Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395878/Gau-1041254.inp" -scrdir="/scratch/webmo-1704971/395878/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1041255. Copyright (c) 1988-2019, 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). 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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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SCRF=(PCM,So lvent=Water) ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C5H11Cl 1-chloropentane ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 Cl 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.76 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 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 D1 180. D2 180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 -60. D9 60. D10 120. D11 -120. D12 180. D13 -60. D14 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.09 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.09 estimate D2E/DX2 ! ! R13 R(4,10) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.76 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,13) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 60.0 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D36 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 6 0 1.451926 0.000000 3.593333 5 6 0 2.903852 0.000000 4.106667 6 17 0 2.903852 0.000000 5.866667 7 1 0 3.417683 -0.889981 3.743333 8 1 0 3.417683 0.889981 3.743333 9 1 0 0.938095 0.889981 3.956667 10 1 0 0.938095 -0.889981 3.956667 11 1 0 1.965757 -0.889981 1.690000 12 1 0 1.965757 0.889981 1.690000 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 C 3.875582 2.514809 1.540000 0.000000 5 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 Cl 6.546001 5.210796 4.080392 2.697431 1.760000 7 H 5.146374 4.162607 2.740870 2.163046 1.090000 8 H 5.146374 4.162607 2.740870 2.163046 1.090000 9 H 4.162607 2.740870 2.163046 1.090000 2.163046 10 H 4.162607 2.740870 2.163046 1.090000 2.163046 11 H 2.740870 2.163046 1.090000 2.163046 2.740870 12 H 2.740870 2.163046 1.090000 2.163046 2.740870 13 H 2.163046 1.090000 2.163046 2.740870 4.162607 14 H 2.163046 1.090000 2.163046 2.740870 4.162607 15 H 1.090000 2.163046 3.462461 4.669429 5.952957 16 H 1.090000 2.163046 2.740870 4.162607 5.146374 17 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 Cl 0.000000 7 H 2.358948 0.000000 8 H 2.358948 1.779963 0.000000 9 H 2.881730 3.059760 2.488748 0.000000 10 H 2.881730 2.488748 3.059760 1.779963 0.000000 11 H 4.372257 2.514809 3.080996 3.059760 2.488748 12 H 4.372257 3.080996 2.514809 2.488748 3.059760 13 H 5.308543 4.691553 4.340783 2.514809 3.080996 14 H 5.308543 4.340783 4.691553 3.080996 2.514809 15 H 7.366797 6.117015 6.117015 4.828941 4.828941 16 H 6.731803 5.335291 5.029619 4.340783 4.691553 17 H 6.731803 5.029619 5.335291 4.691553 4.340783 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.737486 3.737486 2.488748 2.488748 0.000000 16 H 3.080996 2.514809 2.488748 3.059760 1.779963 17 H 2.514809 3.080996 3.059760 2.488748 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 -0.532257 3.614405 0.000000 2 6 0 0.356862 2.357000 0.000000 3 6 0 -0.532257 1.099596 0.000000 4 6 0 0.356862 -0.157809 0.000000 5 6 0 -0.532257 -1.415214 0.000000 6 17 0 0.483879 -2.852248 0.000000 7 1 0 -1.161569 -1.415214 0.889981 8 1 0 -1.161569 -1.415214 -0.889981 9 1 0 0.986174 -0.157809 -0.889981 10 1 0 0.986174 -0.157809 0.889981 11 1 0 -1.161569 1.099596 0.889981 12 1 0 -1.161569 1.099596 -0.889981 13 1 0 0.986174 2.357000 -0.889981 14 1 0 0.986174 2.357000 0.889981 15 1 0 0.097055 4.504386 0.000000 16 1 0 -1.161569 3.614405 -0.889981 17 1 0 -1.161569 3.614405 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5465378 0.8114577 0.7877090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 285.1092556890 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 285.0865094916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.532257 3.614405 -0.000000 2 C 2 1.9255 1.100 0.356862 2.357000 -0.000000 3 C 3 1.9255 1.100 -0.532257 1.099596 -0.000000 4 C 4 1.9255 1.100 0.356862 -0.157809 0.000000 5 C 5 1.9255 1.100 -0.532257 -1.415214 0.000000 6 Cl 6 1.9735 1.100 0.483879 -2.852248 0.000000 7 H 7 1.4430 1.100 -1.161569 -1.415214 0.889981 8 H 8 1.4430 1.100 -1.161569 -1.415214 -0.889981 9 H 9 1.4430 1.100 0.986174 -0.157809 -0.889981 10 H 10 1.4430 1.100 0.986174 -0.157809 0.889981 11 H 11 1.4430 1.100 -1.161569 1.099596 0.889981 12 H 12 1.4430 1.100 -1.161569 1.099596 -0.889981 13 H 13 1.4430 1.100 0.986174 2.357000 -0.889981 14 H 14 1.4430 1.100 0.986174 2.357000 0.889981 15 H 15 1.4430 1.100 0.097055 4.504386 -0.000000 16 H 16 1.4430 1.100 -1.161569 3.614405 -0.889981 17 H 17 1.4430 1.100 -1.161569 3.614405 0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 9.27D-06 NBF= 155 81 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 155 81 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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') (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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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'. 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. Inv3: Mode=1 IEnd= 4930572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1031 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 911 236. Error on total polarization charges = 0.01687 SCF Done: E(RB3LYP) = -657.481235947 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0031 ********************************************************************** 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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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 -- -101.54370 -10.22316 -10.17156 -10.16431 -10.16229 Alpha occ. eigenvalues -- -10.15366 -9.45893 -7.22299 -7.21385 -7.21384 Alpha occ. eigenvalues -- -0.87083 -0.80111 -0.74239 -0.66534 -0.60250 Alpha occ. eigenvalues -- -0.58321 -0.49584 -0.45694 -0.44835 -0.42469 Alpha occ. eigenvalues -- -0.41010 -0.40208 -0.37021 -0.35426 -0.33840 Alpha occ. eigenvalues -- -0.33613 -0.33334 -0.30410 -0.29288 Alpha virt. eigenvalues -- 0.00782 0.01254 0.01790 0.02655 0.03197 Alpha virt. eigenvalues -- 0.04594 0.05271 0.05872 0.06128 0.07137 Alpha virt. eigenvalues -- 0.08123 0.09044 0.09199 0.09261 0.09710 Alpha virt. eigenvalues -- 0.10581 0.12276 0.13022 0.13428 0.15205 Alpha virt. eigenvalues -- 0.16185 0.16638 0.17207 0.18197 0.19532 Alpha virt. eigenvalues -- 0.19620 0.20132 0.20869 0.20927 0.21512 Alpha virt. eigenvalues -- 0.22822 0.23862 0.24191 0.24718 0.25608 Alpha virt. eigenvalues -- 0.27157 0.27663 0.29435 0.30449 0.31804 Alpha virt. eigenvalues -- 0.37833 0.38131 0.39407 0.41059 0.41704 Alpha virt. eigenvalues -- 0.42921 0.43165 0.44379 0.46734 0.47453 Alpha virt. eigenvalues -- 0.48088 0.48475 0.48874 0.50855 0.53263 Alpha virt. eigenvalues -- 0.54549 0.55994 0.56291 0.58304 0.58966 Alpha virt. eigenvalues -- 0.60025 0.62398 0.62608 0.63062 0.63409 Alpha virt. eigenvalues -- 0.65733 0.67414 0.67644 0.69982 0.71228 Alpha virt. eigenvalues -- 0.71934 0.73479 0.73959 0.75768 0.78707 Alpha virt. eigenvalues -- 0.82467 0.82687 0.87869 0.89051 0.89991 Alpha virt. eigenvalues -- 0.91077 0.91989 0.93400 0.95528 0.98063 Alpha virt. eigenvalues -- 1.02655 1.03858 1.03863 1.07890 1.11642 Alpha virt. eigenvalues -- 1.14655 1.18188 1.21497 1.21663 1.23681 Alpha virt. eigenvalues -- 1.25078 1.25833 1.27052 1.32306 1.32368 Alpha virt. eigenvalues -- 1.37465 1.38525 1.41911 1.46346 1.46727 Alpha virt. eigenvalues -- 1.48380 1.62323 1.68606 1.70082 1.71142 Alpha virt. eigenvalues -- 1.75393 1.76710 1.84468 1.88499 1.88710 Alpha virt. eigenvalues -- 1.96975 1.98813 2.02140 2.11876 2.13655 Alpha virt. eigenvalues -- 2.16541 2.17524 2.19943 2.23406 2.24190 Alpha virt. eigenvalues -- 2.24881 2.27980 2.30176 2.32535 2.33949 Alpha virt. eigenvalues -- 2.34341 2.34887 2.35256 2.36245 2.39758 Alpha virt. eigenvalues -- 2.40343 2.42673 2.43385 2.43820 2.44956 Alpha virt. eigenvalues -- 2.47637 2.50007 2.53153 2.57965 2.61323 Alpha virt. eigenvalues -- 2.64438 2.67860 2.69343 2.69774 2.70165 Alpha virt. eigenvalues -- 2.71863 2.77263 2.80778 2.81589 2.84482 Alpha virt. eigenvalues -- 2.87605 2.91827 3.03970 3.04459 3.16825 Alpha virt. eigenvalues -- 3.22263 3.23022 3.27045 3.29822 3.32903 Alpha virt. eigenvalues -- 3.34454 3.35965 3.38064 3.40287 3.40911 Alpha virt. eigenvalues -- 3.41197 3.49025 3.51257 3.54922 3.56195 Alpha virt. eigenvalues -- 3.56664 3.58096 3.58640 3.59550 3.60839 Alpha virt. eigenvalues -- 3.65069 3.65175 3.67274 3.67881 3.74118 Alpha virt. eigenvalues -- 3.97326 4.03272 4.19237 4.22366 4.23495 Alpha virt. eigenvalues -- 4.25670 4.28333 4.34580 4.36395 4.39315 Alpha virt. eigenvalues -- 4.50903 4.51576 9.80244 23.83577 23.88751 Alpha virt. eigenvalues -- 23.94414 24.01586 24.06452 25.91252 25.98591 Alpha virt. eigenvalues -- 27.04730 215.80246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363205 0.075618 0.028765 -0.068606 -0.052516 -0.004329 2 C 0.075618 5.457738 -0.185124 0.337123 -0.164997 -0.028025 3 C 0.028765 -0.185124 5.970722 -0.782736 0.395309 0.041344 4 C -0.068606 0.337123 -0.782736 6.620071 -0.570551 -0.125371 5 C -0.052516 -0.164997 0.395309 -0.570551 5.786774 0.325064 6 Cl -0.004329 -0.028025 0.041344 -0.125371 0.325064 16.884650 7 H -0.000880 -0.003867 0.005110 -0.091610 0.460534 -0.044176 8 H -0.000880 -0.003867 0.005110 -0.091610 0.460534 -0.044176 9 H -0.000198 -0.004600 -0.068170 0.473048 -0.057443 0.002564 10 H -0.000198 -0.004600 -0.068170 0.473048 -0.057443 0.002564 11 H 0.004762 -0.069643 0.487020 -0.076291 -0.007120 0.000088 12 H 0.004762 -0.069643 0.487020 -0.076291 -0.007120 0.000088 13 H -0.033462 0.432187 -0.042946 -0.016268 0.000531 0.000007 14 H -0.033462 0.432187 -0.042946 -0.016268 0.000531 0.000007 15 H 0.400452 -0.049586 0.024343 0.000860 0.000042 -0.000000 16 H 0.427499 -0.043943 -0.014251 -0.000863 0.000755 -0.000003 17 H 0.427499 -0.043943 -0.014251 -0.000863 0.000755 -0.000003 7 8 9 10 11 12 1 C -0.000880 -0.000880 -0.000198 -0.000198 0.004762 0.004762 2 C -0.003867 -0.003867 -0.004600 -0.004600 -0.069643 -0.069643 3 C 0.005110 0.005110 -0.068170 -0.068170 0.487020 0.487020 4 C -0.091610 -0.091610 0.473048 0.473048 -0.076291 -0.076291 5 C 0.460534 0.460534 -0.057443 -0.057443 -0.007120 -0.007120 6 Cl -0.044176 -0.044176 0.002564 0.002564 0.000088 0.000088 7 H 0.557230 -0.040895 0.006973 -0.007092 0.003239 -0.000417 8 H -0.040895 0.557230 -0.007092 0.006973 -0.000417 0.003239 9 H 0.006973 -0.007092 0.571369 -0.041881 0.007802 -0.007531 10 H -0.007092 0.006973 -0.041881 0.571369 -0.007531 0.007802 11 H 0.003239 -0.000417 0.007802 -0.007531 0.587932 -0.044908 12 H -0.000417 0.003239 -0.007531 0.007802 -0.044908 0.587932 13 H -0.000027 0.000074 0.003589 -0.000428 0.008096 -0.008160 14 H 0.000074 -0.000027 -0.000428 0.003589 -0.008160 0.008096 15 H 0.000000 0.000000 -0.000006 -0.000006 -0.000112 -0.000112 16 H 0.000011 -0.000020 0.000067 -0.000016 -0.000303 0.003530 17 H -0.000020 0.000011 -0.000016 0.000067 0.003530 -0.000303 13 14 15 16 17 1 C -0.033462 -0.033462 0.400452 0.427499 0.427499 2 C 0.432187 0.432187 -0.049586 -0.043943 -0.043943 3 C -0.042946 -0.042946 0.024343 -0.014251 -0.014251 4 C -0.016268 -0.016268 0.000860 -0.000863 -0.000863 5 C 0.000531 0.000531 0.000042 0.000755 0.000755 6 Cl 0.000007 0.000007 -0.000000 -0.000003 -0.000003 7 H -0.000027 0.000074 0.000000 0.000011 -0.000020 8 H 0.000074 -0.000027 0.000000 -0.000020 0.000011 9 H 0.003589 -0.000428 -0.000006 0.000067 -0.000016 10 H -0.000428 0.003589 -0.000006 -0.000016 0.000067 11 H 0.008096 -0.008160 -0.000112 -0.000303 0.003530 12 H -0.008160 0.008096 -0.000112 0.003530 -0.000303 13 H 0.599206 -0.042584 -0.004728 -0.007401 0.007789 14 H -0.042584 0.599206 -0.004728 0.007789 -0.007401 15 H -0.004728 -0.004728 0.574459 -0.028217 -0.028217 16 H -0.007401 0.007789 -0.028217 0.572930 -0.034451 17 H 0.007789 -0.007401 -0.028217 -0.034451 0.572930 Mulliken charges: 1 1 C -0.538029 2 C -0.063013 3 C -0.226148 4 C 0.013179 5 C -0.513642 6 Cl -0.010296 7 H 0.155813 8 H 0.155813 9 H 0.121952 10 H 0.121952 11 H 0.112018 12 H 0.112018 13 H 0.104525 14 H 0.104525 15 H 0.115555 16 H 0.116889 17 H 0.116889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188696 2 C 0.146037 3 C -0.002113 4 C 0.257083 5 C -0.202015 6 Cl -0.010296 Electronic spatial extent (au): = 1410.8936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2214 Y= 2.4086 Z= 0.0000 Tot= 2.7006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1218 YY= -56.5908 ZZ= -45.7975 XY= 2.7375 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7149 YY= -6.7541 ZZ= 4.0392 XY= 2.7375 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3242 YYY= 8.0711 ZZZ= -0.0000 XYY= 0.8140 XXY= -5.1259 XXZ= 0.0000 XZZ= -1.1650 YZZ= -1.8335 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.9504 YYYY= -1786.9674 ZZZZ= -86.7289 XXXY= 79.8181 XXXZ= 0.0000 YYYX= 92.3653 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -307.5182 XXZZ= -38.1689 YYZZ= -296.6566 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.1824 N-N= 2.850865094916D+02 E-N=-2.120500308603D+03 KE= 6.554497060482D+02 Symmetry A' KE= 5.996047220892D+02 Symmetry A" KE= 5.584498395900D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006527665 0.000000000 0.012039305 2 6 0.016306846 -0.000000000 -0.015505972 3 6 -0.018590394 -0.000000000 0.015562319 4 6 0.019214557 0.000000000 -0.009651228 5 6 -0.018391694 -0.000000000 -0.027147634 6 17 0.006231528 0.000000000 0.023935063 7 1 0.002092533 0.001116286 0.004004317 8 1 0.002092533 -0.001116286 0.004004317 9 1 -0.001523747 -0.000343711 0.002044134 10 1 -0.001523747 0.000343711 0.002044134 11 1 0.002583294 -0.000192135 -0.002402047 12 1 0.002583294 0.000192135 -0.002402047 13 1 -0.002440696 -0.000203636 0.002598313 14 1 -0.002440696 0.000203636 0.002598313 15 1 0.000164748 0.000000000 -0.004947717 16 1 0.000084653 0.000094034 -0.003386785 17 1 0.000084653 -0.000094034 -0.003386785 ------------------------------------------------------------------- Cartesian Forces: Max 0.027147634 RMS 0.008384744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023934901 RMS 0.004170412 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.03840 0.03840 0.04896 0.04896 0.04896 Eigenvalues --- 0.05720 0.05720 0.05720 0.05976 0.07655 Eigenvalues --- 0.07655 0.07655 0.11701 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.21948 0.21948 0.22461 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.29539 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-6.78558841D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04054841 RMS(Int)= 0.00050476 Iteration 2 RMS(Cart)= 0.00077423 RMS(Int)= 0.00022415 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022415 ClnCor: largest displacement from symmetrization is 7.23D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00032 0.00000 -0.00109 -0.00109 2.90909 R2 2.05980 0.00149 0.00000 0.00421 0.00421 2.06401 R3 2.05980 0.00125 0.00000 0.00351 0.00351 2.06331 R4 2.05980 0.00125 0.00000 0.00351 0.00351 2.06331 R5 2.91018 -0.00160 0.00000 -0.00548 -0.00548 2.90469 R6 2.05980 0.00185 0.00000 0.00521 0.00521 2.06502 R7 2.05980 0.00185 0.00000 0.00521 0.00521 2.06502 R8 2.91018 -0.00077 0.00000 -0.00263 -0.00263 2.90755 R9 2.05980 0.00218 0.00000 0.00613 0.00613 2.06593 R10 2.05980 0.00218 0.00000 0.00613 0.00613 2.06593 R11 2.91018 -0.00592 0.00000 -0.02028 -0.02028 2.88990 R12 2.05980 0.00112 0.00000 0.00315 0.00315 2.06295 R13 2.05980 0.00112 0.00000 0.00315 0.00315 2.06295 R14 3.32592 0.02393 0.00000 0.07921 0.07921 3.40513 R15 2.05980 -0.00126 0.00000 -0.00355 -0.00355 2.05625 R16 2.05980 -0.00126 0.00000 -0.00355 -0.00355 2.05625 A1 1.91063 0.00566 0.00000 0.03547 0.03509 1.94573 A2 1.91063 0.00284 0.00000 0.01630 0.01607 1.92671 A3 1.91063 0.00284 0.00000 0.01630 0.01607 1.92671 A4 1.91063 -0.00406 0.00000 -0.02282 -0.02318 1.88746 A5 1.91063 -0.00406 0.00000 -0.02282 -0.02318 1.88746 A6 1.91063 -0.00324 0.00000 -0.02243 -0.02250 1.88813 A7 1.91063 0.01019 0.00000 0.05577 0.05535 1.96598 A8 1.91063 -0.00214 0.00000 -0.00051 -0.00070 1.90993 A9 1.91063 -0.00214 0.00000 -0.00051 -0.00070 1.90993 A10 1.91063 -0.00294 0.00000 -0.01008 -0.01063 1.90000 A11 1.91063 -0.00294 0.00000 -0.01008 -0.01063 1.90000 A12 1.91063 -0.00002 0.00000 -0.03458 -0.03484 1.87580 A13 1.91063 0.01014 0.00000 0.05503 0.05465 1.96528 A14 1.91063 -0.00282 0.00000 -0.00880 -0.00925 1.90138 A15 1.91063 -0.00282 0.00000 -0.00880 -0.00925 1.90138 A16 1.91063 -0.00230 0.00000 -0.00249 -0.00271 1.90792 A17 1.91063 -0.00230 0.00000 -0.00249 -0.00271 1.90792 A18 1.91063 0.00010 0.00000 -0.03247 -0.03270 1.87793 A19 1.91063 0.00638 0.00000 0.03558 0.03539 1.94602 A20 1.91063 -0.00111 0.00000 0.00255 0.00251 1.91314 A21 1.91063 -0.00111 0.00000 0.00255 0.00251 1.91314 A22 1.91063 -0.00199 0.00000 -0.00805 -0.00835 1.90228 A23 1.91063 -0.00199 0.00000 -0.00805 -0.00835 1.90228 A24 1.91063 -0.00018 0.00000 -0.02458 -0.02471 1.88592 A25 1.91063 0.01288 0.00000 0.05354 0.05297 1.96361 A26 1.91063 0.00281 0.00000 0.02149 0.02103 1.93166 A27 1.91063 0.00281 0.00000 0.02149 0.02103 1.93166 A28 1.91063 -0.00784 0.00000 -0.04183 -0.04238 1.86826 A29 1.91063 -0.00784 0.00000 -0.04183 -0.04238 1.86826 A30 1.91063 -0.00282 0.00000 -0.01285 -0.01316 1.89747 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00132 0.00000 0.02149 0.02161 -1.02558 D3 1.04720 -0.00132 0.00000 -0.02149 -0.02161 1.02558 D4 -1.04720 0.00024 0.00000 0.00376 0.00383 -1.04337 D5 1.04720 0.00156 0.00000 0.02525 0.02545 1.07264 D6 3.14159 -0.00108 0.00000 -0.01774 -0.01778 3.12381 D7 1.04720 -0.00024 0.00000 -0.00376 -0.00383 1.04337 D8 3.14159 0.00108 0.00000 0.01774 0.01778 -3.12381 D9 -1.04720 -0.00156 0.00000 -0.02525 -0.02545 -1.07264 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00167 0.00000 0.02527 0.02522 -1.02198 D12 1.04720 -0.00167 0.00000 -0.02527 -0.02522 1.02198 D13 1.04720 -0.00181 0.00000 -0.02735 -0.02726 1.01994 D14 3.14159 -0.00014 0.00000 -0.00208 -0.00205 3.13955 D15 -1.04720 -0.00348 0.00000 -0.05262 -0.05248 -1.09968 D16 -1.04720 0.00181 0.00000 0.02735 0.02726 -1.01994 D17 1.04720 0.00348 0.00000 0.05262 0.05248 1.09968 D18 3.14159 0.00014 0.00000 0.00208 0.00205 -3.13955 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00079 0.00000 0.01349 0.01357 -1.03362 D21 1.04720 -0.00079 0.00000 -0.01349 -0.01357 1.03362 D22 1.04720 -0.00135 0.00000 -0.02140 -0.02149 1.02571 D23 3.14159 -0.00056 0.00000 -0.00791 -0.00792 3.13368 D24 -1.04720 -0.00214 0.00000 -0.03489 -0.03506 -1.08226 D25 -1.04720 0.00135 0.00000 0.02140 0.02149 -1.02571 D26 1.04720 0.00214 0.00000 0.03489 0.03506 1.08226 D27 3.14159 0.00056 0.00000 0.00791 0.00792 -3.13368 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 -0.00529 -0.00523 -1.05242 D30 1.04720 -0.00000 0.00000 0.00529 0.00523 1.05242 D31 1.04720 -0.00133 0.00000 -0.01998 -0.01992 1.02728 D32 3.14159 -0.00133 0.00000 -0.02527 -0.02514 3.11645 D33 -1.04720 -0.00134 0.00000 -0.01470 -0.01469 -1.06189 D34 -1.04720 0.00133 0.00000 0.01998 0.01992 -1.02728 D35 1.04720 0.00134 0.00000 0.01470 0.01469 1.06189 D36 3.14159 0.00133 0.00000 0.02527 0.02514 -3.11645 Item Value Threshold Converged? Maximum Force 0.023935 0.000450 NO RMS Force 0.004170 0.000300 NO Maximum Displacement 0.134192 0.001800 NO RMS Displacement 0.040012 0.001200 NO Predicted change in Energy=-3.556667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029353 0.000000 -0.032718 2 6 0 0.004968 0.000000 1.506322 3 6 0 1.436433 0.000000 2.066303 4 6 0 1.469653 0.000000 3.604553 5 6 0 2.904293 0.000000 4.134154 6 17 0 2.974863 0.000000 5.934687 7 1 0 3.439397 -0.884295 3.794015 8 1 0 3.439397 0.884295 3.794015 9 1 0 0.951490 0.883489 3.982302 10 1 0 0.951490 -0.883489 3.982302 11 1 0 1.963430 -0.882191 1.693216 12 1 0 1.963430 0.882191 1.693216 13 1 0 -0.521221 0.881110 1.881679 14 1 0 -0.521221 -0.881110 1.881679 15 1 0 -1.054372 0.000000 -0.409941 16 1 0 0.477144 0.884349 -0.424559 17 1 0 0.477144 -0.884349 -0.424559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539423 0.000000 3 C 2.560159 1.537098 0.000000 4 C 3.934051 2.558881 1.538609 0.000000 5 C 5.095989 3.913002 2.535868 1.529271 0.000000 6 Cl 6.680961 5.332044 4.163072 2.774020 1.801915 7 H 5.240047 4.220287 2.789056 2.167433 1.088122 8 H 5.240047 4.220287 2.789056 2.167433 1.088122 9 H 4.226463 2.794088 2.164896 1.091668 2.148732 10 H 4.226463 2.794088 2.164896 1.091668 2.148732 11 H 2.779981 2.156099 1.093243 2.162241 2.760736 12 H 2.779981 2.156099 1.093243 2.162241 2.760736 13 H 2.164071 1.092759 2.154727 2.776369 4.193345 14 H 2.164071 1.092759 2.154727 2.776369 4.193345 15 H 1.092228 2.189581 3.512248 4.742031 6.026593 16 H 1.091857 2.175621 2.811886 4.242745 5.239751 17 H 1.091857 2.175621 2.811886 4.242745 5.239751 6 7 8 9 10 6 Cl 0.000000 7 H 2.362254 0.000000 8 H 2.362254 1.768590 0.000000 9 H 2.947270 3.057809 2.495022 0.000000 10 H 2.947270 2.495022 3.057809 1.766978 0.000000 11 H 4.448745 2.567458 3.116458 3.062934 2.502786 12 H 4.448745 3.116458 2.567458 2.502786 3.062934 13 H 5.424559 4.739217 4.398129 2.565443 3.113728 14 H 5.424559 4.398129 4.739217 3.113728 2.565443 15 H 7.515919 6.216847 6.216847 4.908750 4.908750 16 H 6.889172 5.449717 5.154737 4.432316 4.771863 17 H 6.889172 5.154737 5.449717 4.771863 4.432316 11 12 13 14 15 11 H 0.000000 12 H 1.764382 0.000000 13 H 3.052579 2.491789 0.000000 14 H 2.491789 3.052579 1.762219 0.000000 15 H 3.782679 3.782679 2.512394 2.512394 0.000000 16 H 3.132840 2.587281 2.513061 3.071207 1.768567 17 H 2.587281 3.132840 3.071207 2.513061 1.768567 16 17 16 H 0.000000 17 H 1.768698 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 3.172843 1.941082 -0.000000 2 6 0 2.342634 0.644711 0.000000 3 6 0 0.828858 0.911448 -0.000000 4 6 0 -0.000000 -0.384820 0.000000 5 6 0 -1.500680 -0.090490 -0.000000 6 17 0 -2.497921 -1.591292 0.000000 7 1 0 -1.780615 0.478427 0.884295 8 1 0 -1.780615 0.478427 -0.884295 9 1 0 0.245897 -0.977038 -0.883489 10 1 0 0.245897 -0.977038 0.883489 11 1 0 0.572990 1.504282 0.882191 12 1 0 0.572990 1.504282 -0.882191 13 1 0 2.596631 0.050360 -0.881110 14 1 0 2.596631 0.050360 0.881110 15 1 0 4.244440 1.729793 0.000000 16 1 0 2.944242 2.539262 -0.884349 17 1 0 2.944242 2.539262 0.884349 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1239114 0.7786727 0.7580042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 281.9278075195 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 281.9053870744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.172843 1.941082 -0.000000 2 C 2 1.9255 1.100 2.342634 0.644711 0.000000 3 C 3 1.9255 1.100 0.828858 0.911448 -0.000000 4 C 4 1.9255 1.100 -0.000000 -0.384820 0.000000 5 C 5 1.9255 1.100 -1.500680 -0.090490 -0.000000 6 Cl 6 1.9735 1.100 -2.497921 -1.591292 0.000000 7 H 7 1.4430 1.100 -1.780615 0.478427 0.884295 8 H 8 1.4430 1.100 -1.780615 0.478427 -0.884295 9 H 9 1.4430 1.100 0.245897 -0.977038 -0.883489 10 H 10 1.4430 1.100 0.245897 -0.977038 0.883489 11 H 11 1.4430 1.100 0.572990 1.504282 0.882191 12 H 12 1.4430 1.100 0.572990 1.504282 -0.882191 13 H 13 1.4430 1.100 2.596631 0.050360 -0.881110 14 H 14 1.4430 1.100 2.596631 0.050360 0.881110 15 H 15 1.4430 1.100 4.244440 1.729793 -0.000000 16 H 16 1.4430 1.100 2.944242 2.539262 -0.884349 17 H 17 1.4430 1.100 2.944242 2.539262 0.884349 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 8.57D-06 NBF= 155 81 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 155 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395878/Gau-1041255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834587 0.000000 0.000000 0.550876 Ang= 66.85 deg. 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") (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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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. Inv3: Mode=1 IEnd= 5346675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 447. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 860 64. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1093 357. Error on total polarization charges = 0.01699 SCF Done: E(RB3LYP) = -657.485001386 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0032 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595691 0.000000000 0.007110268 2 6 0.004583071 0.000000000 -0.004255540 3 6 -0.004407558 0.000000000 0.003424472 4 6 0.005292422 -0.000000000 -0.000390422 5 6 -0.006087417 0.000000000 -0.016948890 6 17 0.000092985 0.000000000 0.007086007 7 1 0.000854910 -0.000258706 0.002280814 8 1 0.000854910 0.000258706 0.002280814 9 1 -0.001375387 0.000023036 0.000719729 10 1 -0.001375387 -0.000023036 0.000719729 11 1 0.001604118 -0.000081146 -0.000874937 12 1 0.001604118 0.000081146 -0.000874937 13 1 -0.001484965 0.000040006 0.000868879 14 1 -0.001484965 -0.000040006 0.000868879 15 1 0.000139057 0.000000000 0.000272806 16 1 0.000297200 0.000281334 -0.001143835 17 1 0.000297200 -0.000281334 -0.001143835 ------------------------------------------------------------------- Cartesian Forces: Max 0.016948890 RMS 0.003302886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007084162 RMS 0.001576423 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-03 DEPred=-3.56D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4392D-01 Trust test= 1.06D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03466 Eigenvalues --- 0.03475 0.03593 0.04471 0.04770 0.04800 Eigenvalues --- 0.05320 0.05420 0.05545 0.05698 0.08044 Eigenvalues --- 0.08229 0.08250 0.11992 0.12138 0.12147 Eigenvalues --- 0.14372 0.16000 0.16000 0.16000 0.16170 Eigenvalues --- 0.21585 0.21945 0.22124 0.23216 0.26703 Eigenvalues --- 0.28519 0.28519 0.28568 0.32741 0.34699 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35031 RFO step: Lambda=-1.12544864D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.16329. Iteration 1 RMS(Cart)= 0.00873354 RMS(Int)= 0.00020123 Iteration 2 RMS(Cart)= 0.00016399 RMS(Int)= 0.00014727 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014727 ClnCor: largest displacement from symmetrization is 1.86D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90909 -0.00512 -0.00018 -0.02078 -0.02095 2.88813 R2 2.06401 -0.00022 0.00069 -0.00075 -0.00007 2.06395 R3 2.06331 0.00078 0.00057 0.00258 0.00315 2.06646 R4 2.06331 0.00078 0.00057 0.00258 0.00315 2.06646 R5 2.90469 -0.00368 -0.00090 -0.01491 -0.01581 2.88889 R6 2.06502 0.00105 0.00085 0.00347 0.00432 2.06934 R7 2.06502 0.00105 0.00085 0.00347 0.00432 2.06934 R8 2.90755 -0.00429 -0.00043 -0.01739 -0.01782 2.88973 R9 2.06593 0.00114 0.00100 0.00377 0.00477 2.07070 R10 2.06593 0.00114 0.00100 0.00377 0.00477 2.07070 R11 2.88990 -0.00586 -0.00331 -0.02372 -0.02703 2.86287 R12 2.06295 0.00092 0.00051 0.00306 0.00357 2.06652 R13 2.06295 0.00092 0.00051 0.00306 0.00357 2.06652 R14 3.40513 0.00708 0.01293 0.02765 0.04058 3.44571 R15 2.05625 -0.00008 -0.00058 -0.00027 -0.00085 2.05540 R16 2.05625 -0.00008 -0.00058 -0.00027 -0.00085 2.05540 A1 1.94573 -0.00077 0.00573 -0.00646 -0.00079 1.94494 A2 1.92671 0.00120 0.00262 0.00909 0.01164 1.93834 A3 1.92671 0.00120 0.00262 0.00909 0.01164 1.93834 A4 1.88746 -0.00032 -0.00378 -0.00324 -0.00708 1.88038 A5 1.88746 -0.00032 -0.00378 -0.00324 -0.00708 1.88038 A6 1.88813 -0.00105 -0.00367 -0.00574 -0.00951 1.87862 A7 1.96598 -0.00136 0.00904 -0.00411 0.00481 1.97080 A8 1.90993 0.00049 -0.00011 0.00354 0.00337 1.91330 A9 1.90993 0.00049 -0.00011 0.00354 0.00337 1.91330 A10 1.90000 0.00067 -0.00174 0.00585 0.00400 1.90400 A11 1.90000 0.00067 -0.00174 0.00585 0.00400 1.90400 A12 1.87580 -0.00094 -0.00569 -0.01529 -0.02101 1.85479 A13 1.96528 -0.00160 0.00892 -0.00533 0.00349 1.96878 A14 1.90138 0.00078 -0.00151 0.00680 0.00519 1.90657 A15 1.90138 0.00078 -0.00151 0.00680 0.00519 1.90657 A16 1.90792 0.00053 -0.00044 0.00345 0.00294 1.91086 A17 1.90792 0.00053 -0.00044 0.00345 0.00294 1.91086 A18 1.87793 -0.00101 -0.00534 -0.01575 -0.02111 1.85683 A19 1.94602 -0.00267 0.00578 -0.01208 -0.00632 1.93970 A20 1.91314 0.00081 0.00041 0.00429 0.00470 1.91785 A21 1.91314 0.00081 0.00041 0.00429 0.00470 1.91785 A22 1.90228 0.00108 -0.00136 0.00785 0.00644 1.90872 A23 1.90228 0.00108 -0.00136 0.00785 0.00644 1.90872 A24 1.88592 -0.00107 -0.00403 -0.01224 -0.01629 1.86964 A25 1.96361 -0.00186 0.00865 -0.01569 -0.00700 1.95661 A26 1.93166 0.00245 0.00343 0.02075 0.02369 1.95535 A27 1.93166 0.00245 0.00343 0.02075 0.02369 1.95535 A28 1.86826 -0.00117 -0.00692 -0.01878 -0.02566 1.84259 A29 1.86826 -0.00117 -0.00692 -0.01878 -0.02566 1.84259 A30 1.89747 -0.00091 -0.00215 0.01010 0.00705 1.90452 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02558 0.00028 0.00353 0.00719 0.01074 -1.01484 D3 1.02558 -0.00028 -0.00353 -0.00719 -0.01074 1.01484 D4 -1.04337 -0.00011 0.00063 -0.00223 -0.00162 -1.04499 D5 1.07264 0.00018 0.00416 0.00495 0.00912 1.08177 D6 3.12381 -0.00039 -0.00290 -0.00942 -0.01236 3.11145 D7 1.04337 0.00011 -0.00063 0.00223 0.00162 1.04499 D8 -3.12381 0.00039 0.00290 0.00942 0.01236 -3.11145 D9 -1.07264 -0.00018 -0.00416 -0.00495 -0.00912 -1.08177 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02198 0.00016 0.00412 0.00561 0.00973 -1.01225 D12 1.02198 -0.00016 -0.00412 -0.00561 -0.00973 1.01225 D13 1.01994 -0.00019 -0.00445 -0.00588 -0.01032 1.00961 D14 3.13955 -0.00002 -0.00033 -0.00027 -0.00060 3.13895 D15 -1.09968 -0.00035 -0.00857 -0.01149 -0.02005 -1.11973 D16 -1.01994 0.00019 0.00445 0.00588 0.01032 -1.00961 D17 1.09968 0.00035 0.00857 0.01149 0.02005 1.11973 D18 -3.13955 0.00002 0.00033 0.00027 0.00060 -3.13895 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03362 0.00017 0.00222 0.00489 0.00712 -1.02651 D21 1.03362 -0.00017 -0.00222 -0.00489 -0.00712 1.02651 D22 1.02571 -0.00030 -0.00351 -0.00751 -0.01104 1.01467 D23 3.13368 -0.00013 -0.00129 -0.00262 -0.00392 3.12976 D24 -1.08226 -0.00047 -0.00573 -0.01240 -0.01816 -1.10041 D25 -1.02571 0.00030 0.00351 0.00751 0.01104 -1.01467 D26 1.08226 0.00047 0.00573 0.01240 0.01816 1.10041 D27 -3.13368 0.00013 0.00129 0.00262 0.00392 -3.12976 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.05242 -0.00104 -0.00085 -0.02007 -0.02117 -1.07359 D30 1.05242 0.00104 0.00085 0.02007 0.02117 1.07359 D31 1.02728 -0.00003 -0.00325 -0.00288 -0.00612 1.02116 D32 3.11645 -0.00107 -0.00411 -0.02295 -0.02728 3.08917 D33 -1.06189 0.00102 -0.00240 0.01720 0.01505 -1.04684 D34 -1.02728 0.00003 0.00325 0.00288 0.00612 -1.02116 D35 1.06189 -0.00102 0.00240 -0.01720 -0.01505 1.04684 D36 -3.11645 0.00107 0.00411 0.02295 0.02728 -3.08917 Item Value Threshold Converged? Maximum Force 0.007084 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.044124 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-6.217228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024878 0.000000 -0.020884 2 6 0 0.012574 -0.000000 1.506991 3 6 0 1.434794 0.000000 2.067629 4 6 0 1.469173 -0.000000 3.596422 5 6 0 2.894141 0.000000 4.110805 6 17 0 2.965949 -0.000000 5.932780 7 1 0 3.441219 -0.886158 3.797017 8 1 0 3.441219 0.886158 3.797017 9 1 0 0.945174 0.879757 3.980247 10 1 0 0.945174 -0.879757 3.980247 11 1 0 1.971767 -0.877349 1.689967 12 1 0 1.971767 0.877349 1.689967 13 1 0 -0.522598 0.876102 1.887992 14 1 0 -0.522598 -0.876102 1.887992 15 1 0 -1.050990 -0.000000 -0.395022 16 1 0 0.477537 0.882638 -0.426250 17 1 0 0.477537 -0.882638 -0.426250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528335 0.000000 3 C 2.548044 1.528733 0.000000 4 C 3.913706 2.547038 1.529180 0.000000 5 C 5.058807 3.883719 2.510829 1.514967 0.000000 6 Cl 6.662670 5.320717 4.157383 2.774691 1.823390 7 H 5.232157 4.217238 2.793170 2.171285 1.087673 8 H 5.232157 4.217238 2.793170 2.171285 1.087673 9 H 4.209991 2.785805 2.161436 1.093558 2.142309 10 H 4.209991 2.785805 2.161436 1.093558 2.142309 11 H 2.771885 2.154451 1.095769 2.157988 2.735137 12 H 2.771885 2.154451 1.095769 2.157988 2.735137 13 H 2.158492 1.095045 2.152024 2.766485 4.169240 14 H 2.158492 1.095045 2.152024 2.766485 4.169240 15 H 1.092193 2.179180 3.499110 4.720472 5.988868 16 H 1.093523 2.175469 2.813330 4.236070 5.215735 17 H 1.093523 2.175469 2.813330 4.236070 5.215735 6 7 8 9 10 6 Cl 0.000000 7 H 2.360645 0.000000 8 H 2.360645 1.772316 0.000000 9 H 2.944468 3.063049 2.502769 0.000000 10 H 2.944468 2.502769 3.063049 1.759514 0.000000 11 H 4.445177 2.568857 3.115911 3.063771 2.509836 12 H 4.445177 3.115911 2.568857 2.509836 3.063771 13 H 5.412747 4.739386 4.399582 2.555758 3.100794 14 H 5.412747 4.399582 4.739386 3.100794 2.555758 15 H 7.495124 6.207931 6.207931 4.888929 4.888929 16 H 6.885384 5.454175 5.159400 4.431243 4.768851 17 H 6.885384 5.159400 5.454175 4.768851 4.431243 11 12 13 14 15 11 H 0.000000 12 H 1.754699 0.000000 13 H 3.055431 2.502213 0.000000 14 H 2.502213 3.055431 1.752203 0.000000 15 H 3.775445 3.775445 2.501780 2.501780 0.000000 16 H 3.131877 2.590584 2.521117 3.073947 1.765339 17 H 2.590584 3.131877 3.073947 2.521117 1.765339 16 17 16 H 0.000000 17 H 1.765276 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 3.167121 1.920635 -0.000000 2 6 0 2.335094 0.638630 0.000000 3 6 0 0.829890 0.905806 -0.000000 4 6 0 0.000000 -0.378590 0.000000 5 6 0 -1.483323 -0.070570 -0.000000 6 17 0 -2.498633 -1.585131 0.000000 7 1 0 -1.785061 0.483246 0.886158 8 1 0 -1.785061 0.483246 -0.886158 9 1 0 0.245400 -0.979985 -0.879757 10 1 0 0.245400 -0.979985 0.879757 11 1 0 0.570210 1.508744 0.877349 12 1 0 0.570210 1.508744 -0.877349 13 1 0 2.591491 0.033791 -0.876102 14 1 0 2.591491 0.033791 0.876102 15 1 0 4.237210 1.702012 0.000000 16 1 0 2.951390 2.529078 -0.882638 17 1 0 2.951390 2.529078 0.882638 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1178024 0.7829295 0.7619125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 282.3149776981 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 282.2925126732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.167121 1.920635 -0.000000 2 C 2 1.9255 1.100 2.335094 0.638630 -0.000000 3 C 3 1.9255 1.100 0.829890 0.905806 -0.000000 4 C 4 1.9255 1.100 -0.000000 -0.378590 0.000000 5 C 5 1.9255 1.100 -1.483323 -0.070570 -0.000000 6 Cl 6 1.9735 1.100 -2.498633 -1.585131 0.000000 7 H 7 1.4430 1.100 -1.785061 0.483246 0.886158 8 H 8 1.4430 1.100 -1.785061 0.483246 -0.886158 9 H 9 1.4430 1.100 0.245400 -0.979985 -0.879757 10 H 10 1.4430 1.100 0.245400 -0.979985 0.879757 11 H 11 1.4430 1.100 0.570210 1.508744 0.877349 12 H 12 1.4430 1.100 0.570210 1.508744 -0.877349 13 H 13 1.4430 1.100 2.591491 0.033791 -0.876102 14 H 14 1.4430 1.100 2.591491 0.033791 0.876102 15 H 15 1.4430 1.100 4.237210 1.702012 0.000000 16 H 16 1.4430 1.100 2.951390 2.529078 -0.882638 17 H 17 1.4430 1.100 2.951390 2.529078 0.882638 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 8.23D-06 NBF= 155 81 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 155 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395878/Gau-1041255.