Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262073/Gau-1057579.inp" -scrdir="/scratch/webmo-1704971/262073/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1057580. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) ---------------------------------------------------------- 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=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; -------------------------------- C4H9Cl (S)-2-chlorobutane (EtOH) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 Cl 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 12 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(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D27 D(9,3,4,7) 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= 74 maximum allowed number of steps= 100. 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 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 17 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 Cl 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 H 1.090000 2.163046 3.462461 4.669429 5.564459 13 H 1.090000 2.163046 2.740870 4.162607 4.828941 14 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 Cl 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 H 4.828941 4.828941 3.737486 3.737486 2.488748 13 H 4.340783 4.691553 3.080996 2.514809 2.488748 14 H 4.691553 4.340783 2.514809 3.080996 3.059760 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694160 0.819204 0.007310 2 6 0 0.397531 0.056101 0.335985 3 6 0 -0.809248 0.826119 -0.231780 4 6 0 -2.105878 0.063016 0.096895 5 1 0 -2.960027 0.608029 -0.304965 6 1 0 -2.065959 -0.930444 -0.349808 7 1 0 -2.209391 -0.028654 1.178089 8 1 0 -0.849167 1.819579 0.214922 9 1 0 -0.705735 0.917789 -1.312974 10 17 0 0.437450 -0.937359 -0.110718 11 1 0 0.294018 -0.035569 1.417179 12 1 0 2.548309 0.274192 0.409169 13 1 0 1.797674 0.910874 -1.073884 14 1 0 1.654242 1.812665 0.454012 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6998342 3.4715676 2.6288108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.9991168942 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.694160 0.819204 0.007310 2 C 2 1.9255 1.100 0.397531 0.056101 0.335985 3 C 3 1.9255 1.100 -0.809248 0.826119 -0.231780 4 C 4 1.9255 1.100 -2.105878 0.063016 0.096895 5 H 5 1.4430 1.100 -2.960027 0.608029 -0.304965 6 H 6 1.4430 1.100 -2.065959 -0.930444 -0.349808 7 H 7 1.4430 1.100 -2.209391 -0.028654 1.178089 8 H 8 1.4430 1.100 -0.849167 1.819579 0.214922 9 H 9 1.4430 1.100 -0.705735 0.917789 -1.312974 10 Cl 10 1.9735 1.100 0.437450 -0.937359 -0.110718 11 H 11 1.4430 1.100 0.294018 -0.035569 1.417179 12 H 12 1.4430 1.100 2.548309 0.274192 0.409169 13 H 13 1.4430 1.100 1.797674 0.910874 -1.073884 14 H 14 1.4430 1.100 1.654242 1.812665 0.454012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 1.02D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 3479787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 783 367. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 921 213. Error on total polarization charges = 0.01653 SCF Done: E(RB3LYP) = -617.385433831 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.9954 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.48816 -10.20335 -10.16647 -10.15968 -10.15869 Alpha occ. eigenvalues -- -9.45646 -7.22035 -7.20377 -7.20353 -1.11120 Alpha occ. eigenvalues -- -0.77480 -0.73463 -0.64657 -0.62068 -0.54094 Alpha occ. eigenvalues -- -0.53607 -0.46635 -0.43882 -0.41417 -0.39890 Alpha occ. eigenvalues -- -0.37633 -0.35949 -0.35268 -0.22832 -0.22084 Alpha virt. eigenvalues -- 0.00397 0.02027 0.02331 0.02945 0.04670 Alpha virt. eigenvalues -- 0.06071 0.06445 0.06692 0.06816 0.07821 Alpha virt. eigenvalues -- 0.08814 0.09986 0.10211 0.11577 0.11770 Alpha virt. eigenvalues -- 0.13056 0.14176 0.14712 0.16265 0.16994 Alpha virt. eigenvalues -- 0.17547 0.18231 0.19490 0.20253 0.21283 Alpha virt. eigenvalues -- 0.22031 0.24386 0.24665 0.24913 0.26751 Alpha virt. eigenvalues -- 0.27558 0.28207 0.29708 0.34368 0.35551 Alpha virt. eigenvalues -- 0.38936 0.40890 0.42480 0.43613 0.43883 Alpha virt. eigenvalues -- 0.45728 0.47952 0.49334 0.50532 0.53378 Alpha virt. eigenvalues -- 0.54488 0.56387 0.56912 0.58352 0.60031 Alpha virt. eigenvalues -- 0.61861 0.62415 0.63681 0.64549 0.65829 Alpha virt. eigenvalues -- 0.66649 0.70120 0.70545 0.73030 0.73455 Alpha virt. eigenvalues -- 0.74324 0.78409 0.83470 0.87886 0.89921 Alpha virt. eigenvalues -- 0.92593 0.94459 0.97914 0.99490 1.02731 Alpha virt. eigenvalues -- 1.03746 1.05546 1.11427 1.13481 1.18718 Alpha virt. eigenvalues -- 1.20285 1.21481 1.24359 1.26072 1.27540 Alpha virt. eigenvalues -- 1.32040 1.33820 1.36783 1.38241 1.40840 Alpha virt. eigenvalues -- 1.46341 1.47370 1.49070 1.69298 1.70647 Alpha virt. eigenvalues -- 1.73977 1.75108 1.77434 1.80784 1.86936 Alpha virt. eigenvalues -- 1.94247 1.95939 2.02154 2.08503 2.14922 Alpha virt. eigenvalues -- 2.17078 2.19333 2.20683 2.24857 2.27035 Alpha virt. eigenvalues -- 2.30350 2.32350 2.34586 2.34786 2.36110 Alpha virt. eigenvalues -- 2.40429 2.41187 2.42456 2.44819 2.47587 Alpha virt. eigenvalues -- 2.49123 2.51092 2.54091 2.60169 2.60985 Alpha virt. eigenvalues -- 2.61496 2.68854 2.69970 2.72306 2.76333 Alpha virt. eigenvalues -- 2.76423 2.81391 2.83940 2.85644 2.89120 Alpha virt. eigenvalues -- 2.92880 3.00005 3.14927 3.24030 3.26504 Alpha virt. eigenvalues -- 3.29673 3.32871 3.33837 3.40651 3.41868 Alpha virt. eigenvalues -- 3.44827 3.47683 3.49514 3.52756 3.54488 Alpha virt. eigenvalues -- 3.57845 3.58989 3.61731 3.65789 3.68058 Alpha virt. eigenvalues -- 3.74472 3.81191 3.83398 3.90318 4.21767 Alpha virt. eigenvalues -- 4.24571 4.24952 4.25784 4.29207 4.36289 Alpha virt. eigenvalues -- 4.45868 4.50441 5.00947 10.25551 23.92722 Alpha virt. eigenvalues -- 23.97976 24.07915 24.45760 26.64663 26.89701 Alpha virt. eigenvalues -- 28.90781 216.45379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.643487 -1.086597 0.598602 -0.247118 0.000034 0.002589 2 C -1.086597 12.100756 -1.966542 0.660035 0.034942 -0.051014 3 C 0.598602 -1.966542 7.308653 -0.755332 -0.028056 -0.010769 4 C -0.247118 0.660035 -0.755332 5.652889 0.389174 0.422344 5 H 0.000034 0.034942 -0.028056 0.389174 0.555614 -0.024474 6 H 0.002589 -0.051014 -0.010769 0.422344 -0.024474 0.551092 7 H 0.002087 -0.011262 -0.048407 0.426813 -0.027311 -0.031996 8 H -0.023606 -0.036272 0.334577 0.013237 -0.006588 0.006549 9 H -0.009483 -0.019380 0.433173 -0.041451 -0.005158 -0.006139 10 Cl 0.396693 -3.348106 0.100757 0.107778 -0.016101 -0.003220 11 H 0.141268 -0.433207 0.156029 -0.054369 -0.001402 0.000805 12 H 0.393416 -0.010632 0.013051 0.001728 0.000016 -0.000014 13 H 0.416443 0.017849 -0.044423 0.002999 -0.000037 -0.000015 14 H 0.477068 -0.186023 0.057947 -0.015433 -0.000056 0.000095 7 8 9 10 11 12 1 C 0.002087 -0.023606 -0.009483 0.396693 0.141268 0.393416 2 C -0.011262 -0.036272 -0.019380 -3.348106 -0.433207 -0.010632 3 C -0.048407 0.334577 0.433173 0.100757 0.156029 0.013051 4 C 0.426813 0.013237 -0.041451 0.107778 -0.054369 0.001728 5 H -0.027311 -0.006588 -0.005158 -0.016101 -0.001402 0.000016 6 H -0.031996 0.006549 -0.006139 -0.003220 0.000805 -0.000014 7 H 0.558306 -0.006220 0.006547 0.001655 0.005795 -0.000017 8 H -0.006220 0.603883 -0.035023 0.051507 0.003057 0.000071 9 H 0.006547 -0.035023 0.551576 -0.007088 0.006448 -0.000301 10 Cl 0.001655 0.051507 -0.007088 19.514335 0.188634 -0.012454 11 H 0.005795 0.003057 0.006448 0.188634 0.922907 -0.012763 12 H -0.000017 0.000071 -0.000301 -0.012454 -0.012763 0.541184 13 H 0.000019 0.000579 0.003672 -0.016532 0.008172 -0.029173 14 H 0.000049 -0.000245 -0.000443 0.037867 0.002673 -0.027540 13 14 1 C 0.416443 0.477068 2 C 0.017849 -0.186023 3 C -0.044423 0.057947 4 C 0.002999 -0.015433 5 H -0.000037 -0.000056 6 H -0.000015 0.000095 7 H 0.000019 0.000049 8 H 0.000579 -0.000245 9 H 0.003672 -0.000443 10 Cl -0.016532 0.037867 11 H 0.008172 0.002673 12 H -0.029173 -0.027540 13 H 0.527639 -0.030214 14 H -0.030214 0.574008 Mulliken charges: 1 1 C -0.704884 2 C 0.335454 3 C -0.149261 4 C -0.563292 5 H 0.129403 6 H 0.144168 7 H 0.123941 8 H 0.094495 9 H 0.123049 10 Cl 0.004275 11 H 0.065952 12 H 0.143428 13 H 0.143024 14 H 0.110247 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.308185 2 C 0.401406 3 C 0.068283 4 C -0.165780 10 Cl 0.004275 Electronic spatial extent (au): = 534.5728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2724 Y= 1.2017 Z= 0.4610 Tot= 1.3156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7823 YY= -41.9953 ZZ= -39.2680 XY= 0.2057 XZ= 0.5082 YZ= -0.9735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5662 YY= -1.6468 ZZ= 1.0805 XY= 0.2057 XZ= 0.5082 YZ= -0.9735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7180 YYY= -3.4341 ZZZ= 0.1078 XYY= -1.0962 XXY= -0.5153 XXZ= -0.1547 XZZ= 0.6182 YZZ= -1.5104 YYZ= -0.1329 XYZ= -0.5829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.8695 YYYY= -206.1670 ZZZZ= -85.1112 XXXY= -9.6667 XXXZ= 5.1473 YYYX= -1.8661 YYYZ= 4.0417 ZZZX= -1.2638 ZZZY= -4.5454 XXYY= -116.7183 XXZZ= -91.0600 YYZZ= -48.3192 XXYZ= -2.2423 YYXZ= 0.5856 ZZXY= -0.7163 N-N= 2.719991168942D+02 E-N=-2.004869709313D+03 KE= 6.202124392281D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.024169600 -0.051061868 -0.041735656 2 6 0.896266856 -1.529504238 -0.644394403 3 6 0.047903206 -0.050388500 0.012176881 4 6 0.004953521 0.000252476 -0.010901098 5 1 -0.000895261 0.000235872 0.002213183 6 1 0.002064774 -0.000695737 0.004822899 7 1 -0.000064413 -0.001154038 0.003545238 8 1 0.007395473 -0.001351021 -0.000317131 9 1 -0.003746204 0.002113481 -0.005472483 10 17 -0.995755657 1.686560740 0.696613968 11 1 0.017945502 -0.055979445 -0.012079419 12 1 -0.001368722 0.000600926 0.002495459 13 1 0.000233226 0.002224897 0.003730255 14 1 0.000898098 -0.001853543 -0.010697693 ------------------------------------------------------------------- Cartesian Forces: Max 1.686560740 RMS 0.433511914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.078681652 RMS 0.260280187 Search for a local minimum. Step number 1 out of a maximum of 74 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 0.03840 0.04556 Eigenvalues --- 0.04896 0.05255 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07655 0.08673 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.21948 0.23246 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 11.14764 RFO step: Lambda=-4.00222740D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06119987 RMS(Int)= 0.00166277 Iteration 2 RMS(Cart)= 0.00257604 RMS(Int)= 0.00061562 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00061561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.04621 0.00000 0.06742 0.06742 2.97759 R2 2.05980 0.00046 0.00000 0.00061 0.00061 2.06041 R3 2.05980 0.00068 0.00000 0.00091 0.00091 2.06071 R4 2.05980 0.00550 0.00000 0.00735 0.00735 2.06715 R5 2.91018 0.05634 0.00000 0.08220 0.08220 2.99237 R6 2.05980 2.07868 0.00000 0.18001 0.18001 2.23981 R7 2.05980 0.03322 0.00000 0.04439 0.04439 2.10419 R8 2.91018 -0.00032 0.00000 -0.00047 -0.00047 2.90971 R9 2.05980 0.00470 0.00000 0.00628 0.00628 2.06608 R10 2.05980 0.00178 0.00000 0.00238 0.00238 2.06218 R11 2.05980 -0.00011 0.00000 -0.00014 -0.00014 2.05966 R12 2.05980 0.00007 0.00000 0.00009 0.00009 2.05989 R13 2.05980 0.00215 0.00000 0.00288 0.00288 2.06268 A1 1.91063 -0.00578 0.00000 -0.01059 -0.01064 1.89999 A2 1.91063 -0.00819 0.00000 -0.01492 -0.01495 1.89568 A3 1.91063 0.01644 0.00000 0.02992 0.02998 1.94061 A4 1.91063 0.00338 0.00000 0.00488 0.00473 1.91536 A5 1.91063 -0.00338 0.00000 -0.00541 -0.00538 1.90526 A6 1.91063 -0.00247 0.00000 -0.00387 -0.00378 1.90685 A7 1.91063 -0.03903 0.00000 -0.06248 -0.06362 1.84702 A8 1.91063 0.02157 0.00000 0.04151 0.04257 1.95320 A9 1.91063 -0.00642 0.00000 -0.02266 -0.02540 1.88523 A10 1.91063 0.02971 0.00000 0.05620 0.05707 1.96770 A11 1.91063 -0.00828 0.00000 -0.02546 -0.02813 1.88250 A12 1.91063 0.00245 0.00000 0.01289 0.01345 1.92408 A13 1.91063 0.01617 0.00000 0.02657 0.02659 1.93722 A14 1.91063 0.00051 0.00000 0.00284 0.00286 1.91349 A15 1.91063 -0.01090 0.00000 -0.01979 -0.01984 1.89079 A16 1.91063 -0.00779 0.00000 -0.01297 -0.01306 1.89757 A17 1.91063 0.00033 0.00000 0.00216 0.00229 1.91292 A18 1.91063 0.00168 0.00000 0.00119 0.00115 1.91178 A19 1.91063 0.00134 0.00000 0.00223 0.00222 1.91285 A20 1.91063 0.00650 0.00000 0.01171 0.01168 1.92231 A21 1.91063 0.00295 0.00000 0.00532 0.00530 1.91593 A22 1.91063 -0.00432 0.00000 -0.00785 -0.00786 1.90277 A23 1.91063 -0.00282 0.00000 -0.00524 -0.00524 1.90539 A24 1.91063 -0.00365 0.00000 -0.00617 -0.00622 1.90441 D1 3.14159 -0.01899 0.00000 -0.04156 -0.04094 3.10065 D2 -1.04720 0.00671 0.00000 0.01443 0.01435 -1.03285 D3 1.04720 0.01898 0.00000 0.04175 0.04105 1.08825 D4 -1.04720 -0.02340 0.00000 -0.05121 -0.05046 -1.09766 D5 1.04720 0.00229 0.00000 0.00478 0.00482 1.05202 D6 3.14159 0.01457 0.00000 0.03211 0.03153 -3.11007 D7 1.04720 -0.02137 0.00000 -0.04677 -0.04611 1.00109 D8 3.14159 0.00432 0.00000 0.00922 0.00918 -3.13242 D9 -1.04720 0.01660 0.00000 0.03655 0.03588 -1.01132 D10 3.14159 0.02074 0.00000 0.04584 0.04495 -3.09665 D11 -1.04720 0.02141 0.00000 0.04797 0.04720 -0.99999 D12 1.04720 0.01710 0.00000 0.03905 0.03831 1.08551 D13 1.04720 0.00003 0.00000 -0.00116 -0.00113 1.04606 D14 3.14159 0.00070 0.00000 0.00097 0.00112 -3.14047 D15 -1.04720 -0.00360 0.00000 -0.00795 -0.00777 -1.05496 D16 -1.04720 -0.01610 0.00000 -0.03576 -0.03518 -1.08238 D17 1.04720 -0.01542 0.00000 -0.03364 -0.03292 1.01427 D18 3.14159 -0.01973 0.00000 -0.04256 -0.04182 3.09978 D19 3.14159 0.00274 0.00000 0.00554 0.00546 -3.13613 D20 -1.04720 0.00225 0.00000 0.00446 0.00438 -1.04281 D21 1.04720 0.00356 0.00000 0.00733 0.00727 1.05447 D22 1.04720 -0.00302 0.00000 -0.00627 -0.00624 1.04096 D23 3.14159 -0.00351 0.00000 -0.00734 -0.00732 3.13428 D24 -1.04720 -0.00220 0.00000 -0.00447 -0.00442 -1.05162 D25 -1.04720 -0.00050 0.00000 -0.00111 -0.00108 -1.04828 D26 1.04720 -0.00100 0.00000 -0.00219 -0.00216 1.04504 D27 3.14159 0.00032 0.00000 0.00069 0.00073 -3.14086 Item Value Threshold Converged? Maximum Force 2.078682 0.000450 NO RMS Force 0.260280 0.000300 NO Maximum Displacement 0.275867 0.001800 NO RMS Displacement 0.061491 0.001200 NO Predicted change in Energy=-2.160658D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022695 -0.016151 -0.023015 2 6 0 -0.062911 0.035689 1.549479 3 6 0 1.434162 0.006947 2.064653 4 6 0 1.487818 -0.011096 3.603366 5 1 0 2.526666 -0.025117 3.932810 6 1 0 0.999260 0.876085 4.006382 7 1 0 0.980253 -0.900940 3.980169 8 1 0 1.936071 -0.887295 1.685483 9 1 0 1.942921 0.897110 1.690994 10 17 0 -0.659814 0.986820 1.928801 11 1 0 -0.561990 -0.896636 1.898121 12 1 0 -0.988347 -0.040872 -0.430433 13 1 0 0.539169 0.878165 -0.373168 14 1 0 0.567530 -0.902709 -0.360309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575675 0.000000 3 C 2.520145 1.583496 0.000000 4 C 3.911170 2.573985 1.539754 0.000000 5 H 4.681720 3.519925 2.164394 1.089925 0.000000 6 H 4.240967 2.805503 2.171371 1.090047 1.774978 7 H 4.210136 2.806015 2.167831 1.091524 1.777836 8 H 2.709034 2.205975 1.093322 2.155674 2.478434 9 H 2.731143 2.187564 1.091260 2.165438 2.493391 10 Cl 2.298120 1.185255 2.315889 2.900401 3.897912 11 H 2.192686 1.113490 2.197457 2.809582 3.799908 12 H 1.090324 2.186857 3.477972 4.733266 5.602986 13 H 1.090483 2.183767 2.739162 4.183724 4.827785 14 H 1.093891 2.219310 2.731111 4.165647 4.799922 6 7 8 9 10 6 H 0.000000 7 H 1.777320 0.000000 8 H 3.061650 2.485832 0.000000 9 H 2.500392 3.065948 1.784427 0.000000 10 Cl 2.661039 3.234435 3.210939 2.615115 0.000000 11 H 3.166197 2.591033 2.507112 3.087880 1.886244 12 H 4.947395 4.905967 3.707527 3.737994 2.594238 13 H 4.403652 4.723485 3.050611 2.496327 2.597773 14 H 4.734817 4.360056 2.461383 3.055961 3.211965 11 12 13 14 11 H 0.000000 12 H 2.517196 0.000000 13 H 3.085648 1.783596 0.000000 14 H 2.525145 1.780010 1.781146 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634316 0.988129 -0.001663 2 6 0 0.401726 0.067823 0.339673 3 6 0 -0.869057 0.816902 -0.236044 4 6 0 -2.160116 0.044236 0.091056 5 1 0 -3.018367 0.575904 -0.319637 6 1 0 -2.119937 -0.954720 -0.343311 7 1 0 -2.275447 -0.040883 1.173127 8 1 0 -0.937037 1.815798 0.203203 9 1 0 -0.756940 0.900989 -1.318267 10 17 0 0.529290 -1.024346 -0.102733 11 1 0 0.300149 0.025210 1.447701 12 1 0 2.536547 0.536540 0.411680 13 1 0 1.723281 1.062782 -1.085945 14 1 0 1.508622 1.989723 0.419773 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6406675 3.3517962 2.4323835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1100224139 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.634316 0.988129 -0.001663 2 C 2 1.9255 1.100 0.401726 0.067823 0.339673 3 C 3 1.9255 1.100 -0.869057 0.816902 -0.236044 4 C 4 1.9255 1.100 -2.160116 0.044236 0.091056 5 H 5 1.4430 1.100 -3.018367 0.575904 -0.319637 6 H 6 1.4430 1.100 -2.119937 -0.954720 -0.343311 7 H 7 1.4430 1.100 -2.275447 -0.040883 1.173127 8 H 8 1.4430 1.100 -0.937037 1.815798 0.203203 9 H 9 1.4430 1.100 -0.756940 0.900989 -1.318267 10 Cl 10 1.9735 1.100 0.529290 -1.024346 -0.102733 11 H 11 1.4430 1.100 0.300149 0.025210 1.447701 12 H 12 1.4430 1.100 2.536547 0.536540 0.411680 13 H 13 1.4430 1.100 1.723281 1.062782 -1.085945 14 H 14 1.4430 1.100 1.508622 1.989723 0.419773 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 1.37D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999719 0.007346 0.000831 -0.022523 Ang= 2.72 deg. 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= 3486252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 750 289. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 5.41D-13 for 807 667. Error on total polarization charges = 0.01581 SCF Done: E(RB3LYP) = -617.701040842 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.9981 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.011740074 -0.030791111 -0.011125976 2 6 0.603843600 -0.946942924 -0.389538269 3 6 0.013621766 -0.029822504 0.010814950 4 6 0.000799160 0.000364701 -0.011141462 5 1 -0.000292766 0.000360096 0.002457633 6 1 0.000826531 0.000180768 0.003703497 7 1 0.000431509 -0.000457101 0.002700234 8 1 0.002177405 0.001640238 -0.001826646 9 1 -0.001868699 0.001402229 -0.004014871 10 17 -0.648313871 1.026852537 0.411879144 11 1 0.019367995 -0.026836503 -0.011755316 12 1 -0.001297639 0.001165489 -0.000024524 13 1 -0.000474515 0.002005357 0.001437032 14 1 -0.000560550 0.000878727 -0.003565426 ------------------------------------------------------------------- Cartesian Forces: Max 1.026852537 RMS 0.269977661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.282328757 RMS 0.160429524 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-01 DEPred=-2.16D-01 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4905D-01 Trust test= 1.46D+00 RLast= 2.