Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122253/Gau-1317036.inp" -scrdir="/scratch/webmo-1704971/122253/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1317037. 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 9-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ------------------------ C7H5OCl benzoyl chloride ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 Cl 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.275 B9 1.76 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.275 estimate D2E/DX2 ! ! R14 R(8,10) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 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= 73 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 3.800985 0.000000 -2.045000 10 17 0 5.325190 0.000000 0.110000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 0.000000 1.969500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 4.316192 5.146350 4.906957 3.717006 2.441460 10 Cl 5.326326 5.485031 4.566004 3.145697 2.860000 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 2.892649 2.578783 1.275000 0.000000 10 Cl 4.173340 4.516345 1.760000 2.639550 0.000000 11 H 3.454536 4.355242 2.767081 4.033371 2.668486 12 H 3.939000 5.029000 4.750285 5.863663 5.143424 13 H 3.454536 4.355242 5.479000 6.215367 6.539119 14 H 2.184034 2.514500 4.750285 4.976402 6.303282 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470848 2.232319 0.000000 2 6 0 -0.237195 2.944569 0.000000 3 6 0 0.996458 2.232319 0.000000 4 6 0 0.996458 0.807819 -0.000000 5 6 0 -0.237195 0.095569 0.000000 6 6 0 -1.470848 0.807819 0.000000 7 1 0 -2.414816 0.262819 0.000000 8 6 0 -0.237195 -1.444431 -0.000000 9 8 0 -1.341377 -2.081931 -0.000000 10 17 0 1.287010 -2.324431 -0.000000 11 1 0 1.940426 0.262819 -0.000000 12 1 0 1.940426 2.777319 0.000000 13 1 0 -0.237195 4.034569 0.000000 14 1 0 -2.414816 2.777319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0507696 0.8836647 0.6851957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.5637410299 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 3.30D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.300097496 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -101.57713 -19.14691 -10.33839 -10.22997 -10.21401 Alpha occ. eigenvalues -- -10.21367 -10.21359 -10.20987 -10.20971 -9.49163 Alpha occ. eigenvalues -- -7.25570 -7.24726 -7.24587 -1.04741 -0.88116 Alpha occ. eigenvalues -- -0.86650 -0.77932 -0.76880 -0.65734 -0.63161 Alpha occ. eigenvalues -- -0.58154 -0.53643 -0.49709 -0.48146 -0.46425 Alpha occ. eigenvalues -- -0.44965 -0.44763 -0.43548 -0.38766 -0.38219 Alpha occ. eigenvalues -- -0.37583 -0.34092 -0.33562 -0.29630 -0.28350 Alpha occ. eigenvalues -- -0.27930 Alpha virt. eigenvalues -- -0.09674 -0.04588 -0.01189 -0.00777 0.00160 Alpha virt. eigenvalues -- 0.01458 0.02242 0.03557 0.04383 0.04567 Alpha virt. eigenvalues -- 0.05443 0.06864 0.07231 0.07807 0.07952 Alpha virt. eigenvalues -- 0.09126 0.10325 0.11059 0.11355 0.11628 Alpha virt. eigenvalues -- 0.12123 0.13096 0.13943 0.14513 0.14929 Alpha virt. eigenvalues -- 0.15956 0.16080 0.16884 0.17953 0.18058 Alpha virt. eigenvalues -- 0.18546 0.19065 0.19897 0.20237 0.21418 Alpha virt. eigenvalues -- 0.21933 0.22449 0.22740 0.23494 0.23793 Alpha virt. eigenvalues -- 0.25023 0.26253 0.26880 0.27701 0.28803 Alpha virt. eigenvalues -- 0.28804 0.30062 0.31052 0.31766 0.33450 Alpha virt. eigenvalues -- 0.36298 0.38710 0.40586 0.42048 0.42699 Alpha virt. eigenvalues -- 0.44148 0.45413 0.45703 0.46051 0.46652 Alpha virt. eigenvalues -- 0.48364 0.49392 0.49744 0.50465 0.51536 Alpha virt. eigenvalues -- 0.52341 0.52629 0.54883 0.56665 0.57150 Alpha virt. eigenvalues -- 0.58432 0.58821 0.60111 0.61040 0.61262 Alpha virt. eigenvalues -- 0.62276 0.64495 0.65487 0.66015 0.67512 Alpha virt. eigenvalues -- 0.68376 0.71131 0.72873 0.73020 0.73262 Alpha virt. eigenvalues -- 0.74854 0.75539 0.76853 0.77677 0.78274 Alpha virt. eigenvalues -- 0.79807 0.80688 0.80692 0.81166 0.83990 Alpha virt. eigenvalues -- 0.84526 0.85349 0.93260 0.95115 0.95354 Alpha virt. eigenvalues -- 0.99963 1.01122 1.03235 1.06240 1.09152 Alpha virt. eigenvalues -- 1.10550 1.13555 1.13795 1.15093 1.17980 Alpha virt. eigenvalues -- 1.20068 1.20233 1.21913 1.24067 1.24297 Alpha virt. eigenvalues -- 1.25569 1.28149 1.28359 1.28708 1.29927 Alpha virt. eigenvalues -- 1.30783 1.34209 1.42394 1.45907 1.46659 Alpha virt. eigenvalues -- 1.49888 1.51665 1.51899 1.56825 1.57922 Alpha virt. eigenvalues -- 1.61404 1.64030 1.67159 1.69019 1.71384 Alpha virt. eigenvalues -- 1.72381 1.74314 1.83203 1.86857 1.91253 Alpha virt. eigenvalues -- 1.91771 1.97874 2.04389 2.13236 2.19113 Alpha virt. eigenvalues -- 2.25181 2.26907 2.28665 2.29114 2.36151 Alpha virt. eigenvalues -- 2.36360 2.41343 2.44968 2.47669 2.47999 Alpha virt. eigenvalues -- 2.53197 2.59507 2.59783 2.59967 2.60635 Alpha virt. eigenvalues -- 2.65642 2.69920 2.70740 2.72195 2.73456 Alpha virt. eigenvalues -- 2.74116 2.79059 2.80179 2.80200 2.80820 Alpha virt. eigenvalues -- 2.84008 2.87043 2.90648 3.00368 3.01777 Alpha virt. eigenvalues -- 3.04791 3.08856 3.10226 3.12214 3.13413 Alpha virt. eigenvalues -- 3.23641 3.27740 3.28063 3.28956 3.30012 Alpha virt. eigenvalues -- 3.30929 3.31331 3.32282 3.34798 3.37286 Alpha virt. eigenvalues -- 3.37495 3.40405 3.43305 3.47361 3.48405 Alpha virt. eigenvalues -- 3.50803 3.52455 3.53888 3.54153 3.55168 Alpha virt. eigenvalues -- 3.56717 3.61291 3.65272 3.68208 3.69137 Alpha virt. eigenvalues -- 3.70997 3.71987 3.73052 3.75868 3.82466 Alpha virt. eigenvalues -- 3.85621 3.88829 3.89341 3.92348 3.97890 Alpha virt. eigenvalues -- 4.00488 4.05767 4.10446 4.44111 4.44373 Alpha virt. eigenvalues -- 4.54323 4.72086 4.74421 5.02746 5.13829 Alpha virt. eigenvalues -- 5.22380 5.85007 6.76495 6.83026 6.97123 Alpha virt. eigenvalues -- 7.17592 7.21478 9.83484 23.64133 23.77911 Alpha virt. eigenvalues -- 23.89264 23.93360 23.99954 24.03436 24.04188 Alpha virt. eigenvalues -- 25.82952 26.13877 27.21826 49.95285 215.83279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754840 0.400386 0.143680 -0.359189 -0.359271 0.045511 2 C 0.400386 5.315302 0.351233 0.122635 -0.570193 0.164760 3 C 0.143680 0.351233 5.907045 -0.008299 -0.168227 -0.255078 4 C -0.359189 0.122635 -0.008299 8.773491 -0.610275 -2.070604 5 C -0.359271 -0.570193 -0.168227 -0.610275 7.614730 0.109703 6 C 0.045511 0.164760 -0.255078 -2.070604 0.109703 8.014417 7 H -0.053936 0.025414 -0.005677 0.007374 -0.071268 0.429733 8 C 0.194778 -0.050252 0.106548 0.436543 -0.825747 -0.339550 9 O 0.029709 -0.005917 -0.010852 -0.073370 0.026199 -0.038826 10 Cl 0.004547 -0.025153 -0.119966 0.194666 -0.113474 -0.177847 11 H -0.004916 0.026615 -0.049069 0.435378 -0.050148 0.004475 12 H 0.018771 -0.067645 0.408628 -0.035372 0.021220 -0.011204 13 H -0.067379 0.423369 -0.061720 0.020344 -0.001479 0.022494 14 H 0.416821 -0.067859 0.015502 0.000345 0.032508 -0.059902 7 8 9 10 11 12 1 C -0.053936 0.194778 0.029709 0.004547 -0.004916 0.018771 2 C 0.025414 -0.050252 -0.005917 -0.025153 0.026615 -0.067645 3 C -0.005677 0.106548 -0.010852 -0.119966 -0.049069 0.408628 4 C 0.007374 0.436543 -0.073370 0.194666 0.435378 -0.035372 5 C -0.071268 -0.825747 0.026199 -0.113474 -0.050148 0.021220 6 C 0.429733 -0.339550 -0.038826 -0.177847 0.004475 -0.011204 7 H 0.522634 0.007129 0.006314 0.000807 -0.000289 0.000072 8 C 0.007129 5.933736 0.367071 0.405273 -0.034931 0.002561 9 O 0.006314 0.367071 8.120720 -0.050528 -0.000097 0.000020 10 Cl 0.000807 0.405273 -0.050528 16.731854 -0.008065 0.000524 11 H -0.000289 -0.034931 -0.000097 -0.008065 0.546048 -0.004702 12 H 0.000072 0.002561 0.000020 0.000524 -0.004702 0.570293 13 H -0.000295 0.000821 0.000002 -0.000026 -0.000319 -0.004536 14 H -0.004401 0.000746 0.000048 0.000184 0.000070 -0.000327 13 14 1 C -0.067379 0.416821 2 C 0.423369 -0.067859 3 C -0.061720 0.015502 4 C 0.020344 0.000345 5 C -0.001479 0.032508 6 C 0.022494 -0.059902 7 H -0.000295 -0.004401 8 C 0.000821 0.000746 9 O 0.000002 0.000048 10 Cl -0.000026 0.000184 11 H -0.000319 0.000070 12 H -0.004536 -0.000327 13 H 0.570253 -0.004434 14 H -0.004434 0.566802 Mulliken charges: 1 1 C -0.164353 2 C -0.042695 3 C -0.253747 4 C -0.833667 5 C 0.965723 6 C 0.161917 7 H 0.136389 8 C -0.204727 9 O -0.370493 10 Cl 0.157204 11 H 0.139950 12 H 0.101698 13 H 0.102904 14 H 0.103897 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060456 2 C 0.060209 3 C -0.152050 4 C -0.693717 5 C 0.965723 6 C 0.298306 8 C -0.204727 9 O -0.370493 10 Cl 0.157204 Electronic spatial extent (au): = 1527.5945 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1905 Y= 3.7998 Z= 0.0000 Tot= 3.9819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3342 YY= -58.0182 ZZ= -61.8881 XY= -4.6405 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0793 YY= 0.3953 ZZ= -3.4746 XY= -4.6405 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2478 YYY= 25.0740 ZZZ= -0.0000 XYY= 9.8505 XXY= 7.3212 XXZ= 0.0000 XZZ= 1.0219 YZZ= -13.2781 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.2488 YYYY= -1365.6981 ZZZZ= -71.6186 XXXY= 75.9008 XXXZ= 0.0000 YYYX= 62.0389 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -311.1723 XXZZ= -107.3538 YYZZ= -268.7506 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 35.5877 N-N= 4.515637410299D+02 E-N=-2.799867495060D+03 KE= 8.019894100185D+02 Symmetry A' KE= 7.461000339927D+02 Symmetry A" KE= 5.588937602573D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024348914 0.000000000 0.010872049 2 6 0.021478954 0.000000000 -0.010999327 3 6 0.000952721 0.000000000 -0.024162070 4 6 -0.023535175 -0.000000000 -0.004819957 5 6 0.013669351 0.000000000 0.010839147 6 6 -0.006472235 -0.000000000 0.017110977 7 1 0.002028795 0.000000000 0.005995985 8 6 -0.042718660 -0.000000000 -0.099924241 9 8 0.006521584 -0.000000000 0.101520630 10 17 -0.000364761 -0.000000000 0.002361822 11 1 -0.005642765 -0.000000000 -0.003139335 12 1 0.000383390 0.000000000 -0.005260098 13 1 0.004279789 0.000000000 -0.002384529 14 1 0.005070099 0.000000000 0.001988946 ------------------------------------------------------------------- Cartesian Forces: Max 0.101520630 RMS 0.024602520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101520539 RMS 0.016410747 Search for a local minimum. Step number 1 out of a maximum of 73 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 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.29539 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-2.99728114D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05155062 RMS(Int)= 0.00044193 Iteration 2 RMS(Cart)= 0.00067280 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001051 ClnCor: largest displacement from symmetrization is 2.97D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02683 0.00000 -0.06025 -0.06023 2.63168 R2 2.69191 -0.03272 0.00000 -0.07317 -0.07317 2.61875 R3 2.05980 -0.00539 0.00000 -0.01424 -0.01424 2.04556 R4 2.69191 -0.02877 0.00000 -0.06447 -0.06446 2.62745 R5 2.05980 -0.00490 0.00000 -0.01296 -0.01296 2.04685 R6 2.69191 -0.03119 0.00000 -0.06953 -0.06954 2.62237 R7 2.05980 -0.00526 0.00000 -0.01391 -0.01391 2.04589 R8 2.69191 -0.02394 0.00000 -0.05310 -0.05312 2.63880 R9 2.05980 -0.00646 0.00000 -0.01708 -0.01708 2.04273 R10 2.69191 -0.02646 0.00000 -0.05884 -0.05885 2.63306 R11 2.91018 -0.03364 0.00000 -0.10675 -0.10675 2.80343 R12 2.05980 -0.00600 0.00000 -0.01586 -0.01586 2.04394 R13 2.40940 -0.10152 0.00000 -0.13076 -0.13076 2.27864 R14 3.32592 0.00086 0.00000 0.00266 0.00266 3.32858 A1 2.09440 0.00110 0.00000 0.00366 0.00369 2.09808 A2 2.09440 0.00029 0.00000 0.00257 0.00256 2.09696 A3 2.09440 -0.00139 0.00000 -0.00624 -0.00625 2.08815 A4 2.09440 0.00113 0.00000 0.00357 0.00360 2.09799 A5 2.09440 -0.00049 0.00000 -0.00138 -0.00139 2.09300 A6 2.09440 -0.00064 0.00000 -0.00219 -0.00221 2.09219 A7 2.09440 -0.00050 0.00000 -0.00211 -0.00210 2.09229 A8 2.09440 0.00064 0.00000 0.00313 0.00313 2.09753 A9 2.09440 -0.00015 0.00000 -0.00102 -0.00103 2.09337 A10 2.09440 -0.00109 0.00000 -0.00340 -0.00343 2.09096 A11 2.09440 0.00044 0.00000 0.00115 0.00116 2.09555 A12 2.09440 0.00065 0.00000 0.00226 0.00227 2.09667 