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001562 Ang= 0.18 deg. 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") (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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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. Inv3: Mode=1 IEnd= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 1072 367. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1092 1. Error on total polarization charges = 0.01703 SCF Done: E(RB3LYP) = -657.485713987 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0032 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323245 -0.000000000 0.000137612 2 6 -0.000416801 0.000000000 0.000050356 3 6 0.000553627 0.000000000 -0.001225708 4 6 -0.000067784 -0.000000000 0.002186439 5 6 0.000603209 0.000000000 -0.004999117 6 17 -0.000420111 -0.000000000 0.002958549 7 1 -0.000140806 -0.000071951 0.000396680 8 1 -0.000140806 0.000071951 0.000396680 9 1 -0.000100404 -0.000035786 -0.000142630 10 1 -0.000100404 0.000035786 -0.000142630 11 1 0.000013264 0.000015710 0.000026131 12 1 0.000013264 -0.000015710 0.000026131 13 1 -0.000040978 0.000070367 -0.000034309 14 1 -0.000040978 -0.000070367 -0.000034309 15 1 -0.000145251 0.000000000 0.000172806 16 1 0.000053857 -0.000017667 0.000113660 17 1 0.000053857 0.000017667 0.000113660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004999117 RMS 0.000904318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002939753 RMS 0.000416485 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.13D-04 DEPred=-6.22D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5315D-01 Trust test= 1.15D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03393 Eigenvalues --- 0.03408 0.03587 0.04228 0.04730 0.04775 Eigenvalues --- 0.05331 0.05333 0.05378 0.05454 0.08025 Eigenvalues --- 0.08311 0.08340 0.11975 0.12198 0.12215 Eigenvalues --- 0.14266 0.16000 0.16000 0.16006 0.16171 Eigenvalues --- 0.21022 0.21903 0.22174 0.22362 0.26171 Eigenvalues --- 0.28519 0.28557 0.28666 0.32955 0.34755 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.35209 RFO step: Lambda=-5.21800861D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.16553. Iteration 1 RMS(Cart)= 0.00321915 RMS(Int)= 0.00003282 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00003110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003110 ClnCor: largest displacement from symmetrization is 6.75D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88813 -0.00054 -0.00347 0.00033 -0.00314 2.88499 R2 2.06395 0.00008 -0.00001 0.00041 0.00040 2.06435 R3 2.06646 -0.00003 0.00052 -0.00037 0.00015 2.06661 R4 2.06646 -0.00003 0.00052 -0.00037 0.00015 2.06661 R5 2.88889 0.00001 -0.00262 0.00177 -0.00084 2.88804 R6 2.06934 0.00006 0.00072 -0.00013 0.00058 2.06992 R7 2.06934 0.00006 0.00072 -0.00013 0.00058 2.06992 R8 2.88973 0.00065 -0.00295 0.00470 0.00175 2.89148 R9 2.07070 -0.00002 0.00079 -0.00042 0.00037 2.07108 R10 2.07070 -0.00002 0.00079 -0.00042 0.00037 2.07108 R11 2.86287 -0.00052 -0.00447 0.00051 -0.00397 2.85890 R12 2.06652 -0.00003 0.00059 -0.00043 0.00016 2.06669 R13 2.06652 -0.00003 0.00059 -0.00043 0.00016 2.06669 R14 3.44571 0.00294 0.00672 0.00932 0.01604 3.46174 R15 2.05540 -0.00013 -0.00014 -0.00044 -0.00058 2.05482 R16 2.05540 -0.00013 -0.00014 -0.00044 -0.00058 2.05482 A1 1.94494 -0.00024 -0.00013 -0.00032 -0.00045 1.94449 A2 1.93834 -0.00009 0.00193 -0.00154 0.00038 1.93872 A3 1.93834 -0.00009 0.00193 -0.00154 0.00038 1.93872 A4 1.88038 0.00018 -0.00117 0.00141 0.00024 1.88062 A5 1.88038 0.00018 -0.00117 0.00141 0.00024 1.88062 A6 1.87862 0.00008 -0.00157 0.00078 -0.00081 1.87781 A7 1.97080 -0.00048 0.00080 -0.00148 -0.00069 1.97011 A8 1.91330 0.00011 0.00056 -0.00030 0.00026 1.91356 A9 1.91330 0.00011 0.00056 -0.00030 0.00026 1.91356 A10 1.90400 0.00017 0.00066 0.00010 0.00076 1.90476 A11 1.90400 0.00017 0.00066 0.00010 0.00076 1.90476 A12 1.85479 -0.00006 -0.00348 0.00209 -0.00139 1.85340 A13 1.96878 -0.00056 0.00058 -0.00167 -0.00110 1.96768 A14 1.90657 0.00019 0.00086 -0.00001 0.00085 1.90742 A15 1.90657 0.00019 0.00086 -0.00001 0.00085 1.90742 A16 1.91086 0.00015 0.00049 0.00004 0.00052 1.91139 A17 1.91086 0.00015 0.00049 0.00004 0.00052 1.91139 A18 1.85683 -0.00009 -0.00349 0.00180 -0.00169 1.85514 A19 1.93970 -0.00038 -0.00105 -0.00009 -0.00113 1.93857 A20 1.91785 0.00001 0.00078 -0.00140 -0.00062 1.91723 A21 1.91785 0.00001 0.00078 -0.00140 -0.00062 1.91723 A22 1.90872 0.00022 0.00107 0.00088 0.00195 1.91067 A23 1.90872 0.00022 0.00107 0.00088 0.00195 1.91067 A24 1.86964 -0.00007 -0.00270 0.00118 -0.00152 1.86812 A25 1.95661 -0.00148 -0.00116 -0.00661 -0.00774 1.94887 A26 1.95535 0.00035 0.00392 0.00095 0.00477 1.96012 A27 1.95535 0.00035 0.00392 0.00095 0.00477 1.96012 A28 1.84259 0.00035 -0.00425 0.00038 -0.00385 1.83875 A29 1.84259 0.00035 -0.00425 0.00038 -0.00385 1.83875 A30 1.90452 0.00010 0.00117 0.00407 0.00504 1.90957 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01484 -0.00003 0.00178 -0.00109 0.00069 -1.01415 D3 1.01484 0.00003 -0.00178 0.00109 -0.00069 1.01415 D4 -1.04499 0.00001 -0.00027 0.00053 0.00026 -1.04472 D5 1.08177 -0.00002 0.00151 -0.00056 0.00095 1.08272 D6 3.11145 0.00004 -0.00205 0.00162 -0.00043 3.11102 D7 1.04499 -0.00001 0.00027 -0.00053 -0.00026 1.04472 D8 -3.11145 -0.00004 0.00205 -0.00162 0.00043 -3.11102 D9 -1.08177 0.00002 -0.00151 0.00056 -0.00095 -1.08272 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01225 -0.00005 0.00161 -0.00108 0.00053 -1.01172 D12 1.01225 0.00005 -0.00161 0.00108 -0.00053 1.01172 D13 1.00961 0.00006 -0.00171 0.00130 -0.00041 1.00920 D14 3.13895 0.00001 -0.00010 0.00022 0.00013 3.13908 D15 -1.11973 0.00011 -0.00332 0.00238 -0.00094 -1.12067 D16 -1.00961 -0.00006 0.00171 -0.00130 0.00041 -1.00920 D17 1.11973 -0.00011 0.00332 -0.00238 0.00094 1.12067 D18 -3.13895 -0.00001 0.00010 -0.00022 -0.00013 -3.13908 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02651 0.00003 0.00118 0.00012 0.00129 -1.02521 D21 1.02651 -0.00003 -0.00118 -0.00012 -0.00129 1.02521 D22 1.01467 0.00003 -0.00183 0.00111 -0.00072 1.01395 D23 3.12976 0.00007 -0.00065 0.00122 0.00057 3.13033 D24 -1.10041 -0.00000 -0.00301 0.00099 -0.00201 -1.10242 D25 -1.01467 -0.00003 0.00183 -0.00111 0.00072 -1.01395 D26 1.10041 0.00000 0.00301 -0.00099 0.00201 1.10242 D27 -3.12976 -0.00007 0.00065 -0.00122 -0.00057 -3.13033 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.07359 -0.00032 -0.00350 -0.00338 -0.00694 -1.08053 D30 1.07359 0.00032 0.00350 0.00338 0.00694 1.08053 D31 1.02116 0.00008 -0.00101 0.00122 0.00021 1.02137 D32 3.08917 -0.00024 -0.00452 -0.00216 -0.00673 3.08244 D33 -1.04684 0.00041 0.00249 0.00460 0.00714 -1.03969 D34 -1.02116 -0.00008 0.00101 -0.00122 -0.00021 -1.02137 D35 1.04684 -0.00041 -0.00249 -0.00460 -0.00714 1.03969 D36 -3.08917 0.00024 0.00452 0.00216 0.00673 -3.08244 Item Value Threshold Converged? Maximum Force 0.002940 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.018228 0.001800 NO RMS Displacement 0.003226 0.001200 NO Predicted change in Energy=-4.074345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025865 0.000000 -0.019007 2 6 0 0.013114 -0.000000 1.507169 3 6 0 1.435879 0.000000 2.065201 4 6 0 1.471227 -0.000000 3.594900 5 6 0 2.895119 0.000000 4.106072 6 17 0 2.956303 -0.000000 5.936925 7 1 0 3.443617 -0.887495 3.799695 8 1 0 3.443617 0.887495 3.799695 9 1 0 0.946155 0.879333 3.978474 10 1 0 0.946155 -0.879333 3.978474 11 1 0 1.973230 -0.876953 1.686587 12 1 0 1.973230 0.876953 1.686587 13 1 0 -0.522363 0.875893 1.889107 14 1 0 -0.522363 -0.875893 1.889107 15 1 0 -1.052728 -0.000000 -0.391705 16 1 0 0.476317 0.882442 -0.425308 17 1 0 0.476317 -0.882442 -0.425308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526673 0.000000 3 C 2.545706 1.528287 0.000000 4 C 3.911727 2.546511 1.530108 0.000000 5 C 5.054545 3.880754 2.508892 1.512866 0.000000 6 Cl 6.660815 5.318374 4.159560 2.773181 1.831876 7 H 5.235212 4.220388 2.797701 2.172535 1.087365 8 H 5.235212 4.220388 2.797701 2.172535 1.087365 9 H 4.206887 2.784087 2.161867 1.093644 2.141955 10 H 4.206887 2.784087 2.161867 1.093644 2.141955 11 H 2.770285 2.154830 1.095966 2.159332 2.733648 12 H 2.770285 2.154830 1.095966 2.159332 2.733648 13 H 2.157451 1.095354 2.152419 2.766103 4.166690 14 H 2.157451 1.095354 2.152419 2.766103 4.166690 15 H 1.092406 2.177554 3.497078 4.718408 5.984605 16 H 1.093605 2.174334 2.811067 4.234457 5.211785 17 H 1.093605 2.174334 2.811067 4.234457 5.211785 6 7 8 9 10 6 Cl 0.000000 7 H 2.364926 0.000000 8 H 2.364926 1.774989 0.000000 9 H 2.940996 3.064468 2.503867 0.000000 10 H 2.940996 2.503867 3.064468 1.758667 0.000000 11 H 4.449815 2.574369 3.120984 3.064665 2.511501 12 H 4.449815 3.120984 2.574369 2.511501 3.064665 13 H 5.408617 4.742245 4.402213 2.553823 3.098842 14 H 5.408617 4.402213 4.742245 3.098842 2.553823 15 H 7.491588 6.210685 6.210685 4.885410 4.885410 16 H 6.885277 5.457856 5.162901 4.428775 4.766329 17 H 6.885277 5.162901 5.457856 4.766329 4.428775 11 12 13 14 15 11 H 0.000000 12 H 1.753906 0.000000 13 H 3.056382 2.503797 0.000000 14 H 2.503797 3.056382 1.751786 0.000000 15 H 3.774224 3.774224 2.500116 2.500116 0.000000 16 H 3.129907 2.588605 2.520698 3.073373 1.765733 17 H 2.588605 3.129907 3.073373 2.520698 1.765733 16 17 16 H 0.000000 17 H 1.764884 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 3.151610 1.942591 -0.000000 2 6 0 2.328252 0.656973 -0.000000 3 6 0 0.822076 0.916000 -0.000000 4 6 0 -0.000000 -0.374512 0.000000 5 6 0 -1.482883 -0.074808 0.000000 6 17 0 -2.482952 -1.609615 0.000000 7 1 0 -1.793585 0.471251 0.887495 8 1 0 -1.793585 0.471251 -0.887495 9 1 0 0.250699 -0.974495 -0.879333 10 1 0 0.250699 -0.974495 0.879333 11 1 0 0.558304 1.518096 0.876953 12 1 0 0.558304 1.518096 -0.876953 13 1 0 2.588699 0.053004 -0.875893 14 1 0 2.588699 0.053004 0.875893 15 1 0 4.223116 1.729929 -0.000000 16 1 0 2.932260 2.550171 -0.882442 17 1 0 2.932260 2.550171 0.882442 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0423642 0.7834163 0.7621818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 282.2323480804 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 282.2098808150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.151610 1.942591 -0.000000 2 C 2 1.9255 1.100 2.328252 0.656973 -0.000000 3 C 3 1.9255 1.100 0.822076 0.916000 -0.000000 4 C 4 1.9255 1.100 0.000000 -0.374512 0.000000 5 C 5 1.9255 1.100 -1.482883 -0.074808 0.000000 6 Cl 6 1.9735 1.100 -2.482952 -1.609615 0.000000 7 H 7 1.4430 1.100 -1.793585 0.471251 0.887495 8 H 8 1.4430 1.100 -1.793585 0.471251 -0.887495 9 H 9 1.4430 1.100 0.250699 -0.974495 -0.879333 10 H 10 1.4430 1.100 0.250699 -0.974495 0.879333 11 H 11 1.4430 1.100 0.558304 1.518096 0.876953 12 H 12 1.4430 1.100 0.558304 1.518096 -0.876953 13 H 13 1.4430 1.100 2.588699 0.053004 -0.875893 14 H 14 1.4430 1.100 2.588699 0.053004 0.875893 15 H 15 1.4430 1.100 4.223116 1.729929 -0.000000 16 H 16 1.4430 1.100 2.932260 2.550171 -0.882442 17 H 17 1.4430 1.100 2.932260 2.550171 0.882442 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 8.22D-06 NBF= 155 81 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 155 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395878/Gau-1041255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.000000 -0.000000 -0.004140 Ang= -0.47 deg. 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") (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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. Inv3: Mode=1 IEnd= 5362707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1100 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1090 102. Error on total polarization charges = 0.01704 SCF Done: E(RB3LYP) = -657.485765779 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0032 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122281 0.000000000 -0.000703193 2 6 -0.000677157 -0.000000000 0.000656000 3 6 0.000711884 -0.000000000 -0.000872444 4 6 -0.000622974 -0.000000000 0.001015167 5 6 0.000600409 -0.000000000 -0.001576655 6 17 -0.000103436 -0.000000000 0.001003611 7 1 -0.000118473 -0.000012986 0.000172846 8 1 -0.000118473 0.000012986 0.000172846 9 1 0.000127071 -0.000007884 -0.000180468 10 1 0.000127071 0.000007884 -0.000180468 11 1 -0.000159327 0.000015084 0.000142785 12 1 -0.000159327 -0.000015084 0.000142785 13 1 0.000144830 -0.000002311 -0.000078981 14 1 0.000144830 0.000002311 -0.000078981 15 1 0.000002818 -0.000000000 0.000106674 16 1 -0.000011014 -0.000013354 0.000129238 17 1 -0.000011014 0.000013354 0.000129238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576655 RMS 0.000404066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999815 RMS 0.000158017 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.18D-05 DEPred=-4.07D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3774D-02 Trust test= 1.27D+00 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03394 Eigenvalues --- 0.03410 0.03589 0.04141 0.04734 0.04767 Eigenvalues --- 0.04875 0.05378 0.05382 0.05443 0.07950 Eigenvalues --- 0.08302 0.08342 0.11970 0.12193 0.12212 Eigenvalues --- 0.14213 0.15929 0.16000 0.16000 0.16131 Eigenvalues --- 0.18971 0.21786 0.21905 0.22191 0.23787 Eigenvalues --- 0.28518 0.28549 0.28696 0.33723 0.34776 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34863 0.36404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.64101842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42575 -0.42575 Iteration 1 RMS(Cart)= 0.00178317 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 ClnCor: largest displacement from symmetrization is 3.27D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88499 0.00034 -0.00134 0.00226 0.00092 2.88592 R2 2.06435 -0.00004 0.00017 -0.00025 -0.00008 2.06427 R3 2.06661 -0.00006 0.00007 -0.00022 -0.00015 2.06646 R4 2.06661 -0.00006 0.00007 -0.00022 -0.00015 2.06646 R5 2.88804 0.00021 -0.00036 0.00094 0.00058 2.88863 R6 2.06992 -0.00010 0.00025 -0.00047 -0.00022 2.06970 R7 2.06992 -0.00010 0.00025 -0.00047 -0.00022 2.06970 R8 2.89148 0.00043 0.00075 0.00111 0.00186 2.89335 R9 2.07108 -0.00014 0.00016 -0.00053 -0.00038 2.07070 R10 2.07108 -0.00014 0.00016 -0.00053 -0.00038 2.07070 R11 2.85890 0.00017 -0.00169 0.00149 -0.00020 2.85870 R12 2.06669 -0.00013 0.00007 -0.00047 -0.00040 2.06628 R13 2.06669 -0.00013 0.00007 -0.00047 -0.00040 2.06628 R14 3.46174 0.00100 0.00683 0.00056 0.00738 3.46913 R15 2.05482 -0.00010 -0.00025 -0.00023 -0.00048 2.05435 R16 2.05482 -0.00010 -0.00025 -0.00023 -0.00048 2.05435 A1 1.94449 -0.00009 -0.00019 -0.00033 -0.00052 1.94397 A2 1.93872 -0.00011 0.00016 -0.00076 -0.00060 1.93812 A3 1.93872 -0.00011 0.00016 -0.00076 -0.00060 1.93812 A4 1.88062 0.00011 0.00010 0.00053 0.00063 1.88125 A5 1.88062 0.00011 0.00010 0.00053 0.00063 1.88125 A6 1.87781 0.00012 -0.00035 0.00093 0.00058 1.87839 A7 1.97011 -0.00020 -0.00029 -0.00100 -0.00129 1.96882 A8 1.91356 0.00005 0.00011 0.00013 0.00024 1.91380 A9 1.91356 0.00005 0.00011 0.00013 0.00024 1.91380 A10 1.90476 0.00003 0.00032 -0.00048 -0.00016 1.90460 A11 1.90476 0.00003 0.00032 -0.00048 -0.00016 1.90460 A12 1.85340 0.00004 -0.00059 0.00188 0.00129 1.85469 A13 1.96768 -0.00023 -0.00047 -0.00125 -0.00172 1.96596 A14 1.90742 0.00007 0.00036 -0.00007 0.00029 1.90771 A15 1.90742 0.00007 0.00036 -0.00007 0.00029 1.90771 A16 1.91139 0.00003 0.00022 -0.00044 -0.00022 1.91117 A17 1.91139 0.00003 0.00022 -0.00044 -0.00022 1.91117 A18 1.85514 0.00005 -0.00072 0.00249 0.00177 1.85691 A19 1.93857 -0.00002 -0.00048 -0.00008 -0.00056 1.93800 A20 1.91723 -0.00006 -0.00026 -0.00078 -0.00104 1.91618 A21 1.91723 -0.00006 -0.00026 -0.00078 -0.00104 1.91618 A22 1.91067 0.00003 0.00083 -0.00030 0.00053 1.91120 A23 1.91067 0.00003 0.00083 -0.00030 0.00053 1.91120 A24 1.86812 0.00009 -0.00065 0.00233 0.00168 1.86980 A25 1.94887 -0.00039 -0.00330 -0.00027 -0.00356 1.94531 A26 1.96012 0.00006 0.00203 -0.00013 0.00188 1.96200 A27 1.96012 0.00006 0.00203 -0.00013 0.00188 1.96200 A28 1.83875 0.00008 -0.00164 -0.00032 -0.00195 1.83679 A29 1.83875 0.00008 -0.00164 -0.00032 -0.00195 1.83679 A30 1.90957 0.00010 0.00215 0.00117 0.00329 1.91285 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.01415 -0.00005 0.00029 -0.00121 -0.00091 -1.01507 D3 1.01415 0.00005 -0.00029 0.00121 0.00091 1.01507 D4 -1.04472 -0.00000 0.00011 -0.00008 0.00004 -1.04469 D5 1.08272 -0.00005 0.00040 -0.00128 -0.00088 1.08184 D6 3.11102 0.00005 -0.00018 0.00113 0.00095 3.11197 D7 1.04472 0.00000 -0.00011 0.00008 -0.00004 1.04469 D8 -3.11102 -0.00005 0.00018 -0.00113 -0.00095 -3.11197 D9 -1.08272 0.00005 -0.00040 0.00128 0.00088 -1.08184 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.01172 -0.00007 0.00023 -0.00145 -0.00123 -1.01294 D12 1.01172 0.00007 -0.00023 0.00145 0.00123 1.01294 D13 1.00920 0.00004 -0.00017 0.00086 0.00068 1.00988 D14 3.13908 -0.00003 0.00005 -0.00060 -0.00054 3.13853 D15 -1.12067 0.00011 -0.00040 0.00231 0.00191 -1.11876 D16 -1.00920 -0.00004 0.00017 -0.00086 -0.00068 -1.00988 D17 1.12067 -0.00011 0.00040 -0.00231 -0.00191 1.11876 D18 -3.13908 0.00003 -0.00005 0.00060 0.00054 -3.13853 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -1.02521 -0.00002 0.00055 -0.00095 -0.00040 -1.02562 D21 1.02521 0.00002 -0.00055 0.00095 0.00040 1.02562 D22 1.01395 0.00005 -0.00031 0.00125 0.00095 1.01490 D23 3.13033 0.00003 0.00024 0.00030 0.00054 3.13088 D24 -1.10242 0.00007 -0.00086 0.00220 0.00135 -1.10108 D25 -1.01395 -0.00005 0.00031 -0.00125 -0.00095 -1.01490 D26 1.10242 -0.00007 0.00086 -0.00220 -0.00135 1.10108 D27 -3.13033 -0.00003 -0.00024 -0.00030 -0.00054 -3.13088 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 -1.08053 -0.00011 -0.00295 -0.00068 -0.00364 -1.08417 D30 1.08053 0.00011 0.00295 0.00068 0.00364 1.08417 D31 1.02137 0.00007 0.00009 0.00123 0.00132 1.02269 D32 3.08244 -0.00005 -0.00286 0.00056 -0.00232 3.08012 D33 -1.03969 0.00018 0.00304 0.00191 0.00496 -1.03473 D34 -1.02137 -0.00007 -0.00009 -0.00123 -0.00132 -1.02269 D35 1.03969 -0.00018 -0.00304 -0.00191 -0.00496 1.03473 D36 -3.08244 0.00005 0.00286 -0.00056 0.00232 -3.08012 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.008468 0.001800 NO RMS Displacement 0.001784 0.001200 NO Predicted change in Energy=-8.210208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026780 0.000000 -0.019011 2 6 0 0.012784 -0.000000 1.507638 3 6 0 1.436764 0.000000 2.063413 4 6 0 1.472054 -0.000000 3.594099 5 6 0 2.896107 0.000000 4.104509 6 17 0 2.951822 -0.000000 5.939447 7 1 0 3.444886 -0.888320 3.801944 8 1 0 3.444886 0.888320 3.801944 9 1 0 0.947192 0.879707 3.976492 10 1 0 0.947192 -0.879707 3.976492 11 1 0 1.973256 -0.877376 1.685137 12 1 0 1.973256 0.877376 1.685137 13 1 0 -0.521640 0.876224 1.889957 14 1 0 -0.521640 -0.876224 1.889957 15 1 0 -1.053937 -0.000000 -0.390772 16 1 0 0.475380 0.882564 -0.424858 17 1 0 0.475380 -0.882564 -0.424858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527162 0.000000 3 C 2.545280 1.528595 0.000000 4 C 3.911658 2.546132 1.531093 0.000000 5 C 5.054373 3.880372 2.509134 1.512761 0.000000 6 Cl 6.661478 5.317788 4.161615 2.773151 1.835783 7 H 5.238442 4.222828 2.800742 2.173563 1.087113 8 H 5.238442 4.222828 2.800742 2.173563 1.087113 9 H 4.205538 2.782488 2.161813 1.093430 2.142089 10 H 4.205538 2.782488 2.161813 1.093430 2.142089 11 H 2.770208 2.155167 1.095767 2.159891 2.734009 12 H 2.770208 2.155167 1.095767 2.159891 2.734009 13 H 2.157966 1.095238 2.152488 2.765264 4.165694 14 H 2.157966 1.095238 2.152488 2.765264 4.165694 15 H 1.092363 2.177580 3.496658 4.718032 5.984179 16 H 1.093525 2.174271 2.809746 4.233710 5.210950 17 H 1.093525 2.174271 2.809746 4.233710 5.210950 6 7 8 9 10 6 Cl 0.000000 7 H 2.366673 0.000000 8 H 2.366673 1.776639 0.000000 9 H 2.940343 3.065104 2.503801 0.000000 10 H 2.940343 2.503801 3.065104 1.759414 0.000000 11 H 4.452699 2.578118 3.124780 3.064385 2.510602 12 H 4.452699 3.124780 2.578118 2.510602 3.064385 13 H 5.406577 4.743695 4.403314 2.551687 3.097481 14 H 5.406577 4.403314 4.743695 3.097481 2.551687 15 H 7.491180 6.213485 6.213485 4.883789 4.883789 16 H 6.885932 5.460756 5.165642 4.426567 4.764461 17 H 6.885932 5.165642 5.460756 4.764461 4.426567 11 12 13 14 15 11 H 0.000000 12 H 1.754753 0.000000 13 H 3.056399 2.503290 0.000000 14 H 2.503290 3.056399 1.752449 0.000000 15 H 3.774001 3.774001 2.500567 2.500567 0.000000 16 H 3.129393 2.587612 2.520409 3.073395 1.766038 17 H 2.587612 3.129393 3.073395 2.520409 1.766038 16 17 16 H 0.000000 17 H 1.765129 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 3.146163 1.951874 -0.000000 2 6 0 2.325678 0.663842 -0.000000 3 6 0 0.818902 0.921192 -0.000000 4 6 0 0.000000 -0.372502 -0.000000 5 6 0 -1.483465 -0.076234 0.000000 6 17 0 -2.476632 -1.620164 0.000000 7 1 0 -1.797907 0.465828 0.888320 8 1 0 -1.797907 0.465828 -0.888320 9 1 0 0.252814 -0.970658 -0.879707 10 1 0 0.252814 -0.970658 0.879707 11 1 0 0.554001 1.521811 0.877376 12 1 0 0.554001 1.521811 -0.877376 13 1 0 2.586725 0.060823 -0.876224 14 1 0 2.586725 0.060823 0.876224 15 1 0 4.218033 1.741270 -0.000000 16 1 0 2.924892 2.558434 -0.882564 17 1 0 2.924892 2.558434 0.882564 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9990104 0.7833486 0.7620230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 282.1470710876 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 282.1246052380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.146163 1.951874 -0.000000 2 C 2 1.9255 1.100 2.325678 0.663842 -0.000000 3 C 3 1.9255 1.100 0.818902 0.921192 -0.000000 4 C 4 1.9255 1.100 0.000000 -0.372502 -0.000000 5 C 5 1.9255 1.100 -1.483465 -0.076234 0.000000 6 Cl 6 1.9735 1.100 -2.476632 -1.620164 0.000000 7 H 7 1.4430 1.100 -1.797907 0.465828 0.888320 8 H 8 1.4430 1.100 -1.797907 0.465828 -0.888320 9 H 9 1.4430 1.100 0.252814 -0.970658 -0.879707 10 H 10 1.4430 1.100 0.252814 -0.970658 0.879707 11 H 11 1.4430 1.100 0.554001 1.521811 0.877376 12 H 12 1.4430 1.100 0.554001 1.521811 -0.877376 13 H 13 1.4430 1.100 2.586725 0.060823 -0.876224 14 H 14 1.4430 1.100 2.586725 0.060823 0.876224 15 H 15 1.4430 1.100 4.218033 1.741270 -0.000000 16 H 16 1.4430 1.100 2.924892 2.558434 -0.882564 17 H 17 1.4430 1.100 2.924892 2.558434 0.882564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 8.24D-06 NBF= 155 81 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 155 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395878/Gau-1041255.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001697 Ang= -0.19 deg. 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") (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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 885 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1055 557. Error on total polarization charges = 0.01705 SCF Done: E(RB3LYP) = -657.485775217 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0032 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000825 -0.000000000 -0.000331981 2 6 -0.000253306 -0.000000000 0.000275595 3 6 0.000301644 -0.000000000 -0.000250211 4 6 -0.000230995 0.000000000 0.000194757 5 6 0.000100117 -0.000000000 -0.000130847 6 17 0.000028327 0.000000000 0.000150186 7 1 -0.000040982 0.000005762 0.000020048 8 1 -0.000040982 -0.000005762 0.000020048 9 1 0.000085896 -0.000001453 -0.000049227 10 1 0.000085896 0.000001453 -0.000049227 11 1 -0.000077159 0.000015075 0.000054249 12 1 -0.000077159 -0.000015075 0.000054249 13 1 0.000069870 -0.000014964 -0.000056331 14 1 0.000069870 0.000014964 -0.000056331 15 1 0.000009034 -0.000000000 0.000023815 16 1 -0.000015447 -0.000006213 0.000065604 17 1 -0.000015447 0.000006213 0.000065604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331981 RMS 0.000109738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178249 RMS 0.000045738 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.44D-06 DEPred=-8.21D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5450D-02 Trust test= 1.15D+00 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03403 Eigenvalues --- 0.03423 0.03596 0.04016 0.04292 0.04738 Eigenvalues --- 0.04792 0.05384 0.05407 0.05448 0.07989 Eigenvalues --- 0.08282 0.08338 0.11964 0.12178 0.12201 Eigenvalues --- 0.13940 0.15416 0.16000 0.16000 0.16146 Eigenvalues --- 0.18357 0.21542 0.21914 0.22460 0.23324 Eigenvalues --- 0.28527 0.28615 0.28803 0.34001 0.34743 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34854 0.36398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.19262427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44793 -0.60778 0.15984 Iteration 1 RMS(Cart)= 0.00035906 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88592 0.00018 0.00092 -0.00016 0.00076 2.88667 R2 2.06427 -0.00002 -0.00010 0.00003 -0.00007 2.06420 R3 2.06646 -0.00004 -0.00009 -0.00005 -0.00014 2.06632 R4 2.06646 -0.00004 -0.00009 -0.00005 -0.00014 2.06632 R5 2.88863 0.00013 0.00040 0.00020 0.00059 2.88922 R6 2.06970 -0.00007 -0.00019 -0.00007 -0.00026 2.06944 R7 2.06970 -0.00007 -0.00019 -0.00007 -0.00026 2.06944 R8 2.89335 0.00016 0.00055 0.00024 0.00079 2.89414 R9 2.07070 -0.00007 -0.00023 -0.00005 -0.00027 2.07043 R10 2.07070 -0.00007 -0.00023 -0.00005 -0.00027 2.07043 R11 2.85870 0.00006 0.00054 -0.00039 0.00016 2.85886 R12 2.06628 -0.00006 -0.00021 -0.00003 -0.00024 2.06604 R13 2.06628 -0.00006 -0.00021 -0.00003 -0.00024 2.06604 R14 3.46913 0.00015 0.00074 0.00043 0.00118 3.47031 R15 2.05435 -0.00003 -0.00012 -0.00002 -0.00014 2.05420 R16 2.05435 -0.00003 -0.00012 -0.00002 -0.00014 2.05420 A1 1.94397 -0.00000 -0.00016 0.00006 -0.00010 1.94387 A2 1.93812 -0.00006 -0.00033 -0.00023 -0.00056 1.93756 A3 1.93812 -0.00006 -0.00033 -0.00023 -0.00056 1.93756 A4 1.88125 0.00003 0.00024 0.00012 0.00036 1.88161 A5 1.88125 0.00003 0.00024 0.00012 0.00036 1.88161 A6 1.87839 0.00006 0.00039 0.00018 0.00057 1.87896 A7 1.96882 -0.00000 -0.00047 0.00008 -0.00039 1.96844 A8 1.91380 -0.00001 0.00006 -0.00026 -0.00020 1.91360 A9 1.91380 -0.00001 0.00006 -0.00026 -0.00020 1.91360 A10 1.90460 -0.00000 -0.00019 0.00015 -0.00004 1.90456 A11 1.90460 -0.00000 -0.00019 0.00015 -0.00004 1.90456 A12 1.85469 0.00003 0.00080 0.00016 0.00096 1.85565 A13 1.96596 -0.00003 -0.00059 0.00000 -0.00059 1.96537 A14 1.90771 0.00000 -0.00001 -0.00006 -0.00007 1.90765 A15 1.90771 0.00000 -0.00001 -0.00006 -0.00007 1.90765 A16 1.91117 0.00000 -0.00018 0.00007 -0.00011 1.91106 A17 1.91117 0.00000 -0.00018 0.00007 -0.00011 1.91106 A18 1.85691 0.00003 0.00106 -0.00003 0.00104 1.85795 A19 1.93800 0.00003 -0.00007 -0.00010 -0.00018 1.93783 A20 1.91618 -0.00001 -0.00037 0.00020 -0.00017 1.91601 A21 1.91618 -0.00001 -0.00037 0.00020 -0.00017 1.91601 A22 1.91120 -0.00003 -0.00007 -0.00021 -0.00028 1.91092 A23 1.91120 -0.00003 -0.00007 -0.00021 -0.00028 1.91092 A24 1.86980 0.00005 0.00100 0.00013 0.00113 1.87092 A25 1.94531 0.00006 -0.00036 0.00034 -0.00002 1.94529 A26 1.96200 -0.00003 0.00008 -0.00012 -0.00004 1.96196 A27 1.96200 -0.00003 0.00008 -0.00012 -0.00004 1.96196 A28 1.83679 -0.00002 -0.00026 -0.00003 -0.00029 1.83650 A29 1.83679 -0.00002 -0.00026 -0.00003 -0.00029 1.83650 A30 1.91285 0.00004 0.00067 -0.00002 0.00065 1.91351 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01507 -0.00001 -0.00052 0.00006 -0.00046 -1.01553 D3 1.01507 0.00001 0.00052 -0.00006 0.00046 1.01553 D4 -1.04469 0.00000 -0.00003 0.00003 0.00001 -1.04468 D5 1.08184 -0.00001 -0.00055 0.00009 -0.00045 1.08138 D6 3.11197 0.00001 0.00049 -0.00002 0.00047 3.11244 D7 1.04469 -0.00000 0.00003 -0.00003 -0.00001 1.04468 D8 -3.11197 -0.00001 -0.00049 0.00002 -0.00047 -3.11244 D9 -1.08184 0.00001 0.00055 -0.00009 0.00045 -1.08138 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.01294 -0.00002 -0.00063 0.00005 -0.00058 -1.01353 D12 1.01294 0.00002 0.00063 -0.00005 0.00058 1.01353 D13 1.00988 0.00002 0.00037 0.00018 0.00055 1.01043 D14 3.13853 -0.00000 -0.00026 0.00023 -0.00004 3.13850 D15 -1.11876 0.00004 0.00101 0.00012 0.00113 -1.11763 D16 -1.00988 -0.00002 -0.00037 -0.00018 -0.00055 -1.01043 D17 1.11876 -0.00004 -0.00101 -0.00012 -0.00113 1.11763 D18 -3.13853 0.00000 0.00026 -0.00023 0.00004 -3.13850 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -1.02562 -0.00002 -0.00039 -0.00020 -0.00058 -1.02620 D21 1.02562 0.00002 0.00039 0.00020 0.00058 1.02620 D22 1.01490 0.00002 0.00054 0.00003 0.00056 1.01546 D23 3.13088 -0.00000 0.00015 -0.00017 -0.00002 3.13086 D24 -1.10108 0.00004 0.00093 0.00022 0.00115 -1.09993 D25 -1.01490 -0.00002 -0.00054 -0.00003 -0.00056 -1.01546 D26 1.10108 -0.00004 -0.00093 -0.00022 -0.00115 1.09993 D27 -3.13088 0.00000 -0.00015 0.00017 0.00002 -3.13086 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 -1.08417 -0.00000 -0.00052 0.00011 -0.00041 -1.08457 D30 1.08417 0.00000 0.00052 -0.00011 0.00041 1.08457 D31 1.02269 0.00001 0.00056 -0.00004 0.00052 1.02321 D32 3.08012 0.00001 0.00004 0.00007 0.00011 3.08023 D33 -1.03473 0.00002 0.00108 -0.00015 0.00092 -1.03381 D34 -1.02269 -0.00001 -0.00056 0.00004 -0.00052 -1.02321 D35 1.03473 -0.00002 -0.00108 0.00015 -0.00092 1.03381 D36 -3.08012 -0.00001 -0.00004 -0.00007 -0.00011 -3.08023 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-5.836147D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0002 ! ! R2 R(1,15) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5286 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0952 -DE/DX = -0.0001 ! ! R7 R(2,14) 1.0952 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0002 ! ! R9 R(3,11) 1.0958 -DE/DX = -0.0001 ! ! R10 R(3,12) 1.0958 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.5128 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.0934 -DE/DX = -0.0001 ! ! R13 R(4,10) 1.0934 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.8358 -DE/DX = 0.0002 ! ! R15 R(5,7) 1.0871 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3813 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0459 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 111.0459 -DE/DX = -0.0001 ! ! A4 A(15,1,16) 107.7878 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7878 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6237 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 112.8051 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6526 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6526 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1256 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1256 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.2661 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6413 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.304 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.304 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.502 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.502 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.3932 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0395 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.7893 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.7893 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.5039 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.5039 -DE/DX = 0.0 ! ! A24 A(9,4,10) 107.1315 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4579 -DE/DX = 0.0001 ! ! A26 A(4,5,7) 112.414 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.414 -DE/DX = 0.0 ! ! A28 A(6,5,7) 105.2404 -DE/DX = 0.0 ! ! A29 A(6,5,8) 105.2404 -DE/DX = 0.0 ! ! A30 A(7,5,8) 109.5983 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.159 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.159 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.8563 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.9847 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.3028 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.8563 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.3028 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.9847 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.0375 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.0375 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.8621 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.8246 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.1004 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.8621 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.1004 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.8246 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -58.7634 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 58.7634 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 58.1495 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 179.386 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -63.0871 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.1495 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 63.0871 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -179.386 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -62.1181 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 62.1181 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.596 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 176.4779 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -59.2859 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.596 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 59.2859 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -176.4779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026780 0.000000 -0.019011 2 6 0 0.012784 -0.000000 1.507638 3 6 0 1.436764 0.000000 2.063413 4 6 0 1.472054 -0.000000 3.594099 5 6 0 2.896107 0.000000 4.104509 6 17 0 2.951822 -0.000000 5.939447 7 1 0 3.444886 -0.888320 3.801944 8 1 0 3.444886 0.888320 3.801944 9 1 0 0.947192 0.879707 3.976492 10 1 0 0.947192 -0.879707 3.976492 11 1 0 1.973256 -0.877376 1.685137 12 1 0 1.973256 0.877376 1.685137 13 1 0 -0.521640 0.876224 1.889957 14 1 0 -0.521640 -0.876224 1.889957 15 1 0 -1.053937 -0.000000 -0.390772 16 1 0 0.475380 0.882564 -0.424858 17 1 0 0.475380 -0.882564 -0.424858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527162 0.000000 3 C 2.545280 1.528595 0.000000 4 C 3.911658 2.546132 1.531093 0.000000 5 C 5.054373 3.880372 2.509134 1.512761 0.000000 6 Cl 6.661478 5.317788 4.161615 2.773151 1.835783 7 H 5.238442 4.222828 2.800742 2.173563 1.087113 8 H 5.238442 4.222828 2.800742 2.173563 1.087113 9 H 4.205538 2.782488 2.161813 1.093430 2.142089 10 H 4.205538 2.782488 2.161813 1.093430 2.142089 11 H 2.770208 2.155167 1.095767 2.159891 2.734009 12 H 2.770208 2.155167 1.095767 2.159891 2.734009 13 H 2.157966 1.095238 2.152488 2.765264 4.165694 14 H 2.157966 1.095238 2.152488 2.765264 4.165694 15 H 1.092363 2.177580 3.496658 4.718032 5.984179 16 H 1.093525 2.174271 2.809746 4.233710 5.210950 17 H 1.093525 2.174271 2.809746 4.233710 5.210950 6 7 8 9 10 6 Cl 0.000000 7 H 2.366673 0.000000 8 H 2.366673 1.776639 0.000000 9 H 2.940343 3.065104 2.503801 0.000000 10 H 2.940343 2.503801 3.065104 1.759414 0.000000 11 H 4.452699 2.578118 3.124780 3.064385 2.510602 12 H 4.452699 3.124780 2.578118 2.510602 3.064385 13 H 5.406577 4.743695 4.403314 2.551687 3.097481 14 H 5.406577 4.403314 4.743695 3.097481 2.551687 15 H 7.491180 6.213485 6.213485 4.883789 4.883789 16 H 6.885932 5.460756 5.165642 4.426567 4.764461 17 H 6.885932 5.165642 5.460756 4.764461 4.426567 11 12 13 14 15 11 H 0.000000 12 H 1.754753 0.000000 13 H 3.056399 2.503290 0.000000 14 H 2.503290 3.056399 1.752449 0.000000 15 H 3.774001 3.774001 2.500567 2.500567 0.000000 16 H 3.129393 2.587612 2.520409 3.073395 1.766038 17 H 2.587612 3.129393 3.073395 2.520409 1.766038 16 17 16 H 0.000000 17 H 1.765129 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 3.146163 1.951874 -0.000000 2 6 0 2.325678 0.663842 -0.000000 3 6 0 0.818902 0.921192 -0.000000 4 6 0 0.000000 -0.372502 0.000000 5 6 0 -1.483465 -0.076234 0.000000 6 17 0 -2.476632 -1.620164 0.000000 7 1 0 -1.797907 0.465828 0.888320 8 1 0 -1.797907 0.465828 -0.888320 9 1 0 0.252814 -0.970658 -0.879707 10 1 0 0.252814 -0.970658 0.879707 11 1 0 0.554001 1.521811 0.877376 12 1 0 0.554001 1.521811 -0.877376 13 1 0 2.586725 0.060823 -0.876224 14 1 0 2.586725 0.060823 0.876224 15 1 0 4.218033 1.741270 -0.000000 16 1 0 2.924892 2.558434 -0.882564 17 1 0 2.924892 2.558434 0.882564 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9990104 0.7833486 0.7620230 ********************************************************************** 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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (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 -- -101.54233 -10.22900 -10.17501 -10.16772 -10.16454 Alpha occ. eigenvalues -- -10.15578 -9.45649 -7.22053 -7.21159 -7.21152 Alpha occ. eigenvalues -- -0.85800 -0.80308 -0.74801 -0.67168 -0.60668 Alpha occ. eigenvalues -- -0.58426 -0.49479 -0.45479 -0.44593 -0.43133 Alpha occ. eigenvalues -- -0.40557 -0.39996 -0.37448 -0.35177 -0.34048 Alpha occ. eigenvalues -- -0.33672 -0.32923 -0.30465 -0.30210 Alpha virt. eigenvalues -- -0.00182 0.00926 0.01690 0.02500 0.03208 Alpha virt. eigenvalues -- 0.04469 0.05142 0.05879 0.06170 0.07155 Alpha virt. eigenvalues -- 0.08068 0.08424 0.09115 0.09312 0.09586 Alpha virt. eigenvalues -- 0.10712 0.11941 0.12945 0.13416 0.15194 Alpha virt. eigenvalues -- 0.16273 0.16328 0.17240 0.18138 0.19270 Alpha virt. eigenvalues -- 0.19623 0.20172 0.20174 0.20931 0.21803 Alpha virt. eigenvalues -- 0.23089 0.23802 0.24072 0.24585 0.26048 Alpha virt. eigenvalues -- 0.27205 0.27938 0.29454 0.30206 0.31746 Alpha virt. eigenvalues -- 0.37980 0.38108 0.39713 0.40619 0.41790 Alpha virt. eigenvalues -- 0.42957 0.43616 0.44828 0.47130 0.47655 Alpha virt. eigenvalues -- 0.47984 0.48059 0.49201 0.50953 0.53736 Alpha virt. eigenvalues -- 0.53746 0.55959 0.56450 0.58253 0.58398 Alpha virt. eigenvalues -- 0.59588 0.61818 0.62195 0.62508 0.63177 Alpha virt. eigenvalues -- 0.65136 0.66934 0.67528 0.69618 0.71051 Alpha virt. eigenvalues -- 0.71742 0.72974 0.73605 0.75608 0.77737 Alpha virt. eigenvalues -- 0.81210 0.83649 0.87665 0.88414 0.89026 Alpha virt. eigenvalues -- 0.90186 0.91796 0.92805 0.94836 0.97216 Alpha virt. eigenvalues -- 1.02445 1.03335 1.03483 1.06046 1.11072 Alpha virt. eigenvalues -- 1.15061 1.16959 1.21132 1.21840 1.24992 Alpha virt. eigenvalues -- 1.25641 1.27395 1.27404 1.32157 1.32941 Alpha virt. eigenvalues -- 1.37547 1.38765 1.42123 1.46804 1.47374 Alpha virt. eigenvalues -- 1.50029 1.62475 1.68482 1.70745 1.71225 Alpha virt. eigenvalues -- 1.74710 1.76868 1.84970 1.86337 1.88739 Alpha virt. eigenvalues -- 1.95979 1.97465 2.02274 2.11640 2.12988 Alpha virt. eigenvalues -- 2.16232 2.16345 2.19006 2.22742 2.23240 Alpha virt. eigenvalues -- 2.24084 2.28107 2.30146 2.32120 2.33446 Alpha virt. eigenvalues -- 2.34451 2.34758 2.35899 2.35911 2.39704 Alpha virt. eigenvalues -- 2.41619 2.42689 2.43882 2.44121 2.46847 Alpha virt. eigenvalues -- 2.47657 2.49562 2.53627 2.56055 2.61777 Alpha virt. eigenvalues -- 2.64511 2.65463 2.67224 2.69526 2.69786 Alpha virt. eigenvalues -- 2.70566 2.78301 2.78424 2.81475 2.85079 Alpha virt. eigenvalues -- 2.89525 2.91310 3.04834 3.06164 3.19458 Alpha virt. eigenvalues -- 3.21444 3.24945 3.26322 3.28911 3.32389 Alpha virt. eigenvalues -- 3.32725 3.33909 3.36713 3.39501 3.41178 Alpha virt. eigenvalues -- 3.43085 3.47115 3.50160 3.52996 3.55739 Alpha virt. eigenvalues -- 3.55954 3.57324 3.59034 3.59745 3.61214 Alpha virt. eigenvalues -- 3.63906 3.64084 3.66575 3.67126 3.72610 Alpha virt. eigenvalues -- 3.93107 4.01077 4.18562 4.21258 4.23464 Alpha virt. eigenvalues -- 4.24795 4.25741 4.33030 4.36764 4.43278 Alpha virt. eigenvalues -- 4.53490 4.56086 9.78679 23.83744 23.88748 Alpha virt. eigenvalues -- 23.94044 24.01402 24.06027 25.89695 25.96907 Alpha virt. eigenvalues -- 26.96240 215.78566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392244 0.054777 0.057367 -0.091104 -0.050823 -0.004092 2 C 0.054777 5.456448 -0.202772 0.368499 -0.166297 -0.021380 3 C 0.057367 -0.202772 6.081962 -0.924987 0.438945 0.029789 4 C -0.091104 0.368499 -0.924987 6.742015 -0.606712 -0.081403 5 C -0.050823 -0.166297 0.438945 -0.606712 5.796635 0.311129 6 Cl -0.004092 -0.021380 0.029789 -0.081403 0.311129 16.884537 7 H -0.000832 -0.003127 0.004342 -0.087608 0.458580 -0.046771 8 H -0.000832 -0.003127 0.004342 -0.087608 0.458580 -0.046771 9 H -0.000523 -0.003620 -0.069744 0.471889 -0.057327 0.001389 10 H -0.000523 -0.003620 -0.069744 0.471889 -0.057327 0.001389 11 H 0.004981 -0.069900 0.485115 -0.078126 -0.006323 -0.000014 12 H 0.004981 -0.069900 0.485115 -0.078126 -0.006323 -0.000014 13 H -0.031394 0.430489 -0.044432 -0.017952 0.000405 0.000005 14 H -0.031394 0.430489 -0.044432 -0.017952 0.000405 0.000005 15 H 0.399105 -0.045136 0.023237 0.001094 0.000081 0.000002 16 H 0.427525 -0.043068 -0.014833 -0.000993 0.000597 0.000000 17 H 0.427525 -0.043068 -0.014833 -0.000993 0.000597 0.000000 7 8 9 10 11 12 1 C -0.000832 -0.000832 -0.000523 -0.000523 0.004981 0.004981 2 C -0.003127 -0.003127 -0.003620 -0.003620 -0.069900 -0.069900 3 C 0.004342 0.004342 -0.069744 -0.069744 0.485115 0.485115 4 C -0.087608 -0.087608 0.471889 0.471889 -0.078126 -0.078126 5 C 0.458580 0.458580 -0.057327 -0.057327 -0.006323 -0.006323 6 Cl -0.046771 -0.046771 0.001389 0.001389 -0.000014 -0.000014 7 H 0.546551 -0.038449 0.007211 -0.007149 0.003199 -0.000392 8 H -0.038449 0.546551 -0.007149 0.007211 -0.000392 0.003199 9 H 0.007211 -0.007149 0.573059 -0.043572 0.008069 -0.007729 10 H -0.007149 0.007211 -0.043572 0.573059 -0.007729 0.008069 11 H 0.003199 -0.000392 0.008069 -0.007729 0.591773 -0.047421 12 H -0.000392 0.003199 -0.007729 0.008069 -0.047421 0.591773 13 H -0.000021 0.000070 0.003907 -0.000416 0.008667 -0.008768 14 H 0.000070 -0.000021 -0.000416 0.003907 -0.008768 0.008667 15 H 0.000000 0.000000 -0.000008 -0.000008 -0.000158 -0.000158 16 H 0.000008 -0.000013 0.000063 -0.000010 -0.000318 0.003691 17 H -0.000013 0.000008 -0.000010 0.000063 0.003691 -0.000318 13 14 15 16 17 1 C -0.031394 -0.031394 0.399105 0.427525 0.427525 2 C 0.430489 0.430489 -0.045136 -0.043068 -0.043068 3 C -0.044432 -0.044432 0.023237 -0.014833 -0.014833 4 C -0.017952 -0.017952 0.001094 -0.000993 -0.000993 5 C 0.000405 0.000405 0.000081 0.000597 0.000597 6 Cl 0.000005 0.000005 0.000002 0.000000 0.000000 7 H -0.000021 0.000070 0.000000 0.000008 -0.000013 8 H 0.000070 -0.000021 0.000000 -0.000013 0.000008 9 H 0.003907 -0.000416 -0.000008 0.000063 -0.000010 10 H -0.000416 0.003907 -0.000008 -0.000010 0.000063 11 H 0.008667 -0.008768 -0.000158 -0.000318 0.003691 12 H -0.008768 0.008667 -0.000158 0.003691 -0.000318 13 H 0.604216 -0.045548 -0.005055 -0.007557 0.007966 14 H -0.045548 0.604216 -0.005055 0.007966 -0.007557 15 H -0.005055 -0.005055 0.571047 -0.028952 -0.028952 16 H -0.007557 0.007966 -0.028952 0.573440 -0.035887 17 H 0.007966 -0.007557 -0.028952 -0.035887 0.573440 Mulliken charges: 1 1 C -0.556987 2 C -0.065687 3 C -0.224437 4 C 0.018178 5 C -0.514824 6 Cl -0.027799 7 H 0.164400 8 H 0.164400 9 H 0.124511 10 H 0.124511 11 H 0.113652 12 H 0.113652 13 H 0.105415 14 H 0.105415 15 H 0.118917 16 H 0.118340 17 H 0.118340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.201390 2 C 0.145144 3 C 0.002868 4 C 0.267201 5 C -0.186023 6 Cl -0.027799 Electronic spatial extent (au): = 1453.4186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9994 Y= 2.3561 Z= 0.0000 Tot= 3.0901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0877 YY= -50.8210 ZZ= -46.1390 XY= -5.6048 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0718 YY= -0.8051 ZZ= 3.8769 XY= -5.6048 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9866 YYY= -2.8693 ZZZ= 0.0000 XYY= 1.0108 XXY= 8.7351 XXZ= 0.0000 XZZ= -2.3920 YZZ= 0.3174 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1417.6064 YYYY= -548.2902 ZZZZ= -87.0473 XXXY= -379.4956 XXXZ= 0.0000 YYYX= -355.6898 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -335.6199 XXZZ= -243.4187 YYZZ= -102.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -118.7100 N-N= 2.821246052380D+02 E-N=-2.114492298547D+03 KE= 6.553739691464D+02 Symmetry A' KE= 5.995476042600D+02 Symmetry A" KE= 5.582636488641D+01 B after Tr= -0.012627 -0.000000 -0.035879 Rot= 1.000000 0.000000 0.000779 0.000000 Ang= 0.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 Cl,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52716164 B2=1.52859542 B3=1.53109276 B4=1.51276064 B5=1.83578343 B6=1.08711341 B7=1.08711341 B8=1.09343004 B9=1.09343004 B10=1.09576708 B11=1.09576708 B12=1.09523835 B13=1.09523835 B14=1.09236344 B15=1.09352458 B16=1.09352458 A1=112.80508455 A2=112.64129816 A3=111.03945023 A4=111.45787899 A5=112.41403352 A6=112.41403352 A7=109.78926149 A8=109.78926149 A9=109.30399408 A10=109.30399408 A11=109.65255894 A12=109.65255894 A13=111.38131887 A14=111.04586743 A15=111.04586743 D1=180. D2=180. D3=180. D4=-62.11809947 D5=62.11809947 D6=-58.76344858 D7=58.76344858 D8=-58.03746896 D9=58.03746896 D10=121.84096879 D11=-121.84096879 D12=180. D13=-59.85626341 D14=59.85626341 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H11Cl1\ESSELMAN\03-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SC RF=(PCM,Solvent=Water)\\C5H11Cl 1-chloropentane\\0,1\C,-0.0267796554,0 .,-0.0190111545\C,0.0127843632,0.,1.5076379088\C,1.4367639416,0.,2.063 4131588\C,1.4720543162,0.,3.5940991558\C,2.8961072636,0.,4.1045087664\ Cl,2.9518223401,0.,5.9394465426\H,3.4448864253,-0.8883196176,3.8019443 03\H,3.4448864253,0.8883196176,3.801944303\H,0.9471918308,0.8797070597 ,3.9764917677\H,0.9471918308,-0.8797070597,3.9764917677\H,1.9732557059 ,-0.8773762619,1.6851368366\H,1.9732557059,0.8773762619,1.6851368366\H ,-0.5216402584,0.8762244455,1.8899572593\H,-0.5216402584,-0.8762244455 ,1.8899572593\H,-1.0539368086,0.,-0.390771908\H,0.4753798849,0.8825644 957,-0.424858068\H,0.4753798849,-0.8825644957,-0.424858068\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-657.4857752\RMSD=3.822e-09\RMSF=1.097e-0 4\Dipole=-0.1965776,0.,-1.1997263\Quadrupole=1.8437066,2.8823835,-4.72 609,0.,-2.6988251,0.\PG=CS [SG(C5H1Cl1),X(H10)]\\@ The archive entry for this job was punched. WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 14 minutes 58.