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03700 0.04864 Eigenvalues --- 0.05067 0.05391 0.05576 0.05627 0.05677 Eigenvalues --- 0.05830 0.07875 0.07892 0.11903 0.15723 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16059 0.22026 0.23848 0.28517 0.28519 Eigenvalues --- 0.29771 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35169 Eigenvalues --- 4.23528 RFO step: Lambda=-1.18332944D-01 EMin= 2.36823966D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16761090 RMS(Int)= 0.05342752 Iteration 2 RMS(Cart)= 0.07906709 RMS(Int)= 0.02097383 Iteration 3 RMS(Cart)= 0.01170951 RMS(Int)= 0.02052119 Iteration 4 RMS(Cart)= 0.00032112 RMS(Int)= 0.02052029 Iteration 5 RMS(Cart)= 0.00004755 RMS(Int)= 0.02052028 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.02052028 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.02052028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97759 0.01464 0.13483 0.02870 0.16354 3.14113 R2 2.06041 0.00119 0.00122 0.00660 0.00783 2.06824 R3 2.06071 0.00096 0.00183 0.00480 0.00662 2.06734 R4 2.06715 0.00011 0.01471 -0.00871 0.00600 2.07315 R5 2.99237 0.01620 0.16439 0.02310 0.18749 3.17986 R6 2.23981 1.28233 0.36001 -0.05257 0.30744 2.54725 R7 2.10419 0.01011 0.08878 0.00631 0.09509 2.19928 R8 2.90971 -0.00222 -0.00093 -0.01547 -0.01640 2.89331 R9 2.06608 0.00029 0.01255 -0.00619 0.00636 2.07244 R10 2.06218 0.00165 0.00476 0.00722 0.01198 2.07416 R11 2.05966 0.00046 -0.00028 0.00304 0.00276 2.06242 R12 2.05989 0.00115 0.00018 0.00701 0.00719 2.06708 R13 2.06268 0.00110 0.00576 0.00320 0.00895 2.07163 A1 1.89999 -0.00148 -0.02129 -0.01126 -0.03399 1.86599 A2 1.89568 -0.00396 -0.02990 -0.03550 -0.06580 1.82989 A3 1.94061 0.00672 0.05996 0.05731 0.11790 2.05851 A4 1.91536 0.00059 0.00946 -0.01249 -0.00628 1.90909 A5 1.90526 -0.00141 -0.01075 -0.00244 -0.01347 1.89179 A6 1.90685 -0.00049 -0.00757 0.00367 -0.00233 1.90452 A7 1.84702 -0.01305 -0.12723 -0.06013 -0.20018 1.64684 A8 1.95320 0.01108 0.08513 0.14398 0.21725 2.17045 A9 1.88523 -0.00882 -0.05080 -0.21498 -0.34627 1.53896 A10 1.96770 0.01132 0.11414 0.13710 0.24074 2.20844 A11 1.88250 -0.00961 -0.05626 -0.22127 -0.35546 1.52705 A12 1.92408 0.00693 0.02689 0.17860 0.25100 2.17508 A13 1.93722 0.00666 0.05317 0.03825 0.09078 2.02800 A14 1.91349 -0.00037 0.00572 0.00969 0.01388 1.92737 A15 1.89079 -0.00566 -0.03968 -0.05747 -0.09802 1.79278 A16 1.89757 -0.00177 -0.02612 0.00678 -0.02135 1.87622 A17 1.91292 0.00096 0.00458 0.02182 0.02938 1.94230 A18 1.91178 0.00015 0.00230 -0.01967 -0.01820 1.89358 A19 1.91285 0.00200 0.00444 0.01709 0.02112 1.93397 A20 1.92231 0.00418 0.02335 0.03701 0.05923 1.98154 A21 1.91593 0.00243 0.01060 0.02277 0.03243 1.94836 A22 1.90277 -0.00339 -0.01572 -0.03192 -0.04820 1.85457 A23 1.90539 -0.00253 -0.01049 -0.02540 -0.03607 1.86932 A24 1.90441 -0.00280 -0.01244 -0.02062 -0.03455 1.86987 D1 3.10065 -0.00988 -0.08188 -0.17766 -0.23412 2.86653 D2 -1.03285 0.00206 0.02869 0.03815 0.07418 -0.95868 D3 1.08825 0.01175 0.08211 0.20710 0.25381 1.34206 D4 -1.09766 -0.01233 -0.10093 -0.21993 -0.29321 -1.39087 D5 1.05202 -0.00038 0.00964 -0.00412 0.01509 1.06711 D6 -3.11007 0.00930 0.06305 0.16483 0.19473 -2.91534 D7 1.00109 -0.01135 -0.09222 -0.20299 -0.26939 0.73170 D8 -3.13242 0.00059 0.01835 0.01281 0.03891 -3.09351 D9 -1.01132 0.01028 0.07176 0.18177 0.21855 -0.79277 D10 -3.09665 0.01109 0.08989 0.19888 0.26045 -2.83620 D11 -0.99999 0.01288 0.09441 0.23792 0.30606 -0.69394 D12 1.08551 0.00947 0.07662 0.18542 0.23705 1.32256 D13 1.04606 -0.00065 -0.00227 -0.02201 -0.03451 1.01156 D14 -3.14047 0.00114 0.00225 0.01703 0.01110 -3.12937 D15 -1.05496 -0.00227 -0.01553 -0.03547 -0.05791 -1.11287 D16 -1.08238 -0.00995 -0.07037 -0.18113 -0.21832 -1.30070 D17 1.01427 -0.00816 -0.06585 -0.14208 -0.17271 0.84156 D18 3.09978 -0.01157 -0.08363 -0.19458 -0.24172 2.85806 D19 -3.13613 0.00161 0.01093 0.02462 0.03461 -3.10152 D20 -1.04281 0.00128 0.00877 0.01901 0.02671 -1.01611 D21 1.05447 0.00198 0.01455 0.03119 0.04524 1.09971 D22 1.04096 -0.00093 -0.01247 -0.01554 -0.02811 1.01285 D23 3.13428 -0.00125 -0.01463 -0.02115 -0.03602 3.09826 D24 -1.05162 -0.00055 -0.00885 -0.00897 -0.01749 -1.06911 D25 -1.04828 -0.00062 -0.00216 -0.00866 -0.01008 -1.05836 D26 1.04504 -0.00094 -0.00432 -0.01427 -0.01799 1.02705 D27 -3.14086 -0.00024 0.00147 -0.00209 0.00054 -3.14032 Item Value Threshold Converged? Maximum Force 1.282329 0.000450 NO RMS Force 0.160430 0.000300 NO Maximum Displacement 0.759810 0.001800 NO RMS Displacement 0.206085 0.001200 NO Predicted change in Energy=-1.443354D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089345 -0.098092 -0.010323 2 6 0 -0.234200 0.308330 1.568633 3 6 0 1.348762 0.072367 2.088314 4 6 0 1.548421 -0.082211 3.598425 5 1 0 2.607179 -0.189602 3.840540 6 1 0 1.187291 0.773268 4.176571 7 1 0 1.037498 -0.971912 3.984661 8 1 0 1.782149 -0.812165 1.606125 9 1 0 1.863536 0.963846 1.707529 10 17 0 -1.061888 1.303970 1.943590 11 1 0 -0.418590 -0.820708 1.782462 12 1 0 -0.873925 -0.287474 -0.494164 13 1 0 0.543027 0.798362 -0.443166 14 1 0 0.744876 -0.957980 -0.195864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.662216 0.000000 3 C 2.453459 1.682710 0.000000 4 C 3.892585 2.729527 1.531076 0.000000 5 H 4.601848 3.671911 2.173140 1.091385 0.000000 6 H 4.415295 3.006350 2.208654 1.093851 1.748176 7 H 4.197910 3.015530 2.187129 1.096262 1.759739 8 H 2.447119 2.307071 1.096689 2.134648 2.461883 9 H 2.688211 2.202156 1.097600 2.183809 2.536372 10 Cl 2.666250 1.347946 2.710908 3.387284 4.392178 11 H 1.998562 1.163808 2.003662 2.777091 3.713389 12 H 1.094467 2.240393 3.426224 4.760166 5.560334 13 H 1.093988 2.211684 2.754027 4.256839 4.856637 14 H 1.097066 2.382348 2.577550 3.976090 4.511223 6 7 8 9 10 6 H 0.000000 7 H 1.762079 0.000000 8 H 3.078091 2.497490 0.000000 9 H 2.567060 3.100779 1.780764 0.000000 10 Cl 3.213511 3.708508 3.560963 2.954575 0.000000 11 H 3.294142 2.644378 2.207809 2.897990 2.225770 12 H 5.214360 4.917505 3.426550 3.729201 2.917305 13 H 4.664512 4.794165 2.885968 2.529153 2.920273 14 H 4.723467 4.190777 2.084314 2.927066 3.599733 11 12 13 14 11 H 0.000000 12 H 2.382161 0.000000 13 H 2.915392 1.785887 0.000000 14 H 2.299189 1.777379 1.785115 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124909 1.575507 0.021506 2 6 0 0.415481 0.087256 0.233127 3 6 0 -1.105550 0.597333 -0.274614 4 6 0 -2.283011 -0.303551 0.107731 5 1 0 -3.217766 0.086925 -0.298326 6 1 0 -2.189889 -1.326806 -0.267486 7 1 0 -2.405950 -0.368207 1.195157 8 1 0 -1.320481 1.601771 0.109616 9 1 0 -0.988470 0.659043 -1.364206 10 17 0 1.008071 -1.086865 -0.062229 11 1 0 0.114353 0.424660 1.305475 12 1 0 2.075560 1.555040 0.563450 13 1 0 1.320753 1.642446 -1.052725 14 1 0 0.563694 2.462567 0.340437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551425 2.9854522 2.0049305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 241.1701828863 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.124909 1.575507 0.021506 2 C 2 1.9255 1.100 0.415481 0.087256 0.233127 3 C 3 1.9255 1.100 -1.105550 0.597333 -0.274614 4 C 4 1.9255 1.100 -2.283011 -0.303551 0.107731 5 H 5 1.4430 1.100 -3.217766 0.086925 -0.298326 6 H 6 1.4430 1.100 -2.189889 -1.326806 -0.267486 7 H 7 1.4430 1.100 -2.405950 -0.368207 1.195157 8 H 8 1.4430 1.100 -1.320481 1.601771 0.109616 9 H 9 1.4430 1.100 -0.988470 0.659043 -1.364206 10 Cl 10 1.9735 1.100 1.008071 -1.086865 -0.062229 11 H 11 1.4430 1.100 0.114353 0.424660 1.305475 12 H 12 1.4430 1.100 2.075560 1.555040 0.563450 13 H 13 1.4430 1.100 1.320753 1.642446 -1.052725 14 H 14 1.4430 1.100 0.563694 2.462567 0.340437 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 3.95D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991278 0.020167 0.006686 -0.130064 Ang= 15.15 deg. 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= 3722988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 877 6. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 802 408. Error on total polarization charges = 0.01591 SCF Done: E(RB3LYP) = -617.941238100 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0013 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.023400151 0.034756642 0.002702958 2 6 0.367049234 -0.475601860 -0.159964525 3 6 -0.012211408 0.030986553 0.011358539 4 6 -0.004794227 0.003207883 0.001151698 5 1 0.001738485 -0.000601727 -0.000930789 6 1 -0.001371468 0.001134282 -0.001872820 7 1 -0.000003156 0.000537195 -0.001896413 8 1 -0.008974713 0.005660875 -0.001734402 9 1 0.007132219 -0.001930832 0.003271046 10 17 -0.296449271 0.367458444 0.134696272 11 1 -0.025590142 0.029087247 0.012694074 12 1 0.001127273 0.002042302 -0.003406318 13 1 0.000402263 -0.001424934 -0.007822796 14 1 -0.004654938 0.004687931 0.011753476 ------------------------------------------------------------------- Cartesian Forces: Max 0.475601860 RMS 0.122738366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.490916130 RMS 0.062584253 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.40D-01 DEPred=-1.44D-01 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 8.4853D-01 3.5567D+00 Trust test= 1.66D+00 RLast= 1.19D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03129 0.03186 Eigenvalues --- 0.04704 0.04909 0.05112 0.05391 0.05818 Eigenvalues --- 0.06220 0.08410 0.08774 0.12575 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16171 Eigenvalues --- 0.16413 0.22031 0.25662 0.28096 0.28522 Eigenvalues --- 0.28578 0.34753 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.35043 Eigenvalues --- 2.50566 RFO step: Lambda=-7.99072496D-02 EMin= 2.36813620D-03 Quartic linear search produced a step of 0.24466. Iteration 1 RMS(Cart)= 0.07469548 RMS(Int)= 0.00481299 Iteration 2 RMS(Cart)= 0.00383376 RMS(Int)= 0.00417373 Iteration 3 RMS(Cart)= 0.00003785 RMS(Int)= 0.00417372 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00417372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14113 -0.01802 0.04001 -0.04519 -0.00518 3.13595 R2 2.06824 0.00016 0.00192 0.00143 0.00334 2.07159 R3 2.06734 0.00209 0.00162 0.00734 0.00896 2.07629 R4 2.07315 -0.00844 0.00147 -0.02534 -0.02387 2.04928 R5 3.17986 -0.01997 0.04587 -0.04918 -0.00330 3.17656 R6 2.54725 0.49092 0.07522 0.11813 0.19335 2.74060 R7 2.19928 -0.02183 0.02326 -0.05527 -0.03201 2.16727 R8 2.89331 -0.00451 -0.00401 -0.01844 -0.02245 2.87086 R9 2.07244 -0.00735 0.00156 -0.02194 -0.02038 2.05206 R10 2.07416 0.00064 0.00293 0.00349 0.00642 2.08058 R11 2.06242 0.00154 0.00068 0.00511 0.00579 2.06821 R12 2.06708 0.00035 0.00176 0.00193 0.00369 2.07077 R13 2.07163 -0.00110 0.00219 -0.00229 -0.00010 2.07154 A1 1.86599 0.00647 -0.00832 0.03119 0.02217 1.88817 A2 1.82989 0.01374 -0.01610 0.07189 0.05583 1.88572 A3 2.05851 -0.01901 0.02884 -0.09519 -0.06567 1.99284 A4 1.90909 -0.00619 -0.00154 -0.02869 -0.03181 1.87728 A5 1.89179 0.00422 -0.00330 0.01636 0.01307 1.90486 A6 1.90452 0.00105 -0.00057 0.00627 0.00701 1.91153 A7 1.64684 0.05672 -0.04898 0.17913 0.12702 1.77386 A8 2.17045 -0.03019 0.05315 -0.11166 -0.06086 2.10959 A9 1.53896 0.02055 -0.08472 0.11973 0.01857 1.55752 A10 2.20844 -0.03177 0.05890 -0.12185 -0.06521 2.14324 A11 1.52705 0.02045 -0.08697 0.11486 0.01134 1.53838 A12 2.17508 -0.00733 0.06141 -0.05699 0.01484 2.18992 A13 2.02800 -0.01002 0.02221 -0.03411 -0.01203 2.01597 A14 1.92737 -0.00487 0.00339 -0.04236 -0.03909 1.88828 A15 1.79278 0.01079 -0.02398 0.05532 0.03125 1.82402 A16 1.87622 0.00963 -0.00522 0.04883 0.04303 1.91925 A17 1.94230 -0.00361 0.00719 -0.02127 -0.01339 1.92891 A18 1.89358 -0.00211 -0.00445 -0.00815 -0.01249 1.88110 A19 1.93397 -0.00070 0.00517 -0.00054 0.00453 1.93851 A20 1.98154 -0.00282 0.01449 -0.00907 0.00517 1.98671 A21 1.94836 -0.00155 0.00793 -0.00559 0.00213 1.95049 A22 1.85457 0.00222 -0.01179 0.00782 -0.00410 1.85046 A23 1.86932 0.00125 -0.00882 0.00292 -0.00594 1.86338 A24 1.86987 0.00206 -0.00845 0.00585 -0.00293 1.86693 D1 2.86653 0.00946 -0.05728 0.06434 0.01148 2.87801 D2 -0.95868 -0.00193 0.01815 -0.02050 -0.00090 -0.95957 D3 1.34206 -0.01065 0.06210 -0.05388 0.00099 1.34305 D4 -1.39087 0.01173 -0.07174 0.07927 0.01320 -1.37767 D5 1.06711 0.00035 0.00369 -0.00557 0.00082 1.06793 D6 -2.91534 -0.00838 0.04764 -0.03895 0.00270 -2.91264 D7 0.73170 0.01177 -0.06591 0.08323 0.02185 0.75355 D8 -3.09351 0.00038 0.00952 -0.00162 0.00947 -3.08404 D9 -0.79277 -0.00834 0.05347 -0.03500 0.01135 -0.78141 D10 -2.83620 -0.01159 0.06372 -0.07888 -0.02039 -2.85659 D11 -0.69394 -0.01022 0.07488 -0.07385 -0.00350 -0.69743 D12 1.32256 -0.00912 0.05800 -0.07255 -0.01903 1.30353 D13 1.01156 -0.00215 -0.00844 -0.00194 -0.01279 0.99877 D14 -3.12937 -0.00078 0.00272 0.00308 0.00411 -3.12526 D15 -1.11287 0.00032 -0.01417 0.00438 -0.01142 -1.12429 D16 -1.30070 0.00800 -0.05341 0.04193 -0.00533 -1.30603 D17 0.84156 0.00937 -0.04226 0.04695 0.01157 0.85313 D18 2.85806 0.01047 -0.05914 0.04826 -0.00396 2.85410 D19 -3.10152 -0.00356 0.00847 -0.02558 -0.01741 -3.11893 D20 -1.01611 -0.00312 0.00653 -0.02210 -0.01589 -1.03200 D21 1.09971 -0.00364 0.01107 -0.02522 -0.01435 1.08536 D22 1.01285 0.00228 -0.00688 0.01543 0.00860 1.02144 D23 3.09826 0.00271 -0.00881 0.01892 0.01012 3.10838 D24 -1.06911 0.00220 -0.00428 0.01579 0.01165 -1.05745 D25 -1.05836 0.00097 -0.00247 0.00741 0.00513 -1.05323 D26 1.02705 0.00140 -0.00440 0.01090 0.00665 1.03370 D27 -3.14032 0.00089 0.00013 0.00777 0.00818 -3.13213 Item Value Threshold Converged? Maximum Force 0.490916 0.000450 NO RMS Force 0.062584 0.000300 NO Maximum Displacement 0.214810 0.001800 NO RMS Displacement 0.074748 0.001200 NO Predicted change in Energy=-6.110800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034769 -0.092315 -0.067087 2 6 0 -0.158791 0.254043 1.544256 3 6 0 1.407764 0.062160 2.122805 4 6 0 1.536347 -0.073169 3.630488 5 1 0 2.584823 -0.170992 3.928723 6 1 0 1.142269 0.784482 4.187191 7 1 0 1.016941 -0.963204 4.004296 8 1 0 1.846006 -0.802925 1.634173 9 1 0 1.944093 0.956011 1.768443 10 17 0 -1.028617 1.331815 1.974462 11 1 0 -0.330683 -0.861472 1.747711 12 1 0 -0.956826 -0.265134 -0.501373 13 1 0 0.461277 0.793934 -0.556838 14 1 0 0.664109 -0.953234 -0.263918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.659474 0.000000 3 C 2.589324 1.680962 0.000000 4 C 3.990884 2.707937 1.519196 0.000000 5 H 4.740829 3.659749 2.168218 1.094448 0.000000 6 H 4.482656 2.993197 2.203163 1.095802 1.749485 7 H 4.277764 2.985940 2.178101 1.096210 1.758286 8 H 2.584537 2.268144 1.085905 2.147954 2.492018 9 H 2.848451 2.228260 1.100996 2.166260 2.519421 10 Cl 2.706817 1.450264 2.751359 3.360869 4.374302 11 H 2.004657 1.146872 2.003993 2.766237 3.705908 12 H 1.096236 2.256325 3.547494 4.829600 5.672557 13 H 1.098727 2.256227 2.934590 4.409234 5.055768 14 H 1.084433 2.324688 2.698239 4.086773 4.677530 6 7 8 9 10 6 H 0.000000 7 H 1.761694 0.000000 8 H 3.087557 2.516053 0.000000 9 H 2.553955 3.089019 1.766778 0.000000 10 Cl 3.147775 3.683971 3.596716 3.003444 0.000000 11 H 3.290868 2.630326 2.180434 2.911749 2.312798 12 H 5.243141 4.968311 3.564498 3.880540 2.947060 13 H 4.792667 4.919374 3.044333 2.762598 2.986064 14 H 4.802152 4.282784 2.241032 3.068235 3.618994 11 12 13 14 11 H 0.000000 12 H 2.409576 0.000000 13 H 2.945933 1.770795 0.000000 14 H 2.246038 1.776879 1.783127 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302426 1.519357 0.019771 2 6 0 0.388927 0.151797 0.241473 3 6 0 -1.120673 0.662064 -0.293662 4 6 0 -2.291683 -0.212496 0.120868 5 1 0 -3.232828 0.172290 -0.284105 6 1 0 -2.214576 -1.249141 -0.225836 7 1 0 -2.407081 -0.247321 1.210431 8 1 0 -1.276943 1.679413 0.052413 9 1 0 -1.029431 0.690360 -1.390506 10 17 0 0.927649 -1.160155 -0.061555 11 1 0 0.104775 0.529477 1.286428 12 1 0 2.237287 1.400817 0.579875 13 1 0 1.560821 1.586942 -1.045999 14 1 0 0.813956 2.435466 0.333037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8702686 2.9397352 1.9585854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.8975780471 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.302426 1.519357 0.019771 2 C 2 1.9255 1.100 0.388927 0.151797 0.241473 3 C 3 1.9255 1.100 -1.120673 0.662064 -0.293662 4 C 4 1.9255 1.100 -2.291683 -0.212496 0.120868 5 H 5 1.4430 1.100 -3.232828 0.172290 -0.284105 6 H 6 1.4430 1.100 -2.214576 -1.249141 -0.225836 7 H 7 1.4430 1.100 -2.407081 -0.247321 1.210431 8 H 8 1.4430 1.100 -1.276943 1.679413 0.052413 9 H 9 1.4430 1.100 -1.029431 0.690360 -1.390506 10 Cl 10 1.9735 1.100 0.927649 -1.160155 -0.061555 11 H 11 1.4430 1.100 0.104775 0.529477 1.286428 12 H 12 1.4430 1.100 2.237287 1.400817 0.579875 13 H 13 1.4430 1.100 1.560821 1.586942 -1.045999 14 H 14 1.4430 1.100 0.813956 2.435466 0.333037 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 3.95D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999555 0.004416 -0.000678 0.029505 Ang= 3.42 deg. 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= 3776652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 782 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 865 28. Error on total polarization charges = 0.01533 SCF Done: E(RB3LYP) = -618.026290960 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.015736064 0.039380721 0.015438677 2 6 0.228245857 -0.296108688 -0.110890068 3 6 -0.020771059 0.038369558 -0.006417078 4 6 -0.003048902 -0.000528352 0.006652127 5 1 0.000071874 -0.000316145 -0.001958160 6 1 -0.000943636 0.000267280 -0.003613286 7 1 -0.000118505 0.000428287 -0.001463802 8 1 -0.003827275 -0.001754666 -0.003102954 9 1 0.003695215 -0.003192680 0.002740853 10 17 -0.161312201 0.200641946 0.081448927 11 1 -0.030023369 0.027928655 0.015630185 12 1 0.001857378 -0.000007474 0.000926883 13 1 0.000407746 -0.003295954 -0.002242032 14 1 0.001502941 -0.001812489 0.006849730 ------------------------------------------------------------------- Cartesian Forces: Max 0.296108688 RMS 0.074177862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270018611 RMS 0.035087100 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.51D-02 DEPred=-6.11D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.4270D+00 8.6169D-01 Trust test= 1.39D+00 RLast= 2.87D-01 DXMaxT set to 8.62D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03169 0.03233 Eigenvalues --- 0.04686 0.05064 0.05193 0.05356 0.05952 Eigenvalues --- 0.06774 0.07656 0.08707 0.12526 0.15941 Eigenvalues --- 0.15990 0.16000 0.16000 0.16012 0.16186 Eigenvalues --- 0.17577 0.21950 0.25472 0.28433 0.28524 Eigenvalues --- 0.29514 0.34523 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.35346 Eigenvalues --- 1.20715 RFO step: Lambda=-6.92832503D-02 EMin= 2.36812703D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13115151 RMS(Int)= 0.03141830 Iteration 2 RMS(Cart)= 0.05716748 RMS(Int)= 0.00990433 Iteration 3 RMS(Cart)= 0.00232641 RMS(Int)= 0.00977436 Iteration 4 RMS(Cart)= 0.00003099 RMS(Int)= 0.00977435 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00977435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13595 -0.02891 -0.01036 -0.14942 -0.15979 2.97616 R2 2.07159 -0.00205 0.00669 -0.01166 -0.00497 2.06661 R3 2.07629 -0.00150 0.01791 -0.01119 0.00673 2.08302 R4 2.04928 0.00107 -0.04775 0.02226 -0.02549 2.02379 R5 3.17656 -0.02951 -0.00661 -0.14243 -0.14903 3.02752 R6 2.74060 0.27002 0.38671 -0.02702 0.35968 3.10028 R7 2.16727 -0.01989 -0.06401 -0.07172 -0.13573 2.03154 R8 2.87086 -0.00071 -0.04490 -0.00878 -0.05368 2.81718 R9 2.05206 0.00125 -0.04076 0.02203 -0.01873 2.03333 R10 2.08058 -0.00167 0.01284 -0.00825 0.00458 2.08516 R11 2.06821 -0.00044 0.01158 -0.00434 0.00724 2.07545 R12 2.07077 -0.00129 0.00737 -0.00685 0.00052 2.07129 R13 2.07154 -0.00079 -0.00019 -0.00059 -0.00078 2.07075 A1 1.88817 0.00140 0.04434 0.00487 0.04108 1.92924 A2 1.88572 0.00752 0.11166 0.09878 0.21183 2.09754 A3 1.99284 -0.01207 -0.13133 -0.13070 -0.25399 1.73885 A4 1.87728 -0.00140 -0.06362 -0.01624 -0.09053 1.78675 A5 1.90486 0.00370 0.02614 0.02214 0.04418 1.94904 A6 1.91153 0.00134 0.01401 0.02646 0.05631 1.96784 A7 1.77386 0.02379 0.25403 0.03612 0.28288 2.05673 A8 2.10959 -0.01361 -0.12172 -0.04934 -0.15925 1.95034 A9 1.55752 0.01764 0.03713 0.16550 0.16488 1.72241 A10 2.14324 -0.01668 -0.13041 -0.08486 -0.20727 1.93596 A11 1.53838 0.01857 0.02267 0.15594 0.13529 1.67367 A12 2.18992 -0.01329 0.02967 -0.12321 -0.07933 2.11059 A13 2.01597 -0.00906 -0.02405 -0.04088 -0.06328 1.95269 A14 1.88828 -0.00219 -0.07819 -0.10365 -0.17388 1.71440 A15 1.82402 0.00802 0.06249 0.08843 0.15348 1.97751 A16 1.91925 0.00598 0.08606 0.08506 0.16315 2.08240 A17 1.92891 -0.00100 -0.02678 0.00269 -0.02471 1.90419 A18 1.88110 -0.00147 -0.02497 -0.03573 -0.05451 1.82659 A19 1.93851 -0.00140 0.00907 -0.00304 0.00601 1.94452 A20 1.98671 -0.00422 0.01033 -0.01893 -0.00860 1.97811 A21 1.95049 -0.00061 0.00427 0.00996 0.01422 1.96472 A22 1.85046 0.00309 -0.00821 0.01179 0.00356 1.85403 A23 1.86338 0.00141 -0.01188 -0.00603 -0.01793 1.84545 A24 1.86693 0.00233 -0.00587 0.00721 0.00134 1.86828 D1 2.87801 0.00981 0.02297 0.12851 0.15981 3.03782 D2 -0.95957 -0.00226 -0.00180 -0.01240 -0.01334 -0.97291 D3 1.34305 -0.01231 0.00197 -0.06416 -0.07553 1.26752 D4 -1.37767 0.01286 0.02639 0.16393 0.20669 -1.17098 D5 1.06793 0.00079 0.00163 0.02302 0.03354 1.10146 D6 -2.91264 -0.00926 0.00540 -0.02874 -0.02865 -2.94129 D7 0.75355 0.01206 0.04370 0.18334 0.23148 0.98503 D8 -3.08404 -0.00001 0.01894 0.04242 0.05834 -3.02570 D9 -0.78141 -0.01006 0.02271 -0.00934 -0.00385 -0.78527 D10 -2.85659 -0.01084 -0.04078 -0.13105 -0.18471 -3.04130 D11 -0.69743 -0.01116 -0.00699 -0.13029 -0.14059 -0.83803 D12 1.30353 -0.00993 -0.03805 -0.17366 -0.22318 1.08036 D13 0.99877 -0.00059 -0.02557 -0.00679 -0.03594 0.96284 D14 -3.12526 -0.00091 0.00822 -0.00603 0.00818 -3.11708 D15 -1.12429 0.00032 -0.02284 -0.04939 -0.07440 -1.19869 D16 -1.30603 0.01015 -0.01065 0.06892 0.06374 -1.24229 D17 0.85313 0.00983 0.02313 0.06968 0.10786 0.96098 D18 2.85410 0.01106 -0.00792 0.02631 0.02527 2.87937 D19 -3.11893 -0.00266 -0.03483 -0.06249 -0.09998 3.06428 D20 -1.03200 -0.00260 -0.03177 -0.06257 -0.09700 -1.12899 D21 1.08536 -0.00309 -0.02871 -0.05943 -0.09080 0.99456 D22 1.02144 0.00217 0.01719 0.03762 0.05795 1.07939 D23 3.10838 0.00222 0.02024 0.03754 0.06093 -3.11388 D24 -1.05745 0.00173 0.02331 0.04068 0.06712 -0.99033 D25 -1.05323 0.00085 0.01025 0.02669 0.03647 -1.01677 D26 1.03370 0.00090 0.01330 0.02662 0.03945 1.07315 D27 -3.13213 0.00041 0.01637 0.02975 0.04564 -3.08649 Item Value Threshold Converged? Maximum Force 0.270019 0.000450 NO RMS Force 0.035087 0.000300 NO Maximum Displacement 0.414539 0.001800 NO RMS Displacement 0.163711 0.001200 NO Predicted change in Energy=-4.086869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037732 -0.031129 -0.089694 2 6 0 0.060573 0.042377 1.480433 3 6 0 1.520695 0.037262 2.139775 4 6 0 1.458122 -0.027844 3.627824 5 1 0 2.460939 -0.109873 4.068105 6 1 0 0.995523 0.855941 4.082042 7 1 0 0.903202 -0.901562 3.987616 8 1 0 1.933612 -0.792433 1.593087 9 1 0 2.137231 0.902495 1.841791 10 17 0 -0.853392 1.260689 2.090310 11 1 0 -0.165805 -0.984176 1.705523 12 1 0 -1.080642 -0.126171 -0.404777 13 1 0 0.319962 0.808937 -0.707253 14 1 0 0.511196 -0.934513 -0.261447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574918 0.000000 3 C 2.721011 1.602096 0.000000 4 C 4.007185 2.563077 1.490787 0.000000 5 H 4.851479 3.532843 2.150387 1.098279 0.000000 6 H 4.388382 2.881734 2.172198 1.096078 1.755117 7 H 4.274046 2.808382 2.162685 1.095796 1.749227 8 H 2.701395 2.053746 1.075994 2.225050 2.621007 9 H 3.054955 2.276596 1.103422 2.125238 2.467012 10 Cl 2.662051 1.640600 2.671237 3.060615 4.095717 11 H 2.036543 1.075046 2.018958 2.692017 3.639503 12 H 1.093605 2.210158 3.642583 4.766222 5.705238 13 H 1.102287 2.332566 3.184778 4.559442 5.313383 14 H 1.070945 2.047320 2.780162 4.104284 4.819393 6 7 8 9 10 6 H 0.000000 7 H 1.762457 0.000000 8 H 3.129225 2.609104 0.000000 9 H 2.514834 3.063007 1.725136 0.000000 10 Cl 2.747600 3.370567 3.497132 3.022233 0.000000 11 H 3.222198 2.521418 2.111152 2.980280 2.379129 12 H 5.040492 4.881597 3.677104 4.057084 2.863648 13 H 4.836935 5.030683 3.234164 3.131907 3.067116 14 H 4.722944 4.267234 2.341527 3.231439 3.494535 11 12 13 14 11 H 0.000000 12 H 2.454886 0.000000 13 H 3.045113 1.711026 0.000000 14 H 2.080809 1.791064 1.809678 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659823 1.190785 -0.000608 2 6 0 0.370651 0.331357 0.281853 3 6 0 -1.020274 0.848058 -0.322348 4 6 0 -2.168835 0.016068 0.137051 5 1 0 -3.125538 0.422580 -0.217470 6 1 0 -2.125004 -1.019419 -0.219647 7 1 0 -2.249201 -0.023558 1.229177 8 1 0 -0.953625 1.874441 -0.006344 9 1 0 -1.026665 0.895206 -1.424743 10 17 0 0.608344 -1.253888 -0.067528 11 1 0 0.179187 0.652316 1.289846 12 1 0 2.515840 0.790759 0.550015 13 1 0 2.056483 1.274372 -1.025649 14 1 0 1.338480 2.131786 0.397111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9130472 3.1493315 2.0674302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.6809150973 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.659823 1.190785 -0.000608 2 C 2 1.9255 1.100 0.370651 0.331357 0.281853 3 C 3 1.9255 1.100 -1.020274 0.848058 -0.322348 4 C 4 1.9255 1.100 -2.168835 0.016068 0.137051 5 H 5 1.4430 1.100 -3.125538 0.422580 -0.217470 6 H 6 1.4430 1.100 -2.125004 -1.019419 -0.219647 7 H 7 1.4430 1.100 -2.249201 -0.023558 1.229177 8 H 8 1.4430 1.100 -0.953625 1.874441 -0.006344 9 H 9 1.4430 1.100 -1.026665 0.895206 -1.424743 10 Cl 10 1.9735 1.100 0.608344 -1.253888 -0.067528 11 H 11 1.4430 1.100 0.179187 0.652316 1.289846 12 H 12 1.4430 1.100 2.515840 0.790759 0.550015 13 H 13 1.4430 1.100 2.056483 1.274372 -1.025649 14 H 14 1.4430 1.100 1.338480 2.131786 0.397111 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.86D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996348 0.001606 -0.003292 0.085301 Ang= 9.80 deg. 