A13 2.09440 0.00126 0.00000 0.00557 0.00554 2.09993 A14 2.09440 0.00942 0.00000 0.03312 0.03313 2.12753 A15 2.09440 -0.01068 0.00000 -0.03869 -0.03867 2.05572 A16 2.09440 -0.00191 0.00000 -0.00729 -0.00729 2.08710 A17 2.09440 0.00304 0.00000 0.01464 0.01464 2.10904 A18 2.09440 -0.00114 0.00000 -0.00735 -0.00735 2.08704 A19 2.09440 0.01294 0.00000 0.04624 0.04624 2.14063 A20 2.09440 -0.01018 0.00000 -0.03635 -0.03635 2.05805 A21 2.09440 -0.00277 0.00000 -0.00989 -0.00989 2.08451 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.101521 0.000450 NO RMS Force 0.016411 0.000300 NO Maximum Displacement 0.167915 0.001800 NO RMS Displacement 0.051761 0.001200 NO Predicted change in Energy=-1.589283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052612 -0.000000 0.006018 2 6 0 0.049283 -0.000000 1.398641 3 6 0 1.249211 -0.000000 2.101034 4 6 0 2.453681 -0.000000 1.411859 5 6 0 2.454316 -0.000000 0.015466 6 6 0 1.251833 -0.000000 -0.688432 7 1 0 1.266267 -0.000000 -1.769944 8 6 0 3.714153 0.000000 -0.767871 9 8 0 3.730500 0.000000 -1.973567 10 17 0 5.236334 0.000000 0.118425 11 1 0 3.388347 0.000000 1.954890 12 1 0 1.246117 -0.000000 3.183667 13 1 0 -0.890789 -0.000000 1.936660 14 1 0 -0.882138 -0.000000 -0.539847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392627 0.000000 3 C 2.412662 1.390389 0.000000 4 C 2.782359 2.404434 1.387700 0.000000 5 C 2.401723 2.774410 2.408707 1.396392 0.000000 6 C 1.385782 2.408733 2.789467 2.419847 1.393355 7 H 2.151046 3.394256 3.871015 3.396148 2.144563 8 C 3.742431 4.257352 3.782401 2.517938 1.483512 9 O 4.176795 4.992308 4.770656 3.618200 2.363239 10 Cl 5.184941 5.342700 4.452851 3.068570 2.783922 11 H 3.863319 3.385078 2.144122 1.080964 2.152621 12 H 3.394394 2.149123 1.082638 2.144183 3.390758 13 H 2.148810 1.083144 2.146303 3.385395 3.857553 14 H 1.082463 2.150646 3.393656 3.864822 3.382351 6 7 8 9 10 6 C 0.000000 7 H 1.081608 0.000000 8 C 2.463602 2.645051 0.000000 9 O 2.792018 2.472631 1.205806 0.000000 10 Cl 4.065374 4.396290 1.761407 2.577589 0.000000 11 H 3.398800 4.286912 2.742186 3.943329 2.605314 12 H 3.872103 4.953652 4.658955 5.724441 5.031654 13 H 3.388500 4.288566 5.340410 6.053609 6.391213 14 H 2.139138 2.475638 4.601944 4.830319 6.153781 11 12 13 14 11 H 0.000000 12 H 2.469624 0.000000 13 H 4.279174 2.474144 0.000000 14 H 4.945782 4.288826 2.476522 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478809 2.133436 0.000000 2 6 0 2.574815 1.274263 0.000000 3 6 0 2.384023 -0.102973 0.000000 4 6 0 1.097301 -0.622644 0.000000 5 6 0 0.000000 0.240978 0.000000 6 6 0 0.191192 1.621153 0.000000 7 1 0 -0.667301 2.279079 -0.000000 8 6 0 -1.394952 -0.263915 -0.000000 9 8 0 -2.352178 0.469357 -0.000000 10 17 0 -1.640700 -2.008094 -0.000000 11 1 0 0.945476 -1.692892 0.000000 12 1 0 3.236380 -0.770502 0.000000 13 1 0 3.579185 1.679779 0.000000 14 1 0 1.628460 3.205504 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1804377 0.9344984 0.7222746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.8489252863 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.61D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.827513 -0.000000 -0.000000 0.561447 Ang= 68.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.317074877 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787587 -0.000000000 -0.000393486 2 6 -0.000918253 -0.000000000 0.000256906 3 6 -0.000079298 -0.000000000 0.000236829 4 6 -0.002555886 -0.000000000 0.001460453 5 6 0.011516743 0.000000000 0.007612247 6 6 -0.004322919 -0.000000000 -0.001297500 7 1 0.000820266 0.000000000 0.000121058 8 6 -0.019359920 0.000000000 -0.034494864 9 8 0.004437823 -0.000000000 0.018416241 10 17 0.012305360 0.000000000 0.008215846 11 1 -0.000172566 0.000000000 -0.000422115 12 1 0.000016164 -0.000000000 0.000247720 13 1 -0.000353884 -0.000000000 0.000044329 14 1 -0.000546042 -0.000000000 -0.000003664 ------------------------------------------------------------------- Cartesian Forces: Max 0.034494864 RMS 0.007504322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018354328 RMS 0.003462884 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-02 DEPred=-1.59D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3778D-01 Trust test= 1.07D+00 RLast= 2.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01297 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.21999 0.22001 0.22932 0.23689 Eigenvalues --- 0.25000 0.25009 0.28248 0.30365 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34932 0.38285 Eigenvalues --- 0.38350 0.41725 0.41790 0.41790 0.48308 Eigenvalues --- 0.66966 RFO step: Lambda=-2.00206518D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07639. Iteration 1 RMS(Cart)= 0.00854830 RMS(Int)= 0.00009585 Iteration 2 RMS(Cart)= 0.00017647 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000313 ClnCor: largest displacement from symmetrization is 9.36D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63168 0.00019 -0.00460 0.00205 -0.00255 2.62913 R2 2.61875 0.00110 -0.00559 0.00497 -0.00062 2.61813 R3 2.04556 0.00047 -0.00109 0.00192 0.00083 2.04639 R4 2.62745 0.00099 -0.00492 0.00416 -0.00077 2.62668 R5 2.04685 0.00033 -0.00099 0.00143 0.00044 2.04729 R6 2.62237 0.00141 -0.00531 0.00551 0.00020 2.62257 R7 2.04589 0.00025 -0.00106 0.00121 0.00015 2.04604 R8 2.63880 0.00164 -0.00406 0.00585 0.00180 2.64060 R9 2.04273 -0.00036 -0.00130 -0.00056 -0.00186 2.04087 R10 2.63306 0.00492 -0.00450 0.01451 0.01001 2.64307 R11 2.80343 0.00193 -0.00815 0.01127 0.00312 2.80655 R12 2.04394 -0.00011 -0.00121 0.00018 -0.00103 2.04291 R13 2.27864 -0.01835 -0.00999 -0.02385 -0.03383 2.24481 R14 3.32858 0.01477 0.00020 0.05334 0.05355 3.38212 A1 2.09808 -0.00025 0.00028 -0.00177 -0.00150 2.09658 A2 2.09696 -0.00016 0.00020 -0.00123 -0.00103 2.09592 A3 2.08815 0.00040 -0.00048 0.00301 0.00253 2.09068 A4 2.09799 -0.00025 0.00027 -0.00236 -0.00210 2.09589 A5 2.09300 -0.00001 -0.00011 0.00022 0.00012 2.09313 A6 2.09219 0.00027 -0.00017 0.00214 0.00198 2.09417 A7 2.09229 0.00091 -0.00016 0.00367 0.00351 2.09580 A8 2.09753 -0.00044 0.00024 -0.00185 -0.00161 2.09592 A9 2.09337 -0.00047 -0.00008 -0.00183 -0.00190 2.09146 A10 2.09096 0.00091 -0.00026 0.00442 0.00416 2.09513 A11 2.09555 -0.00017 0.00009 -0.00029 -0.00020 2.09535 A12 2.09667 -0.00074 0.00017 -0.00413 -0.00396 2.09271 A13 2.09993 -0.00298 0.00042 -0.01262 -0.01219 2.08775 A14 2.12753 0.00594 0.00253 0.02378 0.02631 2.15384 A15 2.05572 -0.00295 -0.00295 -0.01116 -0.01412 2.04160 A16 2.08710 0.00166 -0.00056 0.00867 0.00811 2.09521 A17 2.10904 0.00001 0.00112 0.00057 0.00169 2.11073 A18 2.08704 -0.00167 -0.00056 -0.00924 -0.00980 2.07724 A19 2.14063 0.00813 0.00353 0.03276 0.03630 2.17693 A20 2.05805 -0.00558 -0.00278 -0.02228 -0.02506 2.03299 A21 2.08451 -0.00255 -0.00076 -0.01048 -0.01124 2.07327 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018354 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.044449 0.001800 NO RMS Displacement 0.008451 0.001200 NO Predicted change in Energy=-1.137314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050048 -0.000000 0.008760 2 6 0 0.045223 -0.000000 1.400027 3 6 0 1.245515 -0.000000 2.100988 4 6 0 2.451788 -0.000000 1.414764 5 6 0 2.461719 -0.000000 0.017455 6 6 0 1.250771 -0.000000 -0.682431 7 1 0 1.269815 0.000000 -1.763324 8 6 0 3.707300 0.000000 -0.791393 9 8 0 3.743166 0.000000 -1.978753 10 17 0 5.249081 0.000000 0.117501 11 1 0 3.384138 -0.000000 1.959813 12 1 0 1.241784 -0.000000 3.183700 13 1 0 -0.895567 -0.000000 1.937265 14 1 0 -0.885056 -0.000000 -0.537370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391275 0.000000 3 C 2.409681 1.389981 0.000000 4 C 2.783021 2.406610 1.387804 0.000000 5 C 2.411687 2.784054 2.412522 1.397344 0.000000 6 C 1.385454 2.406237 2.783424 2.416747 1.398655 7 H 2.151305 3.392111 3.864389 3.390767 2.142851 8 C 3.743760 4.267685 3.798191 2.538393 1.485163 9 O 4.193963 5.009085 4.783571 3.630925 2.372120 10 Cl 5.200171 5.359572 4.467971 3.083463 2.789157 11 H 3.863000 3.385516 2.143278 1.079980 2.150258 12 H 3.391236 2.147848 1.082718 2.143185 3.393132 13 H 2.147863 1.083378 2.147332 3.387888 3.867432 14 H 1.082902 2.149169 3.391205 3.865922 3.392453 6 7 8 9 10 6 C 0.000000 7 H 1.081061 0.000000 8 C 2.458945 2.624116 0.000000 9 O 2.809356 2.482715 1.187902 0.000000 10 Cl 4.077545 4.401370 1.789742 2.581097 0.000000 11 H 3.395984 4.281601 2.770120 3.954896 2.621474 12 H 3.866141 4.947103 4.677620 5.736535 5.045791 13 H 3.386676 4.287568 5.350883 6.070670 6.408450 14 H 2.140748 2.479200 4.599377 4.847476 6.168995 11 12 13 14 11 H 0.000000 12 H 2.467302 0.000000 13 H 4.279764 2.474241 0.000000 14 H 4.945902 4.286002 2.474657 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485787 2.135274 -0.000000 2 6 0 2.581556 1.277989 -0.000000 3 6 0 2.389255 -0.098626 -0.000000 4 6 0 1.103675 -0.621390 0.000000 5 6 0 0.000000 0.235624 -0.000000 6 6 0 0.199741 1.619943 -0.000000 7 1 0 -0.661043 2.273964 -0.000000 8 6 0 -1.406224 -0.242122 0.000000 9 8 0 -2.361045 0.464581 -0.000000 10 17 0 -1.646556 -2.015654 0.000000 11 1 0 0.954743 -1.691051 0.000000 12 1 0 3.241989 -0.765801 0.000000 13 1 0 3.585802 1.684436 -0.000000 14 1 0 1.635574 3.207767 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1740688 0.9282512 0.7182114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 461.9808990815 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.62D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000145 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.318485913 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790582 -0.000000000 -0.001229288 2 6 -0.000846105 -0.000000000 0.000735354 3 6 0.000111977 0.000000000 0.000491613 4 6 0.000461581 0.000000000 -0.000274532 5 6 0.003000936 0.000000000 0.003273809 6 6 -0.000601708 -0.000000000 -0.000861316 7 1 0.000025876 0.000000000 -0.000541642 8 6 -0.010787699 -0.000000000 -0.004335994 9 8 0.001019920 0.000000000 -0.003526141 10 17 0.007891866 0.000000000 0.005974189 11 1 0.000505918 0.000000000 0.000162069 12 1 0.000213365 0.000000000 0.000171947 13 1 -0.000102448 -0.000000000 0.000107821 14 1 -0.000102898 -0.000000000 -0.000147890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010787699 RMS 0.002545259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009832429 RMS 0.001480353 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-03 DEPred=-1.14D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 8.4853D-01 2.5954D-01 Trust test= 1.24D+00 RLast= 8.