Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513581/Gau-20966.inp" -scrdir="/scratch/webmo-13362/513581/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20967. 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 5-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------------- C7H5O3Cl mcPBA syn syn ---------------------- 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 O 9 B9 8 A8 5 D7 0 H 10 B10 9 A9 8 D8 0 O 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 Cl 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.5 B9 1.46 B10 1.05 B11 1.275 B12 1.09 B13 1.76 B14 1.09 B15 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. A13 120. A14 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 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(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,15) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,14) 1.76 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 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) 1.5 estimate D2E/DX2 ! ! R14 R(8,12) 1.275 estimate D2E/DX2 ! ! R15 R(9,10) 1.46 estimate D2E/DX2 ! ! R16 R(10,11) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,13) 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(5,8,12) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 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(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 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) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,12) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,10,11) 0.0 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= 80 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 5.100024 0.000000 -0.020000 10 8 0 6.364421 0.000000 -0.750000 11 1 0 6.364421 0.000000 -1.800000 12 8 0 3.800985 0.000000 -2.045000 13 1 0 3.411274 0.000000 1.969500 14 17 0 1.233653 0.000000 3.896750 15 1 0 -0.943968 0.000000 1.969500 16 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 5.100063 5.300643 4.427233 3.002962 2.632793 10 O 6.408459 6.725645 5.887113 4.462729 3.968627 11 H 6.614065 7.134651 6.467053 5.058152 4.292726 12 O 4.316192 5.146350 4.906957 3.717006 2.441460 13 H 3.939000 3.454536 2.184034 1.090000 2.184034 14 Cl 4.087366 2.762955 1.760000 2.762955 4.087366 15 H 2.184034 1.090000 2.184034 3.454536 3.939000 16 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 3.927853 4.257374 1.500000 0.000000 10 O 5.130906 5.237557 2.563513 1.460000 0.000000 11 H 5.244805 5.130768 2.762626 2.183369 1.050000 12 O 2.892649 2.578783 1.275000 2.405852 2.871972 13 H 3.454536 4.355242 2.767081 2.609595 4.014568 14 Cl 4.609000 5.699000 5.326326 5.503613 6.922215 15 H 3.454536 4.355242 5.479000 6.363014 7.797963 16 H 2.184034 2.514500 4.750285 6.066750 7.311263 11 12 13 14 15 11 H 0.000000 12 O 2.575117 0.000000 13 H 4.788549 4.033371 0.000000 14 Cl 7.666664 6.472680 2.907976 0.000000 15 H 8.223240 6.215367 4.355242 2.907976 0.000000 16 H 7.415360 4.976402 5.029000 4.946835 2.514500 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 1.881913 1.792807 0.000000 2 6 0 0.648259 2.505057 0.000000 3 6 0 -0.585394 1.792807 0.000000 4 6 0 -0.585394 0.368307 0.000000 5 6 0 0.648259 -0.343943 0.000000 6 6 0 1.881913 0.368307 0.000000 7 1 0 2.825880 -0.176693 0.000000 8 6 0 0.648259 -1.883943 0.000000 9 8 0 -0.650779 -2.633943 0.000000 10 8 0 -0.650779 -4.093943 0.000000 11 1 0 0.258548 -4.618943 0.000000 12 8 0 1.752442 -2.521443 0.000000 13 1 0 -1.529361 -0.176693 0.000000 14 17 0 -2.109599 2.672807 0.000000 15 1 0 0.648259 3.595057 0.000000 16 1 0 2.825880 2.337807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6342425 0.5021638 0.3841298 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.3518977254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 5.50D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.490372515 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56547 -19.25378 -19.22796 -19.16746 -10.35623 Alpha occ. eigenvalues -- -10.28167 -10.25433 -10.23686 -10.23641 -10.23271 Alpha occ. eigenvalues -- -10.23215 -9.48146 -7.24562 -7.23566 -7.23532 Alpha occ. eigenvalues -- -1.11878 -1.03128 -0.91274 -0.90132 -0.85168 Alpha occ. eigenvalues -- -0.78245 -0.75197 -0.66624 -0.63163 -0.59829 Alpha occ. eigenvalues -- -0.54968 -0.52017 -0.48770 -0.47377 -0.46801 Alpha occ. eigenvalues -- -0.45000 -0.44924 -0.41949 -0.40781 -0.39704 Alpha occ. eigenvalues -- -0.38662 -0.37794 -0.37511 -0.34349 -0.32893 Alpha occ. eigenvalues -- -0.29505 -0.28421 -0.27237 -0.26395 Alpha virt. eigenvalues -- -0.08048 -0.04139 -0.03879 0.01207 0.01258 Alpha virt. eigenvalues -- 0.05898 0.09980 0.12495 0.13003 0.14402 Alpha virt. eigenvalues -- 0.15053 0.16396 0.22276 0.23566 0.24855 Alpha virt. eigenvalues -- 0.26109 0.30187 0.34193 0.37664 0.38606 Alpha virt. eigenvalues -- 0.40424 0.43194 0.47515 0.49407 0.49448 Alpha virt. eigenvalues -- 0.51490 0.52961 0.53134 0.54148 0.56255 Alpha virt. eigenvalues -- 0.57809 0.58049 0.58209 0.61232 0.61272 Alpha virt. eigenvalues -- 0.62778 0.66771 0.72702 0.73118 0.73372 Alpha virt. eigenvalues -- 0.74307 0.78544 0.80314 0.81314 0.82490 Alpha virt. eigenvalues -- 0.83220 0.85348 