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= 3709632. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 745 417. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 746 418. Error on total polarization charges = 0.01461 SCF Done: E(RB3LYP) = -618.100889981 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0026 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002733237 0.013172780 0.015277350 2 6 0.074462726 -0.041195211 -0.046554376 3 6 -0.017044564 0.024168379 -0.039804530 4 6 0.007218331 -0.012145410 0.022148232 5 1 -0.001581974 0.000568255 -0.002640064 6 1 0.000891417 -0.001323592 -0.005140214 7 1 -0.001162578 0.000381003 -0.001193204 8 1 0.014953913 -0.014642131 0.009241787 9 1 -0.007997530 -0.000135364 -0.001724750 10 17 -0.057378396 0.056148809 0.034631225 11 1 -0.028818497 -0.004272351 0.017232748 12 1 0.000041945 -0.007948482 0.005927181 13 1 0.008483428 -0.002553986 0.012434977 14 1 0.005198541 -0.010222698 -0.019836361 ------------------------------------------------------------------- Cartesian Forces: Max 0.074462726 RMS 0.023528680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086535652 RMS 0.014426363 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.46D-02 DEPred=-4.09D-02 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-01 DXNew= 1.4492D+00 2.8727D+00 Trust test= 1.83D+00 RLast= 9.58D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.03378 0.03786 Eigenvalues --- 0.04434 0.04716 0.05040 0.05300 0.05808 Eigenvalues --- 0.06254 0.08321 0.09255 0.12313 0.15875 Eigenvalues --- 0.15991 0.16000 0.16008 0.16033 0.16714 Eigenvalues --- 0.18834 0.21655 0.22770 0.28427 0.28534 Eigenvalues --- 0.29344 0.34561 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34824 0.35501 Eigenvalues --- 0.87061 RFO step: Lambda=-3.59295749D-02 EMin= 2.36578833D-03 Quartic linear search produced a step of 0.04786. Iteration 1 RMS(Cart)= 0.08621899 RMS(Int)= 0.00498818 Iteration 2 RMS(Cart)= 0.00486018 RMS(Int)= 0.00072923 Iteration 3 RMS(Cart)= 0.00001940 RMS(Int)= 0.00072897 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97616 -0.01444 -0.00765 -0.05515 -0.06280 2.91336 R2 2.06661 -0.00106 -0.00024 -0.00240 -0.00264 2.06397 R3 2.08302 -0.00616 0.00032 -0.01460 -0.01427 2.06875 R4 2.02379 0.01447 -0.00122 0.03383 0.03261 2.05641 R5 3.02752 -0.01216 -0.00713 -0.04606 -0.05319 2.97433 R6 3.10028 0.08654 0.01721 0.08886 0.10607 3.20636 R7 2.03154 0.01376 -0.00650 0.02516 0.01866 2.05020 R8 2.81718 0.01347 -0.00257 0.03568 0.03312 2.85030 R9 2.03333 0.01233 -0.00090 0.02913 0.02824 2.06157 R10 2.08516 -0.00411 0.00022 -0.00936 -0.00914 2.07602 R11 2.07545 -0.00255 0.00035 -0.00535 -0.00500 2.07045 R12 2.07129 -0.00357 0.00002 -0.00880 -0.00878 2.06251 R13 2.07075 -0.00011 -0.00004 -0.00003 -0.00006 2.07069 A1 1.92924 -0.00581 0.00197 -0.02553 -0.02446 1.90479 A2 2.09754 -0.01971 0.01014 -0.08604 -0.07536 2.02218 A3 1.73885 0.02687 -0.01216 0.12074 0.11002 1.84887 A4 1.78675 0.01363 -0.00433 0.05816 0.05238 1.83912 A5 1.94904 -0.00883 0.00211 -0.03615 -0.03417 1.91487 A6 1.96784 -0.00817 0.00269 -0.03966 -0.03444 1.93340 A7 2.05673 -0.03314 0.01354 -0.08207 -0.06876 1.98797 A8 1.95034 0.00812 -0.00762 -0.00533 -0.01302 1.93732 A9 1.72241 0.00861 0.00789 0.08456 0.09399 1.81639 A10 1.93596 0.01591 -0.00992 0.03113 0.01956 1.95552 A11 1.67367 0.01262 0.00647 0.11751 0.12421 1.79788 A12 2.11059 -0.01710 -0.00380 -0.14684 -0.15055 1.96004 A13 1.95269 0.00454 -0.00303 0.01879 0.01614 1.96883 A14 1.71440 0.01214 -0.00832 0.08079 0.07409 1.78849 A15 1.97751 -0.00943 0.00735 -0.04114 -0.03360 1.94391 A16 2.08240 -0.01634 0.00781 -0.10190 -0.09493 1.98747 A17 1.90419 0.00565 -0.00118 0.02579 0.02444 1.92863 A18 1.82659 0.00232 -0.00261 0.01441 0.01225 1.83884 A19 1.94452 -0.00108 0.00029 -0.00201 -0.00179 1.94273 A20 1.97811 -0.00531 -0.00041 -0.02992 -0.03043 1.94768 A21 1.96472 -0.00014 0.00068 0.00277 0.00341 1.96812 A22 1.85403 0.00299 0.00017 0.01193 0.01198 1.86601 A23 1.84545 0.00179 -0.00086 0.01235 0.01147 1.85693 A24 1.86828 0.00248 0.00006 0.00840 0.00840 1.87668 D1 3.03782 0.00425 0.00765 0.07007 0.07693 3.11476 D2 -0.97291 0.00420 -0.00064 0.03146 0.03114 -0.94177 D3 1.26752 -0.00660 -0.00361 -0.09299 -0.09715 1.17037 D4 -1.17098 0.00322 0.00989 0.06361 0.07408 -1.09690 D5 1.10146 0.00318 0.00161 0.02500 0.02829 1.12976 D6 -2.94129 -0.00762 -0.00137 -0.09944 -0.10000 -3.04129 D7 0.98503 0.00279 0.01108 0.05927 0.06921 1.05425 D8 -3.02570 0.00274 0.00279 0.02066 0.02342 -3.00228 D9 -0.78527 -0.00806 -0.00018 -0.10379 -0.10487 -0.89014 D10 -3.04130 0.00092 -0.00884 -0.02432 -0.03355 -3.07485 D11 -0.83803 -0.00883 -0.00673 -0.08659 -0.09242 -0.93045 D12 1.08036 -0.00292 -0.01068 -0.04178 -0.05252 1.02784 D13 0.96284 0.00429 -0.00172 0.03015 0.02826 0.99110 D14 -3.11708 -0.00546 0.00039 -0.03212 -0.03062 3.13549 D15 -1.19869 0.00045 -0.00356 0.01269 0.00929 -1.18940 D16 -1.24229 0.01042 0.00305 0.12102 0.12302 -1.11927 D17 0.96098 0.00067 0.00516 0.05875 0.06414 1.02512 D18 2.87937 0.00658 0.00121 0.10356 0.10405 2.98342 D19 3.06428 0.00496 -0.00478 0.02787 0.02244 3.08672 D20 -1.12899 0.00434 -0.00464 0.02097 0.01573 -1.11326 D21 0.99456 0.00352 -0.00435 0.01164 0.00670 1.00125 D22 1.07939 -0.00365 0.00277 -0.02506 -0.02164 1.05775 D23 -3.11388 -0.00427 0.00292 -0.03195 -0.02835 3.14095 D24 -0.99033 -0.00509 0.00321 -0.04128 -0.03738 -1.02771 D25 -1.01677 0.00025 0.00175 0.00743 0.00909 -1.00767 D26 1.07315 -0.00037 0.00189 0.00053 0.00238 1.07553 D27 -3.08649 -0.00119 0.00218 -0.00879 -0.00665 -3.09314 Item Value Threshold Converged? Maximum Force 0.086536 0.000450 NO RMS Force 0.014426 0.000300 NO Maximum Displacement 0.318354 0.001800 NO RMS Displacement 0.085992 0.001200 NO Predicted change in Energy=-2.166369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013351 -0.035856 -0.054027 2 6 0 0.035349 0.000039 1.487084 3 6 0 1.483178 0.030016 2.103689 4 6 0 1.478053 -0.027932 3.610878 5 1 0 2.497252 -0.061610 4.011517 6 1 0 0.995048 0.849294 4.044941 7 1 0 0.963592 -0.913982 3.999388 8 1 0 1.958699 -0.830217 1.630384 9 1 0 2.049269 0.904234 1.754162 10 17 0 -0.935449 1.259009 2.079907 11 1 0 -0.334271 -0.977315 1.779002 12 1 0 -1.022773 -0.082716 -0.396322 13 1 0 0.446507 0.833995 -0.558185 14 1 0 0.535676 -0.946958 -0.339086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541686 0.000000 3 C 2.611603 1.573947 0.000000 4 C 3.946763 2.567621 1.508311 0.000000 5 H 4.764354 3.526688 2.162533 1.095633 0.000000 6 H 4.306826 2.860924 2.162855 1.091434 1.757122 7 H 4.254907 2.829972 2.180545 1.095762 1.754650 8 H 2.693070 2.099794 1.090935 2.190215 2.559413 9 H 2.880673 2.223685 1.098583 2.154673 2.495835 10 Cl 2.670313 1.696730 2.713069 3.134498 4.154345 11 H 2.089780 1.084921 2.103154 2.746200 3.720236 12 H 1.092207 2.161872 3.541547 4.723853 5.640928 13 H 1.094733 2.246700 2.967599 4.380422 5.088206 14 H 1.088204 2.117079 2.796317 4.163520 4.853799 6 7 8 9 10 6 H 0.000000 7 H 1.764145 0.000000 8 H 3.095071 2.570882 0.000000 9 H 2.522313 3.086364 1.741219 0.000000 10 Cl 2.784967 3.465928 3.597642 3.023329 0.000000 11 H 3.199698 2.572659 2.302485 3.036792 2.335188 12 H 4.966393 4.894785 3.681775 3.877640 2.817723 13 H 4.635720 4.908592 3.137859 2.814380 3.008317 14 H 4.759961 4.359650 2.432577 3.177981 3.589154 11 12 13 14 11 H 0.000000 12 H 2.450791 0.000000 13 H 3.058251 1.739351 0.000000 14 H 2.289984 1.782962 1.796593 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498639 1.316720 -0.013871 2 6 0 0.334384 0.362675 0.319454 3 6 0 -1.044616 0.797821 -0.302089 4 6 0 -2.182824 -0.100108 0.114094 5 1 0 -3.138223 0.256422 -0.286543 6 1 0 -2.045268 -1.118987 -0.252229 7 1 0 -2.304409 -0.154105 1.201750 8 1 0 -1.144936 1.827326 0.044604 9 1 0 -0.987254 0.863879 -1.397182 10 17 0 0.731112 -1.240285 -0.070445 11 1 0 0.176876 0.500562 1.383988 12 1 0 2.406711 0.958240 0.475835 13 1 0 1.755893 1.403942 -1.074367 14 1 0 1.218205 2.284913 0.396187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7709373 3.1608240 2.0508471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.3975224118 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.498639 1.316720 -0.013871 2 C 2 1.9255 1.100 0.334384 0.362675 0.319454 3 C 3 1.9255 1.100 -1.044616 0.797821 -0.302089 4 C 4 1.9255 1.100 -2.182824 -0.100108 0.114094 5 H 5 1.4430 1.100 -3.138223 0.256422 -0.286543 6 H 6 1.4430 1.100 -2.045268 -1.118987 -0.252229 7 H 7 1.4430 1.100 -2.304409 -0.154105 1.201750 8 H 8 1.4430 1.100 -1.144936 1.827326 0.044604 9 H 9 1.4430 1.100 -0.987254 0.863879 -1.397182 10 Cl 10 1.9735 1.100 0.731112 -1.240285 -0.070445 11 H 11 1.4430 1.100 0.176876 0.500562 1.383988 12 H 12 1.4430 1.100 2.406711 0.958240 0.475835 13 H 13 1.4430 1.100 1.755893 1.403942 -1.074367 14 H 14 1.4430 1.100 1.218205 2.284913 0.396187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.49D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.003220 0.001008 -0.035726 Ang= -4.11 deg. 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= 3769923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 871 35. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 698 511. Error on total polarization charges = 0.01453 SCF Done: E(RB3LYP) = -618.127590368 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0028 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002629114 0.002344985 0.006191691 2 6 0.052983443 -0.033938144 -0.025740175 3 6 -0.014390783 0.004888000 -0.020142086 4 6 0.006390045 -0.004543873 0.011427293 5 1 -0.000819260 0.000382486 -0.001695776 6 1 -0.000186429 0.000125330 -0.000806722 7 1 -0.000723869 0.000639442 -0.002353115 8 1 0.005071596 -0.003597574 0.005683985 9 1 -0.004986535 0.000384286 0.000214881 10 17 -0.034363638 0.037902258 0.020291202 11 1 -0.012276905 0.000977683 0.007897656 12 1 0.000247724 -0.004382581 -0.000106765 13 1 0.004682593 -0.001054015 0.006227404 14 1 0.001001129 -0.000128282 -0.007089473 ------------------------------------------------------------------- Cartesian Forces: Max 0.052983443 RMS 0.014625156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054873572 RMS 0.008052737 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.67D-02 DEPred=-2.17D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 2.4372D+00 1.3820D+00 Trust test= 1.23D+00 RLast= 4.61D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.03329 0.04280 Eigenvalues --- 0.04619 0.04998 0.05185 0.05335 0.05490 Eigenvalues --- 0.05974 0.08413 0.09018 0.12261 0.15361 Eigenvalues --- 0.15939 0.16000 0.16006 0.16070 0.16790 Eigenvalues --- 0.17783 0.21685 0.23578 0.25125 0.28426 Eigenvalues --- 0.28934 0.34546 0.34773 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34825 0.35747 Eigenvalues --- 0.68992 RFO step: Lambda=-4.80732683D-03 EMin= 2.36636185D-03 Quartic linear search produced a step of 0.93551. Iteration 1 RMS(Cart)= 0.09070290 RMS(Int)= 0.00570775 Iteration 2 RMS(Cart)= 0.00552638 RMS(Int)= 0.00122129 Iteration 3 RMS(Cart)= 0.00002118 RMS(Int)= 0.00122119 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91336 -0.00519 -0.05875 -0.00835 -0.06710 2.84627 R2 2.06397 -0.00001 -0.00247 0.00205 -0.00042 2.06355 R3 2.06875 -0.00185 -0.01335 0.00366 -0.00969 2.05905 R4 2.05641 0.00245 0.03051 -0.01947 0.01104 2.06745 R5 2.97433 -0.01191 -0.04976 -0.05686 -0.10663 2.86770 R6 3.20636 0.05487 0.09923 0.05420 0.15343 3.35978 R7 2.05020 0.00543 0.01746 -0.00931 0.00815 2.05836 R8 2.85030 0.00668 0.03098 0.00471 0.03569 2.88598 R9 2.06157 0.00258 0.02641 -0.01361 0.01280 2.07437 R10 2.07602 -0.00233 -0.00855 -0.00332 -0.01187 2.06415 R11 2.07045 -0.00139 -0.00468 -0.00140 -0.00607 2.06437 R12 2.06251 -0.00014 -0.00821 0.00692 -0.00129 2.06122 R13 2.07069 -0.00101 -0.00006 -0.00516 -0.00522 2.06547 A1 1.90479 0.00165 -0.02288 0.06268 0.03895 1.94374 A2 2.02218 -0.01091 -0.07050 -0.02529 -0.09425 1.92794 A3 1.84887 0.01027 0.10292 -0.03263 0.07059 1.91946 A4 1.83912 0.00545 0.04900 0.01207 0.06142 1.90055 A5 1.91487 -0.00449 -0.03197 -0.00190 -0.03592 1.87895 A6 1.93340 -0.00225 -0.03222 -0.01205 -0.04160 1.89180 A7 1.98797 -0.01198 -0.06433 0.02300 -0.04369 1.94428 A8 1.93732 0.00332 -0.01218 -0.00752 -0.02107 1.91625 A9 1.81639 0.00517 0.08792 0.02051 0.10899 1.92538 A10 1.95552 0.00480 0.01830 -0.02589 -0.01070 1.94482 A11 1.79788 0.00561 0.11620 -0.00273 0.11309 1.91097 A12 1.96004 -0.00725 -0.14084 -0.00350 -0.14174 1.81830 A13 1.96883 0.00651 0.01510 0.03796 0.05367 2.02250 A14 1.78849 0.00405 0.06931 -0.00639 0.06598 1.85446 A15 1.94391 -0.00607 -0.03143 -0.02173 -0.05262 1.89129 A16 1.98747 -0.00813 -0.08881 0.00001 -0.09082 1.89665 A17 1.92863 0.00093 0.02286 -0.01914 0.00372 1.93235 A18 1.83884 0.00227 0.01146 0.00789 0.01948 1.85831 A19 1.94273 -0.00099 -0.00167 -0.00400 -0.00577 1.93696 A20 1.94768 -0.00045 -0.02846 0.02174 -0.00694 1.94075 A21 1.96812 -0.00260 0.00319 -0.03108 -0.02809 1.94003 A22 1.86601 0.00097 0.01121 0.00356 0.01467 1.88068 A23 1.85693 0.00213 0.01073 0.01005 0.02070 1.87762 A24 1.87668 0.00129 0.00786 0.00096 0.00852 1.88520 D1 3.11476 0.00142 0.07197 -0.02805 0.04395 -3.12448 D2 -0.94177 0.00094 0.02914 -0.05096 -0.01985 -0.96162 D3 1.17037 -0.00287 -0.09089 -0.04679 -0.13777 1.03260 D4 -1.09690 0.00248 0.06931 0.01738 0.08670 -1.01020 D5 1.12976 0.00201 0.02647 -0.00554 0.02290 1.15266 D6 -3.04129 -0.00180 -0.09355 -0.00136 -0.09502 -3.13631 D7 1.05425 0.00025 0.06475 -0.03988 0.02299 1.07724 D8 -3.00228 -0.00022 0.02191 -0.06280 -0.04081 -3.04309 D9 -0.89014 -0.00403 -0.09811 -0.05863 -0.15873 -1.04887 D10 -3.07485 0.00039 -0.03138 0.03031 -0.00226 -3.07711 D11 -0.93045 -0.00336 -0.08646 0.04651 -0.03828 -0.96873 D12 1.02784 -0.00110 -0.04913 0.04361 -0.00552 1.02232 D13 0.99110 0.00176 0.02644 0.04362 0.06838 1.05948 D14 3.13549 -0.00199 -0.02864 0.05982 0.03236 -3.11534 D15 -1.18940 0.00028 0.00869 0.05691 0.06512 -1.12428 D16 -1.11927 0.00453 0.11508 0.06271 0.17661 -0.94266 D17 1.02512 0.00078 0.06000 0.07891 0.14058 1.16571 D18 2.98342 0.00305 0.09734 0.07600 0.17334 -3.12642 D19 3.08672 0.00209 0.02099 -0.00719 0.01238 3.09910 D20 -1.11326 0.00235 0.01471 0.00919 0.02243 -1.09083 D21 1.00125 0.00183 0.00626 0.00404 0.00894 1.01019 D22 1.05775 -0.00212 -0.02024 -0.02554 -0.04417 1.01358 D23 3.14095 -0.00186 -0.02652 -0.00916 -0.03412 3.10683 D24 -1.02771 -0.00237 -0.03497 -0.01431 -0.04762 -1.07533 D25 -1.00767 -0.00028 0.00851 -0.02215 -0.01384 -1.02151 D26 1.07553 -0.00002 0.00222 -0.00577 -0.00379 1.07173 D27 -3.09314 -0.00054 -0.00622 -0.01093 -0.01729 -3.11043 Item Value Threshold Converged? Maximum Force 0.054874 0.000450 NO RMS Force 0.008053 0.000300 NO Maximum Displacement 0.305313 0.001800 NO RMS Displacement 0.091399 0.001200 NO Predicted change in Energy=-1.051267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050914 -0.058504 -0.018241 2 6 0 0.016801 -0.038287 1.487417 3 6 0 1.415729 0.024780 2.072138 4 6 0 1.505029 -0.038548 3.595404 5 1 0 2.545919 -0.030386 3.926857 6 1 0 1.002697 0.813253 4.055665 7 1 0 1.043255 -0.951506 3.980001 8 1 0 1.963000 -0.829129 1.652251 9 1 0 1.906798 0.923944 1.693360 10 17 0 -0.983709 1.319976 2.048759 11 1 0 -0.495836 -0.921648 1.865980 12 1 0 -0.956490 -0.086492 -0.438696 13 1 0 0.567985 0.821606 -0.399398 14 1 0 0.581388 -0.949059 -0.368164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506180 0.000000 3 C 2.497868 1.517523 0.000000 4 C 3.895290 2.580394 1.527195 0.000000 5 H 4.667937 3.513882 2.172637 1.092419 0.000000 6 H 4.273472 2.879758 2.174089 1.090753 1.763477 7 H 4.215227 2.846147 2.175273 1.092997 1.763316 8 H 2.653390 2.107199 1.097711 2.147230 2.480245 9 H 2.709075 2.130819 1.092299 2.169235 2.511519 10 Cl 2.691308 1.777921 2.726790 3.229786 4.220071 11 H 2.143418 1.089235 2.142967 2.788232 3.780719 12 H 1.091984 2.158594 3.456023 4.726028 5.597148 13 H 1.089604 2.145528 2.731683 4.192417 4.832659 14 H 1.094046 2.142766 2.756730 4.170374 4.811501 6 7 8 9 10 6 H 0.000000 7 H 1.766846 0.000000 8 H 3.065289 2.505858 0.000000 9 H 2.531824 3.080868 1.754455 0.000000 10 Cl 2.868841 3.605262 3.668646 2.939079 0.000000 11 H 3.170205 2.615106 2.469840 3.034577 2.301370 12 H 4.984700 4.926674 3.667014 3.710130 2.857678 13 H 4.476230 4.748573 2.979976 2.486470 2.941021 14 H 4.780534 4.372627 2.450574 3.084597 3.666001 11 12 13 14 11 H 0.000000 12 H 2.494236 0.000000 13 H 3.050014 1.774884 0.000000 14 H 2.480435 1.764671 1.770991 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313249 1.445190 -0.021561 2 6 0 0.284048 0.413051 0.357929 3 6 0 -1.057371 0.704874 -0.288841 4 6 0 -2.201149 -0.230573 0.097208 5 1 0 -3.135259 0.076646 -0.378644 6 1 0 -1.992783 -1.256122 -0.210325 7 1 0 -2.364874 -0.228402 1.177871 8 1 0 -1.324914 1.727644 0.006679 9 1 0 -0.920634 0.721290 -1.372423 10 17 0 0.872235 -1.209299 -0.069877 11 1 0 0.165597 0.377177 1.440111 12 1 0 2.282733 1.225183 0.430241 13 1 0 1.429791 1.486825 -1.104114 14 1 0 0.999687 2.432588 0.330094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6792547 3.1376154 2.0277154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.2850539306 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.313249 1.445190 -0.021561 2 C 2 1.9255 1.100 0.284048 0.413051 0.357929 3 C 3 1.9255 1.100 -1.057371 0.704874 -0.288841 4 C 4 1.9255 1.100 -2.201149 -0.230573 0.097208 5 H 5 1.4430 1.100 -3.135259 0.076646 -0.378644 6 H 6 1.4430 1.100 -1.992783 -1.256122 -0.210325 7 H 7 1.4430 1.100 -2.364874 -0.228402 1.177871 8 H 8 1.4430 1.100 -1.324914 1.727644 0.006679 9 H 9 1.4430 1.100 -0.920634 0.721290 -1.372423 10 Cl 10 1.9735 1.100 0.872235 -1.209299 -0.069877 11 H 11 1.4430 1.100 0.165597 0.377177 1.440111 12 H 12 1.4430 1.100 2.282733 1.225183 0.430241 13 H 13 1.4430 1.100 1.429791 1.486825 -1.104114 14 H 14 1.4430 1.100 0.999687 2.432588 0.330094 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.29D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999120 0.003780 0.002217 -0.041705 Ang= 4.81 deg. 