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.5 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 17:04:38 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395878/Gau-1041255.chk" ----------------------- C5H11Cl 1-chloropentane ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0267796554,0.,-0.0190111545 C,0,0.0127843632,0.,1.5076379088 C,0,1.4367639416,0.,2.0634131588 C,0,1.4720543162,0.,3.5940991558 C,0,2.8961072636,0.,4.1045087664 Cl,0,2.9518223401,0.,5.9394465426 H,0,3.4448864253,-0.8883196176,3.801944303 H,0,3.4448864253,0.8883196176,3.801944303 H,0,0.9471918308,0.8797070597,3.9764917677 H,0,0.9471918308,-0.8797070597,3.9764917677 H,0,1.9732557059,-0.8773762619,1.6851368366 H,0,1.9732557059,0.8773762619,1.6851368366 H,0,-0.5216402584,0.8762244455,1.8899572593 H,0,-0.5216402584,-0.8762244455,1.8899572593 H,0,-1.0539368086,0.,-0.390771908 H,0,0.4753798849,0.8825644957,-0.424858068 H,0,0.4753798849,-0.8825644957,-0.424858068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5286 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0952 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0952 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5311 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0958 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0958 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5128 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.8358 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.3813 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.0459 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.0459 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.7878 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.7878 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.6237 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8051 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.6526 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.6526 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.1256 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.1256 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.2661 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.6413 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.304 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.304 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.502 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.502 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.3932 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.0395 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.7893 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.7893 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.5039 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.5039 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 107.1315 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4579 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 112.414 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.414 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 105.2404 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 105.2404 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 109.5983 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -58.159 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 58.159 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -59.8563 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 61.9847 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 178.3028 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 59.8563 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -178.3028 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -61.9847 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -58.0375 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 58.0375 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 57.8621 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) 179.8246 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -64.1004 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -57.8621 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 64.1004 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -179.8246 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -58.7634 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 58.7634 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 58.1495 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 179.386 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -63.0871 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -58.1495 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 63.0871 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -179.386 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -62.1181 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 62.1181 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 58.596 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 176.4779 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -59.2859 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -58.596 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 59.2859 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -176.4779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026780 0.000000 -0.019011 2 6 0 0.012784 -0.000000 1.507638 3 6 0 1.436764 0.000000 2.063413 4 6 0 1.472054 -0.000000 3.594099 5 6 0 2.896107 0.000000 4.104509 6 17 0 2.951822 -0.000000 5.939447 7 1 0 3.444886 -0.888320 3.801944 8 1 0 3.444886 0.888320 3.801944 9 1 0 0.947192 0.879707 3.976492 10 1 0 0.947192 -0.879707 3.976492 11 1 0 1.973256 -0.877376 1.685137 12 1 0 1.973256 0.877376 1.685137 13 1 0 -0.521640 0.876224 1.889957 14 1 0 -0.521640 -0.876224 1.889957 15 1 0 -1.053937 -0.000000 -0.390772 16 1 0 0.475380 0.882564 -0.424858 17 1 0 0.475380 -0.882564 -0.424858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527162 0.000000 3 C 2.545280 1.528595 0.000000 4 C 3.911658 2.546132 1.531093 0.000000 5 C 5.054373 3.880372 2.509134 1.512761 0.000000 6 Cl 6.661478 5.317788 4.161615 2.773151 1.835783 7 H 5.238442 4.222828 2.800742 2.173563 1.087113 8 H 5.238442 4.222828 2.800742 2.173563 1.087113 9 H 4.205538 2.782488 2.161813 1.093430 2.142089 10 H 4.205538 2.782488 2.161813 1.093430 2.142089 11 H 2.770208 2.155167 1.095767 2.159891 2.734009 12 H 2.770208 2.155167 1.095767 2.159891 2.734009 13 H 2.157966 1.095238 2.152488 2.765264 4.165694 14 H 2.157966 1.095238 2.152488 2.765264 4.165694 15 H 1.092363 2.177580 3.496658 4.718032 5.984179 16 H 1.093525 2.174271 2.809746 4.233710 5.210950 17 H 1.093525 2.174271 2.809746 4.233710 5.210950 6 7 8 9 10 6 Cl 0.000000 7 H 2.366673 0.000000 8 H 2.366673 1.776639 0.000000 9 H 2.940343 3.065104 2.503801 0.000000 10 H 2.940343 2.503801 3.065104 1.759414 0.000000 11 H 4.452699 2.578118 3.124780 3.064385 2.510602 12 H 4.452699 3.124780 2.578118 2.510602 3.064385 13 H 5.406577 4.743695 4.403314 2.551687 3.097481 14 H 5.406577 4.403314 4.743695 3.097481 2.551687 15 H 7.491180 6.213485 6.213485 4.883789 4.883789 16 H 6.885932 5.460756 5.165642 4.426567 4.764461 17 H 6.885932 5.165642 5.460756 4.764461 4.426567 11 12 13 14 15 11 H 0.000000 12 H 1.754753 0.000000 13 H 3.056399 2.503290 0.000000 14 H 2.503290 3.056399 1.752449 0.000000 15 H 3.774001 3.774001 2.500567 2.500567 0.000000 16 H 3.129393 2.587612 2.520409 3.073395 1.766038 17 H 2.587612 3.129393 3.073395 2.520409 1.766038 16 17 16 H 0.000000 17 H 1.765129 0.000000 Stoichiometry C5H11Cl Framework group CS[SG(C5HCl),X(H10)] Deg. of freedom 26 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 3.146163 1.951874 0.000000 2 6 0 2.325678 0.663842 0.000000 3 6 0 0.818902 0.921192 0.000000 4 6 0 -0.000000 -0.372502 0.000000 5 6 0 -1.483465 -0.076234 -0.000000 6 17 0 -2.476632 -1.620164 -0.000000 7 1 0 -1.797907 0.465828 0.888320 8 1 0 -1.797907 0.465828 -0.888320 9 1 0 0.252814 -0.970658 -0.879707 10 1 0 0.252814 -0.970658 0.879707 11 1 0 0.554001 1.521811 0.877376 12 1 0 0.554001 1.521811 -0.877376 13 1 0 2.586725 0.060823 -0.876224 14 1 0 2.586725 0.060823 0.876224 15 1 0 4.218033 1.741270 0.000000 16 1 0 2.924892 2.558434 -0.882564 17 1 0 2.924892 2.558434 0.882564 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9990104 0.7833486 0.7620230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 282.1470710876 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 282.1246052380 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.146163 1.951874 0.000000 2 C 2 1.9255 1.100 2.325678 0.663842 0.000000 3 C 3 1.9255 1.100 0.818902 0.921192 0.000000 4 C 4 1.9255 1.100 -0.000000 -0.372502 0.000000 5 C 5 1.9255 1.100 -1.483465 -0.076234 -0.000000 6 Cl 6 1.9735 1.100 -2.476632 -1.620164 0.000000 7 H 7 1.4430 1.100 -1.797907 0.465828 0.888320 8 H 8 1.4430 1.100 -1.797907 0.465828 -0.888320 9 H 9 1.4430 1.100 0.252814 -0.970658 -0.879707 10 H 10 1.4430 1.100 0.252814 -0.970658 0.879707 11 H 11 1.4430 1.100 0.554001 1.521811 0.877376 12 H 12 1.4430 1.100 0.554001 1.521811 -0.877376 13 H 13 1.4430 1.100 2.586725 0.060823 -0.876224 14 H 14 1.4430 1.100 2.586725 0.060823 0.876224 15 H 15 1.4430 1.100 4.218033 1.741270 0.000000 16 H 16 1.4430 1.100 2.924892 2.558434 -0.882564 17 H 17 1.4430 1.100 2.924892 2.558434 0.882564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 8.24D-06 NBF= 155 81 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 155 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395878/Gau-1041255.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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") (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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 967 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 925 165. Error on total polarization charges = 0.01705 SCF Done: E(RB3LYP) = -657.485775217 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 236 NOA= 29 NOB= 29 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.11085968D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=588708870. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.54D-14 2.56D-09 XBig12= 5.29D+01 1.97D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.54D-14 2.56D-09 XBig12= 4.16D+00 4.49D-01. 39 vectors produced by pass 2 Test12= 1.54D-14 2.56D-09 XBig12= 1.10D-01 5.69D-02. 39 vectors produced by pass 3 Test12= 1.54D-14 2.56D-09 XBig12= 3.13D-04 4.37D-03. 39 vectors produced by pass 4 Test12= 1.54D-14 2.56D-09 XBig12= 8.81D-07 1.23D-04. 28 vectors produced by pass 5 Test12= 1.54D-14 2.56D-09 XBig12= 2.31D-09 7.72D-06. 10 vectors produced by pass 6 Test12= 1.54D-14 2.56D-09 XBig12= 3.16D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 1.54D-14 2.56D-09 XBig12= 5.66D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 236 with 39 vectors. Isotropic polarizability for W= 0.000000 98.25 Bohr**3. 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') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (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 -- -101.54233 -10.22900 -10.17501 -10.16772 -10.16454 Alpha occ. eigenvalues -- -10.15578 -9.45649 -7.22053 -7.21159 -7.21152 Alpha occ. eigenvalues -- -0.85800 -0.80308 -0.74801 -0.67168 -0.60668 Alpha occ. eigenvalues -- -0.58426 -0.49479 -0.45479 -0.44593 -0.43133 Alpha occ. eigenvalues -- -0.40557 -0.39996 -0.37448 -0.35177 -0.34048 Alpha occ. eigenvalues -- -0.33672 -0.32923 -0.30465 -0.30210 Alpha virt. eigenvalues -- -0.00182 0.00926 0.01690 0.02500 0.03208 Alpha virt. eigenvalues -- 0.04469 0.05142 0.05879 0.06170 0.07155 Alpha virt. eigenvalues -- 0.08068 0.08424 0.09115 0.09312 0.09586 Alpha virt. eigenvalues -- 0.10712 0.11941 0.12945 0.13416 0.15194 Alpha virt. eigenvalues -- 0.16273 0.16328 0.17240 0.18138 0.19270 Alpha virt. eigenvalues -- 0.19623 0.20172 0.20174 0.20931 0.21803 Alpha virt. eigenvalues -- 0.23089 0.23802 0.24072 0.24585 0.26048 Alpha virt. eigenvalues -- 0.27205 0.27938 0.29454 0.30206 0.31746 Alpha virt. eigenvalues -- 0.37980 0.38108 0.39713 0.40619 0.41790 Alpha virt. eigenvalues -- 0.42957 0.43616 0.44828 0.47130 0.47655 Alpha virt. eigenvalues -- 0.47984 0.48059 0.49201 0.50953 0.53736 Alpha virt. eigenvalues -- 0.53746 0.55959 0.56450 0.58253 0.58398 Alpha virt. eigenvalues -- 0.59588 0.61818 0.62195 0.62508 0.63177 Alpha virt. eigenvalues -- 0.65136 0.66934 0.67528 0.69618 0.71051 Alpha virt. eigenvalues -- 0.71742 0.72974 0.73605 0.75608 0.77737 Alpha virt. eigenvalues -- 0.81210 0.83649 0.87665 0.88414 0.89026 Alpha virt. eigenvalues -- 0.90186 0.91796 0.92805 0.94836 0.97216 Alpha virt. eigenvalues -- 1.02445 1.03335 1.03483 1.06046 1.11072 Alpha virt. eigenvalues -- 1.15061 1.16959 1.21132 1.21840 1.24992 Alpha virt. eigenvalues -- 1.25641 1.27395 1.27404 1.32157 1.32941 Alpha virt. eigenvalues -- 1.37547 1.38765 1.42123 1.46804 1.47374 Alpha virt. eigenvalues -- 1.50029 1.62475 1.68482 1.70745 1.71225 Alpha virt. eigenvalues -- 1.74710 1.76868 1.84970 1.86337 1.88739 Alpha virt. eigenvalues -- 1.95979 1.97465 2.02274 2.11640 2.12988 Alpha virt. eigenvalues -- 2.16232 2.16345 2.19006 2.22742 2.23240 Alpha virt. eigenvalues -- 2.24084 2.28107 2.30146 2.32120 2.33446 Alpha virt. eigenvalues -- 2.34451 2.34758 2.35899 2.35911 2.39704 Alpha virt. eigenvalues -- 2.41619 2.42689 2.43882 2.44121 2.46847 Alpha virt. eigenvalues -- 2.47657 2.49562 2.53627 2.56055 2.61777 Alpha virt. eigenvalues -- 2.64511 2.65463 2.67224 2.69526 2.69786 Alpha virt. eigenvalues -- 2.70566 2.78301 2.78424 2.81475 2.85079 Alpha virt. eigenvalues -- 2.89525 2.91310 3.04834 3.06164 3.19458 Alpha virt. eigenvalues -- 3.21444 3.24945 3.26322 3.28911 3.32389 Alpha virt. eigenvalues -- 3.32725 3.33909 3.36713 3.39501 3.41178 Alpha virt. eigenvalues -- 3.43085 3.47115 3.50160 3.52996 3.55739 Alpha virt. eigenvalues -- 3.55954 3.57324 3.59034 3.59745 3.61214 Alpha virt. eigenvalues -- 3.63906 3.64084 3.66575 3.67126 3.72610 Alpha virt. eigenvalues -- 3.93107 4.01077 4.18562 4.21258 4.23464 Alpha virt. eigenvalues -- 4.24795 4.25741 4.33030 4.36764 4.43278 Alpha virt. eigenvalues -- 4.53490 4.56086 9.78679 23.83744 23.88748 Alpha virt. eigenvalues -- 23.94044 24.01402 24.06027 25.89695 25.96907 Alpha virt. eigenvalues -- 26.96240 215.78566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392244 0.054777 0.057367 -0.091104 -0.050823 -0.004092 2 C 0.054777 5.456448 -0.202772 0.368499 -0.166297 -0.021380 3 C 0.057367 -0.202772 6.081962 -0.924987 0.438945 0.029789 4 C -0.091104 0.368499 -0.924987 6.742015 -0.606712 -0.081403 5 C -0.050823 -0.166297 0.438945 -0.606712 5.796635 0.311129 6 Cl -0.004092 -0.021380 0.029789 -0.081403 0.311129 16.884537 7 H -0.000832 -0.003127 0.004342 -0.087608 0.458580 -0.046771 8 H -0.000832 -0.003127 0.004342 -0.087608 0.458580 -0.046771 9 H -0.000523 -0.003620 -0.069744 0.471889 -0.057327 0.001389 10 H -0.000523 -0.003620 -0.069744 0.471889 -0.057327 0.001389 11 H 0.004981 -0.069900 0.485115 -0.078126 -0.006323 -0.000014 12 H 0.004981 -0.069900 0.485115 -0.078126 -0.006323 -0.000014 13 H -0.031394 0.430489 -0.044432 -0.017952 0.000405 0.000005 14 H -0.031394 0.430489 -0.044432 -0.017952 0.000405 0.000005 15 H 0.399105 -0.045136 0.023237 0.001094 0.000081 0.000002 16 H 0.427525 -0.043068 -0.014833 -0.000993 0.000597 0.000000 17 H 0.427525 -0.043068 -0.014833 -0.000993 0.000597 0.000000 7 8 9 10 11 12 1 C -0.000832 -0.000832 -0.000523 -0.000523 0.004981 0.004981 2 C -0.003127 -0.003127 -0.003620 -0.003620 -0.069900 -0.069900 3 C 0.004342 0.004342 -0.069744 -0.069744 0.485115 0.485115 4 C -0.087608 -0.087608 0.471889 0.471889 -0.078126 -0.078126 5 C 0.458580 0.458580 -0.057327 -0.057327 -0.006323 -0.006323 6 Cl -0.046771 -0.046771 0.001389 0.001389 -0.000014 -0.000014 7 H 0.546551 -0.038449 0.007211 -0.007149 0.003199 -0.000392 8 H -0.038449 0.546551 -0.007149 0.007211 -0.000392 0.003199 9 H 0.007211 -0.007149 0.573059 -0.043572 0.008069 -0.007729 10 H -0.007149 0.007211 -0.043572 0.573059 -0.007729 0.008069 11 H 0.003199 -0.000392 0.008069 -0.007729 0.591773 -0.047421 12 H -0.000392 0.003199 -0.007729 0.008069 -0.047421 0.591773 13 H -0.000021 0.000070 0.003907 -0.000416 0.008667 -0.008768 14 H 0.000070 -0.000021 -0.000416 0.003907 -0.008768 0.008667 15 H 0.000000 0.000000 -0.000008 -0.000008 -0.000158 -0.000158 16 H 0.000008 -0.000013 0.000063 -0.000010 -0.000318 0.003691 17 H -0.000013 0.000008 -0.000010 0.000063 0.003691 -0.000318 13 14 15 16 17 1 C -0.031394 -0.031394 0.399105 0.427525 0.427525 2 C 0.430489 0.430489 -0.045136 -0.043068 -0.043068 3 C -0.044432 -0.044432 0.023237 -0.014833 -0.014833 4 C -0.017952 -0.017952 0.001094 -0.000993 -0.000993 5 C 0.000405 0.000405 0.000081 0.000597 0.000597 6 Cl 0.000005 0.000005 0.000002 0.000000 0.000000 7 H -0.000021 0.000070 0.000000 0.000008 -0.000013 8 H 0.000070 -0.000021 0.000000 -0.000013 0.000008 9 H 0.003907 -0.000416 -0.000008 0.000063 -0.000010 10 H -0.000416 0.003907 -0.000008 -0.000010 0.000063 11 H 0.008667 -0.008768 -0.000158 -0.000318 0.003691 12 H -0.008768 0.008667 -0.000158 0.003691 -0.000318 13 H 0.604216 -0.045548 -0.005055 -0.007557 0.007966 14 H -0.045548 0.604216 -0.005055 0.007966 -0.007557 15 H -0.005055 -0.005055 0.571047 -0.028952 -0.028952 16 H -0.007557 0.007966 -0.028952 0.573440 -0.035887 17 H 0.007966 -0.007557 -0.028952 -0.035887 0.573440 Mulliken charges: 1 1 C -0.556987 2 C -0.065687 3 C -0.224437 4 C 0.018178 5 C -0.514824 6 Cl -0.027799 7 H 0.164400 8 H 0.164400 9 H 0.124511 10 H 0.124511 11 H 0.113652 12 H 0.113652 13 H 0.105415 14 H 0.105415 15 H 0.118917 16 H 0.118340 17 H 0.118340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.201390 2 C 0.145144 3 C 0.002868 4 C 0.267201 5 C -0.186023 6 Cl -0.027799 APT charges: 1 1 C 0.090626 2 C 0.161309 3 C 0.133793 4 C 0.042019 5 C 0.553296 6 Cl -0.505035 7 H -0.031216 8 H -0.031216 9 H -0.030131 10 H -0.030131 11 H -0.054878 12 H -0.054878 13 H -0.063268 14 H -0.063268 15 H -0.046487 16 H -0.035267 17 H -0.035267 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026395 2 C 0.034773 3 C 0.024037 4 C -0.018244 5 C 0.490865 6 Cl -0.505035 Electronic spatial extent (au): = 1453.4186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9994 Y= 2.3561 Z= 0.0000 Tot= 3.0901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0877 YY= -50.8210 ZZ= -46.1390 XY= -5.6048 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0718 YY= -0.8051 ZZ= 3.8769 XY= -5.6048 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9866 YYY= -2.8693 ZZZ= -0.0000 XYY= 1.0108 XXY= 8.7351 XXZ= -0.0000 XZZ= -2.3920 YZZ= 0.3174 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1417.6064 YYYY= -548.2902 ZZZZ= -87.0473 XXXY= -379.4956 XXXZ= -0.0000 YYYX= -355.6897 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -335.6199 XXZZ= -243.4187 YYZZ= -102.