Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324258/Gau-7825.inp" -scrdir="/scratch/webmo-13362/324258/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7826. 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; --------------- 1-Chloropropane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Cl 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.76 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 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 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 -60. D8 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 1.451926 0.000000 2.053333 4 17 0 1.451926 0.000000 3.813333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 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 2.514809 1.540000 0.000000 4 Cl 4.080392 2.697431 1.760000 0.000000 5 H 2.740870 2.163046 1.090000 2.358948 0.000000 6 H 2.740870 2.163046 1.090000 2.358948 1.779963 7 H 2.163046 1.090000 2.163046 2.881730 3.059760 8 H 2.163046 1.090000 2.163046 2.881730 2.488748 9 H 1.090000 2.163046 3.462461 4.857252 3.737486 10 H 1.090000 2.163046 2.740870 4.372257 3.080996 11 H 1.090000 2.163046 2.740870 4.372257 2.514809 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 3.737486 2.488748 2.488748 0.000000 10 H 2.514809 2.488748 3.059760 1.779963 0.000000 11 H 3.080996 3.059760 2.488748 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 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 0.864242 2.201984 0.000000 2 6 0 0.864242 0.661984 0.000000 3 6 0 -0.587684 0.148651 0.000000 4 17 0 -0.587684 -1.611349 0.000000 5 1 0 -1.101515 0.511984 0.889981 6 1 0 -1.101515 0.511984 -0.889981 7 1 0 1.378073 0.298651 -0.889981 8 1 0 1.378073 0.298651 0.889981 9 1 0 1.891903 2.565317 0.000000 10 1 0 0.350411 2.565317 -0.889981 11 1 0 0.350411 2.565317 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 25.2723697 2.4379643 2.3213018 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 159.7136795148 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 7.67D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=7243566. 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) = -578.737322994 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 78 NOA= 21 NOB= 21 NVA= 57 NVB= 57 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=7208808. 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= 3.99D-14 3.33D-08 XBig12= 3.03D+00 5.53D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.99D-14 3.33D-08 XBig12= 3.01D-03 2.09D-02. 3 vectors produced by pass 2 Test12= 3.99D-14 3.33D-08 XBig12= 9.42D-06 2.13D-03. 3 vectors produced by pass 3 Test12= 3.99D-14 3.33D-08 XBig12= 2.22D-08 4.77D-05. 3 vectors produced by pass 4 Test12= 3.99D-14 3.33D-08 XBig12= 3.95D-11 2.50D-06. 1 vectors produced by pass 5 Test12= 3.99D-14 3.33D-08 XBig12= 6.80D-14 8.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 16 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 175.6904 Anisotropy = 21.1591 XX= 170.8506 YX= -0.5057 ZX= 0.0000 XY= 5.8752 YY= 189.4160 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.8045 Eigenvalues: 166.8045 170.4702 189.7965 2 C Isotropic = 158.2194 Anisotropy = 29.0729 XX= 165.0076 YX= 14.2692 ZX= 0.0000 XY= 5.2099 YY= 170.0692 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 139.5815 Eigenvalues: 139.5815 157.4754 177.6014 3 C Isotropic = 145.0342 Anisotropy = 47.1677 XX= 143.8828 YX= 14.0806 ZX= 0.0000 XY= 5.4231 YY= 173.5619 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 117.6578 Eigenvalues: 117.6578 140.9654 176.4793 4 Cl Isotropic = 871.8404 Anisotropy = 317.4144 XX= 821.0163 YX= 21.0483 ZX= 0.0000 XY= 20.8912 YY= 1081.7744 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 712.7306 Eigenvalues: 712.7306 819.3407 1083.4500 5 H Isotropic = 29.2888 Anisotropy = 7.3674 XX= 28.1318 YX= -0.5594 ZX= -3.9998 XY= -0.6228 YY= 31.9131 ZY= 3.2601 XZ= -3.8719 YZ= 1.8150 ZZ= 27.8213 Eigenvalues: 23.7709 29.8950 34.2004 6 H Isotropic = 29.2888 Anisotropy = 7.3674 XX= 28.1318 YX= -0.5594 ZX= 3.9998 XY= -0.6228 YY= 31.9131 ZY= -3.2601 XZ= 3.8719 YZ= -1.8150 ZZ= 27.8213 Eigenvalues: 23.7709 29.8950 34.2004 7 H Isotropic = 30.5538 Anisotropy = 5.6488 XX= 30.6679 YX= -0.1034 ZX= -3.9807 XY= 0.6970 YY= 31.0594 ZY= 1.9880 XZ= -3.4042 YZ= 1.5174 ZZ= 29.9340 Eigenvalues: 26.1244 31.2173 34.3196 8 H Isotropic = 30.5538 Anisotropy = 5.6488 XX= 30.6679 YX= -0.1034 ZX= 3.9807 XY= 0.6970 YY= 31.0594 ZY= -1.9880 XZ= 3.4042 YZ= -1.5174 ZZ= 29.9340 Eigenvalues: 26.1244 31.2173 34.3196 9 H Isotropic = 31.1620 Anisotropy = 9.6500 XX= 34.1643 YX= 3.5632 ZX= 0.0000 XY= 4.9675 YY= 32.2928 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.0289 Eigenvalues: 27.0289 28.8618 37.5953 10 H Isotropic = 31.5505 