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= 3663075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 759 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 827 219. Error on total polarization charges = 0.01453 SCF Done: E(RB3LYP) = -618.138818443 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0029 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004063683 -0.001964945 -0.008423276 2 6 0.011716340 -0.020613984 -0.002106820 3 6 0.005693428 -0.002142196 0.003457901 4 6 -0.000655699 0.000762760 0.000445114 5 1 -0.000114770 0.000074873 -0.000928708 6 1 -0.000140259 0.000186755 0.000784454 7 1 -0.000389504 -0.000181310 -0.000043624 8 1 -0.000701400 0.001381851 -0.000375775 9 1 0.001372583 0.001355772 0.000526831 10 17 -0.013485846 0.019816495 0.007665205 11 1 -0.000656307 -0.001153778 -0.000023300 12 1 0.000794784 0.000654406 -0.000272086 13 1 0.000257919 0.001178074 -0.001662846 14 1 0.000372415 0.000645226 0.000956931 ------------------------------------------------------------------- Cartesian Forces: Max 0.020613984 RMS 0.005686928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025147989 RMS 0.003589329 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.12D-02 DEPred=-1.05D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 2.4372D+00 1.6317D+00 Trust test= 1.07D+00 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.03134 0.04434 Eigenvalues --- 0.04752 0.04876 0.05397 0.05434 0.05469 Eigenvalues --- 0.05612 0.08792 0.09215 0.12714 0.15633 Eigenvalues --- 0.15930 0.16003 0.16029 0.16117 0.16663 Eigenvalues --- 0.17231 0.22022 0.23707 0.26045 0.28412 Eigenvalues --- 0.28999 0.34549 0.34792 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34879 0.35802 Eigenvalues --- 0.60800 RFO step: Lambda=-1.81699650D-03 EMin= 2.36664227D-03 Quartic linear search produced a step of 0.08680. Iteration 1 RMS(Cart)= 0.03710633 RMS(Int)= 0.00054090 Iteration 2 RMS(Cart)= 0.00071891 RMS(Int)= 0.00016838 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84627 0.00933 -0.00582 0.02291 0.01709 2.86335 R2 2.06355 -0.00065 -0.00004 -0.00236 -0.00240 2.06115 R3 2.05905 0.00166 -0.00084 0.00427 0.00343 2.06248 R4 2.06745 -0.00065 0.00096 -0.00027 0.00069 2.06814 R5 2.86770 0.00622 -0.00925 0.01323 0.00398 2.87168 R6 3.35978 0.02515 0.01332 0.04135 0.05467 3.41445 R7 2.05836 0.00124 0.00071 -0.00046 0.00025 2.05860 R8 2.88598 0.00015 0.00310 0.00032 0.00342 2.88940 R9 2.07437 -0.00128 0.00111 -0.00221 -0.00110 2.07327 R10 2.06415 0.00155 -0.00103 0.00442 0.00338 2.06753 R11 2.06437 -0.00039 -0.00053 -0.00119 -0.00172 2.06265 R12 2.06122 0.00054 -0.00011 0.00100 0.00089 2.06212 R13 2.06547 0.00030 -0.00045 0.00105 0.00060 2.06606 A1 1.94374 0.00076 0.00338 0.00513 0.00845 1.95219 A2 1.92794 0.00158 -0.00818 0.01241 0.00432 1.93225 A3 1.91946 -0.00146 0.00613 -0.00988 -0.00380 1.91566 A4 1.90055 -0.00122 0.00533 -0.00847 -0.00306 1.89748 A5 1.87895 0.00052 -0.00312 0.00383 0.00053 1.87949 A6 1.89180 -0.00023 -0.00361 -0.00349 -0.00702 1.88478 A7 1.94428 0.00497 -0.00379 0.02840 0.02408 1.96835 A8 1.91625 -0.00150 -0.00183 -0.01081 -0.01258 1.90367 A9 1.92538 -0.00191 0.00946 -0.00366 0.00505 1.93044 A10 1.94482 -0.00207 -0.00093 -0.01243 -0.01328 1.93153 A11 1.91097 -0.00110 0.00982 0.00532 0.01454 1.92551 A12 1.81830 0.00125 -0.01230 -0.00951 -0.02150 1.79680 A13 2.02250 -0.00148 0.00466 -0.00726 -0.00256 2.01994 A14 1.85446 -0.00015 0.00573 -0.00284 0.00305 1.85751 A15 1.89129 0.00148 -0.00457 0.01335 0.00881 1.90010 A16 1.89665 0.00110 -0.00788 0.00628 -0.00175 1.89491 A17 1.93235 -0.00053 0.00032 -0.00560 -0.00527 1.92708 A18 1.85831 -0.00034 0.00169 -0.00373 -0.00208 1.85624 A19 1.93696 -0.00135 -0.00050 -0.00913 -0.00964 1.92732 A20 1.94075 0.00115 -0.00060 0.00625 0.00565 1.94640 A21 1.94003 -0.00021 -0.00244 0.00048 -0.00199 1.93804 A22 1.88068 0.00013 0.00127 0.00110 0.00239 1.88307 A23 1.87762 0.00065 0.00180 0.00213 0.00390 1.88152 A24 1.88520 -0.00034 0.00074 -0.00074 -0.00002 1.88518 D1 -3.12448 0.00026 0.00381 -0.01764 -0.01368 -3.13815 D2 -0.96162 0.00000 -0.00172 -0.02148 -0.02310 -0.98471 D3 1.03260 -0.00041 -0.01196 -0.04114 -0.05315 0.97945 D4 -1.01020 0.00030 0.00753 -0.01645 -0.00884 -1.01904 D5 1.15266 0.00005 0.00199 -0.02029 -0.01826 1.13440 D6 -3.13631 -0.00036 -0.00825 -0.03995 -0.04831 3.09856 D7 1.07724 0.00008 0.00200 -0.01923 -0.01723 1.06000 D8 -3.04309 -0.00017 -0.00354 -0.02308 -0.02665 -3.06974 D9 -1.04887 -0.00059 -0.01378 -0.04274 -0.05670 -1.10557 D10 -3.07711 -0.00013 -0.00020 0.04982 0.04938 -3.02773 D11 -0.96873 0.00023 -0.00332 0.05118 0.04779 -0.92095 D12 1.02232 0.00046 -0.00048 0.05172 0.05108 1.07340 D13 1.05948 -0.00029 0.00594 0.05228 0.05808 1.11756 D14 -3.11534 0.00007 0.00281 0.05364 0.05649 -3.05884 D15 -1.12428 0.00030 0.00565 0.05418 0.05978 -1.06450 D16 -0.94266 0.00002 0.01533 0.06777 0.08322 -0.85944 D17 1.16571 0.00038 0.01220 0.06914 0.08163 1.24734 D18 -3.12642 0.00061 0.01505 0.06967 0.08493 -3.04150 D19 3.09910 -0.00037 0.00107 -0.01648 -0.01548 3.08362 D20 -1.09083 -0.00035 0.00195 -0.01704 -0.01518 -1.10602 D21 1.01019 -0.00016 0.00078 -0.01342 -0.01273 0.99746 D22 1.01358 -0.00001 -0.00383 -0.01270 -0.01642 0.99716 D23 3.10683 0.00001 -0.00296 -0.01326 -0.01613 3.09070 D24 -1.07533 0.00020 -0.00413 -0.00964 -0.01368 -1.08900 D25 -1.02151 0.00004 -0.00120 -0.00872 -0.00993 -1.03144 D26 1.07173 0.00006 -0.00033 -0.00928 -0.00963 1.06210 D27 -3.11043 0.00026 -0.00150 -0.00566 -0.00718 -3.11761 Item Value Threshold Converged? Maximum Force 0.025148 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.107917 0.001800 NO RMS Displacement 0.037038 0.001200 NO Predicted change in Energy=-1.015651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039508 -0.078407 -0.030260 2 6 0 0.029699 -0.028856 1.484119 3 6 0 1.425872 0.046146 2.079385 4 6 0 1.504468 -0.057198 3.602865 5 1 0 2.545215 -0.052630 3.931822 6 1 0 0.996026 0.777907 4.087489 7 1 0 1.045819 -0.984086 3.957626 8 1 0 1.994248 -0.784664 1.643042 9 1 0 1.908957 0.964968 1.733799 10 17 0 -0.969463 1.377083 2.022374 11 1 0 -0.510224 -0.882500 1.892155 12 1 0 -0.969524 -0.128496 -0.441363 13 1 0 0.542275 0.798514 -0.441876 14 1 0 0.580606 -0.967780 -0.367843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515221 0.000000 3 C 2.527473 1.519627 0.000000 4 C 3.917416 2.581633 1.529003 0.000000 5 H 4.687997 3.509934 2.166612 1.091507 0.000000 6 H 4.313241 2.891745 2.180074 1.091226 1.764656 7 H 4.211431 2.839578 2.175685 1.093314 1.765351 8 H 2.668286 2.110914 1.097129 2.147090 2.465350 9 H 2.774053 2.140476 1.094091 2.168373 2.504323 10 Cl 2.711048 1.806850 2.740853 3.267330 4.247709 11 H 2.155099 1.089366 2.155436 2.768869 3.766249 12 H 1.090716 2.171602 3.481751 4.741466 5.611051 13 H 1.091418 2.157947 2.775529 4.244760 4.885228 14 H 1.094410 2.148218 2.780548 4.177224 4.815008 6 7 8 9 10 6 H 0.000000 7 H 1.767474 0.000000 8 H 3.068126 2.509299 0.000000 9 H 2.531460 3.080458 1.754060 0.000000 10 Cl 2.913221 3.658098 3.687903 2.922056 0.000000 11 H 3.137711 2.588003 2.518732 3.048057 2.309453 12 H 5.019507 4.913730 3.682289 3.769966 2.887346 13 H 4.552083 4.773556 2.993588 2.574702 2.948326 14 H 4.803122 4.350445 2.464868 3.149116 3.689748 11 12 13 14 11 H 0.000000 12 H 2.494952 0.000000 13 H 3.062885 1.773382 0.000000 14 H 2.510931 1.764287 1.768260 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307193 1.469573 -0.007561 2 6 0 0.266567 0.429150 0.353702 3 6 0 -1.072788 0.678116 -0.319655 4 6 0 -2.215782 -0.239056 0.116476 5 1 0 -3.146143 0.051718 -0.374713 6 1 0 -2.013091 -1.280428 -0.138934 7 1 0 -2.375577 -0.180772 1.196477 8 1 0 -1.348612 1.714447 -0.088073 9 1 0 -0.937799 0.630280 -1.404332 10 17 0 0.898453 -1.209761 -0.069851 11 1 0 0.141737 0.370877 1.434323 12 1 0 2.262784 1.274620 0.480805 13 1 0 1.465113 1.498879 -1.087096 14 1 0 0.966738 2.459618 0.311242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6308406 3.0793045 1.9994197 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.8105435359 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.307193 1.469573 -0.007561 2 C 2 1.9255 1.100 0.266567 0.429150 0.353702 3 C 3 1.9255 1.100 -1.072788 0.678116 -0.319655 4 C 4 1.9255 1.100 -2.215782 -0.239056 0.116476 5 H 5 1.4430 1.100 -3.146143 0.051718 -0.374713 6 H 6 1.4430 1.100 -2.013091 -1.280428 -0.138934 7 H 7 1.4430 1.100 -2.375577 -0.180772 1.196477 8 H 8 1.4430 1.100 -1.348612 1.714447 -0.088073 9 H 9 1.4430 1.100 -0.937799 0.630280 -1.404332 10 Cl 10 1.9735 1.100 0.898453 -1.209761 -0.069851 11 H 11 1.4430 1.100 0.141737 0.370877 1.434323 12 H 12 1.4430 1.100 2.262784 1.274620 0.480805 13 H 13 1.4430 1.100 1.465113 1.498879 -1.087096 14 H 14 1.4430 1.100 0.966738 2.459618 0.311242 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.52D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999976 0.004314 0.001232 -0.005199 Ang= 0.79 deg. 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= 3616812. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 667 510. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 755 387. Error on total polarization charges = 0.01460 SCF Done: E(RB3LYP) = -618.140225893 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0030 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000208411 -0.001174513 -0.003701424 2 6 0.005693727 -0.012284771 -0.002937740 3 6 0.004070727 -0.001289163 0.001963940 4 6 -0.001344713 0.000530491 -0.000689926 5 1 0.000158324 0.000045814 -0.000046554 6 1 -0.000077637 0.000092115 0.000222652 7 1 -0.000010805 0.000012373 0.000033318 8 1 -0.000826604 0.000761583 -0.000480934 9 1 0.000092793 0.000190995 0.000036539 10 17 -0.008280200 0.013232758 0.004727237 11 1 0.000935250 -0.001539342 -0.000547332 12 1 -0.000092933 0.000619036 0.000677478 13 1 -0.000153515 0.000436761 -0.000449761 14 1 0.000043998 0.000365862 0.001192504 ------------------------------------------------------------------- Cartesian Forces: Max 0.013232758 RMS 0.003470154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016284777 RMS 0.002156084 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.41D-03 DEPred=-1.02D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.7442D+00 7.0850D-01 Trust test= 1.39D+00 RLast= 2.36D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00283 0.03121 0.03957 Eigenvalues --- 0.04699 0.04968 0.05380 0.05382 0.05509 Eigenvalues --- 0.05615 0.08843 0.09573 0.12652 0.15610 Eigenvalues --- 0.15743 0.15945 0.16003 0.16278 0.16800 Eigenvalues --- 0.17212 0.19681 0.22743 0.26741 0.28651 Eigenvalues --- 0.29938 0.33356 0.34717 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34977 0.35689 Eigenvalues --- 0.36332 RFO step: Lambda=-5.67240403D-04 EMin= 2.36633625D-03 Quartic linear search produced a step of 0.91850. Iteration 1 RMS(Cart)= 0.02170872 RMS(Int)= 0.00031819 Iteration 2 RMS(Cart)= 0.00036526 RMS(Int)= 0.00019147 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86335 0.00227 0.01569 -0.01314 0.00255 2.86590 R2 2.06115 -0.00020 -0.00220 -0.00035 -0.00255 2.05861 R3 2.06248 0.00045 0.00315 -0.00111 0.00203 2.06451 R4 2.06814 -0.00064 0.00063 -0.00073 -0.00010 2.06804 R5 2.87168 0.00232 0.00365 -0.00670 -0.00305 2.86863 R6 3.41445 0.01628 0.05021 0.03218 0.08239 3.49684 R7 2.05860 0.00054 0.00023 -0.00113 -0.00090 2.05770 R8 2.88940 -0.00059 0.00314 -0.00264 0.00050 2.88989 R9 2.07327 -0.00081 -0.00101 -0.00069 -0.00170 2.07157 R10 2.06753 0.00019 0.00311 -0.00213 0.00098 2.06851 R11 2.06265 0.00014 -0.00158 0.00113 -0.00045 2.06220 R12 2.06212 0.00020 0.00082 -0.00034 0.00048 2.06260 R13 2.06606 0.00001 0.00055 -0.00056 -0.00001 2.06606 A1 1.95219 -0.00085 0.00777 -0.01363 -0.00589 1.94630 A2 1.93225 0.00077 0.00396 0.00178 0.00574 1.93799 A3 1.91566 -0.00134 -0.00349 -0.00597 -0.00947 1.90619 A4 1.89748 -0.00008 -0.00281 0.00326 0.00042 1.89790 A5 1.87949 0.00115 0.00049 0.00895 0.00942 1.88891 A6 1.88478 0.00042 -0.00644 0.00655 0.00012 1.88490 A7 1.96835 0.00185 0.02211 -0.00015 0.02148 1.98983 A8 1.90367 -0.00036 -0.01155 -0.00277 -0.01407 1.88960 A9 1.93044 -0.00090 0.00464 0.00188 0.00553 1.93597 A10 1.93153 -0.00110 -0.01220 -0.00783 -0.01971 1.91182 A11 1.92551 -0.00075 0.01335 0.00019 0.01281 1.93832 A12 1.79680 0.00115 -0.01975 0.00936 -0.01024 1.78656 A13 2.01994 -0.00181 -0.00235 -0.01197 -0.01432 2.00562 A14 1.85751 -0.00009 0.00280 0.00040 0.00323 1.86075 A15 1.90010 0.00073 0.00810 -0.00428 0.00375 1.90386 A16 1.89491 0.00130 -0.00160 0.01202 0.01044 1.90534 A17 1.92708 0.00027 -0.00484 0.00278 -0.00209 1.92498 A18 1.85624 -0.00031 -0.00191 0.00223 0.00028 1.85652 A19 1.92732 -0.00018 -0.00885 0.00257 -0.00629 1.92103 A20 1.94640 0.00023 0.00519 -0.00369 0.00150 1.94790 A21 1.93804 0.00003 -0.00183 0.00141 -0.00043 1.93761 A22 1.88307 -0.00003 0.00219 -0.00004 0.00216 1.88523 A23 1.88152 0.00005 0.00358 -0.00044 0.00312 1.88465 A24 1.88518 -0.00011 -0.00002 0.00021 0.00019 1.88537 D1 -3.13815 0.00009 -0.01256 0.01334 0.00090 -3.13726 D2 -0.98471 -0.00031 -0.02121 0.00114 -0.02011 -1.00482 D3 0.97945 0.00039 -0.04881 0.01178 -0.03710 0.94235 D4 -1.01904 -0.00007 -0.00812 0.00938 0.00139 -1.01766 D5 1.13440 -0.00046 -0.01677 -0.00282 -0.01962 1.11478 D6 3.09856 0.00024 -0.04437 0.00782 -0.03662 3.06195 D7 1.06000 0.00008 -0.01583 0.01480 -0.00092 1.05908 D8 -3.06974 -0.00031 -0.02448 0.00260 -0.02193 -3.09167 D9 -1.10557 0.00039 -0.05208 0.01324 -0.03892 -1.14449 D10 -3.02773 -0.00018 0.04535 -0.04090 0.00421 -3.02352 D11 -0.92095 0.00027 0.04389 -0.03280 0.01084 -0.91010 D12 1.07340 0.00022 0.04692 -0.03205 0.01463 1.08803 D13 1.11756 -0.00023 0.05335 -0.03141 0.02194 1.13950 D14 -3.05884 0.00022 0.05189 -0.02331 0.02857 -3.03028 D15 -1.06450 0.00017 0.05491 -0.02257 0.03236 -1.03214 D16 -0.85944 -0.00058 0.07644 -0.03841 0.03827 -0.82117 D17 1.24734 -0.00012 0.07498 -0.03031 0.04490 1.29224 D18 -3.04150 -0.00018 0.07800 -0.02956 0.04869 -2.99281 D19 3.08362 -0.00005 -0.01422 0.00944 -0.00480 3.07883 D20 -1.10602 -0.00006 -0.01395 0.00868 -0.00530 -1.11132 D21 0.99746 -0.00002 -0.01169 0.00740 -0.00433 0.99313 D22 0.99716 0.00029 -0.01509 0.00787 -0.00719 0.98997 D23 3.09070 0.00028 -0.01481 0.00711 -0.00769 3.08301 D24 -1.08900 0.00032 -0.01256 0.00583 -0.00672 -1.09573 D25 -1.03144 -0.00024 -0.00912 -0.00334 -0.01244 -1.04389 D26 1.06210 -0.00025 -0.00885 -0.00411 -0.01295 1.04916 D27 -3.11761 -0.00021 -0.00659 -0.00538 -0.01197 -3.12958 Item Value Threshold Converged? Maximum Force 0.016285 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.079006 0.001800 NO RMS Displacement 0.021681 0.001200 NO Predicted change in Energy=-6.800372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032571 -0.087477 -0.035944 2 6 0 0.050095 -0.038816 1.479745 3 6 0 1.442143 0.048627 2.078852 4 6 0 1.495777 -0.064331 3.602997 5 1 0 2.532744 -0.055726 3.942834 6 1 0 0.975355 0.764639 4.086011 7 1 0 1.036715 -0.996340 3.943507 8 1 0 2.025474 -0.767425 1.636698 9 1 0 1.915350 0.979367 1.750261 10 17 0 -0.950965 1.418891 2.024837 11 1 0 -0.505824 -0.874442 1.902077 12 1 0 -0.984422 -0.145333 -0.422080 13 1 0 0.520396 0.792198 -0.462257 14 1 0 0.578073 -0.973832 -0.374205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516571 0.000000 3 C 2.545147 1.518016 0.000000 4 C 3.922167 2.568822 1.529266 0.000000 5 H 4.699207 3.497233 2.162113 1.091268 0.000000 6 H 4.313404 2.879977 2.181571 1.091482 1.766058 7 H 4.203613 2.821417 2.175608 1.093310 1.767162 8 H 2.689186 2.111309 1.096228 2.154357 2.466192 9 H 2.805982 2.142207 1.094611 2.167482 2.501993 10 Cl 2.735563 1.850448 2.758170 3.267580 4.241396 11 H 2.159886 1.088890 2.162841 2.748784 3.750718 12 H 1.089368 2.167605 3.490057 4.728551 5.606333 13 H 1.092494 2.164056 2.803524 4.267470 4.916640 14 H 1.094358 2.142463 2.794553 4.181807 4.827058 6 7 8 9 10 6 H 0.000000 7 H 1.767801 0.000000 8 H 3.073940 2.520202 0.000000 9 H 2.526941 3.079894 1.753940 0.000000 10 Cl 2.896065 3.669538 3.713464 2.912788 0.000000 11 H 3.106453 2.561586 2.547420 3.053152 2.339358 12 H 4.999166 4.885444 3.699329 3.793770 2.904363 13 H 4.571049 4.782908 3.017166 2.622244 2.956904 14 H 4.803503 4.342061 2.486223 3.180668 3.717322 11 12 13 14 11 H 0.000000 12 H 2.482410 0.000000 13 H 3.069346 1.773430 0.000000 14 H 2.523127 1.769207 1.769164 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309092 1.483544 -0.002626 2 6 0 0.251156 0.457744 0.355831 3 6 0 -1.080949 0.675741 -0.338680 4 6 0 -2.208978 -0.245499 0.127714 5 1 0 -3.140939 0.020056 -0.374078 6 1 0 -1.991708 -1.291629 -0.095310 7 1 0 -2.368445 -0.155459 1.205577 8 1 0 -1.365829 1.717417 -0.150342 9 1 0 -0.939622 0.585285 -1.420354 10 17 0 0.903378 -1.220943 -0.069345 11 1 0 0.123460 0.391726 1.435190 12 1 0 2.247788 1.286591 0.513884 13 1 0 1.496207 1.494308 -1.078923 14 1 0 0.959734 2.478561 0.289793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452872 3.0723317 1.9846806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.6544752544 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.309092 1.483544 -0.002626 2 C 2 1.9255 1.100 0.251156 0.457744 0.355831 3 C 3 1.9255 1.100 -1.080949 0.675741 -0.338680 4 C 4 1.9255 1.100 -2.208978 -0.245499 0.127714 5 H 5 1.4430 1.100 -3.140939 0.020056 -0.374078 6 H 6 1.4430 1.100 -1.991708 -1.291629 -0.095310 7 H 7 1.4430 1.100 -2.368445 -0.155459 1.205577 8 H 8 1.4430 1.100 -1.365829 1.717417 -0.150342 9 H 9 1.4430 1.100 -0.939622 0.585285 -1.420354 10 Cl 10 1.9735 1.100 0.903378 -1.220943 -0.069345 11 H 11 1.4430 1.100 0.123460 0.391726 1.435190 12 H 12 1.4430 1.100 2.247788 1.286591 0.513884 13 H 13 1.4430 1.100 1.496207 1.494308 -1.078923 14 H 14 1.4430 1.100 0.959734 2.478561 0.289793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.55D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003421 0.000783 -0.001512 Ang= 0.44 deg. 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= 3702963. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 895 254. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 863 248. Error on total polarization charges = 0.01461 SCF Done: E(RB3LYP) = -618.141022658 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001322821 -0.000146211 -0.000747054 2 6 0.000019250 -0.001690831 -0.002086935 3 6 0.001492199 0.000179329 0.002001156 4 6 0.000211370 -0.000015497 -0.001035395 5 1 0.000126532 -0.000084332 0.000726550 6 1 0.000139198 -0.000090747 -0.000241853 7 1 0.000233091 0.000013111 0.000096963 8 1 -0.000614624 -0.000108135 -0.000124184 9 1 -0.000213869 -0.000427869 -0.000307587 10 17 -0.002556667 0.003490261 0.001195086 11 1 0.000953386 -0.001010334 -0.000240418 12 1 -0.000415155 0.000073302 -0.000039662 13 1 -0.000298994 -0.000272795 0.000287845 14 1 -0.000398538 0.000090747 0.000515488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490261 RMS 0.000992191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004485212 RMS 0.000685433 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -7.97D-04 DEPred=-6.80D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.7442D+00 4.6044D-01 Trust test= 1.17D+00 RLast= 1.53D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00275 0.03248 0.04005 Eigenvalues --- 0.04714 0.05026 0.05383 0.05400 0.05545 Eigenvalues --- 0.05660 0.08742 0.09911 0.12531 0.15235 Eigenvalues --- 0.15855 0.16001 0.16027 0.16303 0.16826 Eigenvalues --- 0.17384 0.18349 0.22581 0.26580 0.28603 Eigenvalues --- 0.29682 0.30366 0.34732 0.34800 0.34813 Eigenvalues --- 0.34813 0.34814 0.34820 0.34935 0.35340 Eigenvalues --- 0.35841 RFO step: Lambda=-1.03142843D-04 EMin= 2.36750890D-03 Quartic linear search produced a step of 0.19653. Iteration 1 RMS(Cart)= 0.00594132 RMS(Int)= 0.00002870 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00001923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86590 -0.00001 0.00050 -0.00076 -0.00026 2.86565 R2 2.05861 0.00040 -0.00050 0.00119 0.00069 2.05930 R3 2.06451 -0.00046 0.00040 -0.00156 -0.00116 2.06335 R4 2.06804 -0.00043 -0.00002 -0.00093 -0.00095 2.06709 R5 2.86863 0.00167 -0.00060 0.00539 0.00479 2.87342 R6 3.49684 0.00449 0.01619 0.00642 0.02262 3.51946 R7 2.05770 0.00019 -0.00018 0.00008 -0.00010 2.05761 R8 2.88989 -0.00041 0.00010 -0.00110 -0.00100 2.88889 R9 2.07157 -0.00020 -0.00033 -0.00023 -0.00056 2.07101 R10 2.06851 -0.00036 0.00019 -0.00106 -0.00086 2.06765 R11 2.06220 0.00035 -0.00009 0.00097 0.00088 2.06308 R12 2.06260 -0.00024 0.00010 -0.00093 -0.00083 2.06177 R13 2.06606 -0.00008 -0.00000 -0.00019 -0.00020 2.06586 A1 1.94630 -0.00010 -0.00116 0.00009 -0.00107 1.94523 A2 1.93799 -0.00002 0.00113 0.00034 0.00148 1.93947 A3 1.90619 -0.00051 -0.00186 -0.00280 -0.00466 1.90153 A4 1.89790 0.00005 0.00008 0.00050 0.00059 1.89849 A5 1.88891 0.00021 0.00185 -0.00077 0.00107 1.88998 A6 1.88490 0.00038 0.00002 0.00270 0.00273 1.88763 A7 1.98983 -0.00026 0.00422 -0.00054 0.00363 1.99346 A8 1.88960 -0.00004 -0.00277 0.00070 -0.00204 1.88756 A9 1.93597 0.00006 0.00109 -0.00143 -0.00044 1.93553 A10 1.91182 0.00051 -0.00387 0.00515 0.00131 1.91313 A11 1.93832 -0.00046 0.00252 -0.00496 -0.00251 1.93581 A12 1.78656 0.00029 -0.00201 0.00163 -0.00037 1.78619 A13 2.00562 0.00097 -0.00281 0.00634 0.00352 2.00914 A14 1.86075 -0.00071 0.00064 -0.00814 -0.00750 1.85325 A15 1.90386 -0.00044 0.00074 -0.00031 0.00039 1.90425 A16 1.90534 -0.00004 0.00205 -0.00255 -0.00049 1.90485 A17 1.92498 -0.00004 -0.00041 0.00404 0.00362 1.92860 A18 1.85652 0.00018 0.00006 -0.00026 -0.00021 1.85631 A19 1.92103 0.00095 -0.00124 0.00680 0.00556 1.92659 A20 1.94790 -0.00040 0.00030 -0.00341 -0.00311 1.94478 A21 1.93761 0.00009 -0.00008 0.00054 0.00045 1.93807 A22 1.88523 -0.00028 0.00043 -0.00149 -0.00106 1.88417 A23 1.88465 -0.00049 0.00061 -0.00266 -0.00205 1.88259 A24 1.88537 0.00010 0.00004 0.00005 0.00009 1.88546 D1 -3.13726 -0.00039 0.00018 0.00939 0.00958 -3.12767 D2 -1.00482 0.00005 -0.00395 0.01615 0.01220 -0.99262 D3 0.94235 0.00040 -0.00729 0.01774 0.01045 0.95280 D4 -1.01766 -0.00041 0.00027 0.01034 0.01062 -1.00703 D5 1.11478 0.00004 -0.00386 0.01710 0.01324 1.12802 D6 3.06195 0.00039 -0.00720 0.01869 0.01149 3.07344 D7 1.05908 -0.00026 -0.00018 0.01211 0.01194 1.07102 D8 -3.09167 0.00018 -0.00431 0.01887 0.01455 -3.07711 D9 -1.14449 0.00053 -0.00765 0.02046 0.01280 -1.13169 D10 -3.02352 0.00023 0.00083 -0.00353 -0.00272 -3.02624 D11 -0.91010 0.00029 0.00213 -0.00867 -0.00656 -0.91667 D12 1.08803 -0.00008 0.00288 -0.01332 -0.01046 1.07757 D13 1.13950 0.00009 0.00431 -0.00788 -0.00357 1.13593 D14 -3.03028 0.00014 0.00561 -0.01302 -0.00740 -3.03768 D15 -1.03214 -0.00022 0.00636 -0.01767 -0.01131 -1.04345 D16 -0.82117 -0.00029 0.00752 -0.01004 -0.00250 -0.82367 D17 1.29224 -0.00024 0.00882 -0.01518 -0.00634 1.28590 D18 -2.99281 -0.00060 0.00957 -0.01983 -0.01024 -3.00305 D19 3.07883 -0.00010 -0.00094 -0.00207 -0.00302 3.07580 D20 -1.11132 -0.00008 -0.00104 -0.00162 -0.00268 -1.11399 D21 0.99313 -0.00017 -0.00085 -0.00351 -0.00437 0.98876 D22 0.98997 0.00019 -0.00141 0.00607 0.00466 0.99463 D23 3.08301 0.00021 -0.00151 0.00652 0.00501 3.08802 D24 -1.09573 0.00012 -0.00132 0.00464 0.00332 -1.09241 D25 -1.04389 0.00002 -0.00245 0.00556 0.00312 -1.04076 D26 1.04916 0.00004 -0.00254 0.00601 0.00347 1.05263 D27 -3.12958 -0.00005 -0.00235 0.00413 0.00178 -3.12780 Item Value Threshold Converged? Maximum Force 0.004485 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.027164 0.001800 NO RMS Displacement 0.005944 0.001200 NO Predicted change in Energy=-7.749994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032455 -0.085789 -0.038689 2 6 0 0.051293 -0.041236 1.476975 3 6 0 1.443748 0.049616 2.081035 4 6 0 1.498716 -0.063299 3.604605 5 1 0 2.534544 -0.055402 3.949395 6 1 0 0.978047 0.766554 4.084835 7 1 0 1.038694 -0.994364 3.946067 8 1 0 2.022521 -0.769296 1.638913 9 1 0 1.918684 0.977413 1.748170 10 17 0 -0.965339 1.419039 2.027106 11 1 0 -0.500622 -0.880558 1.897091 12 1 0 -0.985887 -0.136448 -0.423313 13 1 0 0.525677 0.790462 -0.464262 14 1 0 0.570950 -0.976693 -0.374592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516435 0.000000 3 C 2.550159 1.520551 0.000000 4 C 3.927342 2.573389 1.528736 0.000000 5 H 4.708097 3.504225 2.166017 1.091733 0.000000 6 H 4.315562 2.883111 2.178552 1.091042 1.765400 7 H 4.209074 2.824859 2.175386 1.093206 1.766134 8 H 2.691076 2.107613 1.095931 2.153310 2.471869 9 H 2.807334 2.144375 1.094154 2.169287 2.508263 10 Cl 2.743649 1.862415 2.771630 3.279847 4.256566 11 H 2.159415 1.088839 2.163247 2.753338 3.755671 12 H 1.089735 2.167003 3.494211 4.733152 5.614319 13 H 1.091878 2.164524 2.805396 4.269823 4.922540 14 H 1.093855 2.138556 2.800928 4.186771 4.837494 6 7 8 9 10 6 H 0.000000 7 H 1.767418 0.000000 8 H 3.071204 2.518239 0.000000 9 H 2.527700 3.081078 1.753200 0.000000 10 Cl 2.904606 3.677373 3.723817 2.930944 0.000000 11 H 3.112180 2.565297 2.538757 3.054060 2.349684 12 H 4.999585 4.891465 3.701863 3.793753 2.902502 13 H 4.571596 4.785373 3.016079 2.621121 2.970716 14 H 4.805323 4.345940 2.490839 3.184500 3.723959 11 12 13 14 11 H 0.000000 12 H 2.484645 0.000000 13 H 3.069461 1.773602 0.000000 14 H 2.513574 1.769782 1.770008 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298428 1.496109 -0.004279 2 6 0 0.246610 0.464557 0.355101 3 6 0 -1.091105 0.670206 -0.337938 4 6 0 -2.212168 -0.259636 0.126438 5 1 0 -3.149731 -0.002580 -0.370331 6 1 0 -1.985481 -1.302198 -0.101711 7 1 0 -2.370147 -0.175921 1.204925 8 1 0 -1.380764 1.708629 -0.140855 9 1 0 -0.949986 0.589688 -1.419961 10 17 0 0.917780 -1.220243 -0.068654 11 1 0 0.119200 0.399571 1.434505 12 1 0 2.241086 1.298438 0.505472 13 1 0 1.478542 1.515779 -1.081019 14 1 0 0.944433 2.485311 0.300163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5226297 3.0544274 1.9724938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1102509124 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.298428 1.496109 -0.004279 2 C 2 1.9255 1.100 0.246610 0.464557 0.355101 3 C 3 1.9255 1.100 -1.091105 0.670206 -0.337938 4 C 4 1.9255 1.100 -2.212168 -0.259636 0.126438 5 H 5 1.4430 1.100 -3.149731 -0.002580 -0.370331 6 H 6 1.4430 1.100 -1.985481 -1.302198 -0.101711 7 H 7 1.4430 1.100 -2.370147 -0.175921 1.204925 8 H 8 1.4430 1.100 -1.380764 1.708629 -0.140855 9 H 9 1.4430 1.100 -0.949986 0.589688 -1.419961 10 Cl 10 1.9735 1.100 0.917780 -1.220243 -0.068654 11 H 11 1.4430 1.100 0.119200 0.399571 1.434505 12 H 12 1.4430 1.100 2.241086 1.298438 0.505472 13 H 13 1.4430 1.100 1.478542 1.515779 -1.081019 14 H 14 1.4430 1.100 0.944433 2.485311 0.300163 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.58D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000151 -0.000143 -0.003722 Ang= -0.43 deg. 