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01291 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14621 0.16000 0.16000 0.16004 Eigenvalues --- 0.16026 0.16171 0.22000 0.22029 0.23792 Eigenvalues --- 0.25008 0.25406 0.27471 0.29639 0.34812 Eigenvalues --- 0.34813 0.34813 0.34843 0.34927 0.38258 Eigenvalues --- 0.38858 0.41683 0.41790 0.41800 0.46404 Eigenvalues --- 0.88210 RFO step: Lambda=-4.52358325D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.37542. Iteration 1 RMS(Cart)= 0.00743323 RMS(Int)= 0.00005529 Iteration 2 RMS(Cart)= 0.00011710 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 5.76D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62913 0.00150 -0.00096 0.00321 0.00225 2.63138 R2 2.61813 0.00062 -0.00023 -0.00043 -0.00067 2.61746 R3 2.04639 0.00016 0.00031 -0.00004 0.00028 2.04666 R4 2.62668 0.00136 -0.00029 0.00221 0.00192 2.62860 R5 2.04729 0.00014 0.00017 0.00000 0.00017 2.04746 R6 2.62257 0.00076 0.00007 -0.00017 -0.00010 2.62247 R7 2.04604 0.00017 0.00006 0.00014 0.00019 2.04623 R8 2.64060 -0.00010 0.00068 -0.00268 -0.00200 2.63860 R9 2.04087 0.00052 -0.00070 0.00174 0.00104 2.04191 R10 2.64307 0.00170 0.00376 0.00133 0.00509 2.64817 R11 2.80655 -0.00055 0.00117 -0.00677 -0.00560 2.80095 R12 2.04291 0.00054 -0.00039 0.00171 0.00132 2.04423 R13 2.24481 0.00356 -0.01270 0.00800 -0.00470 2.24011 R14 3.38212 0.00983 0.02010 0.03375 0.05386 3.43598 A1 2.09658 -0.00042 -0.00056 -0.00172 -0.00228 2.09430 A2 2.09592 0.00029 -0.00039 0.00199 0.00160 2.09753 A3 2.09068 0.00013 0.00095 -0.00027 0.00068 2.09136 A4 2.09589 -0.00001 -0.00079 0.00083 0.00004 2.09593 A5 2.09313 0.00005 0.00005 0.00014 0.00019 2.09332 A6 2.09417 -0.00004 0.00074 -0.00097 -0.00023 2.09394 A7 2.09580 0.00024 0.00132 0.00063 0.00194 2.09775 A8 2.09592 0.00010 -0.00060 0.00153 0.00093 2.09684 A9 2.09146 -0.00034 -0.00071 -0.00216 -0.00287 2.08859 A10 2.09513 -0.00027 0.00156 -0.00291 -0.00134 2.09378 A11 2.09535 0.00025 -0.00008 0.00204 0.00196 2.09731 A12 2.09271 0.00002 -0.00149 0.00087 -0.00062 2.09209 A13 2.08775 0.00044 -0.00457 0.00473 0.00016 2.08791 A14 2.15384 0.00048 0.00988 -0.00140 0.00847 2.16231 A15 2.04160 -0.00093 -0.00530 -0.00333 -0.00863 2.03297 A16 2.09521 0.00002 0.00305 -0.00156 0.00149 2.09670 A17 2.11073 0.00001 0.00064 0.00010 0.00074 2.11147 A18 2.07724 -0.00003 -0.00368 0.00145 -0.00223 2.07501 A19 2.17693 0.00265 0.01363 0.00847 0.02209 2.19902 A20 2.03299 -0.00325 -0.00941 -0.01353 -0.02293 2.01005 A21 2.07327 0.00060 -0.00422 0.00506 0.00084 2.07411 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009832 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.045831 0.001800 NO RMS Displacement 0.007489 0.001200 NO Predicted change in Energy=-3.428929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047246 -0.000000 0.008049 2 6 0 0.045142 -0.000000 1.400515 3 6 0 1.247655 -0.000000 2.099682 4 6 0 2.453900 -0.000000 1.413514 5 6 0 2.461984 -0.000000 0.017251 6 6 0 1.247890 -0.000000 -0.682574 7 1 0 1.268098 -0.000000 -1.764147 8 6 0 3.697115 0.000000 -0.802117 9 8 0 3.747476 0.000000 -1.986462 10 17 0 5.251178 0.000000 0.141754 11 1 0 3.387781 0.000000 1.957036 12 1 0 1.247007 -0.000000 3.182503 13 1 0 -0.894569 -0.000000 1.939819 14 1 0 -0.888177 -0.000000 -0.537823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392467 0.000000 3 C 2.411620 1.390997 0.000000 4 C 2.786990 2.408794 1.387751 0.000000 5 C 2.414755 2.784699 2.410625 1.396287 0.000000 6 C 1.385101 2.405382 2.782256 2.418274 1.401349 7 H 2.152013 3.392744 3.863883 3.391704 2.144468 8 C 3.738705 4.264798 3.797406 2.540591 1.482199 9 O 4.203543 5.017857 4.790164 3.637743 2.380620 10 Cl 5.205649 5.356052 4.456644 3.072806 2.791971 11 H 3.867521 3.388651 2.144874 1.080532 2.149387 12 H 3.393609 2.149409 1.082821 2.141474 3.390426 13 H 2.149127 1.083469 2.148181 3.389578 3.868167 14 H 1.083048 2.151334 3.393849 3.870038 3.395833 6 7 8 9 10 6 C 0.000000 7 H 1.081762 0.000000 8 C 2.452141 2.612590 0.000000 9 O 2.819229 2.489324 1.185415 0.000000 10 Cl 4.087277 4.415584 1.818241 2.605844 0.000000 11 H 3.398040 4.282553 2.776439 3.959868 2.601441 12 H 3.865077 4.946695 4.677630 5.741998 5.027876 13 H 3.386307 4.289113 5.348063 6.079824 6.403377 14 H 2.140965 2.480603 4.592902 4.856730 6.176852 11 12 13 14 11 H 0.000000 12 H 2.466715 0.000000 13 H 4.282385 2.476007 0.000000 14 H 4.950569 4.289503 2.477650 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512402 2.120378 -0.000000 2 6 0 2.595918 1.245759 -0.000000 3 6 0 2.382572 -0.128780 -0.000000 4 6 0 1.090230 -0.634451 0.000000 5 6 0 -0.000000 0.237911 -0.000000 6 6 0 0.220121 1.621864 -0.000000 7 1 0 -0.633169 2.286774 -0.000000 8 6 0 -1.414040 -0.206390 0.000000 9 8 0 -2.366176 0.499760 0.000000 10 17 0 -1.658431 -2.008132 0.000000 11 1 0 0.924967 -1.702270 0.000000 12 1 0 3.224523 -0.809676 0.000000 13 1 0 3.606395 1.636706 -0.000000 14 1 0 1.676808 3.190875 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1380512 0.9294178 0.7170456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 461.2058831447 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.62D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 -0.000000 0.000000 0.005461 Ang= 0.63 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.318888293 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470680 -0.000000000 -0.000315585 2 6 -0.000185156 -0.000000000 0.000391244 3 6 -0.000488648 -0.000000000 0.000344887 4 6 0.001089972 0.000000000 0.000144183 5 6 -0.000489444 -0.000000000 -0.000500470 6 6 0.000422569 0.000000000 -0.000528325 7 1 -0.000154722 -0.000000000 -0.000100812 8 6 -0.003386187 -0.000000000 0.001572600 9 8 0.000628756 0.000000000 -0.002252754 10 17 0.003196268 0.000000000 0.001083317 11 1 -0.000086291 -0.000000000 -0.000001743 12 1 -0.000026464 -0.000000000 0.000083372 13 1 -0.000024300 -0.000000000 0.000072935 14 1 -0.000025672 -0.000000000 0.000007152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386187 RMS 0.000898118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294419 RMS 0.000579707 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.02D-04 DEPred=-3.43D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9424D-01 Trust test= 1.17D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01291 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.11786 0.16000 0.16002 0.16005 Eigenvalues --- 0.16024 0.16043 0.22001 0.22024 0.23893 Eigenvalues --- 0.25035 0.26480 0.27591 0.30068 0.34812 Eigenvalues --- 0.34813 0.34815 0.34862 0.34908 0.38278 Eigenvalues --- 0.38848 0.41753 0.41793 0.41907 0.47167 Eigenvalues --- 0.79789 RFO step: Lambda=-5.44207852D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.26402. Iteration 1 RMS(Cart)= 0.00299463 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.83D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 0.00059 0.00059 0.00069 0.00128 2.63267 R2 2.61746 0.00058 -0.00018 0.00104 0.00087 2.61833 R3 2.04666 0.00002 0.00007 -0.00008 -0.00001 2.04666 R4 2.62860 0.00024 0.00051 -0.00026 0.00025 2.62885 R5 2.04746 0.00006 0.00005 0.00007 0.00011 2.04757 R6 2.62247 0.00077 -0.00003 0.00162 0.00159 2.62406 R7 2.04623 0.00008 0.00005 0.00013 0.00018 2.04642 R8 2.63860 0.00044 -0.00053 0.00116 0.00064 2.63924 R9 2.04191 -0.00008 0.00028 -0.00067 -0.00040 2.04151 R10 2.64817 0.00038 0.00134 0.00022 0.00156 2.64973 R11 2.80095 0.00014 -0.00148 0.00048 -0.00099 2.79996 R12 2.04423 0.00010 0.00035 -0.00005 0.00030 2.04453 R13 2.24011 0.00228 -0.00124 0.00172 0.00048 2.24059 R14 3.43598 0.00329 0.01422 0.00822 0.02244 3.45841 A1 2.09430 0.00000 -0.00060 0.00030 -0.00031 2.09399 A2 2.09753 -0.00002 0.00042 -0.00039 0.00003 2.09756 A3 2.09136 0.00002 0.00018 0.00009 0.00027 2.09163 A4 2.09593 0.00004 0.00001 0.00014 0.00015 2.09608 A5 2.09332 0.00003 0.00005 0.00027 0.00032 2.09363 A6 2.09394 -0.00007 -0.00006 -0.00041 -0.00047 2.09347 A7 2.09775 0.00004 0.00051 0.00009 0.00060 2.09835 A8 2.09684 -0.00005 0.00024 -0.00049 -0.00025 2.09660 A9 2.08859 0.00001 -0.00076 0.00040 -0.00036 2.08823 A10 2.09378 -0.00017 -0.00035 -0.00057 -0.00093 2.09286 A11 2.09731 0.00004 0.00052 -0.00015 0.00037 2.09768 A12 2.09209 0.00013 -0.00016 0.00072 0.00056 2.09265 A13 2.08791 0.00020 0.00004 0.00057 0.00061 2.08852 A14 2.16231 -0.00025 0.00224 -0.00101 0.00123 2.16354 A15 2.03297 0.00005 -0.00228 0.00044 -0.00184 2.03112 A16 2.09670 -0.00011 0.00039 -0.00052 -0.00013 2.09657 A17 2.11147 -0.00010 0.00020 -0.00081 -0.00061 2.11086 A18 2.07501 0.00021 -0.00059 0.00133 0.00074 2.07576 A19 2.19902 -0.00004 0.00583 -0.00136 0.00447 2.20349 A20 2.01005 0.00128 -0.00606 0.00817 0.00211 2.01217 A21 2.07411 -0.00124 0.00022 -0.00681 -0.00658 2.06753 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.021723 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-4.304867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045815 -0.000000 0.007751 2 6 0 0.043900 -0.000000 1.400897 3 6 0 1.246518 -0.000000 2.100148 4 6 0 2.453920 -0.000000 1.414310 5 6 0 2.461574 -0.000000 0.017708 6 6 0 1.246975 -0.000000 -0.682897 7 1 0 1.266708 -0.000000 -1.764636 8 6 0 3.695004 0.000000 -0.803269 9 8 0 3.748847 0.000000 -1.987716 10 17 0 5.262673 0.000000 0.141046 11 1 0 3.387483 0.000000 1.957960 12 1 0 1.245587 -0.000000 3.183066 13 1 0 -0.895618 -0.000000 1.940656 14 1 0 -0.889660 -0.000000 -0.538024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393147 0.000000 3 C 2.412429 1.391130 0.000000 4 C 2.788795 2.410057 1.388594 0.000000 5 C 2.415779 2.785383 2.410999 1.396623 0.000000 6 C 1.385561 2.406155 2.783045 2.419709 1.402176 7 H 2.152193 3.393502 3.864836 3.393401 2.145799 8 C 3.738226 4.264846 3.798015 2.541249 1.481673 9 O 4.206463 5.020889 4.792941 3.640140 2.383022 10 Cl 5.218561 5.368689 4.468510 3.083877 2.803813 11 H 3.869116 3.389671 2.145682 1.080322 2.149857 12 H 3.394419 2.149461 1.082919 2.142094 3.390887 13 H 2.149981 1.083528 2.148066 3.390641 3.868910 14 H 1.083044 2.151963 3.394585 3.871839 3.396999 6 7 8 9 10 6 C 0.000000 7 H 1.081919 0.000000 8 C 2.450987 2.611675 0.000000 9 O 2.821687 2.492143 1.185670 0.000000 10 Cl 4.099355 4.427116 1.830114 2.612144 0.000000 11 H 3.399397 4.284321 2.778300 3.962188 2.611037 12 H 3.865963 4.947747 4.678730 5.744849 5.038935 13 H 3.387290 4.290086 5.348171 6.083022 6.415851 14 H 2.141541 2.480826 4.592331 4.859769 6.189696 11 12 13 14 11 H 0.000000 12 H 2.467510 0.000000 13 H 4.283137 2.475550 0.000000 14 H 4.952160 4.290197 2.478686 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495183 2.136966 -0.000000 2 6 0 2.587059 1.271712 -0.000000 3 6 0 2.386283 -0.104853 -0.000000 4 6 0 1.098153 -0.623422 -0.000000 5 6 0 0.000000 0.239490 -0.000000 6 6 0 0.207171 1.626276 -0.000000 7 1 0 -0.651993 2.283838 -0.000000 8 6 0 -1.410123 -0.215379 0.000000 9 8 0 -2.370917 0.479378 0.000000 10 17 0 -1.646160 -2.030208 0.000000 11 1 0 0.942951 -1.692537 0.000000 12 1 0 3.234671 -0.777868 -0.000000 13 1 0 3.594160 1.671441 -0.000000 14 1 0 1.649911 3.208900 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1325156 0.9256667 0.7145232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5503773691 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.63D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.000000 -0.000000 -0.004541 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.318935320 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012702 0.000000000 0.000032377 2 6 0.000038010 0.000000000 -0.000000902 3 6 -0.000033881 -0.000000000 0.000066843 4 6 0.000405567 0.000000000 -0.000102788 5 6 -0.000545783 -0.000000000 -0.000625341 6 6 0.000277858 0.000000000 -0.000096650 7 1 -0.000079853 -0.000000000 0.000030202 8 6 -0.000476184 -0.000000000 0.000776157 9 8 0.000037771 0.000000000 -0.000262451 10 17 0.000253048 0.000000000 0.000179790 11 1 0.000123444 0.000000000 -0.000005978 12 1 -0.000012589 -0.000000000 0.000007570 13 1 -0.000003915 -0.000000000 0.000003960 14 1 0.000003806 0.000000000 -0.000002789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776157 RMS 0.000216985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902544 RMS 0.000175272 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.70D-05 DEPred=-4.30D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 8.4853D-01 7.2815D-02 Trust test= 1.09D+00 RLast= 2.