0.85733 0.87211 0.87715 Alpha virt. eigenvalues -- 0.90079 0.90716 0.92162 0.94261 0.94630 Alpha virt. eigenvalues -- 0.94774 0.99888 1.01815 1.03839 1.06355 Alpha virt. eigenvalues -- 1.07338 1.11066 1.14986 1.15749 1.19046 Alpha virt. eigenvalues -- 1.21517 1.24713 1.26058 1.28275 1.31660 Alpha virt. eigenvalues -- 1.36460 1.37222 1.41009 1.41879 1.42565 Alpha virt. eigenvalues -- 1.44794 1.45008 1.52374 1.52464 1.54758 Alpha virt. eigenvalues -- 1.59794 1.63645 1.69557 1.72937 1.73490 Alpha virt. eigenvalues -- 1.74560 1.75248 1.81528 1.84591 1.88449 Alpha virt. eigenvalues -- 1.89379 1.90814 1.93091 1.95298 1.98950 Alpha virt. eigenvalues -- 2.00729 2.06559 2.06777 2.08488 2.09006 Alpha virt. eigenvalues -- 2.09037 2.19292 2.22667 2.23693 2.28305 Alpha virt. eigenvalues -- 2.28925 2.31771 2.36942 2.38304 2.49010 Alpha virt. eigenvalues -- 2.51468 2.53100 2.57252 2.58783 2.64009 Alpha virt. eigenvalues -- 2.68140 2.69054 2.72174 2.84884 2.90031 Alpha virt. eigenvalues -- 2.93761 3.00111 3.08948 3.27503 3.48373 Alpha virt. eigenvalues -- 3.87939 3.99634 4.02529 4.06370 4.14487 Alpha virt. eigenvalues -- 4.21801 4.27709 4.32160 4.39473 4.63740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908660 0.510667 -0.024915 -0.031050 -0.024221 0.490069 2 C 0.510667 4.933732 0.514205 -0.043571 -0.028024 -0.031594 3 C -0.024915 0.514205 4.978967 0.477997 -0.015486 -0.030243 4 C -0.031050 -0.043571 0.477997 5.100090 0.466438 -0.075795 5 C -0.024221 -0.028024 -0.015486 0.466438 4.885883 0.513105 6 C 0.490069 -0.031594 -0.030243 -0.075795 0.513105 4.986233 7 H -0.037848 0.003902 0.000273 0.004849 -0.034242 0.354739 8 C 0.004693 0.000155 0.002939 -0.037154 0.312014 -0.028348 9 O -0.000007 -0.000002 0.000174 -0.000717 -0.050382 0.002481 10 O 0.000000 0.000000 -0.000000 -0.000095 0.001544 -0.000006 11 H -0.000000 0.000000 0.000000 0.000009 0.000536 -0.000018 12 O 0.000719 -0.000007 -0.000055 0.003165 -0.069996 0.000877 13 H 0.000222 0.003739 -0.037874 0.358773 -0.032330 0.003940 14 Cl 0.003647 -0.062855 0.243321 -0.061012 0.003273 0.000365 15 H -0.035829 0.360748 -0.039362 0.003933 0.000400 0.003857 16 H 0.364331 -0.038420 0.003710 0.000568 0.002940 -0.035756 7 8 9 10 11 12 1 C -0.037848 0.004693 -0.000007 0.000000 -0.000000 0.000719 2 C 0.003902 0.000155 -0.000002 0.000000 0.000000 -0.000007 3 C 0.000273 0.002939 0.000174 -0.000000 0.000000 -0.000055 4 C 0.004849 -0.037154 -0.000717 -0.000095 0.000009 0.003165 5 C -0.034242 0.312014 -0.050382 0.001544 0.000536 -0.069996 6 C 0.354739 -0.028348 0.002481 -0.000006 -0.000018 0.000877 7 H 0.527861 -0.006463 0.000102 -0.000000 -0.000003 0.010471 8 C -0.006463 4.536231 0.157672 -0.005202 -0.002412 0.491338 9 O 0.000102 0.157672 8.182071 0.060065 -0.009871 -0.062480 10 O -0.000000 -0.005202 0.060065 8.131717 0.189511 -0.001843 11 H -0.000003 -0.002412 -0.009871 0.189511 0.388082 0.013660 12 O 0.010471 0.491338 -0.062480 -0.001843 0.013660 8.087319 13 H -0.000119 -0.008647 0.006146 -0.000110 0.000010 0.000090 14 Cl 0.000008 -0.000073 -0.000002 -0.000000 -0.000000 0.000000 15 H -0.000117 0.000005 -0.000000 0.000000 0.000000 -0.000000 16 H -0.003855 -0.000108 0.000000 -0.000000 -0.000000 0.000001 13 14 15 16 1 C 0.000222 0.003647 -0.035829 0.364331 2 C 0.003739 -0.062855 0.360748 -0.038420 3 C -0.037874 0.243321 -0.039362 0.003710 4 C 0.358773 -0.061012 0.003933 0.000568 5 C -0.032330 0.003273 0.000400 0.002940 6 C 0.003940 0.000365 0.003857 -0.035756 7 H -0.000119 0.000008 -0.000117 -0.003855 8 C -0.008647 -0.000073 0.000005 -0.000108 9 O 0.006146 -0.000002 -0.000000 0.000000 10 O -0.000110 -0.000000 0.000000 -0.000000 11 H 0.000010 -0.000000 0.000000 -0.000000 12 O 0.000090 0.000000 -0.000000 0.000001 13 H 0.513958 0.000256 -0.000126 0.000009 14 Cl 0.000256 16.867410 0.000404 -0.000119 15 H -0.000126 0.000404 0.541854 -0.004520 16 H 0.000009 -0.000119 -0.004520 0.550363 Mulliken charges: 1 1 C -0.129138 2 C -0.122676 3 C -0.073650 4 C -0.166428 5 C 0.068549 6 C -0.153908 7 H 0.180444 8 C 0.583359 9 O -0.285251 10 O -0.375583 11 H 0.420495 12 O -0.473258 13 H 0.192061 14 Cl 0.005375 15 H 0.168752 16 H 0.160856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031718 2 C 0.046076 3 C -0.073650 4 C 0.025633 5 C 0.068549 6 C 0.026537 8 C 0.583359 9 O -0.285251 10 O 0.044913 12 O -0.473258 14 Cl 0.005375 Electronic spatial extent (au): = 2584.4921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9232 Y= 1.7077 Z= 0.0000 Tot= 2.5720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9259 YY= -63.1651 ZZ= -70.7175 XY= 2.5384 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3230 YY= 4.4377 ZZ= -3.1146 XY= 2.5384 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2247 YYY= -52.1358 ZZZ= 0.0000 XYY= 25.8152 XXY= 11.4875 XXZ= 0.0000 XZZ= -3.6291 YZZ= -12.1420 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.2911 YYYY= -1857.2963 ZZZZ= -67.8765 XXXY= 184.5982 XXXZ= 0.0000 YYYX= 92.8926 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -546.4187 XXZZ= -164.5690 YYZZ= -395.6104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 46.9109 N-N= 6.203518977254D+02 E-N=-3.490000155372D+03 KE= 9.484762100726D+02 Symmetry A' KE= 8.828435559664D+02 Symmetry