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= 3729675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 811 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 937 536. Error on total polarization charges = 0.01463 SCF Done: E(RB3LYP) = -618.141115811 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000915465 -0.000071222 0.000149934 2 6 -0.000330622 0.000154433 -0.000479638 3 6 0.000355098 -0.000183521 0.000670442 4 6 -0.000157343 0.000152300 -0.000790518 5 1 -0.000020663 0.000001986 0.000094084 6 1 -0.000033317 0.000076688 0.000107632 7 1 0.000093505 -0.000019698 0.000044894 8 1 -0.000186262 -0.000207928 -0.000238248 9 1 -0.000153563 -0.000146379 -0.000139284 10 17 -0.000605101 0.000930075 0.000446462 11 1 0.000506241 -0.000552530 -0.000072826 12 1 -0.000099120 -0.000028080 0.000009643 13 1 -0.000096817 -0.000063915 0.000132380 14 1 -0.000187501 -0.000042210 0.000065043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930075 RMS 0.000339093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191847 RMS 0.000235092 Search for a local minimum. Step number 10 out of a maximum of 74 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 7 8 9 10 DE= -9.32D-05 DEPred=-7.75D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 2.7442D+00 1.5420D-01 Trust test= 1.20D+00 RLast= 5.14D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00241 0.00272 0.03253 0.04135 Eigenvalues --- 0.04705 0.05064 0.05398 0.05403 0.05523 Eigenvalues --- 0.05644 0.08380 0.09961 0.12263 0.14577 Eigenvalues --- 0.15806 0.15987 0.16005 0.16182 0.16711 Eigenvalues --- 0.17098 0.17533 0.22174 0.25704 0.27645 Eigenvalues --- 0.29471 0.31809 0.34688 0.34799 0.34811 Eigenvalues --- 0.34813 0.34813 0.34825 0.35062 0.35136 Eigenvalues --- 0.35846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-3.81640270D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97730 -0.97730 Iteration 1 RMS(Cart)= 0.01276849 RMS(Int)= 0.00005692 Iteration 2 RMS(Cart)= 0.00007707 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86565 -0.00036 -0.00025 -0.00028 -0.00053 2.86512 R2 2.05930 0.00009 0.00068 -0.00046 0.00021 2.05951 R3 2.06335 -0.00015 -0.00114 0.00066 -0.00047 2.06288 R4 2.06709 -0.00008 -0.00093 0.00080 -0.00013 2.06696 R5 2.87342 -0.00021 0.00468 -0.00479 -0.00011 2.87331 R6 3.51946 0.00119 0.02210 -0.01463 0.00747 3.52693 R7 2.05761 0.00014 -0.00009 0.00061 0.00052 2.05812 R8 2.88889 -0.00056 -0.00098 -0.00117 -0.00215 2.88674 R9 2.07101 0.00015 -0.00055 0.00113 0.00058 2.07159 R10 2.06765 -0.00015 -0.00084 0.00046 -0.00039 2.06727 R11 2.06308 0.00001 0.00086 -0.00087 -0.00002 2.06306 R12 2.06177 0.00012 -0.00081 0.00113 0.00032 2.06209 R13 2.06586 -0.00001 -0.00019 0.00021 0.00002 2.06588 A1 1.94523 -0.00006 -0.00105 0.00060 -0.00045 1.94478 A2 1.93947 -0.00008 0.00144 -0.00132 0.00013 1.93959 A3 1.90153 -0.00002 -0.00455 0.00418 -0.00038 1.90116 A4 1.89849 0.00006 0.00058 -0.00024 0.00033 1.89883 A5 1.88998 -0.00002 0.00105 -0.00202 -0.00098 1.88900 A6 1.88763 0.00013 0.00266 -0.00130 0.00137 1.88899 A7 1.99346 -0.00069 0.00355 -0.00605 -0.00250 1.99096 A8 1.88756 0.00035 -0.00199 0.00378 0.00179 1.88935 A9 1.93553 0.00024 -0.00043 0.00118 0.00075 1.93627 A10 1.91313 0.00019 0.00128 -0.00035 0.00093 1.91406 A11 1.93581 -0.00006 -0.00245 0.00021 -0.00225 1.93356 A12 1.78619 0.00007 -0.00036 0.00225 0.00189 1.78809 A13 2.00914 0.00005 0.00344 -0.00302 0.00041 2.00955 A14 1.85325 -0.00024 -0.00733 0.00396 -0.00337 1.84987 A15 1.90425 -0.00012 0.00038 -0.00145 -0.00108 1.90317 A16 1.90485 0.00021 -0.00048 0.00259 0.00211 1.90696 A17 1.92860 0.00005 0.00353 -0.00235 0.00118 1.92978 A18 1.85631 0.00003 -0.00020 0.00084 0.00063 1.85695 A19 1.92659 0.00010 0.00543 -0.00490 0.00054 1.92713 A20 1.94478 0.00006 -0.00304 0.00347 0.00043 1.94521 A21 1.93807 0.00005 0.00044 -0.00009 0.00035 1.93842 A22 1.88417 -0.00009 -0.00103 0.00048 -0.00054 1.88363 A23 1.88259 -0.00010 -0.00201 0.00104 -0.00097 1.88162 A24 1.88546 -0.00003 0.00009 0.00003 0.00012 1.88558 D1 -3.12767 -0.00015 0.00937 -0.00376 0.00561 -3.12206 D2 -0.99262 -0.00011 0.01192 -0.00548 0.00645 -0.98618 D3 0.95280 0.00028 0.01021 -0.00018 0.01003 0.96283 D4 -1.00703 -0.00017 0.01038 -0.00457 0.00581 -1.00122 D5 1.12802 -0.00013 0.01294 -0.00629 0.00665 1.13467 D6 3.07344 0.00026 0.01123 -0.00099 0.01024 3.08367 D7 1.07102 -0.00008 0.01167 -0.00433 0.00734 1.07836 D8 -3.07711 -0.00004 0.01422 -0.00605 0.00817 -3.06894 D9 -1.13169 0.00036 0.01251 -0.00075 0.01176 -1.11993 D10 -3.02624 0.00003 -0.00266 -0.01906 -0.02172 -3.04796 D11 -0.91667 0.00016 -0.00641 -0.01480 -0.02122 -0.93789 D12 1.07757 0.00001 -0.01023 -0.01249 -0.02272 1.05485 D13 1.13593 -0.00009 -0.00349 -0.01951 -0.02300 1.11293 D14 -3.03768 0.00004 -0.00724 -0.01526 -0.02250 -3.06018 D15 -1.04345 -0.00011 -0.01105 -0.01295 -0.02400 -1.06744 D16 -0.82367 -0.00025 -0.00244 -0.02213 -0.02457 -0.84825 D17 1.28590 -0.00012 -0.00620 -0.01788 -0.02407 1.26183 D18 -3.00305 -0.00026 -0.01001 -0.01557 -0.02557 -3.02862 D19 3.07580 -0.00001 -0.00296 0.00841 0.00545 3.08125 D20 -1.11399 -0.00001 -0.00261 0.00803 0.00540 -1.10859 D21 0.98876 0.00002 -0.00427 0.01036 0.00608 0.99485 D22 0.99463 0.00011 0.00455 0.00341 0.00797 1.00260 D23 3.08802 0.00011 0.00489 0.00303 0.00793 3.09594 D24 -1.09241 0.00014 0.00324 0.00537 0.00861 -1.08380 D25 -1.04076 -0.00008 0.00305 0.00221 0.00527 -1.03549 D26 1.05263 -0.00008 0.00339 0.00183 0.00523 1.05785 D27 -3.12780 -0.00005 0.00174 0.00417 0.00591 -3.12189 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.033839 0.001800 NO RMS Displacement 0.012776 0.001200 NO Predicted change in Energy=-1.919613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034466 -0.079048 -0.038929 2 6 0 0.050916 -0.048396 1.476828 3 6 0 1.443668 0.040792 2.080301 4 6 0 1.498159 -0.055805 3.603867 5 1 0 2.533710 -0.044711 3.949375 6 1 0 0.977785 0.779328 4.075574 7 1 0 1.038299 -0.983186 3.955457 8 1 0 2.015070 -0.787202 1.644794 9 1 0 1.923473 0.961715 1.736188 10 17 0 -0.973361 1.405351 2.043227 11 1 0 -0.495465 -0.895482 1.889235 12 1 0 -0.983655 -0.123323 -0.425243 13 1 0 0.530885 0.799310 -0.455708 14 1 0 0.569531 -0.969343 -0.381633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516156 0.000000 3 C 2.547813 1.520491 0.000000 4 C 3.925927 2.572715 1.527598 0.000000 5 H 4.706800 3.503965 2.165396 1.091725 0.000000 6 H 4.307644 2.880572 2.177980 1.091213 1.765182 7 H 4.216665 2.827076 2.174641 1.093216 1.765510 8 H 2.694291 2.105220 1.096239 2.154090 2.476161 9 H 2.793309 2.143376 1.093950 2.168978 2.506687 10 Cl 2.748551 1.866369 2.775865 3.267872 4.246837 11 H 2.159909 1.089113 2.161794 2.760355 3.760836 12 H 1.089848 2.166524 3.492361 4.732620 5.613851 13 H 1.091627 2.164179 2.799976 4.259929 4.912070 14 H 1.093786 2.137986 2.801001 4.192983 4.844643 6 7 8 9 10 6 H 0.000000 7 H 1.767638 0.000000 8 H 3.072242 2.516278 0.000000 9 H 2.529886 3.080800 1.753698 0.000000 10 Cl 2.886055 3.661763 3.727836 2.946648 0.000000 11 H 3.123385 2.574762 2.524730 3.053500 2.354980 12 H 4.991932 4.900836 3.703801 3.781598 2.903498 13 H 4.553311 4.784677 3.021910 2.601938 2.979047 14 H 4.805332 4.362371 2.495830 3.169749 3.728222 11 12 13 14 11 H 0.000000 12 H 2.488246 0.000000 13 H 3.069930 1.773700 0.000000 14 H 2.509285 1.769192 1.770626 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305355 1.492279 -0.009490 2 6 0 0.250477 0.466969 0.357528 3 6 0 -1.089387 0.682913 -0.328055 4 6 0 -2.206698 -0.257459 0.120132 5 1 0 -3.144918 0.003443 -0.373362 6 1 0 -1.976320 -1.295789 -0.123879 7 1 0 -2.366884 -0.190951 1.199502 8 1 0 -1.377678 1.717525 -0.108490 9 1 0 -0.949480 0.624646 -1.411455 10 17 0 0.908381 -1.226810 -0.068624 11 1 0 0.126427 0.405708 1.437817 12 1 0 2.251924 1.285856 0.489677 13 1 0 1.473954 1.514752 -1.087784 14 1 0 0.962008 2.482368 0.303886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5013951 3.0690544 1.9729133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.0726872170 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.305355 1.492279 -0.009490 2 C 2 1.9255 1.100 0.250477 0.466969 0.357528 3 C 3 1.9255 1.100 -1.089387 0.682913 -0.328055 4 C 4 1.9255 1.100 -2.206698 -0.257459 0.120132 5 H 5 1.4430 1.100 -3.144918 0.003443 -0.373362 6 H 6 1.4430 1.100 -1.976320 -1.295789 -0.123879 7 H 7 1.4430 1.100 -2.366884 -0.190951 1.199502 8 H 8 1.4430 1.100 -1.377678 1.717525 -0.108490 9 H 9 1.4430 1.100 -0.949480 0.624646 -1.411455 10 Cl 10 1.9735 1.100 0.908381 -1.226810 -0.068624 11 H 11 1.4430 1.100 0.126427 0.405708 1.437817 12 H 12 1.4430 1.100 2.251924 1.285856 0.489677 13 H 13 1.4430 1.100 1.473954 1.514752 -1.087784 14 H 14 1.4430 1.100 0.962008 2.482368 0.303886 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.52D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001182 -0.000455 0.002089 Ang= -0.28 deg. 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= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 852 183. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 776 372. Error on total polarization charges = 0.01462 SCF Done: E(RB3LYP) = -618.141133423 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000210790 -0.000049618 0.000254673 2 6 -0.000294633 0.000288051 -0.000101157 3 6 -0.000074210 0.000011026 0.000238255 4 6 0.000072785 -0.000029766 -0.000209424 5 1 0.000041947 -0.000018500 0.000053155 6 1 0.000047101 -0.000052704 -0.000013800 7 1 0.000004528 -0.000000209 0.000051631 8 1 -0.000075846 -0.000015878 -0.000060200 9 1 -0.000009921 0.000006907 -0.000039515 10 17 0.000012526 -0.000026484 -0.000165015 11 1 0.000180994 -0.000100413 -0.000081652 12 1 -0.000031256 -0.000023581 -0.000041823 13 1 -0.000037642 0.000012980 0.000050821 14 1 -0.000047162 -0.000001810 0.000064052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294633 RMS 0.000111240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377025 RMS 0.000102232 Search for a local minimum. Step number 11 out of a maximum of 74 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 7 8 9 10 11 DE= -1.76D-05 DEPred=-1.92D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.7442D+00 2.3226D-01 Trust test= 9.17D-01 RLast= 7.74D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00241 0.00348 0.03140 0.03838 Eigenvalues --- 0.04735 0.05032 0.05385 0.05402 0.05516 Eigenvalues --- 0.05637 0.07902 0.09963 0.11889 0.13713 Eigenvalues --- 0.15760 0.15910 0.16031 0.16143 0.16631 Eigenvalues --- 0.17311 0.17812 0.21456 0.25763 0.27516 Eigenvalues --- 0.29575 0.30761 0.34722 0.34753 0.34807 Eigenvalues --- 0.34813 0.34815 0.34840 0.34947 0.35187 Eigenvalues --- 0.35815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-7.21515269D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75299 0.42398 -0.17697 Iteration 1 RMS(Cart)= 0.00370852 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86512 -0.00033 0.00008 -0.00112 -0.00103 2.86409 R2 2.05951 0.00005 0.00007 0.00009 0.00017 2.05968 R3 2.06288 -0.00003 -0.00009 -0.00004 -0.00013 2.06275 R4 2.06696 -0.00004 -0.00014 -0.00004 -0.00017 2.06678 R5 2.87331 0.00001 0.00088 -0.00076 0.00012 2.87343 R6 3.52693 -0.00008 0.00216 -0.00305 -0.00089 3.52604 R7 2.05812 -0.00004 -0.00015 0.00004 -0.00011 2.05802 R8 2.88674 -0.00011 0.00035 -0.00103 -0.00067 2.88607 R9 2.07159 -0.00000 -0.00024 0.00027 0.00003 2.07162 R10 2.06727 0.00001 -0.00006 0.00002 -0.00004 2.06722 R11 2.06306 0.00006 0.00016 -0.00000 0.00016 2.06322 R12 2.06209 -0.00007 -0.00023 0.00012 -0.00011 2.06199 R13 2.06588 0.00002 -0.00004 0.00007 0.00003 2.06591 A1 1.94478 0.00006 -0.00008 0.00009 0.00001 1.94479 A2 1.93959 -0.00005 0.00023 -0.00022 0.00001 1.93960 A3 1.90116 -0.00007 -0.00073 0.00020 -0.00053 1.90063 A4 1.89883 0.00000 0.00002 -0.00004 -0.00001 1.89881 A5 1.88900 -0.00000 0.00043 -0.00061 -0.00018 1.88882 A6 1.88899 0.00007 0.00014 0.00058 0.00073 1.88972 A7 1.99096 -0.00028 0.00126 -0.00290 -0.00164 1.98933 A8 1.88935 -0.00005 -0.00080 0.00096 0.00016 1.88950 A9 1.93627 0.00007 -0.00026 -0.00023 -0.00049 1.93578 A10 1.91406 0.00026 0.00000 0.00138 0.00138 1.91544 A11 1.93356 0.00000 0.00011 -0.00122 -0.00111 1.93245 A12 1.78809 0.00004 -0.00053 0.00272 0.00219 1.79028 A13 2.00955 0.00038 0.00052 0.00072 0.00124 2.01079 A14 1.84987 -0.00020 -0.00049 -0.00147 -0.00197 1.84791 A15 1.90317 -0.00013 0.00034 -0.00039 -0.00005 1.90311 A16 1.90696 -0.00008 -0.00061 0.00053 -0.00008 1.90688 A17 1.92978 -0.00006 0.00035 0.00038 0.00073 1.93050 A18 1.85695 0.00006 -0.00019 0.00012 -0.00008 1.85687 A19 1.92713 0.00004 0.00085 -0.00048 0.00037 1.92749 A20 1.94521 0.00001 -0.00066 0.00066 0.00000 1.94522 A21 1.93842 0.00006 -0.00001 0.00039 0.00038 1.93880 A22 1.88363 -0.00003 -0.00005 -0.00020 -0.00025 1.88338 A23 1.88162 -0.00005 -0.00012 -0.00031 -0.00043 1.88119 A24 1.88558 -0.00003 -0.00001 -0.00010 -0.00011 1.88547 D1 -3.12206 -0.00010 0.00031 -0.00189 -0.00158 -3.12364 D2 -0.98618 0.00000 0.00057 -0.00136 -0.00080 -0.98697 D3 0.96283 0.00006 -0.00063 0.00226 0.00163 0.96446 D4 -1.00122 -0.00010 0.00044 -0.00203 -0.00159 -1.00281 D5 1.13467 0.00001 0.00070 -0.00151 -0.00080 1.13386 D6 3.08367 0.00007 -0.00050 0.00212 0.00163 3.08530 D7 1.07836 -0.00008 0.00030 -0.00132 -0.00102 1.07734 D8 -3.06894 0.00002 0.00056 -0.00079 -0.00024 -3.06917 D9 -1.11993 0.00008 -0.00064 0.00283 0.00219 -1.11774 D10 -3.04796 0.00008 0.00488 0.00181 0.00669 -3.04127 D11 -0.93789 0.00007 0.00408 0.00187 0.00595 -0.93194 D12 1.05485 -0.00002 0.00376 0.00107 0.00483 1.05968 D13 1.11293 0.00015 0.00505 0.00155 0.00660 1.11953 D14 -3.06018 0.00014 0.00425 0.00161 0.00586 -3.05432 D15 -1.06744 0.00005 0.00393 0.00082 0.00474 -1.06270 D16 -0.84825 -0.00004 0.00563 -0.00181 0.00382 -0.84443 D17 1.26183 -0.00005 0.00482 -0.00176 0.00307 1.26490 D18 -3.02862 -0.00014 0.00450 -0.00255 0.00196 -3.02666 D19 3.08125 -0.00005 -0.00188 -0.00039 -0.00227 3.07898 D20 -1.10859 -0.00005 -0.00181 -0.00053 -0.00234 -1.11093 D21 0.99485 -0.00005 -0.00228 0.00006 -0.00222 0.99263 D22 1.00260 0.00001 -0.00114 0.00064 -0.00051 1.00209 D23 3.09594 0.00001 -0.00107 0.00050 -0.00058 3.09537 D24 -1.08380 0.00001 -0.00154 0.00109 -0.00045 -1.08426 D25 -1.03549 0.00002 -0.00075 -0.00004 -0.00079 -1.03628 D26 1.05785 0.00002 -0.00068 -0.00018 -0.00086 1.05700 D27 -3.12189 0.00002 -0.00114 0.00041 -0.00073 -3.12263 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.009529 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-3.431562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035372 -0.080389 -0.037831 2 6 0 0.049229 -0.045676 1.477317 3 6 0 1.442079 0.043677 2.080699 4 6 0 1.499053 -0.057722 3.603506 5 1 0 2.535141 -0.048380 3.947713 6 1 0 0.980077 0.776237 4.078690 7 1 0 1.039332 -0.985854 3.953344 8 1 0 2.012694 -0.783038 1.641708 9 1 0 1.920999 0.965554 1.737981 10 17 0 -0.975298 1.409434 2.038185 11 1 0 -0.496093 -0.892963 1.890559 12 1 0 -0.982148 -0.126236 -0.425789 13 1 0 0.532003 0.797052 -0.456106 14 1 0 0.571042 -0.971697 -0.376644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515609 0.000000 3 C 2.546054 1.520555 0.000000 4 C 3.924565 2.573483 1.527242 0.000000 5 H 4.704725 3.504657 2.165410 1.091808 0.000000 6 H 4.309527 2.882562 2.177627 1.091157 1.765042 7 H 4.213939 2.827535 2.174613 1.093233 1.765314 8 H 2.687819 2.103787 1.096253 2.153732 2.475951 9 H 2.793403 2.143375 1.093927 2.169174 2.507618 10 Cl 2.747884 1.865898 2.776835 3.274934 4.253787 11 H 2.159032 1.089055 2.161009 2.759062 3.759466 12 H 1.089936 2.166112 3.491165 4.732469 5.612923 13 H 1.091558 2.163651 2.798427 4.259844 4.911307 14 H 1.093694 2.137048 2.797897 4.187857 4.838416 6 7 8 9 10 6 H 0.000000 7 H 1.767537 0.000000 8 H 3.071892 2.516392 0.000000 9 H 2.529841 3.081098 1.753639 0.000000 10 Cl 2.896221 3.669330 3.727227 2.945452 0.000000 11 H 3.123015 2.573178 2.523493 3.052818 2.356367 12 H 4.995510 4.899197 3.697974 3.781821 2.903360 13 H 4.556927 4.783240 3.014955 2.602253 2.977995 14 H 4.803393 4.355261 2.487508 3.169695 3.727244 11 12 13 14 11 H 0.000000 12 H 2.487888 0.000000 13 H 3.069196 1.773706 0.000000 14 H 2.507027 1.769072 1.770963 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295455 1.498459 -0.008749 2 6 0 0.247816 0.466146 0.357111 3 6 0 -1.092391 0.675431 -0.330007 4 6 0 -2.208425 -0.264554 0.120953 5 1 0 -3.147265 -0.006224 -0.372899 6 1 0 -1.977138 -1.303277 -0.120260 7 1 0 -2.368775 -0.195431 1.200151 8 1 0 -1.381939 1.710394 -0.113704 9 1 0 -0.951549 0.614227 -1.413101 10 17 0 0.917496 -1.222655 -0.068397 11 1 0 0.121865 0.406042 1.437187 12 1 0 2.242844 1.299054 0.491902 13 1 0 1.465433 1.521647 -1.086742 14 1 0 0.944356 2.485805 0.304369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5071877 3.0619957 1.9713736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.0477673252 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.295455 1.498459 -0.008749 2 C 2 1.9255 1.100 0.247816 0.466146 0.357111 3 C 3 1.9255 1.100 -1.092391 0.675431 -0.330007 4 C 4 1.9255 1.100 -2.208425 -0.264554 0.120953 5 H 5 1.4430 1.100 -3.147265 -0.006224 -0.372899 6 H 6 1.4430 1.100 -1.977138 -1.303277 -0.120260 7 H 7 1.4430 1.100 -2.368775 -0.195431 1.200151 8 H 8 1.4430 1.100 -1.381939 1.710394 -0.113704 9 H 9 1.4430 1.100 -0.951549 0.614227 -1.413101 10 Cl 10 1.9735 1.100 0.917496 -1.222655 -0.068397 11 H 11 1.4430 1.100 0.121865 0.406042 1.437187 12 H 12 1.4430 1.100 2.242844 1.299054 0.491902 13 H 13 1.4430 1.100 1.465433 1.521647 -1.086742 14 H 14 1.4430 1.100 0.944356 2.485805 0.304369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000264 0.000161 -0.002484 Ang= 0.29 deg. 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= 3702963. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1019 114. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 810 411. Error on total polarization charges = 0.01463 SCF Done: E(RB3LYP) = -618.141136331 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000021514 -0.000051696 0.000003727 2 6 -0.000062179 0.000184101 0.000058354 3 6 -0.000032316 -0.000091572 0.000019811 4 6 0.000029837 0.000022851 -0.000058286 5 1 0.000005258 0.000010501 0.000003910 6 1 -0.000011811 0.000007009 0.000029259 7 1 -0.000010550 0.000004741 0.000011517 8 1 0.000028538 0.000010133 0.000005788 9 1 0.000016203 0.000018034 0.000002730 10 17 0.000062404 -0.000114474 -0.000008782 11 1 -0.000011198 -0.000011878 0.000004114 12 1 0.000009975 -0.000001502 -0.000049287 13 1 0.000005706 0.000015579 -0.000004276 14 1 -0.000008353 -0.000001827 -0.000018578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184101 RMS 0.000044336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125658 RMS 0.000024878 Search for a local minimum. Step number 12 out of a maximum of 74 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 7 8 9 10 11 12 DE= -2.91D-06 DEPred=-3.43D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.7442D+00 5.0927D-02 Trust test= 8.47D-01 RLast= 1.70D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00243 0.00381 0.03506 0.03608 Eigenvalues --- 0.04711 0.05145 0.05401 0.05411 0.05525 Eigenvalues --- 0.05669 0.08356 0.09956 0.12328 0.14651 Eigenvalues --- 0.15666 0.15846 0.16037 0.16131 0.16783 Eigenvalues --- 0.17352 0.18022 0.21745 0.25859 0.27468 Eigenvalues --- 0.30116 0.31070 0.34716 0.34740 0.34809 Eigenvalues --- 0.34814 0.34815 0.34849 0.34992 0.35412 Eigenvalues --- 0.35844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.99661707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01975 0.05313 -0.09849 0.02561 Iteration 1 RMS(Cart)= 0.00096622 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86409 0.00007 -0.00005 0.00028 0.00023 2.86431 R2 2.05968 0.00001 0.00000 0.00004 0.00004 2.05972 R3 2.06275 0.00002 -0.00001 0.00006 0.00005 2.06280 R4 2.06678 0.00000 0.00001 -0.00001 0.00000 2.06679 R5 2.87343 0.00003 -0.00013 0.00031 0.00018 2.87361 R6 3.52604 -0.00013 -0.00005 -0.00106 -0.00111 3.52492 R7 2.05802 0.00002 0.00004 0.00002 0.00006 2.05808 R8 2.88607 -0.00002 -0.00014 0.00008 -0.00006 2.88601 R9 2.07162 0.00001 0.00006 -0.00004 0.00002 2.07163 R10 2.06722 0.00002 -0.00001 0.00008 0.00007 2.06729 R11 2.06322 0.00001 -0.00002 0.00005 0.00003 2.06324 R12 2.06199 0.00002 0.00004 0.00001 0.00005 2.06204 R13 2.06591 0.00001 0.00001 0.00002 0.00002 2.06593 A1 1.94479 0.00007 -0.00001 0.00047 0.00046 1.94525 A2 1.93960 -0.00002 -0.00003 -0.00019 -0.00022 1.93939 A3 1.90063 0.00002 0.00008 0.00008 0.00016 1.90079 A4 1.89881 -0.00003 0.00001 -0.00017 -0.00016 1.89865 A5 1.88882 -0.00004 -0.00010 -0.00010 -0.00020 1.88862 A6 1.88972 -0.00000 0.00004 -0.00010 -0.00006 1.88966 A7 1.98933 -0.00002 -0.00031 0.00001 -0.00030 1.98903 A8 1.88950 0.00004 0.00019 0.00018 0.00036 1.88987 A9 1.93578 -0.00000 0.00006 -0.00022 -0.00017 1.93561 A10 1.91544 -0.00001 0.00006 0.00018 0.00024 1.91568 A11 1.93245 0.00001 -0.00012 -0.00003 -0.00015 1.93230 A12 1.79028 -0.00002 0.00019 -0.00011 0.00008 1.79036 A13 2.01079 0.00002 -0.00004 0.00032 0.00028 2.01108 A14 1.84791 0.00001 -0.00009 0.00036 0.00027 1.84818 A15 1.90311 -0.00000 -0.00009 -0.00004 -0.00013 1.90298 A16 1.90688 -0.00001 0.00016 -0.00015 0.00001 1.90690 A17 1.93050 -0.00002 0.00001 -0.00032 -0.00031 1.93019 A18 1.85687 -0.00000 0.00005 -0.00018 -0.00013 1.85673 A19 1.92749 -0.00000 -0.00010 0.00009 -0.00001 1.92749 A20 1.94522 0.00003 0.00011 0.00005 0.00016 1.94538 A21 1.93880 0.00001 0.00002 0.00006 0.00008 1.93888 A22 1.88338 -0.00001 -0.00002 -0.00007 -0.00009 1.88329 A23 1.88119 0.00000 -0.00003 0.00004 0.00002 1.88121 A24 1.88547 -0.00002 0.00000 -0.00018 -0.00017 1.88529 D1 -3.12364 0.00000 0.00013 0.00009 0.00022 -3.12342 D2 -0.98697 0.00000 0.00014 0.00045 0.00060 -0.98638 D3 0.96446 0.00001 0.00050 0.00031 0.00081 0.96527 D4 -1.00281 0.00000 0.00012 0.00006 0.00018 -1.00262 D5 1.13386 0.00000 0.00013 0.00043 0.00056 1.13442 D6 3.08530 0.00001 0.00048 0.00029 0.00077 3.08607 D7 1.07734 -0.00000 0.00021 -0.00013 0.00008 1.07742 D8 -3.06917 -0.00000 0.00022 0.00024 0.00046 -3.06872 D9 -1.11774 -0.00000 0.00057 0.00010 0.00067 -1.11707 D10 -3.04127 -0.00001 -0.00138 -0.00004 -0.00142 -3.04269 D11 -0.93194 0.00001 -0.00126 0.00023 -0.00103 -0.93297 D12 1.05968 0.00001 -0.00129 0.00018 -0.00111 1.05857 D13 1.11953 -0.00003 -0.00145 -0.00040 -0.00186 1.11768 D14 -3.05432 -0.00002 -0.00133 -0.00014 -0.00147 -3.05580 D15 -1.06270 -0.00002 -0.00137 -0.00018 -0.00155 -1.06425 D16 -0.84443 -0.00001 -0.00165 -0.00036 -0.00201 -0.84644 D17 1.26490 0.00000 -0.00153 -0.00009 -0.00162 1.26327 D18 -3.02666 0.00000 -0.00156 -0.00014 -0.00170 -3.02837 D19 3.07898 0.00001 0.00043 -0.00020 0.00023 3.07921 D20 -1.11093 0.00001 0.00042 -0.00020 0.00022 -1.11071 D21 0.99263 0.00001 0.00051 -0.00035 0.00016 0.99279 D22 1.00209 -0.00001 0.00045 -0.00077 -0.00032 1.00178 D23 3.09537 -0.00001 0.00044 -0.00076 -0.00033 3.09504 D24 -1.08426 -0.00002 0.00053 -0.00092 -0.00038 -1.08464 D25 -1.03628 0.00001 0.00029 -0.00027 0.00002 -1.03626 D26 1.05700 0.00001 0.00028 -0.00027 0.00001 1.05701 D27 -3.12263 0.00000 0.00037 -0.00042 -0.00005 -3.12267 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-1.997867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035371 -0.079963 -0.037940 2 6 0 0.048879 -0.046009 1.477349 3 6 0 1.441864 0.042981 2.080717 4 6 0 1.499183 -0.057173 3.603561 5 1 0 2.535377 -0.047926 3.947496 6 1 0 0.980672 0.777330 4.078357 7 1 0 1.039161 -0.984801 3.954375 8 1 0 2.012332 -0.784125 1.642253 9 1 0 1.921140 0.964503 1.737425 10 17 0 -0.975794 1.407866 2.039194 11 1 0 -0.496131 -0.893883 1.889883 12 1 0 -0.981908 -0.125346 -0.426641 13 1 0 0.532361 0.797672 -0.455452 14 1 0 0.570974 -0.971127 -0.377244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515729 0.000000 3 C 2.545986 1.520651 0.000000 4 C 3.924767 2.573768 1.527209 0.000000 5 H 4.704759 3.504897 2.165386 1.091822 0.000000 6 H 4.309576 2.882944 2.177735 1.091183 1.765015 7 H 4.214844 2.828012 2.174649 1.093245 1.765345 8 H 2.688358 2.104081 1.096261 2.153720 2.475825 9 H 2.792661 2.143394 1.093965 2.168947 2.507332 10 Cl 2.747831 1.865308 2.776635 3.274002 4.253148 11 H 2.159042 1.089088 2.161008 2.760082 3.760247 12 H 1.089955 2.166562 3.491396 4.733179 5.613409 13 H 1.091585 2.163624 2.798018 4.259235 4.910505 14 H 1.093696 2.137274 2.797935 4.188519 4.838859 6 7 8 9 10 6 H 0.000000 7 H 1.767455 0.000000 8 H 3.071981 2.516593 0.000000 9 H 2.529719 3.080997 1.753588 0.000000 10 Cl 2.895430 3.667808 3.727101 2.946161 0.000000 11 H 3.124631 2.574396 2.523045 3.052875 2.355933 12 H 4.996153 4.900682 3.698619 3.781354 2.903639 13 H 4.555965 4.783370 3.015420 2.601009 2.978275 14 H 4.803887 4.356870 2.488143 3.168823 3.727100 11 12 13 14 11 H 0.000000 12 H 2.488556 0.000000 13 H 3.069161 1.773641 0.000000 14 H 2.506900 1.768961 1.770948 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296784 1.497512 -0.009084 2 6 0 0.248580 0.465758 0.357229 3 6 0 -1.091912 0.676660 -0.329052 4 6 0 -2.208326 -0.263514 0.120459 5 1 0 -3.147086 -0.003950 -0.372927 6 1 0 -1.977688 -1.302030 -0.122379 7 1 0 -2.368594 -0.196159 1.199793 8 1 0 -1.381095 1.711443 -0.111368 9 1 0 -0.951426 0.616911 -1.412312 10 17 0 0.916166 -1.223183 -0.068430 11 1 0 0.123107 0.405906 1.437408 12 1 0 2.244691 1.297504 0.490388 13 1 0 1.465670 1.520925 -1.087272 14 1 0 0.946837 2.485068 0.304668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070455 3.0630228 1.9716126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.0605232709 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.296784 1.497512 -0.009084 2 C 2 1.9255 1.100 0.248580 0.465758 0.357229 3 C 3 1.9255 1.100 -1.091912 0.676660 -0.329052 4 C 4 1.9255 1.100 -2.208326 -0.263514 0.120459 5 H 5 1.4430 1.100 -3.147086 -0.003950 -0.372927 6 H 6 1.4430 1.100 -1.977688 -1.302030 -0.122379 7 H 7 1.4430 1.100 -2.368594 -0.196159 1.199793 8 H 8 1.4430 1.100 -1.381095 1.711443 -0.111368 9 H 9 1.4430 1.100 -0.951426 0.616911 -1.412312 10 Cl 10 1.9735 1.100 0.916166 -1.223183 -0.068430 11 H 11 1.4430 1.100 0.123107 0.405906 1.437408 12 H 12 1.4430 1.100 2.244691 1.297504 0.490388 13 H 13 1.4430 1.100 1.465670 1.520925 -1.087272 14 H 14 1.4430 1.100 0.946837 2.485068 0.304668 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000054 0.000367 Ang= -0.04 deg. 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= 3689643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 550 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 730 633. Error on total polarization charges = 0.01463 SCF Done: E(RB3LYP) = -618.141136505 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001316 -0.000015475 -0.000003569 2 6 -0.000004861 0.000012807 0.000014580 3 6 -0.000005872 -0.000016483 -0.000000413 4 6 0.000001003 0.000000552 -0.000014191 5 1 -0.000000621 0.000003617 -0.000004854 6 1 -0.000003345 0.000002013 0.000005475 7 1 -0.000002586 0.000000998 0.000007181 8 1 -0.000001015 0.000008618 0.000001345 9 1 0.000004035 0.000009593 -0.000001652 10 17 0.000008797 -0.000010331 0.000000389 11 1 -0.000000132 -0.000003899 0.000001569 12 1 0.000004147 0.000000908 -0.000001217 13 1 0.000000167 0.000005485 -0.000006460 14 1 0.000001598 0.000001598 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016483 RMS 0.000006537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012219 RMS 0.000004333 Search for a local minimum. Step number 13 out of a maximum of 74 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 7 8 9 10 11 12 13 DE= -1.74D-07 DEPred=-2.00D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 5.24D-03 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00244 0.00392 0.03395 0.03583 Eigenvalues --- 0.04692 0.05167 0.05404 0.05411 0.05522 Eigenvalues --- 0.05649 0.08339 0.09944 0.12348 0.14456 Eigenvalues --- 0.15584 0.15869 0.15973 0.16331 0.16787 Eigenvalues --- 0.17218 0.17937 0.21845 0.25969 0.27557 Eigenvalues --- 0.30012 0.31675 0.34722 0.34769 0.34791 Eigenvalues --- 0.34815 0.34827 0.34880 0.34922 0.35345 Eigenvalues --- 0.35872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-5.12528269D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07134 -0.06217 -0.01143 -0.00331 0.00558 Iteration 1 RMS(Cart)= 0.00006234 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86431 0.00001 0.00001 0.00003 0.00004 2.86435 R2 2.05972 -0.00000 -0.00000 -0.00001 -0.00001 2.05971 R3 2.06280 0.00001 0.00001 0.00001 0.00002 2.06282 R4 2.06679 -0.00000 0.00000 -0.00001 -0.00001 2.06678 R5 2.87361 -0.00001 -0.00001 -0.00001 -0.00002 2.87359 R6 3.52492 -0.00001 -0.00023 0.00010 -0.00013 3.52479 R7 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R8 2.88601 -0.00001 -0.00000 -0.00002 -0.00002 2.88598 R9 2.07163 -0.00001 0.00000 -0.00003 -0.00002 2.07161 R10 2.06729 0.00001 0.00001 0.00002 0.00003 2.06732 R11 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R12 2.06204 0.00000 0.00001 0.00001 0.00001 2.06205 R13 2.06593 0.00000 0.00000 0.00001 0.00001 2.06595 A1 1.94525 0.00000 0.00004 -0.00002 0.00002 1.94528 A2 1.93939 0.00000 -0.00002 0.00004 0.00002 1.93940 A3 1.90079 -0.00000 0.00003 -0.00004 -0.00000 1.90078 A4 1.89865 -0.00000 -0.00002 -0.00003 -0.00004 1.89860 A5 1.88862 0.00000 -0.00002 0.00003 0.00001 1.88863 A6 1.88966 -0.00000 -0.00002 0.00001 -0.00001 1.88966 A7 1.98903 -0.00001 -0.00005 -0.00000 -0.00005 1.98897 A8 1.88987 0.00001 0.00003 0.00003 0.00007 1.88993 A9 1.93561 0.00000 -0.00002 0.00001 -0.00001 1.93560 A10 1.91568 -0.00000 0.00002 -0.00003 -0.00001 1.91566 A11 1.93230 0.00000 -0.00000 -0.00001 -0.00002 1.93228 A12 1.79036 -0.00000 0.00002 0.00001 0.00004 1.79040 A13 2.01108 -0.00000 0.00001 -0.00001 0.00000 2.01108 A14 1.84818 0.00000 0.00005 -0.00002 0.00003 1.84820 A15 1.90298 0.00000 -0.00001 0.00001 -0.00000 1.90298 A16 1.90690 0.00000 -0.00000 0.00002 0.00002 1.90692 A17 1.93019 -0.00000 -0.00004 0.00001 -0.00003 1.93016 A18 1.85673 -0.00000 -0.00001 -0.00001 -0.00002 1.85672 A19 1.92749 -0.00001 -0.00003 -0.00002 -0.00005 1.92744 A20 1.94538 0.00001 0.00003 -0.00000 0.00003 1.94541 A21 1.93888 0.00001 0.00001 0.00006 0.00007 1.93894 A22 1.88329 0.00000 -0.00000 -0.00001 -0.00001 1.88327 A23 1.88121 0.00000 0.00001 -0.00000 0.00001 1.88121 A24 1.88529 -0.00001 -0.00001 -0.00003 -0.00005 1.88525 D1 -3.12342 0.00000 -0.00006 -0.00001 -0.00008 -3.12350 D2 -0.98638 -0.00000 -0.00005 -0.00004 -0.00008 -0.98646 D3 0.96527 0.00000 -0.00001 0.00000 -0.00001 0.96526 D4 -1.00262 0.00000 -0.00007 -0.00003 -0.00011 -1.00273 D5 1.13442 -0.00000 -0.00006 -0.00006 -0.00011 1.13431 D6 3.08607 0.00000 -0.00002 -0.00002 -0.00004 3.08603 D7 1.07742 0.00000 -0.00009 -0.00002 -0.00011 1.07732 D8 -3.06872 -0.00000 -0.00007 -0.00004 -0.00011 -3.06883 D9 -1.11707 0.00000 -0.00003 -0.00001 -0.00004 -1.11711 D10 -3.04269 0.00000 0.00002 -0.00001 0.00002 -3.04267 D11 -0.93297 0.00000 0.00007 -0.00000 0.00007 -0.93291 D12 1.05857 0.00000 0.00008 -0.00002 0.00006 1.05863 D13 1.11768 -0.00000 0.00000 -0.00002 -0.00002 1.11765 D14 -3.05580 -0.00000 0.00004 -0.00001 0.00003 -3.05577 D15 -1.06425 -0.00000 0.00005 -0.00003 0.00002 -1.06423 D16 -0.84644 -0.00000 -0.00004 -0.00001 -0.00005 -0.84649 D17 1.26327 0.00000 0.00000 -0.00001 -0.00000 1.26327 D18 -3.02837 0.00000 0.00001 -0.00002 -0.00001 -3.02837 D19 3.07921 0.00000 0.00000 -0.00003 -0.00003 3.07917 D20 -1.11071 -0.00000 -0.00000 -0.00006 -0.00006 -1.11078 D21 0.99279 0.00000 0.00000 -0.00006 -0.00006 0.99273 D22 1.00178 -0.00000 -0.00007 -0.00002 -0.00009 1.00169 D23 3.09504 -0.00000 -0.00007 -0.00004 -0.00012 3.09492 D24 -1.08464 -0.00000 -0.00007 -0.00004 -0.00011 -1.08475 D25 -1.03626 0.00000 -0.00004 -0.00003 -0.00006 -1.03632 D26 1.05701 -0.00000 -0.00004 -0.00005 -0.00009 1.05691 D27 -3.12267 -0.00000 -0.00003 -0.00005 -0.00009 -3.12276 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-3.794576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0 ! ! R2 R(1,12) 1.09 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5207 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8653 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4548 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1188 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9071 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.7845 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.21 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.2697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9627 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2814 -DE/DX = 0.0 ! ! A9 A(1,2,11) 110.9025 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.7603 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.7124 -DE/DX = 0.0 ! ! A12 A(10,2,11) 102.5801 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2261 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.8927 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0329 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2573 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.5918 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.383 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4368 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4623 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0896 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9043 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7851 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.0192 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.9588 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.5152 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.3059 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.4459 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.9976 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.8187 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 61.7319 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -175.8246 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.0035 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.3331 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -53.4554 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 60.6518 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 64.0381 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -175.0842 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -60.9769 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -48.4975 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 72.3802 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -173.5125 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.4255 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -63.6392 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 56.8827 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.3976 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 177.3328 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.1452 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -59.3733 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 60.562 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -178.9161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035371 -0.079963 -0.037940 2 6 0 0.048879 -0.046009 1.477349 3 6 0 1.441864 0.042981 2.080717 4 6 0 1.499183 -0.057173 3.603561 5 1 0 2.535377 -0.047926 3.947496 6 1 0 0.980672 0.777330 4.078357 7 1 0 1.039161 -0.984801 3.954375 8 1 0 2.012332 -0.784125 1.642253 9 1 0 1.921140 0.964503 1.737425 10 17 0 -0.975794 1.407866 2.039194 11 1 0 -0.496131 -0.893883 1.889883 12 1 0 -0.981908 -0.125346 -0.426641 13 1 0 0.532361 0.797672 -0.455452 14 1 0 0.570974 -0.971127 -0.377244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515729 0.000000 3 C 2.545986 1.520651 0.000000 4 C 3.924767 2.573768 1.527209 0.000000 5 H 4.704759 3.504897 2.165386 1.091822 0.000000 6 H 4.309576 2.882944 2.177735 1.091183 1.765015 7 H 4.214844 2.828012 2.174649 1.093245 1.765345 8 H 2.688358 2.104081 1.096261 2.153720 2.475825 9 H 2.792661 2.143394 1.093965 2.168947 2.507332 10 Cl 2.747831 1.865308 2.776635 3.274002 4.253148 11 H 2.159042 1.089088 2.161008 2.760082 3.760247 12 H 1.089955 2.166562 3.491396 4.733179 5.613409 13 H 1.091585 2.163624 2.798018 4.259235 4.910505 14 H 1.093696 2.137274 2.797935 4.188519 4.838859 6 7 8 9 10 6 H 0.000000 7 H 1.767455 0.000000 8 H 3.071981 2.516593 0.000000 9 H 2.529719 3.080997 1.753588 0.000000 10 Cl 2.895430 3.667808 3.727101 2.946161 0.000000 11 H 3.124631 2.574396 2.523045 3.052875 2.355933 12 H 4.996153 4.900682 3.698619 3.781354 2.903639 13 H 4.555965 4.783370 3.015420 2.601009 2.978275 14 H 4.803887 4.356870 2.488143 3.168823 3.727100 11 12 13 14 11 H 0.000000 12 H 2.488556 0.000000 13 H 3.069161 1.773641 0.000000 14 H 2.506900 1.768961 1.770948 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296784 1.497512 -0.009084 2 6 0 0.248580 0.465758 0.357229 3 6 0 -1.091912 0.676660 -0.329052 4 6 0 -2.208326 -0.263514 0.120459 5 1 0 -3.147086 -0.003950 -0.372927 6 1 0 -1.977688 -1.302030 -0.122379 7 1 0 -2.368594 -0.196159 1.199793 8 1 0 -1.381095 1.711443 -0.111368 9 1 0 -0.951426 0.616911 -1.412312 10 17 0 0.916166 -1.223183 -0.068430 11 1 0 0.123107 0.405906 1.437408 12 1 0 2.244691 1.297504 0.490388 13 1 0 1.465670 1.520925 -1.087272 14 1 0 0.946837 2.485068 0.304668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070455 3.0630228 1.9716126 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53610 -10.23799 -10.17759 -10.17045 -10.16021 Alpha occ. eigenvalues -- -9.45056 -7.21431 -7.20579 -7.20570 -0.86138 Alpha occ. eigenvalues -- -0.77559 -0.73601 -0.64415 -0.58265 -0.48200 Alpha occ. eigenvalues -- -0.45112 -0.44411 -0.42650 -0.38970 -0.37124 Alpha occ. eigenvalues -- -0.36030 -0.35314 -0.34470 -0.30262 -0.30171 Alpha virt. eigenvalues -- -0.00245 0.00777 0.02220 0.03037 0.03378 Alpha virt. eigenvalues -- 0.04973 0.06440 0.06663 0.07289 0.08200 Alpha virt. eigenvalues -- 0.08414 0.09935 0.10129 0.10612 0.11151 Alpha virt. eigenvalues -- 0.11984 0.12779 0.14470 0.15337 0.16872 Alpha virt. eigenvalues -- 0.17701 0.18155 0.19540 0.20068 0.21231 Alpha virt. eigenvalues -- 0.22719 0.23471 0.24044 0.25355 0.25710 Alpha virt. eigenvalues -- 0.27244 0.28285 0.30830 0.37655 0.38467 Alpha virt. eigenvalues -- 0.39030 0.40130 0.41397 0.42425 0.43468 Alpha virt. eigenvalues -- 0.45634 0.47239 0.47888 0.49222 0.50233 Alpha virt. eigenvalues -- 0.51917 0.52130 0.53834 0.56650 0.57370 Alpha virt. eigenvalues -- 0.58523 0.60380 0.61438 0.62440 0.63962 Alpha virt. eigenvalues -- 0.64783 0.67023 0.68714 0.70397 0.72085 Alpha virt. eigenvalues -- 0.73010 0.74218 0.77659 0.79448 0.80426 Alpha virt. eigenvalues -- 0.87249 0.89530 0.91192 0.92143 0.95180 Alpha virt. eigenvalues -- 0.98535 1.00434 1.05552 1.08723 1.09996 Alpha virt. eigenvalues -- 1.16698 1.18192 1.19936 1.23858 1.25788 Alpha virt. eigenvalues -- 1.26394 1.28435 1.29929 1.36467 1.37352 Alpha virt. eigenvalues -- 1.39580 1.45981 1.46507 1.47351 1.69374 Alpha virt. eigenvalues -- 1.72747 1.74325 1.75863 1.78766 1.86530 Alpha virt. eigenvalues -- 1.93238 1.96537 1.98519 2.01889 2.14475 Alpha virt. eigenvalues -- 2.16053 2.17464 2.20275 2.25061 2.27957 Alpha virt. eigenvalues -- 2.30063 2.31819 2.34178 2.35039 2.35409 Alpha virt. eigenvalues -- 2.35683 2.36406 2.40769 2.42175 2.43138 Alpha virt. eigenvalues -- 2.44772 2.46191 2.48989 2.52565 2.53629 Alpha virt. eigenvalues -- 2.55132 2.63778 2.64876 2.67237 2.67860 Alpha virt. eigenvalues -- 2.69539 2.76798 2.77915 2.81635 2.85741 Alpha virt. eigenvalues -- 2.87476 2.98441 3.15905 3.19842 3.23032 Alpha virt. eigenvalues -- 3.25323 3.26645 3.29080 3.29922 3.38886 Alpha virt. eigenvalues -- 3.40257 3.42365 3.45616 3.46780 3.51439 Alpha virt. eigenvalues -- 3.51837 3.55676 3.57027 3.59304 3.61847 Alpha virt. eigenvalues -- 3.62244 3.65635 3.73359 3.83644 3.93878 Alpha virt. eigenvalues -- 4.20375 4.23093 4.23838 4.24690 4.26194 Alpha virt. eigenvalues -- 4.34170 4.48257 4.55271 9.80240 23.79002 Alpha virt. eigenvalues -- 23.91027 23.96490 24.05576 25.96673 26.10335 Alpha virt. eigenvalues -- 27.01745 215.79728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.513305 -0.339614 0.346864 -0.177481 0.001434 -0.000201 2 C -0.339614 6.011822 -0.417110 0.262269 0.019640 -0.032314 3 C 0.346864 -0.417110 5.757078 -0.192122 -0.028538 -0.040787 4 C -0.177481 0.262269 -0.192122 5.396973 0.391365 0.435756 5 H 0.001434 0.019640 -0.028538 0.391365 0.561054 -0.027330 6 H -0.000201 -0.032314 -0.040787 0.435756 -0.027330 0.556807 7 H 0.001269 -0.014196 -0.038172 0.422329 -0.028474 -0.032919 8 H -0.016748 -0.056231 0.400019 -0.010277 -0.005982 0.007330 9 H -0.011729 -0.024139 0.431755 -0.037686 -0.005428 -0.006025 10 Cl 0.134057 -0.167399 -0.007861 0.083318 -0.003124 0.003472 11 H -0.030916 0.425938 -0.043906 -0.008220 -0.000430 0.000199 12 H 0.391115 -0.015860 0.014443 0.000340 0.000011 0.000003 13 H 0.408774 0.009464 -0.032213 0.002670 -0.000029 0.000032 14 H 0.443847 -0.088726 0.001165 -0.003768 -0.000011 0.000019 7 8 9 10 11 12 1 C 0.001269 -0.016748 -0.011729 0.134057 -0.030916 0.391115 2 C -0.014196 -0.056231 -0.024139 -0.167399 0.425938 -0.015860 3 C -0.038172 0.400019 0.431755 -0.007861 -0.043906 0.014443 4 C 0.422329 -0.010277 -0.037686 0.083318 -0.008220 0.000340 5 H -0.028474 -0.005982 -0.005428 -0.003124 -0.000430 0.000011 6 H -0.032919 0.007330 -0.006025 0.003472 0.000199 0.000003 7 H 0.564375 -0.005978 0.006860 -0.001505 0.003925 -0.000013 8 H -0.005978 0.584953 -0.035627 0.018398 -0.003722 0.000144 9 H 0.006860 -0.035627 0.563189 -0.008930 0.006760 -0.000398 10 Cl -0.001505 0.018398 -0.008930 17.239997 -0.053356 -0.012058 11 H 0.003925 -0.003722 0.006760 -0.053356 0.571985 -0.007052 12 H -0.000013 