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01291 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09852 0.15998 0.16001 0.16003 Eigenvalues --- 0.16029 0.16048 0.22002 0.22028 0.23764 Eigenvalues --- 0.24685 0.26100 0.28044 0.31652 0.34812 Eigenvalues --- 0.34813 0.34836 0.34897 0.34982 0.38273 Eigenvalues --- 0.38989 0.41752 0.41798 0.41834 0.50012 Eigenvalues --- 0.77066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.58957707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13439 -0.13439 Iteration 1 RMS(Cart)= 0.00230018 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.51D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 0.00009 0.00017 0.00019 0.00036 2.63303 R2 2.61833 0.00003 0.00012 0.00013 0.00024 2.61857 R3 2.04666 -0.00000 -0.00000 0.00003 0.00003 2.04668 R4 2.62885 0.00003 0.00003 0.00013 0.00016 2.62902 R5 2.04757 0.00001 0.00002 0.00003 0.00005 2.04762 R6 2.62406 0.00002 0.00021 0.00006 0.00027 2.62433 R7 2.04642 0.00001 0.00002 0.00003 0.00006 2.04648 R8 2.63924 -0.00012 0.00009 -0.00024 -0.00015 2.63908 R9 2.04151 0.00010 -0.00005 0.00032 0.00027 2.04178 R10 2.64973 -0.00022 0.00021 -0.00046 -0.00025 2.64948 R11 2.79996 -0.00054 -0.00013 -0.00171 -0.00185 2.79811 R12 2.04453 -0.00003 0.00004 -0.00012 -0.00008 2.04445 R13 2.24059 0.00026 0.00006 0.00002 0.00008 2.24067 R14 3.45841 0.00031 0.00302 0.00032 0.00334 3.46175 A1 2.09399 0.00003 -0.00004 0.00021 0.00017 2.09416 A2 2.09756 -0.00001 0.00000 -0.00010 -0.00010 2.09746 A3 2.09163 -0.00002 0.00004 -0.00010 -0.00007 2.09157 A4 2.09608 0.00006 0.00002 0.00030 0.00032 2.09640 A5 2.09363 -0.00003 0.00004 -0.00018 -0.00014 2.09350 A6 2.09347 -0.00003 -0.00006 -0.00012 -0.00018 2.09329 A7 2.09835 -0.00010 0.00008 -0.00040 -0.00032 2.09804 A8 2.09660 0.00004 -0.00003 0.00010 0.00007 2.09666 A9 2.08823 0.00006 -0.00005 0.00030 0.00025 2.08849 A10 2.09286 -0.00010 -0.00012 -0.00034 -0.00046 2.09239 A11 2.09768 0.00012 0.00005 0.00065 0.00070 2.09838 A12 2.09265 -0.00002 0.00008 -0.00031 -0.00024 2.09241 A13 2.08852 0.00034 0.00008 0.00116 0.00124 2.08976 A14 2.16354 -0.00090 0.00017 -0.00354 -0.00338 2.16017 A15 2.03112 0.00057 -0.00025 0.00238 0.00213 2.03326 A16 2.09657 -0.00022 -0.00002 -0.00093 -0.00095 2.09562 A17 2.11086 0.00003 -0.00008 0.00005 -0.00004 2.11082 A18 2.07576 0.00019 0.00010 0.00089 0.00099 2.07674 A19 2.20349 0.00007 0.00060 0.00042 0.00102 2.20451 A20 2.01217 -0.00007 0.00028 -0.00066 -0.00038 2.01179 A21 2.06753 0.00001 -0.00088 0.00024 -0.00064 2.06688 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.011143 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-3.794907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045062 -0.000000 0.007712 2 6 0 0.044457 -0.000000 1.401049 3 6 0 1.247585 -0.000000 2.099596 4 6 0 2.454467 -0.000000 1.412554 5 6 0 2.460164 -0.000000 0.016023 6 6 0 1.245569 -0.000000 -0.684327 7 1 0 1.264067 -0.000000 -1.766046 8 6 0 3.694401 0.000000 -0.801973 9 8 0 3.751796 0.000000 -1.986297 10 17 0 5.261356 0.000000 0.146942 11 1 0 3.389044 0.000000 1.954743 12 1 0 1.247399 -0.000000 3.182545 13 1 0 -0.894650 -0.000000 1.941575 14 1 0 -0.890991 -0.000000 -0.537097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393337 0.000000 3 C 2.412890 1.391217 0.000000 4 C 2.789051 2.410037 1.388738 0.000000 5 C 2.415116 2.784590 2.410732 1.396542 0.000000 6 C 1.385689 2.406546 2.783924 2.420401 1.402046 7 H 2.152252 3.393810 3.865678 3.394194 2.146258 8 C 3.738083 4.263263 3.795526 2.538025 1.480696 9 O 4.209032 5.021801 4.792244 3.638028 2.382772 10 Cl 5.218151 5.365522 4.463544 3.079026 2.804249 11 H 3.869515 3.390110 2.146353 1.080465 2.149756 12 H 3.394875 2.149604 1.082949 2.142401 3.390820 13 H 2.150090 1.083554 2.148055 3.390641 3.868143 14 H 1.083057 2.152086 3.394946 3.872108 3.396495 6 7 8 9 10 6 C 0.000000 7 H 1.081878 0.000000 8 C 2.451657 2.614568 0.000000 9 O 2.824235 2.497461 1.185713 0.000000 10 Cl 4.100921 4.431461 1.831881 2.613327 0.000000 11 H 3.399879 4.284834 2.773577 3.957700 2.602632 12 H 3.866872 4.948620 4.675918 5.743600 5.032568 13 H 3.387610 4.290282 5.346630 6.084213 6.412263 14 H 2.141626 2.480844 4.593036 4.863708 6.190257 11 12 13 14 11 H 0.000000 12 H 2.468632 0.000000 13 H 4.283715 2.475557 0.000000 14 H 4.952572 4.290507 2.478675 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507366 2.129224 -0.000000 2 6 0 2.593380 1.256321 -0.000000 3 6 0 2.383513 -0.118976 -0.000000 4 6 0 1.091694 -0.628678 -0.000000 5 6 0 -0.000000 0.242260 -0.000000 6 6 0 0.215650 1.627621 -0.000000 7 1 0 -0.638779 2.291256 -0.000000 8 6 0 -1.411000 -0.206671 0.000000 9 8 0 -2.369756 0.490970 0.000000 10 17 0 -1.653844 -2.022384 0.000000 11 1 0 0.928333 -1.696722 0.000000 12 1 0 3.227422 -0.797648 -0.000000 13 1 0 3.603191 1.649223 -0.000000 14 1 0 1.669611 3.200060 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1293289 0.9264319 0.7148129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5635653666 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.63D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002593 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.318938970 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068217 0.000000000 0.000069603 2 6 0.000068848 0.000000000 -0.000053914 3 6 0.000015933 0.000000000 -0.000023544 4 6 -0.000029712 -0.000000000 0.000125913 5 6 -0.000272637 -0.000000000 -0.000224552 6 6 0.000122085 0.000000000 0.000085644 7 1 -0.000014153 -0.000000000 0.000005973 8 6 0.000050088 0.000000000 0.000206308 9 8 -0.000004840 -0.000000000 -0.000028434 10 17 0.000063045 0.000000000 -0.000097630 11 1 -0.000061296 -0.000000000 -0.000043588 12 1 -0.000018399 -0.000000000 -0.000015694 13 1 0.000003400 0.000000000 -0.000015682 14 1 0.000009420 0.000000000 0.000009595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272637 RMS 0.000076844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272158 RMS 0.000055719 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.65D-06 DEPred=-3.79D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-03 DXNew= 8.4853D-01 1.8279D-02 Trust test= 9.62D-01 RLast= 6.09D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.10009 0.15781 0.16001 0.16006 Eigenvalues --- 0.16033 0.16055 0.20104 0.22004 0.22282 Eigenvalues --- 0.24065 0.26171 0.28682 0.33905 0.34813 Eigenvalues --- 0.34814 0.34843 0.34902 0.36089 0.38244 Eigenvalues --- 0.40183 0.41783 0.41838 0.43512 0.49438 Eigenvalues --- 0.78282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.02956538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00511 -0.01120 0.00609 Iteration 1 RMS(Cart)= 0.00036456 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.44D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00010 -0.00001 -0.00018 -0.00018 2.63284 R2 2.61857 -0.00007 -0.00000 -0.00012 -0.00012 2.61845 R3 2.04668 -0.00001 0.00000 -0.00003 -0.00003 2.04666 R4 2.62902 -0.00008 -0.00000 -0.00013 -0.00014 2.62888 R5 2.04762 -0.00001 -0.00000 -0.00002 -0.00002 2.04760 R6 2.62433 -0.00007 -0.00001 -0.00012 -0.00013 2.62421 R7 2.04648 -0.00002 -0.00000 -0.00003 -0.00003 2.04644 R8 2.63908 0.00007 -0.00000 0.00018 0.00017 2.63925 R9 2.04178 -0.00007 0.00000 -0.00017 -0.00016 2.04162 R10 2.64948 -0.00019 -0.00001 -0.00045 -0.00046 2.64902 R11 2.79811 0.00005 -0.00000 0.00011 0.00010 2.79821 R12 2.04445 -0.00001 -0.00000 -0.00001 -0.00002 2.04444 R13 2.24067 0.00003 -0.00000 0.00017 0.00017 2.24084 R14 3.46175 0.00000 -0.00012 -0.00011 -0.00023 3.46152 A1 2.09416 0.00003 0.00000 0.00013 0.00013 2.09429 A2 2.09746 -0.00002 -0.00000 -0.00008 -0.00008 2.09738 A3 2.09157 -0.00001 -0.00000 -0.00005 -0.00005 2.09152 A4 2.09640 0.00001 0.00000 0.00007 0.00007 2.09647 A5 2.09350 -0.00002 -0.00000 -0.00011 -0.00011 2.09338 A6 2.09329 0.00001 0.00000 0.00004 0.00004 2.09333 A7 2.09804 -0.00004 -0.00001 -0.00017 -0.00018 2.09786 A8 2.09666 -0.00000 0.00000 -0.00003 -0.00003 2.09663 A9 2.08849 0.00004 0.00000 0.00020 0.00021 2.08869 A10 2.09239 0.00000 0.00000 0.00001 0.00002 2.09241 A11 2.09838 0.00001 0.00000 0.00006 0.00006 2.09845 A12 2.09241 -0.00001 -0.00000 -0.00008 -0.00008 2.09233 A13 2.08976 0.00000 0.00000 0.00010 0.00010 2.08986 A14 2.16017 0.00003 -0.00002 -0.00017 -0.00020 2.15997 A15 2.03326 -0.00003 0.00002 0.00007 0.00010 2.03335 A16 2.09562 -0.00001 -0.00000 -0.00014 -0.00014 2.09548 A17 2.11082 -0.00001 0.00000 -0.00005 -0.00005 2.11078 A18 2.07674 0.00002 0.00000 0.00019 0.00019 2.07693 A19 2.20451 -0.00014 -0.00002 -0.00060 -0.00063 2.20388 A20 2.01179 0.00027 -0.00001 0.00103 0.00101 2.01280 A21 2.06688 -0.00013 0.00004 -0.00042 -0.00039 2.06650 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.014631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045275 -0.000000 0.007759 2 6 0 0.044515 -0.000000 1.401000 3 6 0 1.247454 -0.000000 2.099730 4 6 0 2.454281 -0.000000 1.412727 5 6 0 2.460011 -0.000000 0.016105 6 6 0 1.245713 -0.000000 -0.684273 7 1 0 1.264137 -0.000000 -1.765986 8 6 0 3.694474 0.000000 -0.801651 9 8 0 3.751393 0.000000 -1.986087 10 17 0 5.262073 0.000000 0.145959 11 1 0 3.388816 0.000000 1.954816 12 1 0 1.247037 -0.000000 3.182660 13 1 0 -0.894703 -0.000000 1.941309 14 1 0 -0.890752 -0.000000 -0.537068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393241 0.000000 3 C 2.412794 1.391145 0.000000 4 C 2.788771 2.409795 1.388670 0.000000 5 C 2.414750 2.784341 2.410764 1.396633 0.000000 6 C 1.385626 2.406499 2.784003 2.420340 1.401803 7 H 2.152161 3.393711 3.865752 3.394209 2.146151 8 C 3.737887 4.263082 3.795513 2.538020 1.480751 9 O 4.208412 5.021284 4.792036 3.637916 2.382528 10 Cl 5.218628 5.366380 4.464794 3.080324 2.805070 11 H 3.869147 3.389846 2.146259 1.080378 2.149716 12 H 3.394736 2.149505 1.082931 2.142453 3.390926 13 H 2.149924 1.083543 2.148008 3.390442 3.867883 14 H 1.083043 2.151937 3.394794 3.871814 3.396117 6 7 8 9 10 6 C 0.000000 7 H 1.081870 0.000000 8 C 2.451573 2.614666 0.000000 9 O 2.823677 2.496975 1.185803 0.000000 10 Cl 4.101273 4.431595 1.831757 2.613002 0.000000 11 H 3.399659 4.284697 2.773363 3.957548 2.604046 12 H 3.866934 4.948676 4.675969 5.743496 5.034091 13 H 3.387486 4.290062 5.346436 6.083638 6.413204 14 H 2.141529 2.480682 4.592853 4.863040 6.190620 11 12 13 14 11 H 0.000000 12 H 2.468768 0.000000 13 H 4.283541 2.475481 0.000000 14 H 4.952190 4.290282 2.478380 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504390 2.131202 -0.000000 2 6 0 2.591682 1.260044 -0.000000 3 6 0 2.384057 -0.115520 -0.000000 4 6 0 1.093039 -0.627065 -0.000000 5 6 0 0.000000 0.242332 -0.000000 6 6 0 0.213447 1.627789 -0.000000 7 1 0 -0.641886 2.290244 -0.000000 8 6 0 -1.410306 -0.208958 0.000000 9 8 0 -2.369855 0.487744 0.000000 10 17 0 -1.651956 -2.024705 0.000000 11 1 0 0.931165 -1.695247 0.000000 12 1 0 3.229073 -0.792785 -0.000000 13 1 0 3.600827 1.654623 -0.000000 14 1 0 1.665062 3.202261 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1302699 0.9262048 0.7147267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5598100468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.63D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000664 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.318939275 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013528 -0.000000000 0.000030564 2 6 -0.000006565 -0.000000000 -0.000024182 3 6 0.000031758 0.000000000 -0.000003000 4 6 -0.000021169 -0.000000000 0.000031479 5 6 -0.000024708 -0.000000000 -0.000029055 6 6 0.000038701 0.000000000 0.000000218 7 1 -0.000002842 -0.000000000 0.000003557 8 6 0.000017906 0.000000000 -0.000026442 9 8 0.000002250 -0.000000000 0.000049099 10 17 -0.000019213 -0.000000000 -0.000015505 11 1 0.000004013 0.000000000 -0.000010882 12 1 -0.000003928 -0.000000000 -0.000004046 13 1 -0.000001811 -0.000000000 -0.000004515 14 1 -0.000000864 -0.000000000 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049099 RMS 0.000016488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049047 RMS 0.000009679 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.04D-07 DEPred=-3.01D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.50D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.10252 0.15114 0.16001 0.16008 Eigenvalues --- 0.16036 0.16048 0.19898 0.22004 0.22318 Eigenvalues --- 0.24095 0.26310 0.28827 0.34021 0.34811 Eigenvalues --- 0.34813 0.34842 0.34892 0.36300 0.38266 Eigenvalues --- 0.40372 0.41084 0.41862 0.44149 0.48784 Eigenvalues --- 0.79347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.31416935D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08201 -0.06848 -0.02066 0.00713 Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.50D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00002 -0.00002 -0.00004 -0.00006 2.63278 R2 2.61845 0.00002 -0.00001 0.00005 0.00004 2.61850 R3 2.04666 -0.00000 -0.00000 0.00000 -0.00000 2.04665 R4 2.62888 0.00001 -0.00001 0.00004 0.00003 2.62891 R5 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R6 2.62421 -0.00002 -0.00002 -0.00003 -0.00005 2.62415 R7 2.04644 -0.00000 -0.00000 -0.00001 -0.00001 2.04643 R8 2.63925 0.00001 0.00001 0.00002 0.00003 2.63928 R9 2.04162 -0.00000 -0.00001 -0.00000 -0.00001 2.04161 R10 2.64902 -0.00003 -0.00005 -0.00002 -0.00008 2.64895 R11 2.79821 -0.00000 -0.00001 0.00001 0.00000 2.79822 R12 2.04444 -0.00000 -0.00000 -0.00001 -0.00001 2.04443 R13 2.24084 -0.00005 0.00001 -0.00005 -0.00004 2.24080 R14 3.46152 -0.00002 -0.00013 -0.00002 -0.00015 3.46137 A1 2.09429 0.00000 0.00002 -0.00001 0.00001 2.09430 A2 2.09738 -0.00000 -0.00001 -0.00001 -0.00002 2.09736 A3 2.09152 0.00000 -0.00001 0.00002 0.00001 2.09153 A4 2.09647 0.00000 0.00001 -0.00000 0.00001 2.09648 A5 2.09338 -0.00001 -0.00001 -0.00003 -0.00004 2.09334 A6 2.09333 0.00000 0.00000 0.00003 0.00003 2.09336 A7 2.09786 -0.00000 -0.00002 0.00001 -0.00002 2.09784 A8 2.09663 -0.00000 0.00000 -0.00002 -0.00002 2.09661 A9 2.08869 0.00001 0.00002 0.00002 0.00004 2.08873 A10 2.09241 0.00000 0.00000 0.00000 0.00000 2.09242 A11 2.09845 0.00001 0.00001 0.00006 0.00007 2.09852 A12 2.09233 -0.00001 -0.00001 -0.00006 -0.00008 2.09225 A13 2.08986 0.00000 0.00002 -0.00000 0.00002 2.08988 A14 2.15997 -0.00001 -0.00007 0.00001 -0.00006 2.15991 A15 2.03335 0.00001 0.00005 -0.00001 0.00004 2.03340 A16 2.09548 -0.00000 -0.00002 0.00000 -0.00002 2.09546 A17 2.11078 -0.00000 0.00000 -0.00001 -0.00001 2.11076 A18 2.07693 0.00000 0.00002 0.00001 0.00003 2.07697 A19 2.20388 0.00000 -0.00007 0.00004 -0.00003 2.20386 A20 2.01280 0.00000 0.00006 -0.00001 0.00005 2.01285 A21 2.06650 -0.00001 0.00001 -0.00003 -0.00002 2.06647 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-7.840048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3856 -DE/DX = 0.0 ! ! R3 R(1,14) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4808 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1858 -DE/DX = 0.0 ! ! R14 R(8,10) 1.8318 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.994 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1709 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.8351 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.119 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.942 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1984 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1282 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6734 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8864 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2322 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.8814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7403 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.7571 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.5026 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0619 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.9385 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9995 -DE/DX = 0.0 ! ! A19 A(5,8,9) 126.2733 -DE/DX = 0.0 ! ! A20 A(5,8,10) 115.3251 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.4016 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045275 -0.000000 0.007759 2 6 0 0.044515 -0.000000 1.401000 3 6 0 1.247454 -0.000000 2.099730 4 6 0 2.454281 -0.000000 1.412727 5 6 0 2.460011 -0.000000 0.016105 6 6 0 1.245713 -0.000000 -0.684273 7 1 0 1.264137 -0.000000 -1.765986 8 6 0 3.694474 0.000000 -0.801651 9 8 0 3.751393 0.000000 -1.986087 10 17 0 5.262073 0.000000 0.145959 11 1 0 3.388816 0.000000 1.954816 12 1 0 1.247037 -0.000000 3.182660 13 1 0 -0.894703 -0.000000 1.941309 14 1 0 -0.890752 -0.000000 -0.537068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393241 0.000000 3 C 2.412794 1.391145 0.000000 4 C 2.788771 2.409795 1.388670 0.000000 5 C 2.414750 2.784341 2.410764 1.396633 0.000000 6 C 1.385626 2.406499 2.784003 2.420340 1.401803 7 H 2.152161 3.393711 3.865752 3.394209 2.146151 8 C 3.737887 4.263082 3.795513 2.538020 1.480751 9 O 4.208412 5.021284 4.792036 3.637916 2.382528 10 Cl 5.218628 5.366380 4.464794 3.080324 2.805070 11 H 3.869147 3.389846 2.146259 1.080378 2.149716 12 H 3.394736 2.149505 1.082931 2.142453 3.390926 13 H 2.149924 1.083543 2.148008 3.390442 3.867883 14 H 1.083043 2.151937 3.394794 3.871814 3.396117 6 7 8 9 10 6 C 0.000000 7 H 1.081870 0.000000 8 C 2.451573 2.614666 0.000000 9 O 2.823677 2.496975 1.185803 0.000000 10 Cl 4.101273 4.431595 1.831757 2.613002 0.000000 11 H 3.399659 4.284697 2.773363 3.957548 2.604046 12 H 3.866934 4.948676 4.675969 5.743496 5.034091 13 H 3.387486 4.290062 5.346436 6.083638 6.413204 14 H 2.141529 2.480682 4.592853 4.863040 6.190620 11 12 13 14 11 H 0.000000 12 H 2.468768 0.000000 13 H 4.283541 2.475481 0.000000 14 H 4.952190 4.290282 2.478380 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504390 2.131202 -0.000000 2 6 0 2.591682 1.260044 0.000000 3 6 0 2.384057 -0.115520 0.000000 4 6 0 1.093039 -0.627065 0.000000 5 6 0 0.000000 0.242332 -0.000000 6 6 0 0.213447 1.627789 -0.000000 7 1 0 -0.641886 2.290244 -0.000000 8 6 0 -1.410306 -0.208958 -0.000000 9 8 0 -2.369855 0.487744 -0.000000 10 17 0 -1.651956 -2.024705 -0.000000 11 1 0 0.931165 -1.695247 0.000000 12 1 0 3.229073 -0.792785 0.000000 13 1 0 3.600827 1.654623 0.000000 14 1 0 1.665062 3.202261 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1302699 0.9262048 0.7147267 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -101.55284 -19.15738 -10.32853 -10.21971 -10.20697 Alpha occ. eigenvalues -- -10.20686 -10.20635 -10.20177 -10.20168 -9.46746 Alpha occ. eigenvalues -- -7.23104 -7.22324 -7.22205 -1.10281 -0.89455 Alpha occ. eigenvalues -- -0.84693 -0.79075 -0.77963 -0.66846 -0.63812 Alpha occ. eigenvalues -- -0.58532 -0.54062 -0.50290 -0.49145 -0.46902 Alpha occ. eigenvalues -- -0.45862 -0.45809 -0.45383 -0.39519 -0.39176 Alpha occ. eigenvalues -- -0.37587 -0.32817 -0.32816 -0.30376 -0.29018 Alpha occ. eigenvalues -- -0.28644 Alpha virt. eigenvalues -- -0.09045 -0.04053 -0.01158 0.00262 0.00838 Alpha virt. eigenvalues -- 0.01472 0.02287 0.03658 0.04362 0.04456 Alpha virt. eigenvalues -- 0.05277 0.07183 0.07367 0.07714 0.07921 Alpha virt. eigenvalues -- 0.09251 0.10967 0.11508 0.11873 0.12019 Alpha virt. eigenvalues -- 0.12169 0.13009 0.14463 0.14669 0.15207 Alpha virt. eigenvalues -- 0.15980 0.16367 0.17144 0.18221 0.18302 Alpha virt. eigenvalues -- 0.18801 0.19428 0.20241 0.21081 0.21659 Alpha virt. eigenvalues -- 0.22429 0.22956 0.23425 0.24171 0.25031 Alpha virt. eigenvalues -- 0.25432 0.26982 0.27619 0.28219 0.28692 Alpha virt. eigenvalues -- 0.29888 0.31092 0.31849 0.32438 0.33795 Alpha virt. eigenvalues -- 0.38103 0.39003 0.41525 0.43080 0.43602 Alpha virt. eigenvalues -- 0.45225 0.46172 0.46248 0.46907 0.48688 Alpha virt. eigenvalues -- 0.48972 0.49998 0.50301 0.51007 0.52289 Alpha virt. eigenvalues -- 0.52689 0.53566 0.54654 0.57261 0.58205 Alpha virt. eigenvalues -- 0.59454 0.60239 0.61386 0.61639 0.62230 Alpha virt. eigenvalues -- 0.63112 0.64942 0.66289 0.67388 0.68912 Alpha virt. eigenvalues -- 0.69755 0.71908 0.72927 0.74013 0.74653 Alpha virt. eigenvalues -- 0.75636 0.76694 0.77949 0.78651 0.79265 Alpha virt. eigenvalues -- 0.80613 0.80959 0.82232 0.82420 0.83749 Alpha virt. eigenvalues -- 0.85700 0.86499 0.93206 0.95077 0.95123 Alpha virt. eigenvalues -- 1.00342 1.02447 1.03529 1.06033 1.08026 Alpha virt. eigenvalues -- 1.11615 1.12910 1.14202 1.16530 1.18079 Alpha virt. eigenvalues -- 1.20504 1.21455 1.21662 1.25938 1.26504 Alpha virt. eigenvalues -- 1.27276 1.29784 1.30228 1.31407 1.31907 Alpha virt. eigenvalues -- 1.33078 1.37156 1.45891 1.47580 1.47797 Alpha virt. eigenvalues -- 1.50246 1.54117 1.54646 1.58753 1.60338 Alpha virt. eigenvalues -- 1.62931 1.65003 1.69310 1.70446 1.74910 Alpha virt. eigenvalues -- 1.76034 1.77190 1.88991 1.89089 1.91235 Alpha virt. eigenvalues -- 1.95840 2.02438 2.08852 2.15444 2.20945 Alpha virt. eigenvalues -- 2.26731 2.30224 2.32002 2.33243 2.38052 Alpha virt. eigenvalues -- 2.38961 2.43209 2.48234 2.48824 2.53806 Alpha virt. eigenvalues -- 2.54688 2.61317 2.61501 2.63296 2.64782 Alpha virt. eigenvalues -- 2.68803 2.71251 2.71692 2.72835 2.74271 Alpha virt. eigenvalues -- 2.75164 2.77863 2.81271 2.81609 2.83635 Alpha virt. eigenvalues -- 2.85651 2.89659 2.95931 3.04896 3.04988 Alpha virt. eigenvalues -- 3.07780 3.08794 3.10726 3.12197 3.15763 Alpha virt. eigenvalues -- 3.24792 3.25525 3.26182 3.26683 3.27997 Alpha virt. eigenvalues -- 3.30578 3.30775 3.32779 3.37135 3.37326 Alpha virt. eigenvalues -- 3.39105 3.42617 3.44149 3.44195 3.50585 Alpha virt. eigenvalues -- 3.51868 3.55190 3.55960 3.56694 3.59039 Alpha virt. eigenvalues -- 3.60005 3.60785 3.65920 3.68381 3.72703 Alpha virt. eigenvalues -- 3.73960 3.74045 3.78433 3.83649 3.85002 Alpha virt. eigenvalues -- 3.88974 3.89955 3.91475 3.94529 3.99000 Alpha virt. eigenvalues -- 4.05584 4.07973 4.12324 4.51230 4.53226 Alpha virt. eigenvalues -- 4.62516 4.79610 4.84776 5.03574 5.25338 Alpha virt. eigenvalues -- 5.28279 6.06186 6.76370 6.82951 6.99519 Alpha virt. eigenvalues -- 7.18660 7.21787 9.83596 23.64447 23.91636 Alpha virt. eigenvalues -- 23.98334 24.03802 24.07053 24.11106 24.14475 Alpha virt. eigenvalues -- 25.84194 26.15107 27.11312 49.99510 215.83593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001271 0.397919 0.237907 -0.694202 -0.493235 0.160099 2 C 0.397919 5.521093 0.260258 0.287413 -0.761611 0.116087 3 C 0.237907 0.260258 6.361411 -0.298425 -0.231502 -0.337724 4 C -0.694202 0.287413 -0.298425 10.096662 -0.792797 -2.471423 5 C -0.493235 -0.761611 -0.231502 -0.792797 8.248607 0.129897 6 C 0.160099 0.116087 -0.337724 -2.471423 0.129897 8.291950 7 H -0.058196 0.029605 -0.008046 0.007189 -0.079297 0.445381 8 C 0.262312 -0.102573 0.140647 0.138745 -1.064805 -0.251836 9 O 0.020455 -0.007076 -0.016796 -0.119508 0.091684 -0.015085 10 Cl -0.009231 -0.031769 -0.161146 0.298135 -0.099809 -0.237331 11 H -0.008962 0.035724 -0.064186 0.454879 -0.045997 0.013000 12 H 0.019454 -0.080937 0.420722 -0.042901 0.029933 -0.009672 13 H -0.074048 0.434744 -0.067640 0.022677 -0.003332 0.024850 14 H 0.420890 -0.074420 0.014660 0.003669 0.035084 -0.060137 7 8 9 10 11 12 1 C -0.058196 0.262312 0.020455 -0.009231 -0.008962 0.019454 2 C 0.029605 -0.102573 -0.007076 -0.031769 0.035724 -0.080937 3 C -0.008046 0.140647 -0.016796 -0.161146 -0.064186 0.420722 4 C 0.007189 0.138745 -0.119508 0.298135 0.454879 -0.042901 5 C -0.079297 -1.064805 0.091684 -0.099809 -0.045997 0.029933 6 C 0.445381 -0.251836 -0.015085 -0.237331 0.013000 -0.009672 7 H 0.533113 0.002997 0.006632 0.001042 -0.000349 0.000090 8 C 0.002997 6.410814 0.324614 0.394207 -0.050672 0.002462 9 O 0.006632 0.324614 8.100551 -0.067747 -0.000117 0.000015 10 Cl 0.001042 0.394207 -0.067747 16.849001 -0.012718 0.000751 11 H -0.000349 -0.050672 -0.000117 -0.012718 0.542071 -0.005717 12 H 0.000090 0.002462 0.000015 0.000751 -0.005717 0.576208 13 H -0.000335 0.000865 0.000004 -0.000036 -0.000352 -0.005558 14 H -0.005338 -0.000041 0.000078 0.000245 0.000085 -0.000362 13 14 1 C -0.074048 0.420890 2 C 0.434744 -0.074420 3 C -0.067640 0.014660 4 C 0.022677 0.003669 5 C -0.003332 0.035084 6 C 0.024850 -0.060137 7 H -0.000335 -0.005338 8 C 0.000865 -0.000041 9 O 0.000004 0.000078 10 Cl -0.000036 0.000245 11 H -0.000352 0.000085 12 H -0.005558 -0.000362 13 H 0.576894 -0.005454 14 H -0.005454 0.575046 Mulliken charges: 1 1 C -0.182432 2 C -0.024457 3 C -0.250141 4 C -0.890114 5 C 1.037180 6 C 0.201943 7 H 0.125513 8 C -0.207736 9 O -0.317703 10 Cl 0.076406 11 H 0.143311 12 H 0.095512 13 H 0.096722 14 H 0.095995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086437 2 C 0.072265 3 C -0.154629 4 C -0.746803 5 C 1.037180 6 C 0.327457 8 C -0.207736 9 O -0.317703 10 Cl 0.076406 Electronic spatial extent (au): = 1470.3503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9763 Y= 1.2055 Z= 0.0000 Tot= 4.1550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8548 YY= -54.5083 ZZ= -61.2045 XY= 0.5587 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3323 YY= 4.0142 ZZ= -2.6820 XY= 0.5587 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9410 YYY= 6.5716 ZZZ= 0.0000 XYY= 5.6615 XXY= 1.4048 XXZ= 0.0000 XZZ= -10.9895 YZZ= -4.4266 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.4736 YYYY= -704.0799 ZZZZ= -69.9800 XXXY= -195.9117 XXXZ= 0.0000 YYYX= -201.1687 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -298.4938 XXZZ= -211.2481 YYZZ= -148.5524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -77.5444 N-N= 4.605598100468D+02 E-N=-2.818629804455D+03 KE= 8.028426306235D+02 Symmetry A' KE= 7.468593220837D+02 Symmetry A" KE= 5.598330853984D+01 B after Tr= 0.036653 0.000000 -0.012213 Rot= 1.000000 0.000000 -0.000687 0.000000 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 Cl,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.3932409 B2=1.3911453 B3=1.38867029 B4=1.39663313 B5=1.38562559 B6=1.08186992 B7=1.48075133 B8=1.18580297 B9=1.83175686 B10=1.08037771 B11=1.0829308 B12=1.08354326 B13=1.08304335 A1=120.11901195 A2=120.19844018 A3=119.88635114 A4=119.99398722 A5=120.93853233 A6=116.5026399 A7=126.27329017 A8=115.32508054 A9=119.88142704 A10=119.67336275 A11=119.94199268 A12=120.17087121 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5Cl1O1\BESSELMAN\09- Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H5OCl benzoyl chloride\\0,1\C,0.0452753591,0.,0.007759163\C,0.0445154468,0. ,1.4009998534\C,1.2474542851,0.,2.0997297056\C,2.4542814683,0.,1.41272 65577\C,2.4600110922,0.,0.0161051775\C,1.2457126503,0.,-0.6842730484\H ,1.2641369239,0.,-1.765986072\C,3.6944741167,0.,-0.8016512252\O,3.7513 925131,0.,-1.9860873696\Cl,5.2620733613,0.,0.1459593416\H,3.3888158825 ,0.,1.9548164167\H,1.2470372297,0.,3.1826604259\H,-0.8947034028,0.,1.9 413089821\H,-0.8907515368,0.,-0.5370679084\\Version=ES64L-G16RevC.01\S tate=1-A'\HF=-805.3189393\RMSD=9.808e-09\RMSF=1.649e-05\Dipole=-1.3488 287,0.,0.9235641\Quadrupole=1.8337575,-1.9939683,0.1602107,0.,1.849997 1,0.