A" KE= 6.563265410619D+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 0.027211005 -0.000000000 0.012406079 2 6 0.014248950 -0.000000000 -0.008638422 3 6 0.001592430 -0.000000000 -0.027402145 4 6 -0.015456349 -0.000000000 -0.001122069 5 6 0.017222938 -0.000000000 0.017003082 6 6 -0.004016073 -0.000000000 0.011945522 7 1 0.002257124 -0.000000000 0.004358933 8 6 0.024874142 -0.000000000 -0.084582244 9 8 -0.057804080 -0.000000000 -0.028245700 10 8 0.011734232 -0.000000000 -0.028450242 11 1 -0.033886246 -0.000000000 0.047282396 12 8 0.008597687 -0.000000000 0.092254556 13 1 -0.003646554 -0.000000000 -0.001751401 14 17 0.000178208 -0.000000000 -0.006127149 15 1 0.003603324 -0.000000000 -0.000864382 16 1 0.003289262 -0.000000000 0.001933187 ------------------------------------------------------------------- Cartesian Forces: Max 0.092254556 RMS 0.024085049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092254465 RMS 0.021386449 Search for a local minimum. Step number 1 out of a maximum of 80 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 0.00281 0.00369 0.00501 0.01295 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23475 Eigenvalues --- 0.23491 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.29539 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36964 0.38490 Eigenvalues --- 0.38679 0.39877 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-7.69458024D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.11105660 RMS(Int)= 0.00648623 Iteration 2 RMS(Cart)= 0.00562389 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02430 0.00000 -0.03195 -0.03195 2.65996 R2 2.69191 -0.02873 0.00000 -0.03765 -0.03765 2.65426 R3 2.05980 -0.00382 0.00000 -0.00581 -0.00581 2.05400 R4 2.69191 -0.02552 0.00000 -0.03346 -0.03346 2.65846 R5 2.05980 -0.00355 0.00000 -0.00541 -0.00541 2.05439 R6 2.69191 -0.02902 0.00000 -0.03785 -0.03785 2.65407 R7 3.32592 -0.00613 0.00000 -0.01064 -0.01064 3.31527 R8 2.69191 -0.02160 0.00000 -0.02806 -0.02806 2.66386 R9 2.05980 -0.00403 0.00000 -0.00614 -0.00614 2.05366 R10 2.69191 -0.02540 0.00000 -0.03311 -0.03311 2.65880 R11 2.91018 -0.03939 0.00000 -0.07035 -0.07035 2.83982 R12 2.05980 -0.00436 0.00000 -0.00663 -0.00663 2.05317 R13 2.83459 -0.07395 0.00000 -0.11938 -0.11938 2.71521 R14 2.40940 -0.09225 0.00000 -0.07248 -0.07248 2.33692 R15 2.75900 -0.02860 0.00000 -0.04143 -0.04143 2.71757 R16 1.98421 -0.04728 0.00000 -0.06430 -0.06430 1.91992 A1 2.09440 0.00298 0.00000 0.00634 0.00634 2.10073 A2 2.09440 -0.00152 0.00000 -0.00325 -0.00325 2.09114 A3 2.09440 -0.00146 0.00000 -0.00308 -0.00308 2.09131 A4 2.09440 -0.00179 0.00000 -0.00407 -0.00407 2.09033 A5 2.09440 0.00198 0.00000 0.00500 0.00500 2.09939 A6 2.09440 -0.00019 0.00000 -0.00093 -0.00093 2.09347 A7 2.09440 0.00335 0.00000 0.00691 0.00691 2.10131 A8 2.09440 -0.00138 0.00000 -0.00287 -0.00287 2.09153 A9 2.09440 -0.00197 0.00000 -0.00404 -0.00404 2.09035 A10 2.09440 -0.00540 0.00000 -0.01099 -0.01099 2.08341 A11 2.09440 0.00239 0.00000 0.00463 0.00463 2.09903 A12 2.09440 0.00302 0.00000 0.00635 0.00635 2.10075 A13 2.09440 0.00547 0.00000 0.01155 0.01154 2.10594 A14 2.09440 0.00422 0.00000 0.00798 0.00798 2.10238 A15 2.09440 -0.00969 0.00000 -0.01953 -0.01953 2.07487 A16 2.09440 -0.00461 0.00000 -0.00974 -0.00974 2.08466 A17 2.09440 0.00463 0.00000 0.01121 0.01122 2.10561 A18 2.09440 -0.00002 0.00000 -0.00148 -0.00148 2.09292 A19 2.09440 -0.03185 0.00000 -0.06301 -0.06301 2.03139 A20 2.09440 0.02628 0.00000 0.05200 0.05200 2.14639 A21 2.09440 0.00557 0.00000 0.01101 0.01101 2.10541 A22 2.09440 -0.05280 0.00000 -0.10447 -0.10447 1.98993 A23 2.09440 -0.06724 0.00000 -0.18356 -0.18356 1.91083 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.092254 0.000450 NO RMS Force 0.021386 0.000300 NO Maximum Displacement 0.728061 0.001800 NO RMS Displacement 0.110054 0.001200 NO Predicted change in Energy=-3.713819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075558 0.000000 -0.017316 2 6 0 0.061187 0.000000 1.390203 3 6 0 1.275163 0.000000 2.101073 4 6 0 2.500537 0.000000 1.414777 5 6 0 2.503457 0.000000 0.005128 6 6 0 1.294669 0.000000 -0.714884 7 1 0 1.311064 0.000000 -1.801250 8 6 0 3.800428 0.000000 -0.753938 9 8 0 5.001734 0.000000 0.034311 10 8 0 6.211696 0.000000 -0.742900 11 1 0 5.979147 0.000000 -1.731904 12 8 0 3.857398 0.000000 -1.989271 13 1 0 3.437080 0.000000 1.966064 14 17 0 1.259351 0.000000 3.855368 15 1 0 -0.883125 0.000000 1.928855 16 1 0 -0.861944 0.000000 -0.567317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407592 0.000000 3 C 2.434465 1.406796 0.000000 4 C 2.816276 2.439474 1.404472 0.000000 5 C 2.428002 2.807689 2.429339 1.409652 0.000000 6 C 1.404576 2.439851 2.816025 2.447361 1.406978 7 H 2.170000 3.427473 3.902488 3.428947 2.164441 8 C 3.797008 4.310368 3.811568 2.528447 1.502770 9 O 4.926446 5.123226 4.261318 2.856864 2.498447 10 O 6.178889 6.509908 5.697152 4.292817 3.782934 11 H 6.147534 6.691025 6.067881 4.690664 3.885577 12 O 4.265082 5.082526 4.837235 3.664508 2.410557 13 H 3.903027 3.424656 2.166128 1.086752 2.171847 14 Cl 4.049574 2.740919 1.754367 2.738070 4.046251 15 H 2.169483 1.087139 2.165149 3.422491 3.894825 16 H 1.086928 2.164268 