0.000144 -0.000398 -0.012058 -0.007052 0.540574 13 H 0.000003 0.000430 0.002716 -0.012403 0.006242 -0.029804 14 H 0.000084 0.002875 0.000269 0.015235 -0.003454 -0.023355 13 14 1 C 0.408774 0.443847 2 C 0.009464 -0.088726 3 C -0.032213 0.001165 4 C 0.002670 -0.003768 5 H -0.000029 -0.000011 6 H 0.000032 0.000019 7 H 0.000003 0.000084 8 H 0.000430 0.002875 9 H 0.002716 0.000269 10 Cl -0.012403 0.015235 11 H 0.006242 -0.003454 12 H -0.029804 -0.023355 13 H 0.533192 -0.028264 14 H -0.028264 0.542801 Mulliken charges: 1 1 C -0.663976 2 C 0.426458 3 C -0.150613 4 C -0.565464 5 H 0.125844 6 H 0.135960 7 H 0.122412 8 H 0.120416 9 H 0.118414 10 Cl -0.227840 11 H 0.136007 12 H 0.141911 13 H 0.139189 14 H 0.141282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241593 2 C 0.562464 3 C 0.088217 4 C -0.181249 10 Cl -0.227840 Electronic spatial extent (au): = 657.7975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2426 Y= 2.9091 Z= 0.5336 Tot= 3.2081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6596 YY= -40.8727 ZZ= -39.6087 XY= 1.5414 XZ= 0.3769 YZ= 0.4655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2792 YY= -0.4924 ZZ= 0.7716 XY= 1.5414 XZ= 0.3769 YZ= 0.4655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8318 YYY= 1.0826 ZZZ= 1.1485 XYY= 0.4831 XXY= 2.5110 XXZ= -0.2499 XZZ= 0.4668 YZZ= 0.6142 YYZ= -0.1092 XYZ= 0.2462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.5167 YYYY= -316.7888 ZZZZ= -82.3013 XXXY= -3.7696 XXXZ= 5.7739 YYYX= -6.4048 YYYZ= 5.6302 ZZZX= -1.2542 ZZZY= -0.3628 XXYY= -138.3134 XXZZ= -96.7241 YYZZ= -71.0914 XXYZ= 0.9448 YYXZ= -0.9167 ZZXY= -0.0999 N-N= 2.320605232709D+02 E-N=-1.923531150744D+03 KE= 6.162279631181D+02 B after Tr= 0.307457 -0.284732 -0.075627 Rot= 0.999899 -0.001582 0.004064 -0.013556 Ang= -1.63 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 Cl,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.51572927 B2=1.52065089 B3=1.52720947 B4=1.09182168 B5=1.09118267 B6=1.09324515 B7=1.09626141 B8=1.09396472 B9=1.86530849 B10=1.08908802 B11=1.08995549 B12=1.09158547 B13=1.09369598 A1=113.96274449 A2=115.2261379 A3=110.43683187 A4=111.46228968 A5=111.08959012 A6=105.89272203 A7=109.0329252 A8=108.2814388 A9=110.90251831 A10=111.45484137 A11=111.1187615 A12=108.90711159 D1=-174.33310712 D2=176.42553071 D3=-63.63919553 D4=56.8827375 D5=-53.45542051 D6=60.6518355 D7=122.44351813 D8=-125.73539725 D9=-178.95875257 D10=-57.44594942 D11=61.73188619 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H9Cl1\ESSELMAN\19-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)\\C 4H9Cl (S)-2-chlorobutane (EtOH)\\0,1\C,0.0353705986,-0.0799630123,-0.0 379399346\C,0.0488790074,-0.0460085746,1.4773487621\C,1.4418637652,0.0 429810356,2.0807171764\C,1.4991831415,-0.0571726318,3.6035607304\H,2.5 35376924,-0.0479261368,3.947496095\H,0.9806721719,0.7773301174,4.07835 66419\H,1.039161382,-0.9848008544,3.9543752352\H,2.0123324273,-0.78412 45313,1.64225285\H,1.921140282,0.9645031886,1.7374246637\Cl,-0.9757937 774,1.4078658898,2.0391943549\H,-0.4961312364,-0.89388347,1.8898832594 \H,-0.9819076343,-0.1253463954,-0.4266407377\H,0.5323608564,0.79767221 22,-0.4554515275\H,0.5709735602,-0.9711268371,-0.3772442359\\Version=E S64L-G16RevC.01\State=1-A\HF=-618.1411365\RMSD=9.980e-09\RMSF=6.537e-0 6\Dipole=0.7628749,-0.9324561,-0.376286\Quadrupole=-0.7191558,0.103794 2,0.6153617,1.0497675,0.3108362,0.3357082\PG=C01 [X(C4H9Cl1)]\\@ The archive entry for this job was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 39 minutes 31.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 33.7 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 14:33:39 2025. 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=1,140=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-1704971/262073/Gau-1057580.chk" -------------------------------- C4H9Cl (S)-2-chlorobutane (EtOH) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0353705986,-0.0799630123,-0.0379399346 C,0,0.0488790074,-0.0460085746,1.4773487621 C,0,1.4418637652,0.0429810356,2.0807171764 C,0,1.4991831415,-0.0571726318,3.6035607304 H,0,2.535376924,-0.0479261368,3.947496095 H,0,0.9806721719,0.7773301174,4.0783566419 H,0,1.039161382,-0.9848008544,3.9543752352 H,0,2.0123324273,-0.7841245313,1.64225285 H,0,1.921140282,0.9645031886,1.7374246637 Cl,0,-0.9757937774,1.4078658898,2.0391943549 H,0,-0.4961312364,-0.89388347,1.8898832594 H,0,-0.9819076343,-0.1253463954,-0.4266407377 H,0,0.5323608564,0.7976722122,-0.4554515275 H,0,0.5709735602,-0.9711268371,-0.3772442359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5207 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.8653 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5272 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.094 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.4548 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.1188 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.9071 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 108.7845 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 108.21 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.2697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.9627 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.2814 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 110.9025 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.7603 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 110.7124 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 102.5801 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.2261 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 105.8927 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.0329 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.2573 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.5918 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.383 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.4368 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.4623 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.0896 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.9043 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.7851 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.0192 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -178.9588 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -56.5152 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 55.3059 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -57.4459 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 64.9976 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 176.8187 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 61.7319 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -175.8246 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -64.0035 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -174.3331 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -53.4554 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 60.6518 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 64.0381 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -175.0842 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -60.9769 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -48.4975 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 72.3802 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -173.5125 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 176.4255 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -63.6392 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 56.8827 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 57.3976 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 177.3328 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -62.1452 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -59.3733 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 60.562 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -178.9161 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 0.035371 -0.079963 -0.037940 2 6 0 0.048879 -0.046009 1.477349 3 6 0 1.441864 0.042981 2.080717 4 6 0 1.499183 -0.057173 3.603561 5 1 0 2.535377 -0.047926 3.947496 6 1 0 0.980672 0.777330 4.078357 7 1 0 1.039161 -0.984801 3.954375 8 1 0 2.012332 -0.784125 1.642253 9 1 0 1.921140 0.964503 1.737425 10 17 0 -0.975794 1.407866 2.039194 11 1 0 -0.496131 -0.893883 1.889883 12 1 0 -0.981908 -0.125346 -0.426641 13 1 0 0.532361 0.797672 -0.455452 14 1 0 0.570974 -0.971127 -0.377244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515729 0.000000 3 C 2.545986 1.520651 0.000000 4 C 3.924767 2.573768 1.527209 0.000000 5 H 4.704759 3.504897 2.165386 1.091822 0.000000 6 H 4.309576 2.882944 2.177735 1.091183 1.765015 7 H 4.214844 2.828012 2.174649 1.093245 1.765345 8 H 2.688358 2.104081 1.096261 2.153720 2.475825 9 H 2.792661 2.143394 1.093965 2.168947 2.507332 10 Cl 2.747831 1.865308 2.776635 3.274002 4.253148 11 H 2.159042 1.089088 2.161008 2.760082 3.760247 12 H 1.089955 2.166562 3.491396 4.733179 5.613409 13 H 1.091585 2.163624 2.798018 4.259235 4.910505 14 H 1.093696 2.137274 2.797935 4.188519 4.838859 6 7 8 9 10 6 H 0.000000 7 H 1.767455 0.000000 8 H 3.071981 2.516593 0.000000 9 H 2.529719 3.080997 1.753588 0.000000 10 Cl 2.895430 3.667808 3.727101 2.946161 0.000000 11 H 3.124631 2.574396 2.523045 3.052875 2.355933 12 H 4.996153 4.900682 3.698619 3.781354 2.903639 13 H 4.555965 4.783370 3.015420 2.601009 2.978275 14 H 4.803887 4.356870 2.488143 3.168823 3.727100 11 12 13 14 11 H 0.000000 12 H 2.488556 0.000000 13 H 3.069161 1.773641 0.000000 14 H 2.506900 1.768961 1.770948 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296784 1.497512 -0.009084 2 6 0 0.248580 0.465758 0.357229 3 6 0 -1.091912 0.676660 -0.329052 4 6 0 -2.208326 -0.263514 0.120459 5 1 0 -3.147086 -0.003950 -0.372927 6 1 0 -1.977688 -1.302030 -0.122379 7 1 0 -2.368594 -0.196159 1.199793 8 1 0 -1.381095 1.711443 -0.111368 9 1 0 -0.951426 0.616911 -1.412312 10 17 0 0.916166 -1.223183 -0.068430 11 1 0 0.123107 0.405906 1.437408 12 1 0 2.244691 1.297504 0.490388 13 1 0 1.465670 1.520925 -1.087272 14 1 0 0.946837 2.485068 0.304668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070455 3.0630228 1.9716126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 299 primitive gaussians, 207 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.0605232709 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 14. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.296784 1.497512 -0.009084 2 C 2 1.9255 1.100 0.248580 0.465758 0.357229 3 C 3 1.9255 1.100 -1.091912 0.676660 -0.329052 4 C 4 1.9255 1.100 -2.208326 -0.263514 0.120459 5 H 5 1.4430 1.100 -3.147086 -0.003950 -0.372927 6 H 6 1.4430 1.100 -1.977688 -1.302030 -0.122379 7 H 7 1.4430 1.100 -2.368594 -0.196159 1.199793 8 H 8 1.4430 1.100 -1.381095 1.711443 -0.111368 9 H 9 1.4430 1.100 -0.951426 0.616911 -1.412312 10 Cl 10 1.9735 1.100 0.916166 -1.223183 -0.068430 11 H 11 1.4430 1.100 0.123107 0.405906 1.437408 12 H 12 1.4430 1.100 2.244691 1.297504 0.490388 13 H 13 1.4430 1.100 1.465670 1.520925 -1.087272 14 H 14 1.4430 1.100 0.946837 2.485068 0.304668 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262073/Gau-1057580.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 3689643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 550 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 828 219. Error on total polarization charges = 0.01463 SCF Done: E(RB3LYP) = -618.141136505 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 197 NOA= 25 NOB= 25 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.59538594D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 24.8520, EpsInf= 1.8526) 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 canonical form, NReq=206708500. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.56D-15 2.22D-09 XBig12= 5.14D+01 2.44D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.56D-15 2.22D-09 XBig12= 4.92D+00 3.47D-01. 42 vectors produced by pass 2 Test12= 9.56D-15 2.22D-09 XBig12= 8.91D-02 3.90D-02. 42 vectors produced by pass 3 Test12= 9.56D-15 2.22D-09 XBig12= 1.80D-04 3.57D-03. 42 vectors produced by pass 4 Test12= 9.56D-15 2.22D-09 XBig12= 4.88D-07 8.47D-05. 19 vectors produced by pass 5 Test12= 9.56D-15 2.22D-09 XBig12= 7.56D-10 3.25D-06. 5 vectors produced by pass 6 Test12= 9.56D-15 2.22D-09 XBig12= 9.52D-13 1.10D-07. 2 vectors produced by pass 7 Test12= 9.56D-15 2.22D-09 XBig12= 1.03D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 82.36 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53610 -10.23799 -10.17759 -10.17045 -10.16021 Alpha occ. eigenvalues -- -9.45056 -7.21431 -7.20579 -7.20570 -0.86138 Alpha occ. eigenvalues -- -0.77559 -0.73601 -0.64415 -0.58265 -0.48200 Alpha occ. eigenvalues -- -0.45112 -0.44411 -0.42650 -0.38970 -0.37124 Alpha occ. eigenvalues -- -0.36030 -0.35314 -0.34470 -0.30262 -0.30171 Alpha virt. eigenvalues -- -0.00245 0.00777 0.02220 0.03037 0.03378 Alpha virt. eigenvalues -- 0.04973 0.06440 0.06663 0.07289 0.08200 Alpha virt. eigenvalues -- 0.08414 0.09935 0.10129 0.10612 0.11151 Alpha virt. eigenvalues -- 0.11984 0.12779 0.14470 0.15337 0.16872 Alpha virt. eigenvalues -- 0.17701 0.18155 0.19540 0.20068 0.21231 Alpha virt. eigenvalues -- 0.22719 0.23471 0.24044 0.25355 0.25710 Alpha virt. eigenvalues -- 0.27244 0.28285 0.30830 0.37655 0.38467 Alpha virt. eigenvalues -- 0.39030 0.40130 0.41397 0.42425 0.43468 Alpha virt. eigenvalues -- 0.45634 0.47239 0.47888 0.49222 0.50233 Alpha virt. eigenvalues -- 0.51917 0.52130 0.53834 0.56650 0.57370 Alpha virt. eigenvalues -- 0.58523 0.60380 0.61438 0.62440 0.63962 Alpha virt. eigenvalues -- 0.64783 0.67023 0.68714 0.70397 0.72085 Alpha virt. eigenvalues -- 0.73010 0.74218 0.77659 0.79448 0.80426 Alpha virt. eigenvalues -- 0.87249 0.89530 0.91192 0.92143 0.95180 Alpha virt. eigenvalues -- 0.98535 1.00433 1.05552 1.08723 1.09996 Alpha virt. eigenvalues -- 1.16698 1.18192 1.19936 1.23858 1.25788 Alpha virt. eigenvalues -- 1.26394 1.28435 1.29929 1.36467 1.37352 Alpha virt. eigenvalues -- 1.39580 1.45981 1.46507 1.47351 1.69374 Alpha virt. eigenvalues -- 1.72747 1.74325 1.75863 1.78766 1.86530 Alpha virt. eigenvalues -- 1.93238 1.96537 1.98519 2.01889 2.14475 Alpha virt. eigenvalues -- 2.16053 2.17464 2.20275 2.25061 2.27957 Alpha virt. eigenvalues -- 2.30063 2.31819 2.34178 2.35039 2.35409 Alpha virt. eigenvalues -- 2.35683 2.36406 2.40769 2.42175 2.43138 Alpha virt. eigenvalues -- 2.44772 2.46191 2.48989 2.52565 2.53629 Alpha virt. eigenvalues -- 2.55132 2.63778 2.64876 2.67237 2.67860 Alpha virt. eigenvalues -- 2.69539 2.76798 2.77915 2.81635 2.85741 Alpha virt. eigenvalues -- 2.87476 2.98441 3.15905 3.19842 3.23032 Alpha virt. eigenvalues -- 3.25323 3.26645 3.29080 3.29922 3.38886 Alpha virt. eigenvalues -- 3.40257 3.42365 3.45616 3.46780 3.51439 Alpha virt. eigenvalues -- 3.51837 3.55676 3.57027 3.59304 3.61847 Alpha virt. eigenvalues -- 3.62244 3.65635 3.73359 3.83644 3.93878 Alpha virt. eigenvalues -- 4.20375 4.23093 4.23838 4.24690 4.26194 Alpha virt. eigenvalues -- 4.34170 4.48257 4.55271 9.80240 23.79002 Alpha virt. eigenvalues -- 23.91026 23.96490 24.05576 25.96673 26.10335 Alpha virt. eigenvalues -- 27.01745 215.79728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.513305 -0.339614 0.346864 -0.177481 0.001434 -0.000201 2 C -0.339614 6.011820 -0.417110 0.262269 0.019640 -0.032315 3 C 0.346864 -0.417110 5.757079 -0.192123 -0.028538 -0.040787 4 C -0.177481 0.262269 -0.192123 5.396973 0.391365 0.435756 5 H 0.001434 0.019640 -0.028538 0.391365 0.561054 -0.027330 6 H -0.000201 -0.032315 -0.040787 0.435756 -0.027330 0.556807 7 H 0.001269 -0.014196 -0.038172 0.422329 -0.028474 -0.032919 8 H -0.016748 -0.056231 0.400019 -0.010277 -0.005982 0.007330 9 H -0.011729 -0.024139 0.431755 -0.037686 -0.005428 -0.006025 10 Cl 0.134057 -0.167399 -0.007861 0.083318 -0.003124 0.003472 11 H -0.030916 0.425938 -0.043906 -0.008220 -0.000430 0.000199 12 H 0.391115 -0.015860 0.014443 0.000340 0.000011 0.000003 13 H 0.408774 0.009464 -0.032213 0.002670 -0.000029 0.000032 14 H 0.443847 -0.088726 0.001165 -0.003768 -0.000011 0.000019 7 8 9 10 11 12 1 C 0.001269 -0.016748 -0.011729 0.134057 -0.030916 0.391115 2 C -0.014196 -0.056231 -0.024139 -0.167399 0.425938 -0.015860 3 C -0.038172 0.400019 0.431755 -0.007861 -0.043906 0.014443 4 C 0.422329 -0.010277 -0.037686 0.083318 -0.008220 0.000340 5 H -0.028474 -0.005982 -0.005428 -0.003124 -0.000430 0.000011 6 H -0.032919 0.007330 -0.006025 0.003472 0.000199 0.000003 7 H 0.564375 -0.005978 0.006860 -0.001505 0.003925 -0.000013 8 H -0.005978 0.584952 -0.035627 0.018398 -0.003722 0.000144 9 H 0.006860 -0.035627 0.563189 -0.008930 0.006760 -0.000398 10 Cl -0.001505 0.018398 -0.008930 17.239996 -0.053356 -0.012058 11 H 0.003925 -0.003722 0.006760 -0.053356 0.571986 -0.007052 12 H -0.000013 0.000144 -0.000398 -0.012058 -0.007052 0.540574 13 H 0.000003 0.000430 0.002716 -0.012403 0.006242 -0.029804 14 H 0.000084 0.002875 0.000269 0.015235 -0.003454 -0.023355 13 14 1 C 0.408774 0.443847 2 C 0.009464 -0.088726 3 C -0.032213 0.001165 4 C 0.002670 -0.003768 5 H -0.000029 -0.000011 6 H 0.000032 0.000019 7 H 0.000003 0.000084 8 H 0.000430 0.002875 9 H 0.002716 0.000269 10 Cl -0.012403 0.015235 11 H 0.006242 -0.003454 12 H -0.029804 -0.023355 13 H 0.533192 -0.028264 14 H -0.028264 0.542801 Mulliken charges: 1 1 C -0.663976 2 C 0.426458 3 C -0.150614 4 C -0.565464 5 H 0.125844 6 H 0.135960 7 H 0.122412 8 H 0.120416 9 H 0.118414 10 Cl -0.227839 11 H 0.136007 12 H 0.141911 13 H 0.139189 14 H 0.141282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241593 2 C 0.562465 3 C 0.088216 4 C -0.181249 10 Cl -0.227839 APT charges: 1 1 C -0.017175 2 C 0.629673 3 C 0.050289 4 C 0.075352 5 H -0.026500 6 H -0.007163 7 H -0.028370 8 H -0.039905 9 H -0.024459 10 Cl -0.542247 11 H -0.059547 12 H -0.004974 13 H 0.003598 14 H -0.008571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027122 2 C 0.570126 3 C -0.014076 4 C 0.013319 10 Cl -0.542247 Electronic spatial extent (au): = 657.7975 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2426 Y= 2.9091 Z= 0.5336 Tot= 3.2081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6596 YY= -40.8727 ZZ= -39.6087 XY= 1.5414 XZ= 0.3768 YZ= 0.4655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2792 YY= -0.4924 ZZ= 0.7716 XY= 1.5414 XZ= 0.3768 YZ= 0.4655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8318 YYY= 1.0826 ZZZ= 1.1485 XYY= 0.4831 XXY= 2.5110 XXZ= -0.2499 XZZ= 0.4668 YZZ= 0.6142 YYZ= -0.1092 XYZ= 0.2462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.5166 YYYY= -316.7887 ZZZZ= -82.3013 XXXY= -3.7696 XXXZ= 5.7739 YYYX= -6.4048 YYYZ= 5.6302 ZZZX= -1.2542 ZZZY= -0.3628 XXYY= -138.3134 XXZZ= -96.7241 YYZZ= -71.0914 XXYZ= 0.9448 YYXZ= -0.9167 ZZXY= -0.0999 N-N= 2.320605232709D+02 E-N=-1.923531150514D+03 KE= 6.162279624178D+02 Exact polarizability: 83.850 -3.725 90.905 -0.743 1.007 72.315 Approx polarizability: 86.314 -6.829 100.326 -1.141 2.861 82.676 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0013 0.0024 0.0030 4.4775 6.7360 9.2087 Low frequencies --- 114.4193 210.4100 231.6831 Diagonal vibrational polarizability: 3.9846077 11.0375606 1.0820960 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 -- 114.4138 210.4096 231.6806 Red. masses -- 1.8615 1.8251 1.3946 Frc consts -- 0.0144 0.0476 0.0441 IR Inten -- 0.3132 1.4815 0.1656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.09 -0.07 -0.01 -0.03 0.03 0.01 0.07 2 6 -0.03 -0.04 -0.02 -0.02 -0.05 -0.01 -0.02 0.02 -0.05 3 6 0.01 -0.08 -0.11 -0.03 0.00 0.02 0.00 -0.03 -0.10 4 6 -0.08 0.12 0.11 -0.13 0.10 -0.03 0.06 -0.03 0.07 5 1 -0.02 -0.03 -0.09 -0.19 0.51 0.30 -0.09 0.14 0.44 6 1 -0.09 0.02 0.51 -0.45 0.13 -0.45 -0.10 0.00 -0.20 7 1 -0.19 0.52 0.06 0.15 -0.24 0.04 0.44 -0.22 0.14 8 1 0.08 -0.01 -0.36 0.06 0.02 0.08 -0.02 -0.02 -0.19 9 1 0.03 -0.35 -0.09 -0.05 0.06 0.01 -0.02 -0.14 -0.10 10 17 0.06 -0.01 -0.04 0.10 -0.02 0.02 -0.04 0.01 -0.01 11 1 -0.10 -0.08 -0.03 -0.00 -0.06 -0.00 -0.10 0.02 -0.06 12 1 -0.06 -0.00 0.12 -0.03 0.01 -0.09 -0.10 0.12 0.37 13 1 0.01 0.09 0.10 -0.13 0.01 -0.04 0.34 -0.14 0.12 14 1 -0.08 -0.02 0.15 -0.08 -0.03 0.00 -0.09 0.04 -0.17 4 5 6 A A A Frequencies -- 249.7492 322.5055 379.3889 Red. masses -- 1.1878 2.6888 2.6625 Frc consts -- 0.0437 0.1648 0.2258 IR Inten -- 0.2859 3.1896 8.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 -0.14 0.22 -0.01 0.00 0.02 0.04 2 6 0.01 0.02 -0.03 0.09 -0.01 0.02 -0.08 0.03 -0.18 3 6 0.03 -0.02 -0.06 0.11 0.01 0.03 -0.14 0.19 -0.04 4 6 0.05 -0.01 0.01 0.08 0.06 -0.02 0.04 0.01 0.04 5 1 -0.01 0.05 0.16 0.11 0.08 -0.06 -0.04 -0.29 0.04 6 1 -0.02 -0.00 -0.09 0.05 0.05 -0.00 0.31 0.04 0.15 7 1 0.20 -0.09 0.04 0.04 0.07 -0.02 0.07 0.08 0.04 8 1 0.01 -0.01 -0.14 0.13 0.01 0.04 -0.12 0.12 0.31 9 1 0.04 -0.10 -0.06 0.13 0.04 0.03 -0.35 0.47 -0.08 10 17 -0.03 -0.01 0.02 -0.04 -0.13 -0.01 0.07 -0.10 0.03 11 1 -0.02 0.02 -0.03 0.13 -0.05 0.02 -0.13 -0.03 -0.19 12 1 0.14 -0.22 -0.36 -0.11 0.63 0.10 -0.08 -0.10 0.14 13 1 -0.36 0.47 -0.02 -0.07 0.18 0.00 0.15 0.19 0.07 14 1 0.18 -0.05 0.53 -0.54 0.12 -0.15 0.01 -0.02 0.16 7 8 9 A A A Frequencies -- 457.4981 564.2746 790.8475 Red. masses -- 2.9639 3.4721 1.2314 Frc consts -- 0.3655 0.6514 0.4538 IR Inten -- 3.1462 66.7178 25.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.02 0.03 0.04 -0.01 -0.01 0.02 0.01 2 6 0.12 0.10 -0.10 -0.14 0.29 0.23 -0.04 0.06 0.03 3 6 -0.06 -0.11 0.06 -0.06 0.05 -0.02 0.05 -0.09 -0.05 4 6 -0.20 -0.08 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 5 1 -0.08 0.10 -0.14 -0.05 -0.06 0.06 0.03 0.20 0.09 6 1 -0.34 -0.11 -0.02 0.08 0.03 -0.09 -0.35 -0.16 0.25 7 1 -0.37 -0.09 -0.02 0.05 -0.11 0.01 0.17 0.36 -0.02 8 1 -0.12 -0.12 0.04 -0.21 0.10 -0.45 -0.12 -0.23 0.46 9 1 -0.17 -0.11 0.04 0.21 -0.31 0.04 0.03 0.46 -0.07 10 17 -0.01 -0.04 0.00 0.05 -0.12 -0.05 -0.00 -0.01 -0.01 11 1 0.21 0.13 -0.09 -0.08 0.14 0.22 -0.14 0.05 0.01 12 1 0.11 0.08 0.16 0.05 -0.11 -0.11 -0.01 -0.08 -0.03 13 1 0.39 0.32 0.05 -0.13 -0.25 -0.03 -0.04 -0.09 -0.00 14 1 0.18 0.14 0.12 0.34 0.21 -0.19 0.13 0.08 -0.05 10 11 12 A A A Frequencies -- 842.5575 968.1986 1005.6160 Red. masses -- 1.9947 1.4541 1.3207 Frc consts -- 0.8343 0.8031 0.7869 IR Inten -- 15.2974 17.1452 14.