\PG=CS [SG(C7H5Cl1O1)]\\@ The archive entry for this job was punched. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 21 minutes 40.6 seconds. Elapsed time: 0 days 0 hours 21 minutes 45.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 09:53:37 2024. 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-1704971/122253/Gau-1317037.chk" ------------------------ C7H5OCl benzoyl chloride ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0452753591,0.,0.007759163 C,0,0.0445154468,0.,1.4009998534 C,0,1.2474542851,0.,2.0997297056 C,0,2.4542814683,0.,1.4127265577 C,0,2.4600110922,0.,0.0161051775 C,0,1.2457126503,0.,-0.6842730484 H,0,1.2641369239,0.,-1.765986072 C,0,3.6944741167,0.,-0.8016512252 O,0,3.7513925131,0.,-1.9860873696 Cl,0,5.2620733613,0.,0.1459593416 H,0,3.3888158825,0.,1.9548164167 H,0,1.2470372297,0.,3.1826604259 H,0,-0.8947034028,0.,1.9413089821 H,0,-0.8907515368,0.,-0.5370679084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3856 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3966 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0804 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4018 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4808 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.1858 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.8318 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.994 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.1709 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.8351 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.119 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.942 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.939 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1984 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1282 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6734 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.8864 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2322 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.8814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7403 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.7571 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.5026 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0619 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.9385 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.9995 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 126.2733 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 115.3251 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 118.4016 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 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 0.045275 -0.000000 0.007759 2 6 0 0.044515 -0.000000 1.401000 3 6 0 1.247454 -0.000000 2.099730 4 6 0 2.454281 -0.000000 1.412727 5 6 0 2.460011 -0.000000 0.016105 6 6 0 1.245713 -0.000000 -0.684273 7 1 0 1.264137 -0.000000 -1.765986 8 6 0 3.694474 0.000000 -0.801651 9 8 0 3.751393 0.000000 -1.986087 10 17 0 5.262073 0.000000 0.145959 11 1 0 3.388816 0.000000 1.954816 12 1 0 1.247037 -0.000000 3.182660 13 1 0 -0.894703 -0.000000 1.941309 14 1 0 -0.890752 -0.000000 -0.537068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393241 0.000000 3 C 2.412794 1.391145 0.000000 4 C 2.788771 2.409795 1.388670 0.000000 5 C 2.414750 2.784341 2.410764 1.396633 0.000000 6 C 1.385626 2.406499 2.784003 2.420340 1.401803 7 H 2.152161 3.393711 3.865752 3.394209 2.146151 8 C 3.737887 4.263082 3.795513 2.538020 1.480751 9 O 4.208412 5.021284 4.792036 3.637916 2.382528 10 Cl 5.218628 5.366380 4.464794 3.080324 2.805070 11 H 3.869147 3.389846 2.146259 1.080378 2.149716 12 H 3.394736 2.149505 1.082931 2.142453 3.390926 13 H 2.149924 1.083543 2.148008 3.390442 3.867883 14 H 1.083043 2.151937 3.394794 3.871814 3.396117 6 7 8 9 10 6 C 0.000000 7 H 1.081870 0.000000 8 C 2.451573 2.614666 0.000000 9 O 2.823677 2.496975 1.185803 0.000000 10 Cl 4.101273 4.431595 1.831757 2.613002 0.000000 11 H 3.399659 4.284697 2.773363 3.957548 2.604046 12 H 3.866934 4.948676 4.675969 5.743496 5.034091 13 H 3.387486 4.290062 5.346436 6.083638 6.413204 14 H 2.141529 2.480682 4.592853 4.863040 6.190620 11 12 13 14 11 H 0.000000 12 H 2.468768 0.000000 13 H 4.283541 2.475481 0.000000 14 H 4.952190 4.290282 2.478380 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504390 2.131202 -0.000000 2 6 0 2.591682 1.260044 -0.000000 3 6 0 2.384057 -0.115520 -0.000000 4 6 0 1.093039 -0.627065 -0.000000 5 6 0 0.000000 0.242332 -0.000000 6 6 0 0.213447 1.627789 -0.000000 7 1 0 -0.641886 2.290244 -0.000000 8 6 0 -1.410306 -0.208958 0.000000 9 8 0 -2.369855 0.487744 0.000000 10 17 0 -1.651956 -2.024705 0.000000 11 1 0 0.931165 -1.695247 0.000000 12 1 0 3.229073 -0.792785 -0.000000 13 1 0 3.600827 1.654623 -0.000000 14 1 0 1.665062 3.202261 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1302699 0.9262048 0.7147267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5598100468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.63D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122253/Gau-1317037.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.318939275 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 281 NBasis= 281 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 281 NOA= 36 NOB= 36 NVA= 245 NVB= 245 **** Warning!!: The largest alpha MO coefficient is 0.14343981D+03 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. 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 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.96D-14 2.22D-09 XBig12= 1.64D+02 9.21D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.96D-14 2.22D-09 XBig12= 4.13D+01 1.34D+00. 42 vectors produced by pass 2 Test12= 1.96D-14 2.22D-09 XBig12= 7.08D-01 1.13D-01. 42 vectors produced by pass 3 Test12= 1.96D-14 2.22D-09 XBig12= 3.38D-03 8.62D-03. 42 vectors produced by pass 4 Test12= 1.96D-14 2.22D-09 XBig12= 8.93D-06 3.77D-04. 39 vectors produced by pass 5 Test12= 1.96D-14 2.22D-09 XBig12= 1.81D-08 1.64D-05. 21 vectors produced by pass 6 Test12= 1.96D-14 2.22D-09 XBig12= 2.62D-11 5.58D-07. 3 vectors produced by pass 7 Test12= 1.96D-14 2.22D-09 XBig12= 3.45D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 273 with 45 vectors. Isotropic polarizability for W= 0.000000 98.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -101.55284 -19.15738 -10.32853 -10.21971 -10.20698 Alpha occ. eigenvalues -- -10.20686 -10.20635 -10.20177 -10.20168 -9.46746 Alpha occ. eigenvalues -- -7.23104 -7.22324 -7.22205 -1.10281 -0.89455 Alpha occ. eigenvalues -- -0.84693 -0.79075 -0.77963 -0.66846 -0.63812 Alpha occ. eigenvalues -- -0.58532 -0.54062 -0.50290 -0.49145 -0.46902 Alpha occ. eigenvalues -- -0.45862 -0.45809 -0.45383 -0.39519 -0.39176 Alpha occ. eigenvalues -- -0.37587 -0.32817 -0.32816 -0.30376 -0.29018 Alpha occ. eigenvalues -- -0.28644 Alpha virt. eigenvalues -- -0.09045 -0.04053 -0.01158 0.00262 0.00838 Alpha virt. eigenvalues -- 0.01472 0.02287 0.03658 0.04362 0.04456 Alpha virt. eigenvalues -- 0.05277 0.07183 0.07367 0.07714 0.07921 Alpha virt. eigenvalues -- 0.09251 0.10967 0.11508 0.11873 0.12019 Alpha virt. eigenvalues -- 0.12169 0.13009 0.14463 0.14669 0.15207 Alpha virt. eigenvalues -- 0.15980 0.16367 0.17144 0.18221 0.18302 Alpha virt. eigenvalues -- 0.18801 0.19428 0.20241 0.21081 0.21659 Alpha virt. eigenvalues -- 0.22429 0.22956 0.23425 0.24171 0.25031 Alpha virt. eigenvalues -- 0.25432 0.26982 0.27619 0.28219 0.28692 Alpha virt. eigenvalues -- 0.29888 0.31092 0.31849 0.32438 0.33795 Alpha virt. eigenvalues -- 0.38103 0.39003 0.41525 0.43080 0.43602 Alpha virt. eigenvalues -- 0.45225 0.46172 0.46248 0.46907 0.48688 Alpha virt. eigenvalues -- 0.48972 0.49998 0.50301 0.51007 0.52289 Alpha virt. eigenvalues -- 0.52689 0.53566 0.54654 0.57261 0.58205 Alpha virt. eigenvalues -- 0.59454 0.60239 0.61386 0.61639 0.62230 Alpha virt. eigenvalues -- 0.63112 0.64942 0.66289 0.67388 0.68912 Alpha virt. eigenvalues -- 0.69755 0.71908 0.72927 0.74013 0.74653 Alpha virt. eigenvalues -- 0.75636 0.76694 0.77949 0.78651 0.79265 Alpha virt. eigenvalues -- 0.80613 0.80959 0.82232 0.82420 0.83749 Alpha virt. eigenvalues -- 0.85700 0.86499 0.93206 0.95077 0.95123 Alpha virt. eigenvalues -- 1.00342 1.02447 1.03529 1.06033 1.08026 Alpha virt. eigenvalues -- 1.11615 1.12910 1.14202 1.16530 1.18079 Alpha virt. eigenvalues -- 1.20504 1.21455 1.21662 1.25938 1.26504 Alpha virt. eigenvalues -- 1.27276 1.29784 1.30228 1.31407 1.31907 Alpha virt. eigenvalues -- 1.33078 1.37156 1.45891 1.47580 1.47797 Alpha virt. eigenvalues -- 1.50246 1.54117 1.54646 1.58753 1.60338 Alpha virt. eigenvalues -- 1.62931 1.65003 1.69310 1.70446 1.74910 Alpha virt. eigenvalues -- 1.76034 1.77190 1.88991 1.89089 1.91235 Alpha virt. eigenvalues -- 1.95840 2.02438 2.08852 2.15444 2.20945 Alpha virt. eigenvalues -- 2.26731 2.30224 2.32002 2.33243 2.38052 Alpha virt. eigenvalues -- 2.38961 2.43209 2.48234 2.48824 2.53806 Alpha virt. eigenvalues -- 2.54688 2.61317 2.61501 2.63296 2.64782 Alpha virt. eigenvalues -- 2.68803 2.71251 2.71692 2.72835 2.74271 Alpha virt. eigenvalues -- 2.75164 2.77863 2.81271 2.81609 2.83635 Alpha virt. eigenvalues -- 2.85651 2.89659 2.95931 3.04896 3.04988 Alpha virt. eigenvalues -- 3.07780 3.08794 3.10726 3.12197 3.15763 Alpha virt. eigenvalues -- 3.24792 3.25525 3.26182 3.26683 3.27997 Alpha virt. eigenvalues -- 3.30578 3.30775 3.32779 3.37135 3.37326 Alpha virt. eigenvalues -- 3.39105 3.42617 3.44149 3.44195 3.50585 Alpha virt. eigenvalues -- 3.51868 3.55190 3.55960 3.56694 3.59039 Alpha virt. eigenvalues -- 3.60005 3.60785 3.65920 3.68381 3.72703 Alpha virt. eigenvalues -- 3.73960 3.74045 3.78433 3.83649 3.85002 Alpha virt. eigenvalues -- 3.88974 3.89955 3.91475 3.94529 3.99000 Alpha virt. eigenvalues -- 4.05584 4.07973 4.12324 4.51230 4.53226 Alpha virt. eigenvalues -- 4.62516 4.79610 4.84776 5.03574 5.25338 Alpha virt. eigenvalues -- 5.28279 6.06186 6.76370 6.82951 6.99519 Alpha virt. eigenvalues -- 7.18660 7.21787 9.83596 23.64447 23.91636 Alpha virt. eigenvalues -- 23.98334 24.03802 24.07053 24.11106 24.14475 Alpha virt. eigenvalues -- 25.84194 26.15107 27.11312 49.99510 215.83593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001271 0.397920 0.237907 -0.694202 -0.493235 0.160099 2 C 0.397920 5.521094 0.260258 0.287413 -0.761611 0.116087 3 C 0.237907 0.260258 6.361412 -0.298425 -0.231502 -0.337724 4 C -0.694202 0.287413 -0.298425 10.096662 -0.792797 -2.471423 5 C -0.493235 -0.761611 -0.231502 -0.792797 8.248607 0.129897 6 C 0.160099 0.116087 -0.337724 -2.471423 0.129897 8.291950 7 H -0.058196 0.029605 -0.008046 0.007189 -0.079297 0.445381 8 C 0.262312 -0.102573 0.140647 0.138744 -1.064805 -0.251836 9 O 0.020455 -0.007076 -0.016796 -0.119508 0.091684 -0.015085 10 Cl -0.009231 -0.031769 -0.161146 0.298135 -0.099809 -0.237331 11 H -0.008962 0.035724 -0.064186 0.454879 -0.045997 0.013000 12 H 0.019454 -0.080937 0.420722 -0.042901 0.029933 -0.009672 13 H -0.074048 0.434744 -0.067640 0.022677 -0.003332 0.024850 14 H 0.420890 -0.074420 0.014660 0.003669 0.035084 -0.060137 7 8 9 10 11 12 1 C -0.058196 0.262312 0.020455 -0.009231 -0.008962 0.019454 2 C 0.029605 -0.102573 -0.007076 -0.031769 0.035724 -0.080937 3 C -0.008046 0.140647 -0.016796 -0.161146 -0.064186 0.420722 4 C 0.007189 0.138744 -0.119508 0.298135 0.454879 -0.042901 5 C -0.079297 -1.064805 0.091684 -0.099809 -0.045997 0.029933 6 C 0.445381 -0.251836 -0.015085 -0.237331 0.013000 -0.009672 7 H 0.533113 0.002997 0.006632 0.001042 -0.000349 0.000090 8 C 0.002997 6.410814 0.324614 0.394207 -0.050672 0.002462 9 O 0.006632 0.324614 8.100551 -0.067747 -0.000117 0.000015 10 Cl 0.001042 0.394207 -0.067747 16.849001 -0.012718 0.000751 11 H -0.000349 -0.050672 -0.000117 -0.012718 0.542071 -0.005717 12 H 0.000090 0.002462 0.000015 0.000751 -0.005717 0.576208 13 H -0.000335 0.000865 0.000004 -0.000036 -0.000352 -0.005558 14 H -0.005338 -0.000041 0.000078 0.000245 0.000085 -0.000362 13 14 1 C -0.074048 0.420890 2 C 0.434744 -0.074420 3 C -0.067640 0.014660 4 C 0.022677 0.003669 5 C -0.003332 0.035084 6 C 0.024850 -0.060137 7 H -0.000335 -0.005338 8 C 0.000865 -0.000041 9 O 0.000004 0.000078 10 Cl -0.000036 0.000245 11 H -0.000352 0.000085 12 H -0.005558 -0.000362 13 H 0.576894 -0.005454 14 H -0.005454 0.575046 Mulliken charges: 1 1 C -0.182431 2 C -0.024457 3 C -0.250141 4 C -0.890114 5 C 1.037181 6 C 0.201943 7 H 0.125513 8 C -0.207735 9 O -0.317703 10 Cl 0.076406 11 H 0.143311 12 H 0.095512 13 H 0.096722 14 H 0.095994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086437 2 C 0.072265 3 C -0.154629 4 C -0.746803 5 C 1.037181 6 C 0.327457 8 C -0.207735 9 O -0.317703 10 Cl 0.076406 APT charges: 1 1 C -0.092616 2 C 0.042387 3 C -0.085182 4 C 0.011152 5 C -0.309236 6 C 0.025311 7 H 0.081164 8 C 1.415524 9 O -0.780358 10 Cl -0.513963 11 H 0.083678 12 H 0.040512 13 H 0.042740 14 H 0.038887 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053728 2 C 0.085126 3 C -0.044670 4 C 0.094829 5 C -0.309236 6 C 0.106475 8 C 1.415524 9 O -0.780358 10 Cl -0.513963 Electronic spatial extent (au): = 1470.3503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9763 Y= 1.2055 Z= -0.0000 Tot= 4.1550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8548 YY= -54.5083 ZZ= -61.2045 XY= 0.5587 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3323 YY= 4.0142 ZZ= -2.6820 XY= 0.5587 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9409 YYY= 6.5717 ZZZ= 0.0000 XYY= 5.6615 XXY= 1.4048 XXZ= -0.0000 XZZ= -10.9895 YZZ= -4.4266 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.4737 YYYY= -704.0799 ZZZZ= -69.9800 XXXY= -195.9118 XXXZ= 0.0000 YYYX= -201.1687 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -298.4938 XXZZ= -211.2481 YYZZ= -148.5524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -77.5444 N-N= 4.605598100468D+02 E-N=-2.818629805105D+03 KE= 8.028426315769D+02 Symmetry A' KE= 7.468593227864D+02 Symmetry A" KE= 5.598330879054D+01 Exact polarizability: 124.799 14.282 116.540 -0.000 -0.000 55.597 Approx polarizability: 198.792 3.975 197.208 -0.000 -0.000 88.705 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1828 -1.7459 -0.0017 -0.0015 0.0017 4.5343 Low frequencies --- 42.0168 152.3033 190.3175 Diagonal vibrational polarizability: 8.6911196 21.3623195 8.5568815 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 -- 42.0142 152.3032 190.3175 Red. masses -- 6.2982 5.1510 7.6968 Frc consts -- 0.0066 0.0704 0.1643 IR Inten -- 0.2139 0.3154 0.8886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.25 0.00 -0.00 -0.04 0.11 -0.06 -0.00 2 6 -0.00 0.00 -0.05 0.00 -0.00 -0.28 -0.00 -0.20 0.00 3 6 -0.00 -0.00 0.20 0.00 0.00 -0.07 -0.18 -0.17 0.00 4 6 -0.00 -0.00 0.24 -0.00 0.00 0.24 -0.24 0.03 -0.00 5 6 0.00 0.00 0.06 -0.00 0.00 0.31 -0.14 0.17 -0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.26 0.02 0.14 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.34 0.12 0.26 -0.00 8 6 0.00 0.00 0.12 -0.00 -0.00 0.06 -0.10 0.11 -0.00 9 8 -0.00 -0.00 0.33 -0.00 -0.00 -0.21 -0.22 -0.06 0.00 10 17 -0.00 -0.00 -0.20 0.00 -0.00 -0.06 0.29 0.03 0.00 11 1 -0.00 -0.00 0.43 0.00 0.00 0.33 -0.38 0.06 -0.00 12 1 -0.00 -0.00 0.37 -0.00 -0.00 -0.19 -0.28 -0.29 0.00 13 1 0.00 -0.00 -0.10 0.00 0.00 -0.60 0.05 -0.33 0.00 14 1 0.00 0.00 -0.46 -0.00 -0.00 -0.15 0.27 -0.08 -0.00 4 5 6 A' A' A" Frequencies -- 314.8234 410.3141 411.9651 Red. masses -- 8.4654 13.8597 2.8583 Frc consts -- 0.4943 1.3748 0.2858 IR Inten -- 16.4735 12.9213 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.11 -0.00 0.08 -0.08 -0.00 0.00 -0.00 -0.19 2 6 -0.22 -0.03 -0.00 0.18 0.07 -0.00 -0.00 -0.00 -0.02 3 6 -0.04 -0.07 0.00 0.20 0.06 0.00 -0.00 0.00 0.21 4 6 0.03 -0.21 -0.00 0.19 -0.01 -0.00 -0.00 0.00 -0.19 5 6 0.01 -0.22 0.00 0.01 -0.12 -0.00 -0.00 0.00 -0.02 6 6 -0.19 -0.24 0.00 0.08 -0.16 0.00 -0.00 0.00 0.22 7 1 -0.30 -0.39 0.00 0.09 -0.14 0.00 -0.00 0.00 0.50 8 6 0.03 0.01 0.00 -0.12 -0.15 -0.00 -0.00 0.00 -0.03 9 8 0.15 0.19 0.00 -0.42 -0.49 0.00 0.00 0.00 0.00 10 17 0.18 0.23 -0.00 -0.03 0.36 -0.00 0.00 -0.00 0.01 11 1 0.11 -0.22 -0.00 0.35 -0.04 -0.00 -0.00 0.00 -0.46 12 1 0.06 0.06 0.00 0.20 0.07 0.00 -0.00 0.00 0.45 13 1 -0.26 0.07 -0.00 0.15 0.15 -0.00 -0.00 0.00 -0.04 14 1 -0.36 -0.10 -0.00 -0.05 -0.06 -0.00 -0.00 0.00 -0.41 7 8 9 A" A' A' Frequencies -- 433.7502 502.8652 632.6884 Red. masses -- 3.7507 9.5865 6.4499 Frc consts -- 0.4158 1.4283 1.5212 IR Inten -- 0.1940 5.1180 2.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.05 -0.08 0.00 0.14 0.32 -0.00 2 6 -0.00 0.00 0.23 0.19 0.13 0.00 -0.08 0.13 -0.00 3 6 -0.00 -0.00 -0.12 0.13 0.13 -0.00 -0.32 0.11 0.00 4 6 -0.00 0.00 -0.11 0.13 -0.03 0.00 -0.13 -0.30 0.00 5 6 0.00 0.00 0.29 -0.09 -0.18 0.00 0.07 -0.13 0.00 6 6 0.00 0.00 -0.07 0.09 -0.24 -0.00 0.29 -0.10 0.00 7 1 0.00 0.00 -0.28 0.14 -0.18 -0.00 0.18 -0.25 0.00 8 6 0.00 -0.00 0.20 -0.37 0.22 0.00 0.03 0.03 -0.00 9 8 0.00 -0.00 -0.09 -0.30 0.35 0.00 -0.02 -0.05 -0.00 10 17 -0.00 -0.00 -0.02 0.07 -0.14 -0.00 0.00 0.01 0.00 11 1 -0.00 0.00 -0.38 0.39 -0.07 0.00 0.03 -0.33 -0.00 12 1 -0.00 -0.00 -0.33 0.13 0.12 -0.00 -0.20 0.27 0.00 13 1 -0.00 -0.00 0.50 0.16 0.20 0.00 0.08 -0.26 0.00 14 1 0.00 0.00 -0.42 -0.19 -0.05 0.00 -0.01 0.35 -0.00 10 11 12 A" A' A" Frequencies -- 663.6088 681.0809 699.3303 Red. masses -- 4.8125 7.6188 1.6939 Frc consts -- 1.2487 2.0823 0.4881 IR Inten -- 20.0284 105.2380 49.4086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.11 -0.09 0.16 -0.00 0.00 0.00 -0.13 2 6 -0.00 -0.00 -0.16 -0.27 -0.09 -0.00 0.00 -0.00 0.06 3 6 -0.00 -0.00 0.12 0.20 -0.21 0.00 -0.00 0.00 -0.13 4 6 -0.00 -0.00 -0.15 0.21 -0.23 0.00 0.00 -0.00 0.07 5 6 0.00 0.00 -0.08 0.27 0.09 0.00 0.00 -0.00 -0.11 6 6 0.00 0.00 -0.13 -0.04 0.16 0.00 -0.00 0.00 0.07 7 1 0.00 0.00 0.14 -0.21 -0.06 0.00 -0.00 -0.00 0.50 8 6 0.00 0.00 0.46 0.07 0.34 -0.00 0.00 0.00 0.05 9 8 -0.00 -0.00 -0.14 -0.22 -0.05 -0.00 -0.00 -0.00 -0.02 10 17 -0.00 -0.00 -0.03 -0.02 -0.05 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.08 -0.03 -0.20 -0.00 0.00 -0.00 0.52 12 1 0.00 -0.00 0.57 0.43 0.08 0.00 0.00 0.00 0.21 13 1 -0.00 -0.00 -0.05 -0.31 0.00 0.00 -0.00 0.00 0.58 14 1 0.00 0.00 0.56 0.18 0.12 -0.00 -0.00 0.00 0.20 13 14 15 A" A" A' Frequencies -- 794.3752 858.7339 878.3827 Red. masses -- 2.0447 1.2481 7.3228 Frc consts -- 0.7602 0.5423 3.3289 IR Inten -- 20.9913 0.0435 240.5584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.08 -0.29 -0.00 2 6 0.00 0.00 -0.12 0.00 0.00 -0.00 0.11 0.07 -0.00 3 6 0.00 0.00 -0.01 0.00 -0.00 0.07 -0.17 0.14 0.00 4 6 -0.00 0.00 -0.08 -0.00 0.00 0.08 -0.09 0.07 0.00 5 6 -0.00 0.00 0.21 -0.00 0.00 0.00 0.08 0.05 0.00 6 6 -0.00 0.00 -0.08 0.00 -0.00 -0.07 0.00 -0.20 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.47 0.03 -0.19 0.00 8 6 -0.00 -0.00 -0.14 -0.00 -0.00 -0.00 0.33 0.46 -0.00 9 8 0.00 -0.00 0.04 0.00 0.00 0.00 -0.03 -0.14 0.00 10 17 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.03 0.00 11 1 -0.00 0.00 0.06 -0.00 0.00 -0.49 -0.13 0.09 -0.00 12 1 0.00 0.00 0.58 0.00 -0.00 -0.49 -0.31 -0.03 -0.00 13 1 0.00 -0.00 0.51 0.00 -0.00 0.02 0.07 0.16 0.00 14 1 0.00 -0.00 0.55 0.00 -0.00 0.53 -0.43 -0.25 0.00 16 17 18 A" A" A" Frequencies -- 961.6881 994.5473 1011.4571 Red. masses -- 1.4147 1.3802 1.3221 Frc consts -- 0.7709 0.8044 0.7969 IR Inten -- 2.0145 0.0682 0.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 0.08 0.00 -0.00 0.09 2 6 -0.00 -0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.10 3 6 -0.00 0.00 0.01 0.00 0.00 -0.10 -0.00 0.00 0.08 4 6 0.00 0.00 -0.11 -0.00 -0.00 0.09 0.00 -0.00 -0.04 5 6 0.00 -0.00 0.07 -0.00 0.00 0.01 0.00 -0.00 0.01 6 6 -0.00 -0.00 -0.09 -0.00 0.00 -0.10 -0.00 0.00 -0.05 7 1 -0.00 -0.00 0.51 0.00 0.00 0.53 -0.00 0.00 0.34 8 6 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 9 8 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 10 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 0.00 0.59 -0.00 -0.00 -0.46 0.00 -0.00 0.25 12 1 -0.00 0.00 -0.07 0.00 0.00 0.51 -0.00 0.00 -0.46 13 1 -0.00 -0.00 -0.59 0.00 0.00 -0.10 0.00 -0.00 0.56 14 1 0.00 0.00 0.05 0.00 -0.00 -0.44 0.00 -0.00 -0.52 19 20 21 A' A' A' Frequencies -- 1020.5709 1048.5105 1109.9937 Red. masses -- 6.2467 2.1821 1.5651 Frc consts -- 3.8334 1.4134 1.1361 IR Inten -- 2.3001 2.1775 2.9004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.05 0.18 0.00 -0.03 -0.07 -0.00 2 6 -0.38 -0.14 -0.00 0.12 0.05 -0.00 -0.03 0.08 0.00 3 6 0.02 -0.02 -0.00 0.09 -0.17 0.00 0.08 -0.04 0.00 4 6 0.06 0.39 0.00 -0.07 0.06 -0.00 -0.08 -0.08 -0.00 5 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.04 0.04 0.00 6 6 0.31 -0.25 -0.00 -0.00 -0.10 -0.00 0.11 0.01 0.00 7 1 0.31 -0.28 0.00 -0.22 -0.37 0.00 0.40 0.36 0.00 8 6 -0.02 -0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.02 -0.00 9 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 10 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.41 -0.00 -0.43 0.12 0.00 -0.45 -0.03 0.00 12 1 0.04 0.03 0.00 -0.13 -0.47 -0.00 0.25 0.15 -0.00 13 1 -0.40 -0.14 0.00 0.13 0.06 0.00 -0.21 0.52 -0.00 14 1 0.03 0.01 -0.00 -0.44 0.25 -0.00 -0.24 -0.04 -0.00 22 23 24 A' A' A' Frequencies -- 1187.7783 1193.9292 1217.8039 Red. masses -- 1.1505 1.6417 2.0229 Frc consts -- 0.9563 1.3788 1.7676 IR Inten -- 5.2140 138.8909 73.7203 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.01 0.06 -0.00 -0.07 -0.06 -0.00 2 6 -0.02 0.07 -0.00 -0.02 0.00 0.00 0.01 0.01 0.00 3 6 -0.03 -0.04 -0.00 0.02 -0.06 -0.00 -0.10 -0.02 0.00 4 6 0.00 -0.00 0.00 0.04 0.00 0.00 0.07 -0.01 -0.00 5 6 0.03 0.02 -0.00 -0.17 -0.08 -0.00 0.20 0.09 0.00 6 6 -0.01 -0.02 -0.00 0.01 0.03 -0.00 0.06 0.04 -0.00 7 1 -0.17 -0.22 -0.00 0.32 0.43 0.00 0.19 0.21 0.00 8 6 -0.01 -0.01 0.00 0.07 0.08 -0.00 -0.07 -0.09 -0.00 9 8 -0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.03 -0.00 10 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.07 -0.01 -0.00 0.66 -0.10 -0.00 0.23 -0.02 0.00 12 1 -0.27 -0.33 0.00 -0.22 -0.36 0.00 -0.43 -0.43 -0.00 13 1 -0.24 0.63 -0.00 -0.06 0.11 -0.00 -0.00 0.03 -0.00 14 1 0.51 -0.09 0.00 -0.13 0.08 0.00 -0.64 0.03 0.00 25 26 27 A' A' A' Frequencies -- 1333.9264 1355.7063 1483.5848 Red. masses -- 3.7934 1.6040 2.1629 Frc consts -- 3.9768 1.7370 2.8048 IR Inten -- 2.3762 6.7857 18.6109 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 0.00 -0.05 -0.01 0.00 0.14 0.04 0.00 2 6 -0.05 0.13 -0.00 0.04 -0.11 -0.00 0.04 -0.11 -0.00 3 6 -0.09 -0.17 -0.00 0.04 0.02 -0.00 -0.13 -0.05 -0.00 4 6 0.12 -0.05 0.00 -0.13 -0.01 0.00 0.07 0.09 0.00 5 6 -0.14 0.30 -0.00 -0.01 0.04 -0.00 0.04 -0.16 -0.00 6 6 -0.08 -0.13 -0.00 0.10 0.08 -0.00 -0.09 0.05 -0.00 7 1 -0.16 -0.24 -0.00 -0.33 -0.48 -0.00 -0.04 0.14 -0.00 8 6 -0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.02 0.00 9 8 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 10 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.38 -0.09 -0.00 0.58 -0.12 -0.00 -0.18 0.14 -0.00 12 1 0.37 0.39 0.00 0.17 0.18 0.00 0.18 0.37 0.00 13 1 0.05 -0.10 0.00 -0.13 0.31 0.00 -0.24 0.59 0.00 14 1 -0.46 0.05 0.00 -0.26 0.02 0.00 -0.47 0.15 0.00 28 29 30 A' A' A' Frequencies -- 1523.1406 1617.7020 1634.7016 Red. masses -- 2.0933 5.2020 5.3214 Frc consts -- 2.8614 8.0208 8.3783 IR Inten -- 0.2904 7.9969 23.2106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.00 0.06 -0.17 -0.00 -0.31 -0.01 -0.00 2 6 0.10 0.01 0.00 -0.10 0.34 0.00 0.15 0.01 0.00 3 6 -0.06 -0.12 0.00 -0.02 -0.24 0.00 -0.23 -0.13 0.00 4 6 -0.10 0.07 -0.00 -0.13 0.14 -0.00 0.31 0.01 -0.00 5 6 0.13 0.04 0.00 0.09 -0.26 0.00 -0.19 -0.01 0.00 6 6 -0.05 -0.12 0.00 0.07 0.22 0.00 0.24 0.13 0.00 7 1 0.34 0.36 0.00 -0.26 -0.19 0.00 -0.12 -0.34 -0.00 8 6 -0.01 -0.01 -0.00 0.03 0.00 -0.00 0.03 -0.01 -0.00 9 8 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 10 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.43 -0.00 0.00 0.29 0.09 0.00 -0.40 0.12 0.00 12 1 0.34 0.37 0.00 0.29 0.11 -0.00 0.11 0.31 -0.00 13 1 0.07 0.12 -0.00 0.23 -0.49 -0.00 0.13 0.12 -0.00 14 1 0.45 -0.00 -0.00 -0.10 -0.16 -0.00 0.38 -0.12 0.00 31 32 33 A' A' A' Frequencies -- 1828.0518 3168.7414 3180.8856 Red. masses -- 13.1544 1.0866 1.0900 Frc consts -- 25.8999 6.4285 6.4977 IR Inten -- 331.3965 0.4811 8.1717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.01 0.04 -0.00 -0.01 -0.06 0.00 2 6 -0.01 -0.01 -0.00 -0.06 -0.02 0.00 -0.01 0.00 0.00 3 6 0.02 0.03 0.00 0.03 -0.02 0.00 0.04 -0.04 -0.00 4 6 -0.03 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 5 6 -0.07 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.02 -0.05 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 7 1 0.07 0.05 0.00 -0.09 0.07 0.00 0.17 -0.14 -0.00 8 6 0.70 -0.40 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 8 -0.46 0.33 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.03 -0.00 -0.01 -0.07 0.00 -0.02 -0.12 0.00 12 1 -0.02 -0.03 -0.00 -0.34 0.27 -0.00 -0.52 0.41 0.00 13 1 -0.02 0.01 0.00 0.69 0.27 -0.00 0.09 0.03 -0.00 14 1 0.02 0.02 0.00 -0.07 -0.48 0.00 0.10 0.69 0.00 34 35 36 A' A' A' Frequencies -- 3189.4613 3203.3979 3216.2269 Red. masses -- 1.0945 1.0937 1.0922 Frc consts -- 6.5601 6.6124 6.6566 IR Inten -- 9.6747 4.1826 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 2 6 -0.05 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 3 6 -0.04 0.03 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.02 0.01 0.00 -0.07 0.05 -0.00 -0.00 0.00 0.00 7 1 0.20 -0.16 0.00 0.73 -0.57 -0.00 0.02 -0.01 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.02 0.15 -0.00 -0.01 -0.05 -0.00 0.14 0.96 -0.00 12 1 0.44 -0.36 -0.00 -0.04 0.03 0.00 -0.16 0.12 -0.00 13 1 0.60 0.24 0.00 -0.10 -0.04 0.00 -0.04 -0.02 0.00 14 1 0.06 0.40 -0.00 -0.05 -0.33 -0.00 -0.00 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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: 140.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 576.544910 1948.533696 2525.078606 X 0.831182 -0.556000 0.000000 Y 0.556000 0.831182 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15023 0.04445 0.03430 Rotational constants (GHZ): 3.13027 0.92620 0.71473 Zero-point vibrational energy 264065.8 (Joules/Mol) 63.11325 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.45 219.13 273.82 452.96 590.35 (Kelvin) 592.73 624.07 723.51 910.30 954.79 979.92 1006.18 1142.93 1235.53 1263.80 1383.65 1430.93 1455.26 1468.37 1508.57 1597.03 1708.95 1717.80 1752.15 1919.22 1950.56 2134.55 2191.46 2327.51 2351.97 2630.16 4559.11 4576.58 4588.92 4608.98 4627.43 Zero-point correction= 0.100577 (Hartree/Particle) Thermal correction to Energy= 0.107972 Thermal correction to Enthalpy= 0.108916 Thermal correction to Gibbs Free Energy= 0.067342 Sum of electronic and zero-point Energies= -805.218362 Sum of electronic and thermal Energies= -805.210967 Sum of electronic and thermal Enthalpies= -805.210023 Sum of electronic and thermal Free Energies= -805.251597 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.754 27.443 87.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.721 Rotational 0.889 2.981 29.430 Vibrational 65.976 21.482 17.350 Vibration 1 0.595 1.980 5.162 Vibration 2 0.619 1.900 2.643 Vibration 3 0.634 1.853 2.225 Vibration 4 0.702 1.645 1.337 Vibration 5 0.774 1.448 0.926 Vibration 6 0.776 1.444 0.920 Vibration 7 0.794 1.397 0.846 Vibration 8 0.858 1.244 0.651 Q Log10(Q) Ln(Q) Total Bot 0.105857D-30 -30.975279 -71.323215 Total V=0 0.193667D+16 15.287055 35.199745 Vib (Bot) 0.269655D-44 -44.569192 -102.624356 Vib (Bot) 1 0.492381D+01 0.692301 1.594083 Vib (Bot) 2 0.133046D+01 0.124001 0.285523 Vib (Bot) 3 0.105149D+01 0.021805 0.050208 Vib (Bot) 4 0.598940D+00 -0.222617 -0.512594 Vib (Bot) 5 0.431085D+00 -0.365437 -0.841449 Vib (Bot) 6 0.428826D+00 -0.367719 -0.846703 Vib (Bot) 7 0.400524D+00 -0.397371 -0.914981 Vib (Bot) 8 0.326001D+00 -0.486781 -1.120856 Vib (V=0) 0.493335D+02 1.693142 3.898604 Vib (V=0) 1 0.544913D+01 0.736327 1.695456 Vib (V=0) 2 0.192131D+01 0.283597 0.653006 Vib (V=0) 3 0.166432D+01 0.221236 0.509414 Vib (V=0) 4 0.128021D+01 0.107282 0.247025 Vib (V=0) 5 0.116018D+01 0.064524 0.148573 Vib (V=0) 6 0.115870D+01 0.063973 0.147303 Vib (V=0) 7 0.114064D+01 0.057149 0.131590 Vib (V=0) 8 0.109689D+01 0.040163 0.092478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.651118D+08 7.813659 17.991616 Rotational 0.602912D+06 5.780254 13.309526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013532 -0.000000000 0.000030524 2 6 -0.000006588 -0.000000000 -0.000024239 3 6 0.000031807 0.000000000 -0.000003016 4 6 -0.000021119 -0.000000000 0.000031402 5 6 -0.000024735 -0.000000000 -0.000029007 6 6 0.000038717 0.000000000 0.000000254 7 1 -0.000002844 -0.000000000 0.000003568 8 6 0.000017840 0.000000000 -0.000026441 9 8 0.000002262 -0.000000000 0.000049124 10 17 -0.000019194 -0.000000000 -0.000015508 11 1 0.000003997 0.000000000 -0.000010885 12 1 -0.000003933 -0.000000000 -0.000004007 13 1 -0.000001835 -0.000000000 -0.000004496 14 1 -0.000000843 -0.000000000 0.000002727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049124 RMS 0.000016485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049072 RMS 0.000009681 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 --- 0.00260 0.01579 0.01700 0.01759 0.02141 Eigenvalues --- 0.02324 0.02504 0.02720 0.02829 0.02852 Eigenvalues --- 0.08246 0.10195 0.10966 0.11446 0.11785 Eigenvalues --- 0.12438 0.12682 0.18591 0.19149 0.19673 Eigenvalues --- 0.20492 0.23879 0.27296 0.31475 0.34272 Eigenvalues --- 0.35611 0.35668 0.35852 0.36395 0.37965 Eigenvalues --- 0.41353 0.43190 0.45798 0.46055 0.50642 Eigenvalues --- 0.90817 Angle between quadratic step and forces= 38.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00002 0.00000 -0.00008 -0.00008 2.63276 R2 2.61845 0.00002 0.00000 0.00007 0.00007 2.61852 R3 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R4 2.62888 0.00001 0.00000 0.00005 0.00005 2.62894 R5 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R6 2.62421 -0.00002 0.00000 -0.00008 -0.00008 2.62413 R7 2.04644 -0.00000 0.00000 -0.00001 -0.00001 2.04643 R8 2.63925 0.00001 0.00000 0.00006 0.00006 2.63931 R9 2.04162 -0.00000 0.00000 -0.00001 -0.00001 2.04161 R10 2.64902 -0.00003 0.00000 -0.00010 -0.00010 2.64893 R11 2.79821 -0.00000 0.00000 0.00001 0.00001 2.79823 R12 2.04444 -0.00000 0.00000 -0.00001 -0.00001 2.04443 R13 2.24084 -0.00005 0.00000 -0.00004 -0.00004 2.24080 R14 3.46152 -0.00002 0.00000 -0.00016 -0.00016 3.46136 A1 2.09429 0.00000 0.00000 0.00001 0.00001 2.09430 A2 2.09738 -0.00000 0.00000 -0.00001 -0.00001 2.09736 A3 2.09152 0.00000 0.00000 0.00001 0.00001 2.09152 A4 2.09647 0.00000 0.00000 0.00001 0.00001 2.09649 A5 2.09338 -0.00001 0.00000 -0.00004 -0.00004 2.09335 A6 2.09333 0.00000 0.00000 0.00002 0.00002 2.09335 A7 2.09786 -0.00000 0.00000 -0.00002 -0.00002 2.09784 A8 2.09663 -0.00000 0.00000 -0.00004 -0.00004 2.09659 A9 2.08869 0.00001 0.00000 0.00006 0.00006 2.08875 A10 2.09241 0.00000 0.00000 0.00000 0.00000 2.09242 A11 2.09845 0.00001 0.00000 0.00010 0.00010 2.09855 A12 2.09233 -0.00001 0.00000 -0.00011 -0.00011 2.09222 A13 2.08986 0.00000 0.00000 0.00002 0.00002 2.08988 A14 2.15997 -0.00001 0.00000 -0.00006 -0.00006 2.15991 A15 2.03335 0.00001 0.00000 0.00004 0.00004 2.03339 A16 2.09548 -0.00000 0.00000 -0.00002 -0.00002 2.09545 A17 2.11078 -0.00000 0.00000 -0.00003 -0.00003 2.11075 A18 2.07693 0.00000 0.00000 0.00005 0.00005 2.07698 A19 2.20388 0.00000 0.00000 -0.00002 -0.00002 2.20386 A20 2.01280 0.00000 0.00000 0.00004 0.00004 2.01284 A21 2.06650 -0.00001 0.00000 -0.00002 -0.00002 2.06648 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-9.535475D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3856 -DE/DX = 0.0 ! ! R3 R(1,14) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4808 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1858 -DE/DX = 0.0 ! ! R14 R(8,10) 1.8318 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.994 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1709 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.8351 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.119 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.942 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1984 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1282 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6734 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8864 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2322 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.8814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7403 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.7571 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.5026 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0619 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.9385 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9995 -DE/DX = 0.0 ! ! A19 A(5,8,9) 126.2733 -DE/DX = 0.0 ! ! A20 A(5,8,10) 115.3251 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.4016 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -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 0.163472D+01 0.415504D+01 0.138597D+02 x -0.134883D+01 -0.342838D+01 -0.114358D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.923563D+00 0.234746D+01 0.783029D+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 0.989791D+02 0.146672D+02 0.163194D+02 aniso 0.699825D+02 0.103703D+02 0.115386D+02 xx 0.133716D+03 0.198146D+02 0.220468D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.555974D+02 0.823868D+01 0.916677D+01 zx -0.713029D+01 -0.105660D+01 -0.117563D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.107624D+03 0.159482D+02 0.177448D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06043588 -0.00000000 -0.06231112 6 2.23201850 -0.00000000 1.42634430 6 4.60580258 -0.00000000 0.29666371 6 4.82305033 -0.00000000 -2.31853481 6 2.65150224 -0.00000000 -3.81854853 6 0.26302006 -0.00000000 -2.67291548 1 -1.40395770 -0.00000000 -3.85651645 6 2.69437949 -0.00000000 -6.61643448 8 0.90832955 -0.00000000 -7.96972760 17 5.84555155 0.00000000 -8.04899405 1 6.66603780 0.00000000 -3.19694312 1 6.29390413 0.00000000 1.45348719 1 2.07174749 -0.00000000 3.46766226 1 -1.78841298 -0.00000000 0.81550198 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163472D+01 0.415504D+01 0.138597D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163472D+01 0.415504D+01 0.138597D+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 0.989791D+02 0.146672D+02 0.163194D+02 aniso 0.699825D+02 0.103703D+02 0.115386D+02 xx 0.109304D+03 0.161972D+02 0.180219D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.555974D+02 0.823868D+01 0.916677D+01 zx -0.958457D+01 -0.142029D+01 -0.158028D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132035D+03 0.195656D+02 0.217697D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5Cl1O1\BESSELMAN\09- Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H5OCl benzoyl chloride\\0,1\C,0.0452753591,0.,0.007 759163\C,0.0445154468,0.,1.4009998534\C,1.2474542851,0.,2.0997297056\C ,2.4542814683,0.,1.4127265577\C,2.4600110922,0.,0.0161051775\C,1.24571 26503,0.,-0.6842730484\H,1.2641369239,0.,-1.765986072\C,3.6944741167,0 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00000184,0.,0.00000450,0.00000084,0.,-0.00000273\\\@ The archive entry for this job was punched. Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 17 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 17 minutes 38.0 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 10:11:15 2024.