3.418703 3.903201 3.413739 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 C 2.506064 2.700703 0.000000 9 O 3.782013 4.121932 1.436827 0.000000 10 O 4.917108 5.013612 2.411293 1.438078 0.000000 11 H 4.793607 4.668598 2.388144 2.018627 1.015977 12 O 2.862105 2.553266 1.236646 2.324734 2.663862 13 H 3.431823 4.325806 2.744163 2.485922 3.877755 14 Cl 4.570389 5.656855 5.263343 5.348449 6.757943 15 H 3.425222 4.327604 5.397505 6.182302 7.581212 16 H 2.161655 2.498911 4.666106 5.894461 7.075819 11 12 13 14 15 11 H 0.000000 12 O 2.137301 0.000000 13 H 4.487435 3.977605 0.000000 14 Cl 7.313965 6.396066 2.883049 0.000000 15 H 7.777657 6.150144 4.320366 2.881260 0.000000 16 H 6.939510 4.928909 4.989952 4.905103 2.496262 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.424421 -0.748977 -0.000000 2 6 0 2.439341 0.658536 -0.000000 3 6 0 1.225641 1.369878 -0.000000 4 6 0 0.000000 0.684060 0.000000 5 6 0 -0.003469 -0.725587 0.000000 6 6 0 1.205039 -1.446071 -0.000000 7 1 0 1.188220 -2.532430 -0.000000 8 6 0 -1.300736 -1.484148 0.000000 9 8 0 -2.501734 -0.695431 0.000000 10 8 0 -3.712000 -1.472171 0.000000 11 1 0 -3.479836 -2.461266 0.000000 12 8 0 -1.358187 -2.719459 0.000000 13 1 0 -0.936328 1.235712 0.000000 14 17 0 1.242137 3.124168 -0.000000 15 1 0 3.383862 1.196820 -0.000000 16 1 0 3.361709 -1.299343 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7209830 0.5251794 0.4023862 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 633.8398008786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.90D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.865384 -0.000000 0.000000 0.501109 Ang= 60.15 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.529337021 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0067 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 0.011331966 -0.000000000 0.005255445 2 6 0.004415080 -0.000000000 -0.003557005 3 6 0.001226691 -0.000000000 -0.013082902 4 6 -0.006474450 0.000000000 0.001486934 5 6 0.013804672 -0.000000000 0.009670857 6 6 -0.003862321 0.000000000 0.004763579 7 1 0.001515779 -0.000000000 0.001817512 8 6 0.023024661 -0.000000000 -0.029764484 9 8 -0.041783604 0.000000000 -0.021998553 10 8 0.004928926 -0.000000000 -0.018460755 11 1 -0.014082728 0.000000000 0.028231980 12 8 0.005394206 -0.000000000 0.037583836 13 1 -0.001864416 0.000000000 -0.000975068 14 17 0.000038582 -0.000000000 -0.001705497 15 1 0.001610000 -0.000000000 -0.000217835 16 1 0.000776954 -0.000000000 0.000951956 ------------------------------------------------------------------- Cartesian Forces: Max 0.041783604 RMS 0.012240417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049295275 RMS 0.011051735 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.90D-02 DEPred=-3.71D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00501 0.01300 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15745 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.22013 0.22996 Eigenvalues --- 0.23526 0.23729 0.25000 0.25000 0.25000 Eigenvalues --- 0.25170 0.28640 0.29574 0.29931 0.34811 Eigenvalues --- 0.34813 0.34813 0.34835 0.37088 0.38424 Eigenvalues --- 0.38598 0.39715 0.41781 0.41790 0.41790 Eigenvalues --- 0.43865 0.76331 RFO step: Lambda=-2.43298251D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.79624. Iteration 1 RMS(Cart)= 0.09451370 RMS(Int)= 0.00489192 Iteration 2 RMS(Cart)= 0.00428507 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 ClnCor: largest displacement from symmetrization is 2.56D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65996 -0.01034 -0.02544 0.00663 -0.01881 2.64116 R2 2.65426 -0.01122 -0.02998 0.01228 -0.01771 2.63656 R3 2.05400 -0.00115 -0.00462 0.00389 -0.00073 2.05327 R4 2.65846 -0.00988 -0.02664 0.01116 -0.01547 2.64299 R5 2.05439 -0.00151 -0.00430 0.00140 -0.00290 2.05149 R6 2.65407 -0.01173 -0.03014 0.01062 -0.01951 2.63456 R7 3.31527 -0.00171 -0.00848 0.00864 0.00016 3.31544 R8 2.66386 -0.00769 -0.02234 0.01244 -0.00990 2.65396 R9 2.05366 -0.00210 -0.00489 -0.00041 -0.00530 2.04837 R10 2.65880 -0.00829 -0.02636 0.01788 -0.00849 2.65031 R11 2.83982 -0.01721 -0.05602 0.01914 -0.03688 2.80295 R12 2.05317 -0.00179 -0.00528 0.00200 -0.00328 2.04989 R13 2.71521 -0.04930 -0.09505 -0.06539 -0.16044 2.55477 R14 2.33692 -0.03730 -0.05771 0.01308 -0.04463 2.29229 R15 2.71757 -0.01298 -0.03299 0.00600 -0.02698 2.69059 R16 1.91992 -0.02426 -0.05119 -0.00427 -0.05547 1.86445 A1 2.10073 0.00109 0.00504 -0.00437 0.00067 2.10140 A2 2.09114 -0.00099 -0.00259 -0.00248 -0.00507 2.08608 A3 2.09131 -0.00011 -0.00246 0.00685 0.00439 2.09571 A4 2.09033 -0.00116 -0.00324 -0.00216 -0.00539 2.08494 A5 2.09939 0.00120 0.00398 0.00123 0.00520 2.10459 A6 2.09347 -0.00005 -0.00074 0.00093 0.00018 2.09365 A7 2.10131 0.00256 0.00550 0.00522 0.01074 2.11205 A8 2.09153 -0.00124 -0.00229 -0.00345 -0.00574 2.08579 A9 2.09035 -0.00132 -0.00322 -0.00177 -0.00500 2.08535 A10 2.08341 -0.00250 -0.00875 0.00286 -0.00588 2.07753 A11 2.09903 0.00114 0.00369 -0.00067 0.00302 2.10205 A12 2.10075 0.00136 0.00506 -0.00220 0.00286 2.10361 A13 2.10594 0.00104 0.00919 -0.01307 -0.00389 2.10205 A14 2.10238 0.00357 0.00636 0.00965 0.01602 2.11840 A15 2.07487 -0.00460 -0.01555 0.00342 -0.01213 2.06274 A16 2.08466 -0.00103 -0.00776 0.01152 0.00374 2.08840 A17 2.10561 0.00210 0.00893 -0.00272 0.00622 2.11183 A18 2.09292 -0.00107 -0.00118 -0.00880 -0.00996 2.08295 A19 2.03139 -0.01774 -0.05017 -0.00735 -0.05752 1.97387 A20 2.14639 0.01719 0.04140 0.02420 0.06560 2.21199 A21 2.10541 0.00055 0.00877 -0.01685 -0.00808 2.09732 A22 1.98993 -0.02983 -0.08318 -0.01512 -0.09830 1.89162 A23 1.91083 -0.03873 -0.14616 -0.00947 -0.15563 1.75520 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.049295 0.000450 NO RMS Force 0.011052 0.000300 NO Maximum Displacement 0.604846 0.001800 NO RMS Displacement 0.092843 0.001200 NO Predicted change in Energy=-1.557929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128374 0.000000 -0.031616 2 6 0 0.099501 0.000000 1.365727 3 6 0 1.302819 0.000000 2.078562 4 6 0 2.529801 -0.000000 1.416620 5 6 0 2.546645 -0.000000 0.012308 6 6 0 1.346068 0.000000 -0.712659 7 1 0 1.379785 0.000000 -1.796888 8 6 0 3.822184 -0.000000 -0.744689 9 8 0 4.912889 -0.000000 0.054100 10 8 0 6.073461 -0.000000 -0.770688 11 1 0 5.659076 -0.000000 -1.666073 12 8 0 3.950028 -0.000000 -1.950962 13 1 0 3.456823 -0.000000 1.978381 14 17 0 1.268055 0.000000 3.832670 15 1 0 -0.846287 0.000000 1.898664 16 1 0 -0.805823 0.000000 -0.586458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397641 0.000000 3 C 2.414989 1.398610 0.000000 4 C 2.804325 2.430833 1.394149 0.000000 5 C 2.418669 2.796472 2.411743 1.404413 0.000000 6 C 1.395206 2.423555 2.791556 2.436196 1.402484 7 H 2.163842 3.411929 3.876213 3.413088 2.152847 8 C 3.762008 4.279279 3.783906 2.518236 1.483255 9 O 4.785282 4.988894 4.138967 2.745099 2.366613 10 O 5.990850 6.344483 5.556729 4.164354 3.612688 11 H 5.767158 6.332510 5.744498 4.392648 3.536127 12 O 4.276556 5.082026 4.821284 3.654812 2.413279 13 H 3.888272 3.412764 2.156332 1.083949 2.166533 14 Cl 4.028843 2.729712 1.754453 2.725674 4.028642 15 H 2.162393 1.085604 2.156622 3.410327 3.882051 16 H 1.086542 2.151891 3.398338 3.890849 3.405519 6 7 8 9 10 6 C 0.000000 7 H 1.084753 0.000000 8 C 2.476323 2.659405 0.000000 9 O 3.648304 3.988605 1.351924 0.000000 10 O 4.727748 4.804547 2.251426 1.423799 0.000000 11 H 4.417130 4.281290 2.055023 1.875044 0.986624 12 O 2.883401 2.574857 1.213028 2.224269 2.429405 13 H 3.420085 4.308914 2.747472 2.413086 3.795283 14 Cl 4.545998 5.630666 5.241736 5.249991 6.654535 15 H 3.409608 4.314220 5.364880 6.047356 7.416761 16 H 2.155589 2.498404 4.630711 5.754474 6.881750 11 12 13 14 15 11 H 0.000000 12 O 1.732630 0.000000 13 H 4.258164 3.960175 0.000000 14 Cl 7.036849 6.375216 2.868640 0.000000 15 H 7.418025 6.150143 4.303848 2.865452 0.000000 16 H 6.554425 4.947726 4.974791 4.881563 2.485451 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.350468 -0.839213 0.000000 2 6 0 2.427136 0.556323 0.000000 3 6 0 1.248912 1.309913 0.000000 4 6 0 0.000000 0.690341 0.000000 5 6 0 -0.064883 -0.712572 -0.000000 6 6 0 1.110185 -1.478194 0.000000 7 1 0 1.039390 -2.560634 -0.000000 8 6 0 -1.365577 -1.425483 -0.000000 9 8 0 -2.428312 -0.589843 -0.000000 10 8 0 -3.616425 -1.374438 -0.000000 11 1 0 -3.232919 -2.283477 -0.000000 12 8 0 -1.534620 -2.626675 -0.000000 13 1 0 -0.907258 1.283492 -0.000000 14 17 0 1.343674 3.061805 0.000000 15 1 0 3.390604 1.056588 0.000000 16 1 0 3.265134 -1.425694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8164411 0.5380292 0.4150820 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.6395909486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.62D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999843 0.000000 0.000000 0.017729 Ang= 2.03 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.539827172 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0061 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 0.002495086 -0.000000000 0.000687518 2 6 0.000334111 -0.000000000 -0.000270728 3 6 0.000462139 -0.000000000 -0.003606528 4 6 -0.000846841 0.000000000 0.000181268 5 6 -0.001384493 0.000000000 0.000687014 6 6 -0.000788621 0.000000000 0.001115895 7 1 0.000594618 -0.000000000 0.000178218 8 6 -0.007798225 0.000000000 0.012949087 9 8 -0.003486062 0.000000000 -0.000499028 10 8 0.019765250 -0.000000000 0.007502232 11 1 -0.002197892 -0.000000000 -0.004186975 12 8 -0.007819225 -0.000000000 -0.014961101 13 1 -0.000579688 0.000000000 0.000149436 14 17 0.000092179 -0.000000000 -0.000285956 15 1 0.000622428 -0.000000000 0.000110992 16 1 0.000535236 -0.000000000 0.000248656 ------------------------------------------------------------------- Cartesian Forces: Max 0.019765250 RMS 0.004613995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034211216 RMS 0.005387651 Search for a local minimum. Step number 3 out of a maximum of 80 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= -1.05D-02 DEPred=-1.56D-02 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 8.4853D-01 8.3171D-01 Trust test= 6.73D-01 RLast= 2.77D-01 DXMaxT set to 8.32D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00277 0.00369 0.00501 0.01298 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15943 0.16000 Eigenvalues --- 0.16000 0.16002 0.16325 0.22014 0.23011 Eigenvalues --- 0.23561 0.23718 0.25000 