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.03 0.05 0.12 0.04 0.04 -0.09 0.05 2 6 -0.09 0.11 -0.12 -0.07 -0.09 -0.02 0.04 0.06 -0.01 3 6 0.07 -0.08 0.13 -0.02 -0.05 0.01 -0.05 0.03 -0.03 4 6 0.11 0.04 0.02 0.05 0.05 0.03 0.07 -0.03 0.04 5 1 0.35 0.34 -0.27 0.17 0.09 -0.16 0.27 0.32 -0.18 6 1 -0.04 0.06 -0.16 0.11 0.10 -0.15 -0.24 -0.06 -0.07 7 1 -0.25 -0.10 -0.03 -0.16 -0.14 0.01 -0.24 0.00 -0.01 8 1 0.06 -0.06 -0.01 0.14 -0.02 0.08 -0.32 -0.04 -0.06 9 1 -0.06 -0.21 0.12 -0.29 -0.08 -0.03 -0.27 -0.05 -0.06 10 17 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.03 0.17 -0.10 -0.37 -0.30 -0.07 -0.13 0.03 -0.03 12 1 -0.31 -0.38 0.24 0.17 0.01 -0.22 0.22 0.35 -0.13 13 1 0.23 0.10 0.03 -0.16 -0.28 -0.01 -0.29 -0.03 -0.00 14 1 0.07 -0.03 0.13 0.34 0.31 -0.26 -0.34 -0.20 -0.02 13 14 15 A A A Frequencies -- 1027.7520 1088.7329 1124.3566 Red. masses -- 2.5005 1.4135 2.2709 Frc consts -- 1.5562 0.9871 1.6914 IR Inten -- 2.6957 9.9963 3.4359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.06 0.07 -0.03 -0.04 -0.11 -0.04 0.11 2 6 0.03 0.10 -0.07 -0.06 0.02 0.07 0.21 0.12 -0.04 3 6 0.23 0.10 -0.07 0.01 -0.11 -0.03 -0.07 -0.12 -0.02 4 6 -0.14 -0.11 0.12 -0.02 0.08 0.02 -0.02 0.10 -0.04 5 1 -0.06 -0.14 -0.06 -0.06 -0.19 -0.05 -0.14 -0.22 0.03 6 1 -0.07 -0.06 -0.06 0.31 0.18 -0.13 0.32 0.18 -0.06 7 1 -0.37 -0.36 0.10 -0.00 -0.19 0.03 0.17 -0.04 -0.01 8 1 0.49 0.14 0.07 0.29 -0.09 0.27 -0.03 -0.14 0.14 9 1 0.05 0.20 -0.10 -0.21 0.10 -0.07 -0.38 0.01 -0.07 10 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 11 1 -0.29 0.06 -0.11 -0.30 0.43 0.08 0.34 0.09 -0.03 12 1 -0.01 -0.07 -0.08 0.08 0.24 0.05 -0.05 -0.20 -0.07 13 1 -0.23 -0.24 0.02 0.05 0.25 -0.03 -0.29 -0.42 0.07 14 1 0.02 0.04 -0.09 -0.23 -0.18 0.12 0.09 0.09 -0.10 16 17 18 A A A Frequencies -- 1174.5540 1254.0921 1314.3984 Red. masses -- 2.0159 1.2444 1.1886 Frc consts -- 1.6386 1.1531 1.2099 IR Inten -- 18.2501 31.2091 23.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.06 -0.02 0.02 0.03 0.00 0.02 0.05 2 6 -0.10 0.09 -0.15 0.04 -0.06 -0.02 -0.02 -0.07 -0.06 3 6 0.05 -0.05 0.15 -0.01 0.05 0.07 0.00 -0.01 -0.01 4 6 -0.04 0.02 -0.08 0.02 -0.04 -0.07 -0.01 0.04 0.05 5 1 -0.20 -0.13 0.17 -0.05 0.06 0.12 0.04 -0.05 -0.09 6 1 0.14 0.00 0.15 -0.13 -0.12 0.15 0.10 0.10 -0.11 7 1 0.31 0.13 -0.03 0.13 0.19 -0.06 -0.08 -0.14 0.05 8 1 0.09 0.00 -0.05 0.20 0.14 -0.08 -0.47 -0.15 0.01 9 1 0.31 -0.13 0.19 -0.22 -0.24 0.06 0.57 0.15 0.05 10 17 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 1 -0.13 -0.30 -0.19 -0.33 0.72 -0.00 0.07 0.51 -0.01 12 1 0.25 0.29 -0.15 0.02 -0.03 -0.06 0.09 -0.01 -0.13 13 1 -0.31 -0.03 -0.00 -0.04 -0.13 0.02 -0.05 -0.10 0.03 14 1 -0.25 -0.09 -0.14 0.07 0.06 -0.03 0.01 0.07 -0.10 19 20 21 A A A Frequencies -- 1330.2073 1394.9119 1410.0204 Red. masses -- 1.2399 1.5201 1.2295 Frc consts -- 1.2927 1.7427 1.4402 IR Inten -- 7.3972 0.8088 2.2144 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.03 -0.01 -0.02 0.01 0.02 -0.01 2 6 -0.08 -0.00 -0.01 0.12 0.04 -0.00 0.01 -0.01 0.00 3 6 -0.08 -0.02 -0.04 -0.16 -0.04 0.00 0.01 0.01 -0.00 4 6 0.03 -0.04 0.02 0.04 -0.01 0.02 -0.10 -0.08 0.04 5 1 0.11 0.11 -0.06 0.06 0.05 0.00 0.23 0.44 -0.28 6 1 -0.09 -0.04 -0.07 -0.03 0.02 -0.13 0.51 0.12 -0.20 7 1 -0.04 0.10 -0.01 -0.12 0.10 -0.01 0.40 0.36 0.07 8 1 0.61 0.16 0.06 0.36 0.10 0.04 -0.02 0.00 0.01 9 1 0.12 0.09 -0.02 0.62 0.12 0.09 -0.01 -0.02 -0.01 10 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.64 0.18 0.08 -0.55 -0.13 -0.09 -0.04 -0.00 0.00 12 1 0.11 0.11 -0.08 -0.04 0.02 0.02 -0.04 -0.10 0.04 13 1 -0.11 -0.01 0.03 0.10 -0.03 -0.00 -0.04 -0.11 -0.02 14 1 0.01 0.05 -0.12 0.05 -0.03 0.11 -0.10 -0.05 0.07 22 23 24 A A A Frequencies -- 1411.4632 1466.5874 1478.4553 Red. masses -- 1.2396 1.0681 1.0477 Frc consts -- 1.4551 1.3535 1.3492 IR Inten -- 10.3385 2.1839 13.9552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.03 0.01 -0.00 0.01 -0.02 0.01 -0.04 2 6 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.03 0.00 -0.02 3 6 0.01 0.00 0.00 0.00 0.05 -0.05 0.01 0.02 -0.01 4 6 -0.03 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 5 1 0.03 0.09 -0.06 -0.07 -0.08 0.09 -0.01 -0.05 -0.02 6 1 0.12 0.03 -0.02 -0.02 0.04 -0.20 -0.04 -0.00 -0.02 7 1 0.10 0.06 0.02 -0.11 0.19 -0.03 0.02 -0.00 0.00 8 1 -0.06 -0.02 0.02 -0.04 -0.11 0.62 -0.03 -0.04 0.19 9 1 -0.04 -0.04 -0.00 0.13 -0.62 0.03 0.04 -0.19 0.01 10 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.01 0.01 -0.03 -0.00 0.10 0.01 -0.01 12 1 0.15 0.46 -0.18 -0.05 -0.12 0.06 0.04 0.46 0.06 13 1 0.30 0.45 0.09 -0.11 0.15 -0.01 0.07 -0.49 -0.02 14 1 0.51 0.21 -0.23 -0.05 0.04 -0.18 0.28 -0.09 0.60 25 26 27 A A A Frequencies -- 1487.4307 1489.1813 1497.2266 Red. masses -- 1.0477 1.0388 1.0613 Frc consts -- 1.3657 1.3573 1.4017 IR Inten -- 0.9145 15.8338 11.6857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 3 6 0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.02 -0.03 4 6 0.01 -0.01 -0.01 0.02 -0.03 -0.03 -0.02 0.02 -0.04 5 1 -0.08 0.12 0.21 -0.17 0.35 0.51 0.11 0.37 -0.07 6 1 0.14 0.02 0.01 0.41 0.06 0.05 0.16 -0.10 0.63 7 1 -0.19 0.06 -0.04 -0.49 0.11 -0.10 0.11 -0.55 0.03 8 1 0.01 -0.02 0.07 -0.05 -0.02 -0.07 0.06 -0.01 0.21 9 1 -0.03 -0.05 -0.01 0.00 0.11 -0.02 0.13 -0.17 0.00 10 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.03 -0.05 0.01 0.04 0.03 -0.00 -0.00 -0.01 0.00 12 1 0.24 -0.15 -0.56 -0.08 0.10 0.21 -0.01 -0.03 0.01 13 1 0.56 -0.17 0.10 -0.21 0.02 -0.04 -0.01 0.02 -0.00 14 1 -0.30 -0.10 0.07 0.14 0.03 0.02 -0.02 0.00 -0.02 28 29 30 A A A Frequencies -- 3012.9013 3027.4501 3030.6364 Red. masses -- 1.0623 1.0372 1.0377 Frc consts -- 5.6815 5.6013 5.6154 IR Inten -- 25.1718 40.0567 26.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 -0.06 0.02 -0.00 0.00 0.01 0.00 -0.01 0.01 4 6 -0.01 0.01 -0.00 0.04 0.02 -0.03 0.00 0.00 -0.00 5 1 0.06 -0.02 0.04 -0.43 0.13 -0.24 -0.03 0.01 -0.02 6 1 0.01 -0.04 -0.01 0.11 -0.45 -0.11 0.01 -0.06 -0.02 7 1 -0.00 0.00 -0.01 -0.09 0.05 0.70 -0.01 0.01 0.08 8 1 -0.23 0.81 0.18 0.01 -0.03 -0.01 -0.04 0.12 0.03 9 1 0.06 -0.04 -0.45 0.01 -0.00 -0.07 0.01 -0.01 -0.11 10 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 12 1 -0.06 0.02 -0.03 -0.05 0.01 -0.03 0.37 -0.09 0.20 13 1 -0.01 0.00 0.08 -0.01 -0.00 0.06 0.08 0.00 -0.52 14 1 0.05 -0.13 -0.04 0.02 -0.07 -0.02 -0.23 0.63 0.21 31 32 33 A A A Frequencies -- 3049.0242 3084.4935 3087.1054 Red. masses -- 1.0965 1.0953 1.0997 Frc consts -- 6.0061 6.1396 6.1747 IR Inten -- 11.0073 15.2022 33.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 0.03 0.04 -0.02 0.03 0.04 2 6 -0.00 -0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.02 3 6 0.02 -0.04 -0.08 -0.00 0.00 0.00 0.00 -0.01 -0.02 4 6 0.00 0.01 0.02 0.02 0.01 0.05 -0.03 -0.01 -0.07 5 1 -0.11 0.04 -0.06 -0.34 0.10 -0.17 0.47 -0.14 0.24 6 1 0.05 -0.19 -0.04 0.04 -0.16 -0.03 -0.04 0.16 0.02 7 1 0.02 -0.01 -0.11 0.06 -0.03 -0.37 -0.08 0.04 0.52 8 1 -0.12 0.41 0.08 0.00 -0.02 -0.00 -0.02 0.05 0.01 9 1 -0.10 0.05 0.83 0.01 -0.00 -0.03 -0.03 0.01 0.21 10 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.02 0.01 -0.18 -0.06 -0.04 0.58 -0.03 -0.02 0.26 12 1 0.03 -0.01 0.02 0.03 -0.00 0.03 0.08 -0.01 0.05 13 1 0.00 -0.00 -0.02 0.06 0.01 -0.44 0.05 0.01 -0.38 14 1 -0.00 0.00 0.00 0.12 -0.32 -0.10 0.11 -0.31 -0.09 34 35 36 A A A Frequencies -- 3097.1548 3099.2595 3115.5005 Red. masses -- 1.0971 1.0984 1.1016 Frc consts -- 6.2005 6.2162 6.2998 IR Inten -- 11.1059 74.4029 37.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.03 -0.03 -0.01 -0.05 0.02 -0.07 2 6 -0.01 -0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 3 6 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 4 6 0.04 -0.05 -0.00 0.04 -0.06 -0.02 -0.00 -0.00 -0.00 5 1 -0.34 0.09 -0.19 -0.28 0.07 -0.15 0.01 -0.00 0.00 6 1 -0.11 0.50 0.12 -0.13 0.60 0.14 -0.00 0.00 0.00 7 1 0.00 -0.00 0.06 -0.02 0.00 0.20 -0.00 0.00 0.02 8 1 -0.00 0.02 0.01 -0.04 0.14 0.03 -0.00 0.02 0.00 9 1 0.01 -0.00 -0.07 -0.02 0.01 0.16 -0.00 0.00 0.05 10 17 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.05 0.03 -0.49 -0.05 -0.03 0.43 -0.04 -0.03 0.35 12 1 0.30 -0.06 0.17 -0.27 0.06 -0.15 0.66 -0.14 0.34 13 1 0.03 0.01 -0.21 -0.02 -0.01 0.16 -0.09 -0.01 0.53 14 1 0.11 -0.32 -0.10 -0.10 0.28 0.09 0.01 -0.05 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 17 and mass 34.96885 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 Molecular mass: 92.03928 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 400.426664 589.202676 915.362988 X 0.987646 0.156699 0.000027 Y -0.156692 0.987604 -0.009233 Z -0.001474 0.009115 0.999957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21630 0.14700 0.09462 Rotational constants (GHZ): 4.50705 3.06302 1.97161 Zero-point vibrational energy 321137.7 (Joules/Mol) 76.75376 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.62 302.73 333.34 359.33 464.01 (Kelvin) 545.86 658.24 811.87 1137.85 1212.25 1393.02 1446.86 1478.71 1566.44 1617.70 1689.92 1804.36 1891.13 1913.87 2006.97 2028.70 2030.78 2110.09 2127.17 2140.08 2142.60 2154.18 4334.89 4355.83 4360.41 4386.87 4437.90 4441.66 4456.11 4459.14 4482.51 Zero-point correction= 0.122315 (Hartree/Particle) Thermal correction to Energy= 0.128968 Thermal correction to Enthalpy= 0.129912 Thermal correction to Gibbs Free Energy= 0.091979 Sum of electronic and zero-point Energies= -618.018822 Sum of electronic and thermal Energies= -618.012168 Sum of electronic and thermal Enthalpies= -618.011224 Sum of electronic and thermal Free Energies= -618.049158 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.929 23.187 79.838 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 26.871 Vibrational 79.151 17.225 13.497 Vibration 1 0.607 1.937 3.193 Vibration 2 0.643 1.825 2.040 Vibration 3 0.653 1.793 1.866 Vibration 4 0.663 1.763 1.732 Vibration 5 0.708 1.630 1.297 Vibration 6 0.749 1.514 1.042 Vibration 7 0.816 1.344 0.773 Vibration 8 0.920 1.109 0.515 Q Log10(Q) Ln(Q) Total Bot 0.492930D-42 -42.307215 -97.415963 Total V=0 0.898844D+14 13.953684 32.129546 Vib (Bot) 0.853759D-55 -55.068665 -126.800287 Vib (Bot) 1 0.178838D+01 0.252460 0.581312 Vib (Bot) 2 0.943794D+00 -0.025123 -0.057847 Vib (Bot) 3 0.849501D+00 -0.070836 -0.163106 Vib (Bot) 4 0.781563D+00 -0.107036 -0.246460 Vib (Bot) 5 0.582005D+00 -0.235073 -0.541276 Vib (Bot) 6 0.476774D+00 -0.321688 -0.740714 Vib (Bot) 7 0.372546D+00 -0.428820 -0.987394 Vib (Bot) 8 0.274289D+00 -0.561791 -1.293572 Vib (V=0) 0.155681D+02 1.192235 2.745221 Vib (V=0) 1 0.235696D+01 0.372353 0.857374 Vib (V=0) 2 0.156806D+01 0.195362 0.449838 Vib (V=0) 3 0.148572D+01 0.171938 0.395902 Vib (V=0) 4 0.142781D+01 0.154672 0.356145 Vib (V=0) 5 0.126729D+01 0.102875 0.236879 Vib (V=0) 6 0.119088D+01 0.075867 0.174691 Vib (V=0) 7 0.112353D+01 0.050585 0.116476 Vib (V=0) 8 0.107029D+01 0.029503 0.067933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347067D+08 7.540414 17.362444 Rotational 0.166355D+06 5.221036 12.021880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001299 -0.000015466 -0.000003517 2 6 -0.000004904 0.000012785 0.000014551 3 6 -0.000005917 -0.000016512 -0.000000438 4 6 0.000001026 0.000000554 -0.000014142 5 1 -0.000000622 0.000003619 -0.000004858 6 1 -0.000003345 0.000002018 0.000005473 7 1 -0.000002593 0.000000988 0.000007179 8 1 -0.000001006 0.000008617 0.000001343 9 1 0.000004062 0.000009628 -0.000001665 10 17 0.000008810 -0.000010332 0.000000393 11 1 -0.000000117 -0.000003889 0.000001564 12 1 0.000004135 0.000000909 -0.000001225 13 1 0.000000169 0.000005488 -0.000006466 14 1 0.000001601 0.000001594 0.000001809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016512 RMS 0.000006536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012226 RMS 0.000004334 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 --- 0.00203 0.00277 0.00381 0.03136 0.03473 Eigenvalues --- 0.03805 0.04325 0.04483 0.04512 0.04532 Eigenvalues --- 0.05235 0.07343 0.08546 0.10543 0.12091 Eigenvalues --- 0.12321 0.13077 0.13798 0.14082 0.15261 Eigenvalues --- 0.16007 0.17676 0.20277 0.22695 0.27853 Eigenvalues --- 0.29381 0.31379 0.32303 0.33032 0.33190 Eigenvalues --- 0.33322 0.33526 0.33635 0.34061 0.34304 Eigenvalues --- 0.34468 Angle between quadratic step and forces= 60.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86431 0.00001 0.00000 0.00004 0.00004 2.86435 R2 2.05972 -0.00000 0.00000 -0.00001 -0.00001 2.05971 R3 2.06280 0.00001 0.00000 0.00003 0.00003 2.06282 R4 2.06679 -0.00000 0.00000 -0.00001 -0.00001 2.06678 R5 2.87361 -0.00001 0.00000 -0.00002 -0.00002 2.87359 R6 3.52492 -0.00001 0.00000 -0.00013 -0.00013 3.52480 R7 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R8 2.88601 -0.00001 0.00000 -0.00003 -0.00003 2.88598 R9 2.07163 -0.00001 0.00000 -0.00002 -0.00002 2.07161 R10 2.06729 0.00001 0.00000 0.00003 0.00003 2.06733 R11 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R12 2.06204 0.00000 0.00000 0.00002 0.00002 2.06205 R13 2.06593 0.00000 0.00000 0.00001 0.00001 2.06595 A1 1.94525 0.00000 0.00000 0.00003 0.00003 1.94528 A2 1.93939 0.00000 0.00000 0.00001 0.00001 1.93940 A3 1.90079 -0.00000 0.00000 -0.00001 -0.00001 1.90078 A4 1.89865 -0.00000 0.00000 -0.00005 -0.00005 1.89860 A5 1.88862 0.00000 0.00000 0.00003 0.00003 1.88865 A6 1.88966 -0.00000 0.00000 -0.00001 -0.00001 1.88966 A7 1.98903 -0.00001 0.00000 -0.00005 -0.00005 1.98897 A8 1.88987 0.00001 0.00000 0.00007 0.00007 1.88994 A9 1.93561 0.00000 0.00000 -0.00002 -0.00002 1.93559 A10 1.91568 -0.00000 0.00000 -0.00002 -0.00002 1.91566 A11 1.93230 0.00000 0.00000 -0.00001 -0.00001 1.93229 A12 1.79036 -0.00000 0.00000 0.00004 0.00004 1.79040 A13 2.01108 -0.00000 0.00000 0.00001 0.00001 2.01109 A14 1.84818 0.00000 0.00000 0.00004 0.00004 1.84822 A15 1.90298 0.00000 0.00000 -0.00001 -0.00001 1.90298 A16 1.90690 0.00000 0.00000 0.00002 0.00002 1.90692 A17 1.93019 -0.00000 0.00000 -0.00005 -0.00005 1.93014 A18 1.85673 -0.00000 0.00000 -0.00002 -0.00002 1.85671 A19 1.92749 -0.00001 0.00000 -0.00005 -0.00005 1.92743 A20 1.94538 0.00001 0.00000 0.00003 0.00003 1.94542 A21 1.93888 0.00001 0.00000 0.00007 0.00007 1.93895 A22 1.88329 0.00000 0.00000 -0.00001 -0.00001 1.88327 A23 1.88121 0.00000 0.00000 0.00001 0.00001 1.88122 A24 1.88529 -0.00001 0.00000 -0.00006 -0.00006 1.88524 D1 -3.12342 0.00000 0.00000 -0.00006 -0.00006 -3.12348 D2 -0.98638 -0.00000 0.00000 -0.00007 -0.00007 -0.98644 D3 0.96527 0.00000 0.00000 0.00001 0.00001 0.96527 D4 -1.00262 0.00000 0.00000 -0.00010 -0.00010 -1.00272 D5 1.13442 -0.00000 0.00000 -0.00010 -0.00010 1.13432 D6 3.08607 0.00000 0.00000 -0.00003 -0.00003 3.08604 D7 1.07742 0.00000 0.00000 -0.00010 -0.00010 1.07732 D8 -3.06872 -0.00000 0.00000 -0.00011 -0.00011 -3.06883 D9 -1.11707 0.00000 0.00000 -0.00004 -0.00004 -1.11711 D10 -3.04269 0.00000 0.00000 0.00002 0.00002 -3.04266 D11 -0.93297 0.00000 0.00000 0.00009 0.00009 -0.93288 D12 1.05857 0.00000 0.00000 0.00008 0.00008 1.05866 D13 1.11768 -0.00000 0.00000 -0.00002 -0.00002 1.11766 D14 -3.05580 -0.00000 0.00000 0.00005 0.00005 -3.05575 D15 -1.06425 -0.00000 0.00000 0.00004 0.00004 -1.06421 D16 -0.84644 -0.00000 0.00000 -0.00005 -0.00005 -0.84649 D17 1.26327 0.00000 0.00000 0.00002 0.00002 1.26329 D18 -3.02837 0.00000 0.00000 0.00001 0.00001 -3.02836 D19 3.07921 0.00000 0.00000 -0.00004 -0.00004 3.07917 D20 -1.11071 -0.00000 0.00000 -0.00007 -0.00007 -1.11078 D21 0.99279 0.00000 0.00000 -0.00007 -0.00007 0.99273 D22 1.00178 -0.00000 0.00000 -0.00012 -0.00012 1.00166 D23 3.09504 -0.00000 0.00000 -0.00014 -0.00014 3.09490 D24 -1.08464 -0.00000 0.00000 -0.00014 -0.00014 -1.08478 D25 -1.03626 0.00000 0.00000 -0.00008 -0.00008 -1.03634 D26 1.05701 -0.00000 0.00000 -0.00010 -0.00010 1.05690 D27 -3.12267 -0.00000 0.00000 -0.00010 -0.00010 -3.12278 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.971970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0 ! ! R2 R(1,12) 1.09 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5207 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8653 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4548 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1188 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9071 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.7845 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.21 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.2697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9627 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2814 -DE/DX = 0.0 ! ! A9 A(1,2,11) 110.9025 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.7603 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.7124 -DE/DX = 0.0 ! ! A12 A(10,2,11) 102.5801 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2261 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.8927 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0329 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2573 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.5918 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.383 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4368 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4623 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0896 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9043 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7851 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.0192 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.9588 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.5152 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.3059 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.4459 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.9976 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.8187 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 61.7319 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -175.8246 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.0035 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.3331 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -53.4554 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 60.6518 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 64.0381 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -175.0842 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -60.9769 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -48.4975 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 72.3802 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -173.5125 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.4255 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -63.6392 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 56.8827 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.3976 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 177.3328 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.1452 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -59.3733 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 60.562 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -178.9161 -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 0.126216D+01 0.320808D+01 0.107010D+02 x 0.762874D+00 0.193903D+01 0.646792D+01 y -0.932456D+00 -0.237007D+01 -0.790569D+01 z -0.376286D+00 -0.956424D+00 -0.319029D+01 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 0.823563D+02 0.122039D+02 0.135787D+02 aniso 0.176217D+02 0.261127D+01 0.290543D+01 xx 0.832118D+02 0.123307D+02 0.137198D+02 yx -0.919074D+01 -0.136193D+01 -0.151535D+01 yy 0.811729D+02 0.120286D+02 0.133836D+02 zx -0.689066D+00 -0.102109D+00 -0.113612D+00 zy 0.417656D+01 0.618903D+00 0.688622D+00 zz 0.826843D+02 0.122526D+02 0.136328D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04728298 0.01161563 0.17341020 6 1.72387904 2.08112734 -0.71225140 6 4.36243731 1.92053783 0.41463681 6 6.11454525 4.11899301 -0.23801364 1 7.92045535 3.91547164 0.73884019 1 6.49521366 4.20495510 -2.26278429 1 5.28758462 5.92372589 0.33396389 1 4.09862886 1.84342236 2.46795729 1 5.22016661 0.12047746 -0.13106127 17 1.91926301 1.93930632 -4.22889585 1 0.90384969 3.93992657 -0.38346164 1 -1.90212819 0.17992170 -0.70616806 1 0.72119983 -1.85551095 -0.24897159 1 -0.28681635 0.16575669 2.22047350 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126216D+01 0.320808D+01 0.107010D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126216D+01 0.320808D+01 0.107010D+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 0.823563D+02 0.122039D+02 0.135787D+02 aniso 0.176217D+02 0.261127D+01 0.290543D+01 xx 0.793725D+02 0.117618D+02 0.130868D+02 yx 0.446174D+01 0.661161D+00 0.735641D+00 yy 0.753483D+02 0.111655D+02 0.124233D+02 zx 0.118404D+01 0.175457D+00 0.195222D+00 zy -0.180925D+01 -0.268103D+00 -0.298304D+00 zz 0.923481D+02 0.136846D+02 0.152262D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H9Cl1\ESSELMAN\19-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H9Cl (S)-2-chlorobutane (EtOH)\\0,1\C,0.0353705986,-0. 0799630123,-0.0379399346\C,0.0488790074,-0.0460085746,1.4773487621\C,1 .4418637652,0.0429810356,2.0807171764\C,1.4991831415,-0.0571726318,3.6 035607304\H,2.535376924,-0.0479261368,3.947496095\H,0.9806721719,0.777 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THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 16 minutes 21.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.2 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 14:34:41 2025.