Anisotropy = 7.8741 XX= 28.9996 YX= -0.4573 ZX= 2.3230 XY= -1.0093 YY= 33.1818 ZY= -3.9886 XZ= 2.0564 YZ= -2.8620 ZZ= 32.4702 Eigenvalues: 27.7404 30.1113 36.7999 11 H Isotropic = 31.5505 Anisotropy = 7.8741 XX= 28.9996 YX= -0.4573 ZX= -2.3230 XY= -1.0093 YY= 33.1818 ZY= 3.9886 XZ= -2.0564 YZ= 2.8620 ZZ= 32.4702 Eigenvalues: 27.7404 30.1113 36.7999 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52917 -10.24059 -10.19412 -10.18441 -9.44658 Alpha occ. eigenvalues -- -7.21038 -7.20065 -7.20062 -0.86302 -0.77390 Alpha occ. eigenvalues -- -0.66784 -0.59966 -0.48984 -0.44449 -0.42735 Alpha occ. eigenvalues -- -0.41765 -0.36731 -0.35762 -0.35337 -0.29206 Alpha occ. eigenvalues -- -0.28723 Alpha virt. eigenvalues -- 0.04350 0.09586 0.12547 0.13165 0.15158 Alpha virt. eigenvalues -- 0.17377 0.18055 0.18414 0.20886 0.22835 Alpha virt. eigenvalues -- 0.40010 0.43803 0.46516 0.46777 0.51038 Alpha virt. eigenvalues -- 0.52231 0.53841 0.57459 0.59236 0.64561 Alpha virt. eigenvalues -- 0.67715 0.70535 0.78942 0.84237 0.87050 Alpha virt. eigenvalues -- 0.87228 0.89719 0.90467 0.91009 0.91335 Alpha virt. eigenvalues -- 0.93787 0.96894 1.00060 1.03063 1.11282 Alpha virt. eigenvalues -- 1.16713 1.39979 1.45565 1.50622 1.59397 Alpha virt. eigenvalues -- 1.74897 1.89421 1.89760 1.95697 2.03205 Alpha virt. eigenvalues -- 2.09353 2.21343 2.21593 2.31429 2.34331 Alpha virt. eigenvalues -- 2.38564 2.53831 2.67416 4.09165 4.22430 Alpha virt. eigenvalues -- 4.32304 4.45360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083201 0.346289 -0.042955 0.006213 -0.002334 -0.002334 2 C 0.346289 5.021599 0.358617 -0.068246 -0.037967 -0.037967 3 C -0.042955 0.358617 5.168214 0.228556 0.370424 0.370424 4 Cl 0.006213 -0.068246 0.228556 16.995788 -0.046006 -0.046006 5 H -0.002334 -0.037967 0.370424 -0.046006 0.562271 -0.036915 6 H -0.002334 -0.037967 0.370424 -0.046006 -0.036915 0.562271 7 H -0.037235 0.385026 -0.041587 0.001798 0.005382 -0.005369 8 H -0.037235 0.385026 -0.041587 0.001798 -0.005369 0.005382 9 H 0.377619 -0.028135 0.004285 -0.000203 -0.000080 -0.000080 10 H 0.379115 -0.036221 -0.005318 0.000017 -0.000480 0.005316 11 H 0.379115 -0.036221 -0.005318 0.000017 0.005316 -0.000480 7 8 9 10 11 1 C -0.037235 -0.037235 0.377619 0.379115 0.379115 2 C 0.385026 0.385026 -0.028135 -0.036221 -0.036221 3 C -0.041587 -0.041587 0.004285 -0.005318 -0.005318 4 Cl 0.001798 0.001798 -0.000203 0.000017 0.000017 5 H 0.005382 -0.005369 -0.000080 -0.000480 0.005316 6 H -0.005369 0.005382 -0.000080 0.005316 -0.000480 7 H 0.569627 -0.033031 -0.002826 -0.004373 0.005097 8 H -0.033031 0.569627 -0.002826 0.005097 -0.004373 9 H -0.002826 -0.002826 0.552173 -0.028083 -0.028083 10 H -0.004373 0.005097 -0.028083 0.568147 -0.031219 11 H 0.005097 -0.004373 -0.028083 -0.031219 0.568147 Mulliken charges: 1 1 C -0.449461 2 C -0.251799 3 C -0.363754 4 Cl -0.073726 5 H 0.185757 6 H 0.185757 7 H 0.157490 8 H 0.157490 9 H 0.156241 10 H 0.148003 11 H 0.148003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002786 2 C 0.063180 3 C 0.007761 4 Cl -0.073726 Electronic spatial extent (au): = 532.2143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2909 Y= 2.0961 Z= 0.0000 Tot= 2.1162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6809 YY= -35.2790 ZZ= -32.3668 XY= -1.0179 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7613 YY= -1.8368 ZZ= 1.0754 XY= -1.0179 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4593 YYY= -7.2769 ZZZ= 0.0000 XYY= 0.6111 XXY= 0.6637 XXZ= 0.0000 XZZ= -1.0978 YZZ= -0.2772 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.1122 YYYY= -488.5111 ZZZZ= -54.0492 XXXY= -85.8254 XXXZ= 0.0000 YYYX= -88.0185 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.9406 XXZZ= -34.9408 YYZZ= -91.0167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -30.8465 N-N= 1.597136795148D+02 E-N=-1.686852968684D+03 KE= 5.762145704125D+02 Symmetry A' KE= 5.244725549721D+02 Symmetry A" KE= 5.174201544038D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C3H7Cl1\AVANAARTSEN\25-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1-Chloropropane\\0,1\C\C ,1,1.54\C,2,1.54,1,109.47122063\Cl,3,1.76,2,109.47122063,1,180.,0\H,3, 1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063,1,60.,0\H,2,1.09, 1,109.47122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120.,0\H,1,1.09,2,1 09.47122063,3,180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.4 7122063,3,60.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-578.737323\RM SD=7.679e-09\Dipole=-0.1144564,0.,-0.8246792\Quadrupole=0.5660414,0.79 95641,-1.3656055,0.,-0.7567811,0.\PG=CS [SG(C3H1Cl1),X(H6)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 10.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:58:06 2019.