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -118.7100 N-N= 2.821246052380D+02 E-N=-2.114492296267D+03 KE= 6.553739682779D+02 Symmetry A' KE= 5.995476036658D+02 Symmetry A" KE= 5.582636461215D+01 Exact polarizability: 107.053 13.818 102.601 -0.000 0.000 85.090 Approx polarizability: 105.798 9.508 109.973 0.000 0.000 95.950 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.1592 -5.5787 -0.0026 0.0009 0.0026 5.1111 Low frequencies --- 65.1024 100.4121 115.4333 Diagonal vibrational polarizability: 9.0565483 6.2102653 18.6464249 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 65.0989 100.3720 115.4333 Red. masses -- 3.2263 1.7150 3.9195 Frc consts -- 0.0081 0.0102 0.0308 IR Inten -- 2.3575 0.4877 2.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.25 0.00 0.00 -0.01 0.15 -0.19 -0.00 2 6 -0.00 -0.00 -0.09 0.00 0.00 -0.11 -0.11 -0.03 0.00 3 6 -0.00 0.00 -0.14 0.00 -0.00 0.12 -0.08 0.18 0.00 4 6 -0.00 0.00 -0.19 0.00 -0.00 0.15 -0.12 0.21 -0.00 5 6 -0.00 0.00 -0.16 0.00 -0.00 -0.13 -0.14 0.08 -0.00 6 17 0.00 -0.00 0.13 -0.00 0.00 -0.00 0.12 -0.09 -0.00 7 1 0.06 0.12 -0.21 -0.14 0.17 -0.28 -0.22 0.03 0.00 8 1 -0.06 -0.12 -0.21 0.14 -0.17 -0.28 -0.22 0.03 -0.00 9 1 -0.01 0.02 -0.21 0.13 -0.10 0.26 -0.10 0.21 0.00 10 1 0.01 -0.02 -0.21 -0.13 0.10 0.26 -0.10 0.21 -0.00 11 1 -0.03 -0.04 -0.12 0.11 -0.05 0.18 -0.02 0.20 0.00 12 1 0.03 0.04 -0.12 -0.11 0.05 0.18 -0.02 0.20 -0.00 13 1 0.06 0.18 -0.19 -0.12 0.14 -0.24 -0.22 -0.08 0.00 14 1 -0.06 -0.18 -0.19 0.12 -0.14 -0.24 -0.22 -0.08 -0.00 15 1 0.00 -0.00 0.26 0.00 -0.00 -0.25 0.10 -0.42 -0.00 16 1 0.05 0.20 0.37 -0.16 0.17 0.15 0.28 -0.15 -0.00 17 1 -0.05 -0.20 0.37 0.16 -0.17 0.15 0.28 -0.15 0.00 4 5 6 A" A" A' Frequencies -- 149.2796 243.5004 256.4869 Red. masses -- 2.2380 1.1109 4.8531 Frc consts -- 0.0294 0.0388 0.1881 IR Inten -- 0.8939 0.0067 3.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.00 -0.00 0.01 -0.29 -0.06 -0.00 2 6 0.00 0.00 0.11 -0.00 -0.00 -0.08 -0.05 -0.19 0.00 3 6 0.00 -0.00 0.19 0.00 -0.00 0.04 -0.01 -0.14 -0.00 4 6 0.00 -0.00 -0.17 -0.00 -0.00 0.03 -0.10 -0.01 -0.00 5 6 0.00 -0.00 -0.14 -0.00 0.00 -0.00 -0.04 0.15 -0.00 6 17 -0.00 0.00 0.04 0.00 0.00 -0.00 0.21 0.10 -0.00 7 1 0.04 0.07 -0.17 -0.02 0.02 -0.02 -0.02 0.16 0.00 8 1 -0.04 -0.07 -0.17 0.02 -0.02 -0.02 -0.02 0.16 -0.00 9 1 0.03 0.22 -0.31 0.01 -0.00 0.04 -0.19 -0.05 0.00 10 1 -0.03 -0.22 -0.31 -0.01 0.00 0.04 -0.19 -0.05 -0.00 11 1 0.00 -0.24 0.36 0.07 -0.06 0.10 0.04 -0.12 -0.00 12 1 -0.00 0.24 0.36 -0.07 0.06 0.10 0.04 -0.12 0.00 13 1 -0.07 -0.07 0.14 -0.04 0.08 -0.15 -0.01 -0.16 -0.01 14 1 0.07 0.07 0.14 0.04 -0.08 -0.15 -0.01 -0.16 0.01 15 1 -0.00 0.00 -0.10 -0.00 0.00 0.58 -0.24 0.22 -0.00 16 1 -0.03 -0.13 -0.17 0.43 -0.19 -0.23 -0.46 -0.11 0.00 17 1 0.03 0.13 -0.17 -0.43 0.19 -0.23 -0.46 -0.11 -0.00 7 8 9 A' A' A' Frequencies -- 341.0506 447.6970 688.8551 Red. masses -- 3.4774 3.1139 6.1908 Frc consts -- 0.2383 0.3677 1.7308 IR Inten -- 1.7705 7.6052 98.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.00 -0.18 -0.10 -0.00 -0.03 -0.01 0.00 2 6 0.24 -0.07 0.00 -0.01 -0.14 -0.00 -0.09 0.06 0.00 3 6 0.20 -0.05 -0.00 0.09 0.18 0.00 -0.01 -0.08 0.00 4 6 -0.13 0.12 0.00 0.16 0.17 0.00 0.07 -0.05 0.00 5 6 -0.19 0.11 0.00 0.12 -0.04 -0.00 0.26 0.53 0.00 6 17 -0.05 -0.09 -0.00 -0.07 -0.04 -0.00 -0.07 -0.16 -0.00 7 1 -0.27 0.05 0.01 0.08 -0.06 -0.00 0.22 0.40 0.06 8 1 -0.27 0.05 -0.01 0.08 -0.06 0.00 0.22 0.40 -0.06 9 1 -0.22 0.06 0.01 0.27 0.22 0.00 -0.10 -0.08 -0.02 10 1 -0.22 0.06 -0.01 0.27 0.22 -0.00 -0.10 -0.08 0.02 11 1 0.30 0.01 -0.01 0.20 0.21 0.01 -0.11 -0.12 -0.00 12 1 0.30 0.01 0.01 0.20 0.21 -0.01 -0.11 -0.12 0.00 13 1 0.31 -0.03 -0.01 -0.08 -0.15 -0.01 -0.07 0.05 0.00 14 1 0.31 -0.03 0.01 -0.08 -0.15 0.01 -0.07 0.05 -0.00 15 1 0.07 0.35 -0.00 -0.13 0.18 0.00 -0.06 -0.20 0.00 16 1 -0.13 0.05 0.00 -0.34 -0.15 0.01 0.08 0.02 -0.01 17 1 -0.13 0.05 -0.00 -0.34 -0.15 -0.01 0.08 0.02 0.01 10 11 12 A" A" A" Frequencies -- 739.9040 765.0358 845.8181 Red. masses -- 1.0640 1.1075 1.1919 Frc consts -- 0.3432 0.3819 0.5024 IR Inten -- 9.1958 0.2121 1.5529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.04 2 6 0.00 -0.00 0.04 0.00 -0.00 -0.05 -0.00 0.00 -0.04 3 6 0.00 0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.08 4 6 -0.00 0.00 0.03 -0.00 -0.00 0.06 -0.00 0.00 0.01 5 6 -0.00 -0.00 0.01 0.00 -0.00 0.05 0.00 -0.00 -0.08 6 17 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 7 1 -0.09 0.08 -0.07 -0.23 0.25 -0.18 0.17 -0.27 0.15 8 1 0.09 -0.08 -0.07 0.23 -0.25 -0.18 -0.17 0.27 0.15 9 1 -0.06 0.26 -0.17 -0.21 0.29 -0.21 0.22 0.12 -0.01 10 1 0.06 -0.26 -0.17 0.21 -0.29 -0.21 -0.22 -0.12 -0.01 11 1 -0.17 0.33 -0.23 0.13 0.05 -0.00 -0.05 0.29 -0.14 12 1 0.17 -0.33 -0.23 -0.13 -0.05 -0.00 0.05 -0.29 -0.14 13 1 -0.17 0.29 -0.21 0.09 -0.27 0.16 -0.13 -0.23 0.08 14 1 0.17 -0.29 -0.21 -0.09 0.27 0.16 0.13 0.23 0.08 15 1 0.00 -0.00 -0.05 -0.00 0.00 0.09 -0.00 -0.00 0.16 16 1 -0.05 -0.14 -0.08 0.09 0.18 0.09 0.15 0.27 0.12 17 1 0.05 0.14 -0.08 -0.09 -0.18 0.09 -0.15 -0.27 0.12 13 14 15 A' A" A' Frequencies -- 902.7434 973.5399 1012.2305 Red. masses -- 1.9103 1.2045 3.7895 Frc consts -- 0.9173 0.6726 2.2876 IR Inten -- 2.5309 0.0640 0.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.00 -0.00 -0.00 0.06 0.05 0.21 -0.00 2 6 0.06 -0.12 -0.00 -0.00 0.00 -0.04 -0.11 -0.21 0.00 3 6 -0.16 0.08 0.00 -0.00 -0.00 -0.03 -0.10 -0.23 -0.00 4 6 -0.05 -0.05 -0.00 0.00 0.00 0.08 -0.00 0.27 -0.00 5 6 0.05 0.03 -0.00 0.00 0.00 -0.08 0.10 -0.05 0.00 6 17 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 7 1 0.09 0.04 0.01 0.01 -0.26 0.09 0.04 -0.08 -0.01 8 1 0.09 0.04 -0.01 -0.01 0.26 0.09 0.04 -0.08 0.01 9 1 -0.02 -0.02 -0.01 0.09 0.27 -0.09 0.12 0.31 0.01 10 1 -0.02 -0.02 0.01 -0.09 -0.27 -0.09 0.12 0.31 -0.01 11 1 -0.21 0.05 0.01 0.33 0.06 0.03 0.02 -0.18 -0.00 12 1 -0.21 0.05 -0.01 -0.33 -0.06 0.03 0.02 -0.18 0.00 13 1 -0.13 -0.19 -0.00 0.33 0.03 0.04 0.01 -0.17 0.00 14 1 -0.13 -0.19 0.00 -0.33 -0.03 0.04 0.01 -0.17 -0.00 15 1 0.28 0.71 0.00 0.00 0.00 -0.15 -0.01 -0.13 0.00 16 1 -0.25 -0.03 0.04 -0.13 -0.26 -0.09 0.33 0.28 -0.02 17 1 -0.25 -0.03 -0.04 0.13 0.26 -0.09 0.33 0.28 0.02 16 17 18 A' A' A" Frequencies -- 1047.3880 1059.8637 1104.1510 Red. masses -- 2.7671 2.5307 1.1610 Frc consts -- 1.7885 1.6749 0.8339 IR Inten -- 12.3083 1.2354 0.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.06 -0.13 0.00 -0.00 0.00 0.03 2 6 -0.04 0.02 -0.00 0.21 0.09 -0.00 -0.00 -0.00 -0.05 3 6 -0.01 -0.10 0.00 -0.20 -0.07 0.00 0.00 0.00 0.05 4 6 0.29 0.02 -0.00 -0.00 0.13 -0.00 0.00 -0.00 -0.05 5 6 -0.23 0.08 0.00 0.05 -0.01 0.00 0.00 0.00 0.07 6 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 1 -0.32 0.06 -0.02 0.02 -0.02 -0.00 0.37 0.42 -0.04 8 1 -0.32 0.06 0.02 0.02 -0.02 0.00 -0.37 -0.42 -0.04 9 1 0.36 0.04 0.00 0.07 0.17 -0.01 0.28 -0.01 0.04 10 1 0.36 0.04 -0.00 0.07 0.17 0.01 -0.28 0.01 0.04 11 1 -0.20 -0.20 0.01 -0.35 -0.12 -0.01 0.13 0.18 -0.04 12 1 -0.20 -0.20 -0.01 -0.35 -0.12 0.01 -0.13 -0.18 -0.04 13 1 -0.16 -0.05 0.01 0.43 0.18 0.00 0.14 -0.05 0.04 14 1 -0.16 -0.05 -0.01 0.43 0.18 -0.00 -0.14 0.05 0.04 15 1 0.11 0.27 0.00 -0.05 -0.11 -0.00 -0.00 -0.00 -0.06 16 1 -0.14 -0.05 0.03 -0.09 -0.17 -0.01 -0.05 -0.10 -0.03 17 1 -0.14 -0.05 -0.03 -0.09 -0.17 0.01 0.05 0.10 -0.03 19 20 21 A' A" A' Frequencies -- 1129.9921 1223.1893 1255.7060 Red. masses -- 2.3382 1.5693 1.2128 Frc consts -- 1.7590 1.3833 1.1268 IR Inten -- 3.2462 0.0259 16.6542 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.00 0.00 0.00 -0.10 0.03 -0.03 -0.00 2 6 -0.09 0.17 0.00 0.00 -0.00 0.14 -0.05 0.04 -0.00 3 6 0.12 -0.14 -0.00 -0.00 0.00 -0.12 -0.02 -0.05 0.00 4 6 -0.07 0.13 -0.00 -0.00 -0.00 0.08 -0.07 -0.02 -0.00 5 6 0.10 -0.06 0.00 -0.00 0.00 -0.02 -0.07 -0.02 0.00 6 17 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 7 1 -0.00 -0.13 -0.00 0.32 0.13 0.02 0.39 0.28 -0.01 8 1 -0.00 -0.13 0.00 -0.32 -0.13 0.02 0.39 0.28 0.01 9 1 -0.26 0.03 0.01 0.11 0.24 -0.05 0.34 0.17 -0.00 10 1 -0.26 0.03 -0.01 -0.11 -0.24 -0.05 0.34 0.17 0.00 11 1 -0.00 -0.16 -0.02 0.21 -0.17 0.07 0.27 0.08 -0.00 12 1 -0.00 -0.16 0.02 -0.21 0.17 0.07 0.27 0.08 0.00 13 1 -0.29 0.06 0.01 -0.04 0.29 -0.08 0.09 0.08 0.00 14 1 -0.29 0.06 -0.01 0.04 -0.29 -0.08 0.09 0.08 -0.00 15 1 0.18 0.42 0.00 -0.00 -0.00 0.19 0.05 0.11 0.00 16 1 -0.34 -0.15 0.06 0.10 0.28 0.08 -0.09 -0.02 0.03 17 1 -0.34 -0.15 -0.06 -0.10 -0.28 0.08 -0.09 -0.02 -0.03 22 23 24 A" A' A" Frequencies -- 1290.0632 1315.9138 1326.1853 Red. masses -- 1.2591 1.2600 1.1194 Frc consts -- 1.2346 1.2855 1.1600 IR Inten -- 0.0948 23.0793 0.1348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 -0.04 0.03 -0.00 -0.00 -0.00 0.03 2 6 0.00 -0.00 -0.05 0.07 0.00 0.00 -0.00 0.00 -0.01 3 6 0.00 0.00 -0.04 0.07 0.02 0.00 -0.00 -0.00 -0.07 4 6 0.00 -0.00 0.10 0.01 0.05 -0.00 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.06 -0.06 -0.05 0.00 -0.00 -0.00 0.06 6 17 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 7 1 0.38 0.07 0.04 0.38 0.28 -0.03 -0.25 -0.01 -0.03 8 1 -0.38 -0.07 0.04 0.38 0.28 0.03 0.25 0.01 -0.03 9 1 -0.22 0.12 -0.05 -0.13 -0.05 0.02 0.51 0.20 0.00 10 1 0.22 -0.12 -0.05 -0.13 -0.05 -0.02 -0.51 -0.20 0.00 11 1 -0.22 -0.18 0.02 -0.33 -0.14 -0.01 -0.08 -0.18 0.02 12 1 0.22 0.18 0.02 -0.33 -0.14 0.01 0.08 0.18 0.02 13 1 -0.30 -0.23 0.02 -0.26 -0.14 -0.00 -0.26 -0.12 -0.00 14 1 0.30 0.23 0.02 -0.26 -0.14 0.00 0.26 0.12 -0.00 15 1 -0.00 -0.00 -0.12 -0.06 -0.13 -0.00 0.00 0.00 -0.05 16 1 -0.05 -0.17 -0.04 0.07 -0.01 -0.05 -0.02 -0.08 -0.02 17 1 0.05 0.17 -0.04 0.07 -0.01 0.05 0.02 0.08 -0.02 25 26 27 A" A' A' Frequencies -- 1335.4968 1367.4040 1397.1568 Red. masses -- 1.0621 1.3993 1.5493 Frc consts -- 1.1161 1.5416 1.7819 IR Inten -- 0.3854 20.3275 0.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.03 0.03 0.00 0.05 0.03 0.00 2 6 -0.00 0.00 0.04 0.10 0.05 -0.00 -0.11 -0.06 -0.00 3 6 -0.00 -0.00 -0.02 0.03 -0.02 -0.00 0.14 0.06 -0.00 4 6 -0.00 -0.00 -0.04 -0.12 -0.06 0.00 -0.08 -0.03 0.00 5 6 0.00 0.00 -0.00 0.04 0.04 0.00 0.01 0.01 0.00 6 17 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.03 -0.02 -0.01 -0.16 -0.16 0.04 -0.02 -0.02 0.01 8 1 0.03 0.02 -0.01 -0.16 -0.16 -0.04 -0.02 -0.02 -0.01 9 1 -0.11 -0.13 0.01 0.41 0.24 -0.04 0.20 0.13 -0.03 10 1 0.11 0.13 0.01 0.41 0.24 0.04 0.20 0.13 0.03 11 1 0.49 0.17 0.01 -0.05 -0.05 -0.00 -0.45 -0.18 -0.01 12 1 -0.49 -0.17 0.01 -0.05 -0.05 0.00 -0.45 -0.18 0.01 13 1 -0.42 -0.10 -0.01 -0.38 -0.17 -0.00 0.35 0.13 0.00 14 1 0.42 0.10 -0.01 -0.38 -0.17 0.00 0.35 0.13 -0.00 15 1 0.00 0.00 -0.00 -0.06 -0.14 -0.00 0.01 -0.12 0.00 16 1 -0.04 -0.07 -0.01 0.03 -0.06 -0.07 -0.17 -0.06 0.00 17 1 0.04 0.07 -0.01 0.03 -0.06 0.07 -0.17 -0.06 -0.00 28 29 30 A' A' A' Frequencies -- 1407.4358 1475.7979 1478.5336 Red. masses -- 1.2427 1.0615 1.0961 Frc consts -- 1.4503 1.3622 1.4118 IR Inten -- 2.8998 1.6171 0.9023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 2 6 -0.01 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 -0.00 3 6 0.04 0.01 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.02 -0.00 5 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.05 0.00 6 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.01 0.01 0.05 -0.05 0.05 -0.29 0.38 -0.36 8 1 -0.01 -0.01 -0.01 0.05 -0.05 -0.05 -0.29 0.38 0.36 9 1 0.08 0.05 -0.01 -0.08 0.15 -0.14 0.13 -0.18 0.18 10 1 0.08 0.05 0.01 -0.08 0.15 0.14 0.13 -0.18 -0.18 11 1 -0.12 -0.07 0.00 0.13 -0.31 0.27 0.00 -0.00 0.00 12 1 -0.12 -0.07 -0.00 0.13 -0.31 -0.27 0.00 -0.00 -0.00 13 1 0.03 0.01 0.01 -0.11 0.33 -0.27 -0.05 0.13 -0.11 14 1 0.03 0.01 -0.01 -0.11 0.33 0.27 -0.05 0.13 0.11 15 1 0.07 0.55 -0.00 0.02 0.14 0.00 0.01 0.09 0.00 16 1 0.37 0.36 0.20 0.11 -0.16 -0.14 0.07 -0.09 -0.08 17 1 0.37 0.36 -0.20 0.11 -0.16 0.14 0.07 -0.09 0.08 31 32 33 A' A" A' Frequencies -- 1485.7209 1488.5443 1497.7021 Red. masses -- 1.0719 1.0397 1.0858 Frc consts -- 1.3940 1.3573 1.4350 IR Inten -- 2.6102 10.4259 0.0727 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.00 0.00 -0.05 -0.03 0.02 0.00 2 6 0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.03 0.04 0.00 3 6 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 5 6 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 6 17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.12 0.18 -0.17 0.00 0.00 0.00 -0.07 0.13 -0.11 8 1 -0.12 0.18 0.17 -0.00 -0.00 0.00 -0.07 0.13 0.11 9 1 -0.09 0.18 -0.16 0.00 0.01 -0.00 -0.15 0.28 -0.26 10 1 -0.09 0.18 0.16 -0.00 -0.01 -0.00 -0.15 0.28 0.26 11 1 0.12 -0.25 0.23 -0.03 -0.01 -0.00 -0.02 0.08 -0.07 12 1 0.12 -0.25 -0.23 0.03 0.01 -0.00 -0.02 0.08 0.07 13 1 0.02 -0.16 0.12 -0.01 -0.04 0.00 0.13 -0.20 0.20 14 1 0.02 -0.16 -0.12 0.01 0.04 0.00 0.13 -0.20 -0.20 15 1 -0.04 -0.25 0.00 0.00 0.00 0.70 0.03 0.23 -0.00 16 1 -0.20 0.25 0.23 -0.49 -0.07 0.05 0.18 -0.26 -0.23 17 1 -0.20 0.25 -0.23 0.49 0.07 0.05 0.18 -0.26 0.23 34 35 36 A' A' A' Frequencies -- 1508.7510 3001.5144 3009.5355 Red. masses -- 1.0982 1.0570 1.0592 Frc consts -- 1.4728 5.6108 5.6522 IR Inten -- 18.6613 5.2773 70.7071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 2 6 0.03 -0.05 0.00 -0.01 0.03 -0.00 0.02 -0.05 -0.00 3 6 0.02 -0.05 -0.00 0.02 -0.05 -0.00 0.01 -0.03 -0.00 4 6 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 5 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.05 0.08 -0.07 0.00 -0.00 -0.01 -0.00 0.00 0.00 8 1 -0.05 0.08 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.00 9 1 -0.12 0.24 -0.22 0.01 -0.03 -0.05 0.03 -0.06 -0.09 10 1 -0.12 0.24 0.22 0.01 -0.03 0.05 0.03 -0.06 0.09 11 1 -0.11 0.30 -0.26 -0.14 0.32 0.50 -0.07 0.16 0.25 12 1 -0.11 0.30 0.26 -0.14 0.32 -0.50 -0.07 0.16 -0.25 13 1 -0.14 0.25 -0.24 0.08 -0.17 -0.27 -0.14 0.32 0.50 14 1 -0.14 0.25 0.24 0.08 -0.17 0.27 -0.14 0.32 -0.50 15 1 -0.01 -0.12 -0.00 -0.08 0.02 0.00 0.01 -0.00 0.00 16 1 -0.09 0.14 0.13 0.01 -0.02 0.04 0.02 -0.05 0.09 17 1 -0.09 0.14 -0.13 0.01 -0.02 -0.04 0.02 -0.05 -0.09 37 38 39 A' A" A' Frequencies -- 3016.7995 3021.2441 3030.0851 Red. masses -- 1.0357 1.1004 1.0585 Frc consts -- 5.5535 5.9180 5.7259 IR Inten -- 64.6542 0.2848 50.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.06 0.00 -0.01 -0.00 3 6 -0.00 0.01 0.00 -0.00 0.00 -0.07 0.00 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.04 9 1 -0.00 0.01 0.01 0.03 -0.06 -0.09 -0.16 0.36 0.57 10 1 -0.00 0.01 -0.01 -0.03 0.06 -0.09 -0.16 0.36 -0.57 11 1 0.02 -0.05 -0.08 -0.12 0.28 0.41 -0.02 0.05 0.08 12 1 0.02 -0.05 0.08 0.12 -0.28 0.41 -0.02 0.05 -0.08 13 1 0.01 -0.02 -0.03 0.11 -0.26 -0.37 -0.02 0.04 0.06 14 1 0.01 -0.02 0.03 -0.11 0.26 -0.37 -0.02 0.04 -0.06 15 1 -0.49 0.11 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 16 1 0.13 -0.32 0.49 0.02 -0.06 0.08 0.00 -0.01 0.01 17 1 0.13 -0.32 -0.49 -0.02 0.06 0.08 0.00 -0.01 -0.01 40 41 42 A" A" A" Frequencies -- 3041.4820 3068.3107 3074.5274 Red. masses -- 1.1044 1.1053 1.1030 Frc consts -- 6.0194 6.1309 6.1431 IR Inten -- 32.5133 29.3134 139.2772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 0.00 0.03 -0.00 0.00 -0.08 2 6 -0.00 0.00 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.03 3 6 -0.00 0.00 -0.06 -0.00 0.00 -0.03 -0.00 0.00 -0.02 4 6 0.00 -0.00 0.03 -0.00 0.00 -0.08 0.00 -0.00 -0.02 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 6 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.01 0.01 0.02 0.03 -0.05 -0.08 0.01 -0.01 -0.02 8 1 0.01 -0.01 0.02 -0.03 0.05 -0.08 -0.01 0.01 -0.02 9 1 0.06 -0.12 -0.18 -0.15 0.35 0.51 -0.03 0.08 0.12 10 1 -0.06 0.12 -0.18 0.15 -0.35 0.51 0.03 -0.08 0.12 11 1 -0.10 0.23 0.34 -0.05 0.11 0.16 -0.03 0.07 0.10 12 1 0.10 -0.23 0.34 0.05 -0.11 0.16 0.03 -0.07 0.10 13 1 -0.12 0.26 0.38 -0.01 0.02 0.02 -0.06 0.13 0.19 14 1 0.12 -0.26 0.38 0.01 -0.02 0.02 0.06 -0.13 0.19 15 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 16 1 -0.05 0.12 -0.17 -0.05 0.12 -0.17 0.13 -0.35 0.51 17 1 0.05 -0.12 -0.17 0.05 -0.12 -0.17 -0.13 0.35 0.51 43 44 45 A' A' A" Frequencies -- 3080.1367 3090.1189 3150.1873 Red. masses -- 1.1011 1.0563 1.1118 Frc consts -- 6.1549 5.9430 6.5004 IR Inten -- 66.0725 28.7958 14.7727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.00 0.04 -0.06 -0.00 -0.00 0.00 -0.10 6 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 -0.20 0.33 0.59 -0.21 0.34 0.57 8 1 0.00 -0.00 0.00 -0.20 0.33 -0.59 0.21 -0.34 0.57 9 1 0.00 -0.00 -0.01 -0.01 0.02 0.04 -0.03 0.05 0.08 10 1 0.00 -0.00 0.01 -0.01 0.02 -0.04 0.03 -0.05 0.08 11 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 12 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 13 1 0.02 -0.04 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.02 -0.04 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.84 -0.17 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.06 -0.18 0.29 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.06 -0.18 -0.29 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 106.05493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 120.324019 2303.880186 2368.355153 X 0.867728 -0.497039 0.000000 Y 0.497039 0.867728 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.71984 0.03759 0.03657 Rotational constants (GHZ): 14.99901 0.78335 0.76202 Zero-point vibrational energy 397315.6 (Joules/Mol) 94.96071 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.66 144.41 166.08 214.78 350.34 (Kelvin) 369.03 490.70 644.14 991.11 1064.56 1100.72 1216.94 1298.85 1400.71 1456.37 1506.96 1524.91 1588.63 1625.81 1759.90 1806.68 1856.11 1893.31 1908.08 1921.48 1967.39 2010.20 2024.99 2123.34 2127.28 2137.62 2141.68 2154.86 2170.76 4318.51 4330.05 4340.50 4346.90 4359.62 4376.01 4414.61 4423.56 4431.63 4445.99 4532.42 Zero-point correction= 0.151330 (Hartree/Particle) Thermal correction to Energy= 0.159391 Thermal correction to Enthalpy= 0.160335 Thermal correction to Gibbs Free Energy= 0.118126 Sum of electronic and zero-point Energies= -657.334446 Sum of electronic and thermal Energies= -657.326385 Sum of electronic and thermal Enthalpies= -657.325440 Sum of electronic and thermal Free Energies= -657.367649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.019 27.263 88.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.975 Vibrational 98.242 21.301 20.967 Vibration 1 0.597 1.971 4.296 Vibration 2 0.604 1.949 3.447 Vibration 3 0.608 1.937 3.175 Vibration 4 0.618 1.903 2.681 Vibration 5 0.659 1.774 1.777 Vibration 6 0.666 1.752 1.686 Vibration 7 0.721 1.593 1.207 Vibration 8 0.807 1.366 0.803 Q Log10(Q) Ln(Q) Total Bot 0.463168D-54 -54.334262 -125.109261 Total V=0 0.187252D+16 15.272425 35.166059 Vib (Bot) 0.371974D-67 -67.429487 -155.262131 Vib (Bot) 1 0.317018D+01 0.501083 1.153787 Vib (Bot) 2 0.204452D+01 0.310592 0.715164 Vib (Bot) 3 0.177219D+01 0.248510 0.572215 Vib (Bot) 4 0.135860D+01 0.133091 0.306452 Vib (Bot) 5 0.803965D+00 -0.094763 -0.218199 Vib (Bot) 6 0.758578D+00 -0.120000 -0.276310 Vib (Bot) 7 0.544087D+00 -0.264331 -0.608645 Vib (Bot) 8 0.383758D+00 -0.415943 -0.957744 Vib (V=0) 0.150383D+03 2.177200 5.013189 Vib (V=0) 1 0.370936D+01 0.569300 1.310861 Vib (V=0) 2 0.260477D+01 0.415770 0.957346 Vib (V=0) 3 0.234137D+01 0.369470 0.850737 Vib (V=0) 4 0.194768D+01 0.289518 0.666640 Vib (V=0) 5 0.144676D+01 0.160397 0.369329 Vib (V=0) 6 0.140854D+01 0.148768 0.342552 Vib (V=0) 7 0.123894D+01 0.093050 0.214256 Vib (V=0) 8 0.113029D+01 0.053191 0.122477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429289D+08 7.632750 17.575057 Rotational 0.290052D+06 5.462475 12.577814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000827 0.000000000 -0.000331982 2 6 -0.000253291 -0.000000000 0.000275609 3 6 0.000301664 0.000000000 -0.000250192 4 6 -0.000231000 -0.000000000 0.000194731 5 6 0.000100114 0.000000000 -0.000130860 6 17 0.000028328 -0.000000000 0.000150197 7 1 -0.000040985 0.000005767 0.000020049 8 1 -0.000040985 -0.000005767 0.000020049 9 1 0.000085897 -0.000001455 -0.000049228 10 1 0.000085897 0.000001455 -0.000049228 11 1 -0.000077166 0.000015081 0.000054252 12 1 -0.000077166 -0.000015081 0.000054252 13 1 0.000069865 -0.000014961 -0.000056332 14 1 0.000069865 0.000014961 -0.000056332 15 1 0.000009023 -0.000000000 0.000023810 16 1 -0.000015445 -0.000006209 0.000065602 17 1 -0.000015445 0.000006209 0.000065602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331982 RMS 0.000109739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178259 RMS 0.000045738 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00178 0.00226 0.00276 0.00306 0.03204 Eigenvalues --- 0.03567 0.03760 0.03833 0.03930 0.03948 Eigenvalues --- 0.04120 0.04500 0.04504 0.05947 0.06741 Eigenvalues --- 0.07036 0.07202 0.09477 0.10920 0.11632 Eigenvalues --- 0.11998 0.12956 0.13290 0.15082 0.15107 Eigenvalues --- 0.15745 0.17668 0.19168 0.20950 0.23184 Eigenvalues --- 0.27245 0.28301 0.29527 0.31096 0.31935 Eigenvalues --- 0.32093 0.32648 0.32789 0.32908 0.33025 Eigenvalues --- 0.33322 0.33725 0.34101 0.34176 0.34852 Angle between quadratic step and forces= 45.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034194 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.22D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88592 0.00018 0.00000 0.00089 0.00089 2.88681 R2 2.06427 -0.00002 0.00000 -0.00008 -0.00008 2.06419 R3 2.06646 -0.00004 0.00000 -0.00015 -0.00015 2.06631 R4 2.06646 -0.00004 0.00000 -0.00015 -0.00015 2.06631 R5 2.88863 0.00013 0.00000 0.00060 0.00060 2.88923 R6 2.06970 -0.00007 0.00000 -0.00027 -0.00027 2.06943 R7 2.06970 -0.00007 0.00000 -0.00027 -0.00027 2.06943 R8 2.89335 0.00016 0.00000 0.00078 0.00078 2.89413 R9 2.07070 -0.00007 0.00000 -0.00029 -0.00029 2.07041 R10 2.07070 -0.00007 0.00000 -0.00029 -0.00029 2.07041 R11 2.85870 0.00006 0.00000 0.00021 0.00021 2.85892 R12 2.06628 -0.00006 0.00000 -0.00025 -0.00025 2.06604 R13 2.06628 -0.00006 0.00000 -0.00025 -0.00025 2.06604 R14 3.46913 0.00015 0.00000 0.00110 0.00110 3.47023 R15 2.05435 -0.00003 0.00000 -0.00013 -0.00013 2.05422 R16 2.05435 -0.00003 0.00000 -0.00013 -0.00013 2.05422 A1 1.94397 -0.00000 0.00000 -0.00014 -0.00014 1.94383 A2 1.93812 -0.00006 0.00000 -0.00056 -0.00056 1.93756 A3 1.93812 -0.00006 0.00000 -0.00056 -0.00056 1.93756 A4 1.88125 0.00003 0.00000 0.00036 0.00036 1.88161 A5 1.88125 0.00003 0.00000 0.00036 0.00036 1.88161 A6 1.87839 0.00006 0.00000 0.00061 0.00061 1.87899 A7 1.96882 -0.00000 0.00000 -0.00039 -0.00039 1.96843 A8 1.91380 -0.00001 0.00000 -0.00019 -0.00019 1.91361 A9 1.91380 -0.00001 0.00000 -0.00019 -0.00019 1.91361 A10 1.90460 -0.00000 0.00000 -0.00008 -0.00008 1.90452 A11 1.90460 -0.00000 0.00000 -0.00008 -0.00008 1.90452 A12 1.85469 0.00003 0.00000 0.00101 0.00101 1.85570 A13 1.96596 -0.00003 0.00000 -0.00057 -0.00057 1.96540 A14 1.90771 0.00000 0.00000 -0.00009 -0.00009 1.90762 A15 1.90771 0.00000 0.00000 -0.00009 -0.00009 1.90762 A16 1.91117 0.00000 0.00000 -0.00013 -0.00013 1.91104 A17 1.91117 0.00000 0.00000 -0.00013 -0.00013 1.91104 A18 1.85691 0.00003 0.00000 0.00109 0.00109 1.85800 A19 1.93800 0.00003 0.00000 -0.00025 -0.00025 1.93775 A20 1.91618 -0.00001 0.00000 -0.00021 -0.00021 1.91597 A21 1.91618 -0.00001 0.00000 -0.00021 -0.00021 1.91597 A22 1.91120 -0.00003 0.00000 -0.00021 -0.00021 1.91100 A23 1.91120 -0.00003 0.00000 -0.00021 -0.00021 1.91100 A24 1.86980 0.00005 0.00000 0.00114 0.00114 1.87094 A25 1.94531 0.00006 0.00000 0.00012 0.00012 1.94543 A26 1.96200 -0.00003 0.00000 -0.00003 -0.00003 1.96196 A27 1.96200 -0.00003 0.00000 -0.00003 -0.00003 1.96196 A28 1.83679 -0.00002 0.00000 -0.00034 -0.00034 1.83645 A29 1.83679 -0.00002 0.00000 -0.00034 -0.00034 1.83645 A30 1.91285 0.00004 0.00000 0.00059 0.00059 1.91344 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01507 -0.00001 0.00000 -0.00050 -0.00050 -1.01557 D3 1.01507 0.00001 0.00000 0.00050 0.00050 1.01557 D4 -1.04469 0.00000 0.00000 -0.00001 -0.00001 -1.04470 D5 1.08184 -0.00001 0.00000 -0.00051 -0.00051 1.08132 D6 3.11197 0.00001 0.00000 0.00049 0.00049 3.11246 D7 1.04469 -0.00000 0.00000 0.00001 0.00001 1.04470 D8 -3.11197 -0.00001 0.00000 -0.00049 -0.00049 -3.11246 D9 -1.08184 0.00001 0.00000 0.00051 0.00051 -1.08132 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01294 -0.00002 0.00000 -0.00060 -0.00060 -1.01355 D12 1.01294 0.00002 0.00000 0.00060 0.00060 1.01355 D13 1.00988 0.00002 0.00000 0.00056 0.00056 1.01044 D14 3.13853 -0.00000 0.00000 -0.00005 -0.00005 3.13848 D15 -1.11876 0.00004 0.00000 0.00116 0.00116 -1.11760 D16 -1.00988 -0.00002 0.00000 -0.00056 -0.00056 -1.01044 D17 1.11876 -0.00004 0.00000 -0.00116 -0.00116 1.11760 D18 -3.13853 0.00000 0.00000 0.00005 0.00005 -3.13848 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02562 -0.00002 0.00000 -0.00057 -0.00057 -1.02618 D21 1.02562 0.00002 0.00000 0.00057 0.00057 1.02618 D22 1.01490 0.00002 0.00000 0.00059 0.00059 1.01549 D23 3.13088 -0.00000 0.00000 0.00002 0.00002 3.13089 D24 -1.10108 0.00004 0.00000 0.00115 0.00115 -1.09992 D25 -1.01490 -0.00002 0.00000 -0.00059 -0.00059 -1.01549 D26 1.10108 -0.00004 0.00000 -0.00115 -0.00115 1.09992 D27 -3.13088 0.00000 0.00000 -0.00002 -0.00002 -3.13089 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.08417 -0.00000 0.00000 -0.00037 -0.00037 -1.08453 D30 1.08417 0.00000 0.00000 0.00037 0.00037 1.08453 D31 1.02269 0.00001 0.00000 0.00057 0.00057 1.02326 D32 3.08012 0.00001 0.00000 0.00020 0.00020 3.08032 D33 -1.03473 0.00002 0.00000 0.00094 0.00094 -1.03380 D34 -1.02269 -0.00001 0.00000 -0.00057 -0.00057 -1.02326 D35 1.03473 -0.00002 0.00000 -0.00094 -0.00094 1.03380 D36 -3.08012 -0.00001 0.00000 -0.00020 -0.00020 -3.08032 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-6.783615D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0002 ! ! R2 R(1,15) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5286 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0952 -DE/DX = -0.0001 ! ! R7 R(2,14) 1.0952 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0002 ! ! R9 R(3,11) 1.0958 -DE/DX = -0.0001 ! ! R10 R(3,12) 1.0958 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.5128 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.0934 -DE/DX = -0.0001 ! ! R13 R(4,10) 1.0934 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.8358 -DE/DX = 0.0002 ! ! R15 R(5,7) 1.0871 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3813 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0459 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 111.0459 -DE/DX = -0.0001 ! ! A4 A(15,1,16) 107.7878 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7878 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6237 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 112.8051 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6526 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6526 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1256 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1256 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.2661 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6413 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.304 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.304 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.502 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.502 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.3932 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0395 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.7893 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.7893 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.5039 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.5039 -DE/DX = 0.0 ! ! A24 A(9,4,10) 107.1315 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4579 -DE/DX = 0.0001 ! ! A26 A(4,5,7) 112.414 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.414 -DE/DX = 0.0 ! ! A28 A(6,5,7) 105.2404 -DE/DX = 0.0 ! ! A29 A(6,5,8) 105.2404 -DE/DX = 0.0 ! ! A30 A(7,5,8) 109.5983 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.159 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.159 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.8563 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.9847 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.3028 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.8563 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.3028 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.9847 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.0375 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.0375 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.8621 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.8246 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.1004 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.8621 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.1004 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.8246 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -58.7634 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 58.7634 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 58.1495 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 179.386 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -63.0871 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.1495 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 63.0871 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -179.386 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -62.1181 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 62.1181 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.596 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 176.4779 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -59.2859 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.596 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 59.2859 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -176.4779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121572D+01 0.309006D+01 0.103073D+02 x -0.196578D+00 -0.499650D+00 -0.166665D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.119973D+01 -0.304940D+01 -0.101717D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.982480D+02 0.145589D+02 0.161989D+02 aniso 0.312597D+02 0.463221D+01 0.515403D+01 xx 0.936680D+02 0.138802D+02 0.154438D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.850904D+02 0.126091D+02 0.140295D+02 zx 0.844756D+01 0.125180D+01 0.139281D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.115986D+03 0.171873D+02 0.191235D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04413121 -0.00000000 0.04363593 6 -0.43683405 0.00000000 -2.81543784 6 2.04886330 -0.00000000 -4.28699244 6 1.64695719 -0.00000000 -7.15228866 6 4.14665333 -0.00000000 -8.53926518 17 3.68986897 -0.00000000 -11.97818892 1 5.26250068 1.67868079 -8.14271066 1 5.26250068 -1.67868079 -8.14271066 1 0.55131870 -1.66240541 -7.70501938 1 0.55131870 1.66240541 -7.70501938 1 3.16493098 1.65800084 -3.74549147 1 3.16493098 -1.65800084 -3.74549147 1 -1.55028219 -1.65582423 -3.36511013 1 -1.55028219 1.65582423 -3.36511013 1 -1.84603848 0.00000000 1.05077613 1 1.01633622 -1.66780518 0.64704273 1 1.01633622 1.66780518 0.64704273 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121572D+01 0.309006D+01 0.103073D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121572D+01 0.309006D+01 0.103073D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.982480D+02 0.145589D+02 0.161989D+02 aniso 0.312597D+02 0.463221D+01 0.515403D+01 xx 0.915555D+02 0.135671D+02 0.150955D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.850904D+02 0.126091D+02 0.140295D+02 zx -0.444463D+01 -0.658627D+00 -0.732821D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118098D+03 0.175003D+02 0.194717D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11Cl1\ESSELMAN\03-Se p-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H11Cl 1-chloropentane\\0,1\C,-0.0267796554,0.,-0.0190 111545\C,0.0127843632,0.,1.5076379088\C,1.4367639416,0.,2.0634131588\C ,1.4720543162,0.,3.5940991558\C,2.8961072636,0.,4.1045087664\Cl,2.9518 223401,0.,5.9394465426\H,3.4448864253,-0.8883196176,3.801944303\H,3.44 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DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 17 minutes 19.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.8 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 17:05:44 2026.