0.25000 0.25094 Eigenvalues --- 0.27365 0.29416 0.29721 0.34805 0.34811 Eigenvalues --- 0.34813 0.34827 0.35272 0.38403 0.38536 Eigenvalues --- 0.38951 0.41756 0.41788 0.41790 0.42238 Eigenvalues --- 0.47275 0.81125 RFO step: Lambda=-3.84010805D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.16637. Iteration 1 RMS(Cart)= 0.04621017 RMS(Int)= 0.00166677 Iteration 2 RMS(Cart)= 0.00263535 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 2.05D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64116 -0.00180 0.00313 -0.01088 -0.00775 2.63341 R2 2.63656 -0.00263 0.00295 -0.01276 -0.00981 2.62675 R3 2.05327 -0.00059 0.00012 -0.00211 -0.00199 2.05128 R4 2.64299 -0.00209 0.00257 -0.01074 -0.00816 2.63483 R5 2.05149 -0.00049 0.00048 -0.00239 -0.00191 2.04959 R6 2.63456 -0.00283 0.00325 -0.01353 -0.01029 2.62427 R7 3.31544 -0.00029 -0.00003 -0.00181 -0.00184 3.31359 R8 2.65396 -0.00192 0.00165 -0.00855 -0.00691 2.64705 R9 2.04837 -0.00042 0.00088 -0.00290 -0.00201 2.04635 R10 2.65031 -0.00222 0.00141 -0.00926 -0.00785 2.64246 R11 2.80295 -0.00173 0.00613 -0.02185 -0.01572 2.78723 R12 2.04989 -0.00016 0.00055 -0.00181 -0.00127 2.04862 R13 2.55477 0.01302 0.02669 -0.01908 0.00761 2.56238 R14 2.29229 0.01405 0.00742 0.00080 0.00822 2.30052 R15 2.69059 0.01240 0.00449 0.01748 0.02196 2.71255 R16 1.86445 0.00472 0.00923 -0.00930 -0.00007 1.86438 A1 2.10140 0.00014 -0.00011 0.00148 0.00137 2.10277 A2 2.08608 -0.00001 0.00084 -0.00192 -0.00108 2.08500 A3 2.09571 -0.00013 -0.00073 0.00044 -0.00029 2.09542 A4 2.08494 -0.00057 0.00090 -0.00402 -0.00313 2.08181 A5 2.10459 0.00070 -0.00087 0.00533 0.00447 2.10906 A6 2.09365 -0.00013 -0.00003 -0.00131 -0.00134 2.09231 A7 2.11205 0.00099 -0.00179 0.00719 0.00540 2.11745 A8 2.08579 -0.00035 0.00095 -0.00316 -0.00220 2.08358 A9 2.08535 -0.00064 0.00083 -0.00403 -0.00320 2.08215 A10 2.07753 -0.00100 0.00098 -0.00638 -0.00540 2.07213 A11 2.10205 0.00006 -0.00050 0.00084 0.00034 2.10239 A12 2.10361 0.00094 -0.00048 0.00553 0.00506 2.10867 A13 2.10205 0.00068 0.00065 0.00263 0.00328 2.10533 A14 2.11840 0.00113 -0.00266 0.00888 0.00621 2.12461 A15 2.06274 -0.00181 0.00202 -0.01151 -0.00949 2.05325 A16 2.08840 -0.00024 -0.00062 -0.00090 -0.00152 2.08688 A17 2.11183 0.00074 -0.00103 0.00704 0.00600 2.11783 A18 2.08295 -0.00049 0.00166 -0.00614 -0.00448 2.07848 A19 1.97387 -0.00536 0.00957 -0.04026 -0.03069 1.94318 A20 2.21199 -0.00804 -0.01091 -0.00305 -0.01396 2.19803 A21 2.09732 0.01340 0.00134 0.04331 0.04465 2.14198 A22 1.89162 0.03421 0.01635 0.07503 0.09138 1.98301 A23 1.75520 -0.00044 0.02589 -0.07704 -0.05114 1.70406 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034211 0.000450 NO RMS Force 0.005388 0.000300 NO Maximum Displacement 0.177728 0.001800 NO RMS Displacement 0.047381 0.001200 NO Predicted change in Energy=-2.395942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122997 0.000000 -0.024211 2 6 0 0.108245 0.000000 1.369251 3 6 0 1.317123 0.000000 2.063987 4 6 0 2.534132 0.000000 1.395116 5 6 0 2.532446 -0.000000 -0.005642 6 6 0 1.328318 -0.000000 -0.716556 7 1 0 1.356121 -0.000000 -1.800281 8 6 0 3.785986 -0.000000 -0.782868 9 8 0 4.870833 -0.000000 0.030592 10 8 0 6.119937 -0.000000 -0.676639 11 1 0 5.752227 -0.000000 -1.592140 12 8 0 3.873828 -0.000000 -1.997076 13 1 0 3.464781 0.000000 1.948766 14 17 0 1.301664 0.000000 3.817397 15 1 0 -0.828822 0.000000 1.915377 16 1 0 -0.816418 0.000000 -0.568071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393540 0.000000 3 C 2.405516 1.394290 0.000000 4 C 2.797867 2.426025 1.388704 0.000000 5 C 2.409521 2.786949 2.400078 1.400759 0.000000 6 C 1.390014 2.416437 2.780565 2.431696 1.398329 7 H 2.162179 3.406337 3.864464 3.405623 2.145803 8 C 3.740729 4.261150 3.768271 2.512121 1.474938 9 O 4.748152 4.947146 4.094331 2.705937 2.338667 10 O 6.032325 6.350284 5.529742 4.141275 3.649702 11 H 5.843512 6.373725 5.747818 4.390880 3.589424 12 O 4.238033 5.050918 4.798850 3.647156 2.401065 13 H 3.880742 3.406196 2.150746 1.082883 2.165400 14 Cl 4.018359 2.723539 1.753478 2.717798 4.016273 15 H 2.160547 1.084595 2.151084 3.402959 3.871490 16 H 1.085488 2.146676 3.388174 3.883335 3.395765 6 7 8 9 10 6 C 0.000000 7 H 1.084082 0.000000 8 C 2.458563 2.634269 0.000000 9 O 3.620448 3.962990 1.355953 0.000000 10 O 4.791785 4.894539 2.336367 1.435422 0.000000 11 H 4.509725 4.401031 2.126270 1.846649 0.986586 12 O 2.849448 2.525386 1.217380 2.259525 2.605487 13 H 3.415906 4.301372 2.750454 2.378314 3.733980 14 Cl 4.534031 5.617941 5.228221 5.203735 6.588787 15 H 3.402987 4.310463 5.345744 6.003206 7.416454 16 H 2.149870 2.497652 4.607414 5.718673 6.937205 11 12 13 14 15 11 H 0.000000 12 O 1.921551 0.000000 13 H 4.215498 3.966987 0.000000 14 Cl 7.005041 6.357996 2.858471 0.000000 15 H 7.457404 6.117368 4.293732 2.855984 0.000000 16 H 6.647993 4.903107 4.966199 4.870174 2.483479 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.345258 -0.850940 -0.000000 2 6 0 2.422305 0.540469 -0.000000 3 6 0 1.245700 1.288564 0.000000 4 6 0 -0.000000 0.674781 0.000000 5 6 0 -0.060950 -0.724651 -0.000000 6 6 0 1.110185 -1.488697 -0.000000 7 1 0 1.033951 -2.570094 -0.000000 8 6 0 -1.347990 -1.445048 -0.000000 9 8 0 -2.395378 -0.583893 0.000000 10 8 0 -3.674856 -1.234563 0.000000 11 1 0 -3.348451 -2.165590 0.000000 12 8 0 -1.490037 -2.654113 -0.000000 13 1 0 -0.904961 1.269491 0.000000 14 17 0 1.339548 3.039529 0.000000 15 1 0 3.382854 1.044148 -0.000000 16 1 0 3.259415 -1.436262 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7684092 0.5467230 0.4176133 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4575112354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.51D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000000 0.000000 0.003735 Ang= 0.43 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.540192600 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0061 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 -0.001947576 0.000000000 -0.000940383 2 6 -0.001670410 0.000000000 0.001017476 3 6 -0.000330223 0.000000000 0.001168121 4 6 0.000973030 -0.000000000 0.000833839 5 6 -0.002334556 0.000000000 0.002108539 6 6 -0.000182655 -0.000000000 -0.001621539 7 1 0.000090864 -0.000000000 -0.000187647 8 6 0.003430292 -0.000000000 -0.000758818 9 8 -0.000874068 0.000000000 0.010804180 10 8 -0.007585804 0.000000000 -0.005603625 11 1 0.005081334 -0.000000000 -0.006872483 12 8 0.005935823 -0.000000000 -0.001017750 13 1 -0.000174501 0.000000000 0.000068135 14 17 -0.000033766 0.000000000 0.001085996 15 1 -0.000145948 0.000000000 0.000142282 16 1 -0.000231836 0.000000000 -0.000226324 ------------------------------------------------------------------- Cartesian Forces: Max 0.010804180 RMS 0.002714490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019230576 RMS 0.003508279 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.65D-04 DEPred=-2.40D-03 R= 1.53D-01 Trust test= 1.53D-01 RLast= 1.25D-01 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00501 0.01300 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15876 0.16000 Eigenvalues --- 0.16000 0.16002 0.19279 0.22009 0.22109 Eigenvalues --- 0.23563 0.23861 0.25000 0.25037 0.25730 Eigenvalues --- 0.28549 0.29417 0.29944 0.34793 0.34812 Eigenvalues --- 0.34813 0.34817 0.37267 0.38392 0.38519 Eigenvalues --- 0.40496 0.41766 0.41790 0.41791 0.45261 Eigenvalues --- 0.58409 0.82072 RFO step: Lambda=-5.93634896D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.47514. Iteration 1 RMS(Cart)= 0.02644625 RMS(Int)= 0.00045001 Iteration 2 RMS(Cart)= 0.00059734 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 6.00D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00199 0.00368 0.00028 0.00396 2.63737 R2 2.62675 0.00233 0.00466 -0.00032 0.00434 2.63108 R3 2.05128 0.00031 0.00095 -0.00036 0.00058 2.05186 R4 2.63483 0.00196 0.00388 -0.00023 0.00365 2.63847 R5 2.04959 0.00020 0.00091 -0.00025 0.00065 2.05024 R6 2.62427 0.00256 0.00489 -0.00012 0.00477 2.62904 R7 3.31359 0.00109 0.00087 0.00060 0.00147 3.31507 R8 2.64705 0.00232 0.00328 0.00015 0.00343 2.65048 R9 2.04635 -0.00012 0.00096 -0.00043 0.00053 2.04688 R10 2.64246 0.00249 0.00373 -0.00024 0.00349 2.64595 R11 2.78723 0.00691 0.00747 0.00666 0.01413 2.80136 R12 2.04862 0.00019 0.00060 -0.00004 0.00056 2.04918 R13 2.56238 -0.00371 -0.00362 0.01080 0.00719 2.56957 R14 2.30052 0.00144 -0.00391 0.00636 0.00246 2.30297 R15 2.71255 0.00397 -0.01044 0.01331 0.00287 2.71542 R16 1.86438 0.00448 0.00003 0.00820 0.00823 1.87261 A1 2.10277 -0.00011 -0.00065 0.00027 -0.00038 2.10239 A2 2.08500 0.00013 0.00051 0.00058 0.00110 2.08609 A3 2.09542 -0.00003 0.00014 -0.00086 -0.00072 2.09470 A4 2.08181 -0.00016 0.00149 -0.00072 0.00077 2.08258 A5 2.10906 0.00013 -0.00212 0.00094 -0.00118 2.10788 A6 2.09231 0.00003 0.00064 -0.00022 0.00041 2.09272 A7 2.11745 0.00014 -0.00257 0.00083 -0.00174 2.11571 A8 2.08358 -0.00011 0.00105 -0.00027 0.00077 2.08436 A9 2.08215 -0.00003 0.00152 -0.00056 0.00096 2.08311 A10 2.07213 0.00039 0.00256 -0.00056 0.00200 2.07413 A11 2.10239 -0.00035 -0.00016 -0.00068 -0.00084 2.10155 A12 2.10867 -0.00004 -0.00240 0.00124 -0.00116 2.10751 A13 2.10533 -0.00096 -0.00156 0.00013 -0.00143 2.10390 A14 2.12461 0.00217 -0.00295 0.00384 0.00089 2.12549 A15 2.05325 -0.00122 0.00451 -0.00397 0.00054 2.05379 A16 2.08688 0.00069 0.00072 0.00005 0.00077 2.08765 A17 2.11783 -0.00026 -0.00285 0.00060 -0.00225 2.11558 A18 2.07848 -0.00043 0.00213 -0.00065 0.00148 2.07996 A19 1.94318 0.00716 0.01458 0.00658 0.02117 1.96435 A20 2.19803 0.00315 0.00663 -0.00476 0.00188 2.19990 A21 2.14198 -0.01031 -0.02122 -0.00183 -0.02304 2.11893 A22 1.98301 -0.01923 -0.04342 0.00446 -0.03896 1.94405 A23 1.70406 0.01357 0.02430 0.03487 0.05917 1.76323 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019231 0.000450 NO RMS Force 0.003508 0.000300 NO Maximum Displacement 0.120833 0.001800 NO RMS Displacement 0.026335 0.001200 NO Predicted change in Energy=-9.273085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122611 0.000000 -0.026055 2 6 0 0.097699 0.000000 1.369359 3 6 0 1.302624 0.000000 2.074754 4 6 0 2.526037 0.000000 1.412356 5 6 0 2.535985 -0.000000 0.009818 6 6 0 1.335185 0.000000 -0.710297 7 1 0 1.368836 -0.000000 -1.794155 8 6 0 3.801632 -0.000000 -0.761991 9 8 0 4.900640 -0.000000 0.038707 10 8 0 6.112026 -0.000000 -0.734172 11 1 0 5.748639 -0.000000 -1.656082 12 8 0 3.900848 -0.000000 -1.976626 13 1 0 3.452949 -0.000000 1.972778 14 17 0 1.274426 0.000000 3.828785 15 1 0 -0.844246 0.000000 1.907726 16 1 0 -0.812491 0.000000 -0.577906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395636 0.000000 3 C 2.409529 1.396219 0.000000 4 C 2.800979 2.428719 1.391226 0.000000 5 C 2.413641 2.791700 2.405232 1.402573 0.000000 6 C 1.392309 2.419988 2.785242 2.433883 1.400174 7 H 2.163159 3.409342 3.869476 3.408934 2.148618 8 C 3.751906 4.273379 3.780498 2.520898 1.482414 9 O 4.778468 4.983862 4.134151 2.743291 2.364831 10 O 6.031129 6.371575 5.569596 4.179341 3.652613 11 H 5.857404 6.409869 5.803980 4.449772 3.618891 12 O 4.252036 5.065527 4.812946 3.657226 2.410148 13 H 3.884133 3.409079 2.152741 1.083161 2.166572 14 Cl 4.023241 2.726438 1.754258 2.721335 4.021945 15 H 2.162017 1.084942 2.153358 3.406494 3.876598 16 H 1.085797 2.149485 3.392686 3.886762 3.399664 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.466988 2.642699 0.000000 9 O 3.643278 3.979073 1.359757 0.000000 10 O 4.776900 4.860186 2.310562 1.436940 0.000000 11 H 4.513655 4.381979 2.142484 1.895103 0.990943 12 O 2.861156 2.538578 1.218680 2.249701 2.536336 13 H 3.418160 4.305034 2.756909 2.415872 3.794505 14 Cl 4.539489 5.623733 5.240420 5.245391 6.650034 15 H 3.406459 4.312964 5.358317 6.041270 7.441057 16 H 2.151753 2.497489 4.617794 5.746310 6.926280 11 12 13 14 15 11 H 0.000000 12 O 1.875388 0.000000 13 H 4.294045 3.974721 0.000000 14 Cl 7.078302 6.371883 2.861944 0.000000 15 H 7.494455 6.132219 4.297687 2.859937 0.000000 16 H 6.649128 4.916502 4.969907 4.875875 2.485835 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.352757 -0.831805 -0.000000 2 6 0 2.425442 0.561937 0.000000 3 6 0 1.245380 1.308183 0.000000 4 6 0 -0.000000 0.688070 0.000000 5 6 0 -0.057974 -0.713304 -0.000000 6 6 0 1.117461 -1.474120 -0.000000 7 1 0 1.046712 -2.556190 -0.000000 8 6 0 -1.349309 -1.441317 -0.000000 9 8 0 -2.420252 -0.603451 -0.000000 10 8 0 -3.657395 -1.334392 -0.000000 11 1 0 -3.325794 -2.268206 -0.000000 12 8 0 -1.490064 -2.651842 -0.000000 13 1 0 -0.907175 1.279907 0.000000 14 17 0 1.333631 3.060219 0.000000 15 1 0 3.385271 1.067730 0.000000 16 1 0 3.268412 -1.415356 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7912553 0.5393025 0.4145053 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.2931043489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.57D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000000 -0.000000 -0.004457 Ang= -0.51 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.541154095 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0062 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 0.000128921 -0.000000000 -0.000049313 2 6 -0.000521442 0.000000000 0.000194179 3 6 -0.000002719 -0.000000000 -0.000783669 4 6 0.000317051 0.000000000 0.000015632 5 6 0.000531087 0.000000000 0.000893668 6 6 -0.000444744 -0.000000000 -0.000363032 7 1 0.000295822 0.000000000 0.000019172 8 6 0.002202505 0.000000000 0.000153152 9 8 -0.002694269 -0.000000000 -0.001020510 10 8 0.002516776 0.000000000 -0.000409873 11 1 -0.002315679 0.000000000 0.001291889 12 8 -0.000071877 -0.000000000 -0.000515245 13 1 -0.000049582 0.000000000 0.000106013 14 17 0.000015752 0.000000000 0.000366178 15 1 0.000121140 0.000000000 0.000104839 16 1 -0.000028743 -0.000000000 -0.000003081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694269 RMS 0.000786546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921478 RMS 0.000735890 Search for a local minimum. Step number 5 out of a maximum of 80 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 5 DE= -9.61D-04 DEPred=-9.27D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 1.3988D+00 2.4109D-01 Trust test= 1.04D+00 RLast= 8.04D-02 DXMaxT set to 8.32D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00501 0.01299 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15896 0.15999 Eigenvalues --- 0.16000 0.16000 0.21960 0.22016 0.22553 Eigenvalues --- 0.23538 0.23928 0.24732 0.25000 0.26608 Eigenvalues --- 0.28465 0.29520 0.30574 0.34809 0.34812 Eigenvalues --- 0.34815 0.34827 0.38051 0.38446 0.38524 Eigenvalues --- 0.40944 0.41773 0.41788 0.41861 0.46387 Eigenvalues --- 0.54287 0.83911 RFO step: Lambda=-9.61941107D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09416. Iteration 1 RMS(Cart)= 0.00646774 RMS(Int)= 0.00006019 Iteration 2 RMS(Cart)= 0.00005327 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.54D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 0.00014 -0.00037 0.00079 0.00042 2.63779 R2 2.63108 0.00009 -0.00041 0.00070 0.00029 2.63137 R3 2.05186 0.00003 -0.00006 0.00012 0.00006 2.05192 R4 2.63847 0.00013 -0.00034 0.00074 0.00039 2.63887 R5 2.05024 -0.00005 -0.00006 -0.00011 -0.00017 2.05007 R6 2.62904 0.00008 -0.00045 0.00071 0.00026 2.62930 R7 3.31507 0.00037 -0.00014 0.00155 0.00142 3.31648 R8 2.65048 -0.00014 -0.00032 0.00030 -0.00003 2.65045 R9 2.04688 0.00001 -0.00005 -0.00005 -0.00010 2.04678 R10 2.64595 0.00031 -0.00033 0.00124 0.00091 2.64685 R11 2.80136 -0.00005 -0.00133 0.00315 0.00182 2.80317 R12 2.04918 -0.00001 -0.00005 0.00006 0.00001 2.04919 R13 2.56957 -0.00210 -0.00068 -0.00366 -0.00434 2.56523 R14 2.30297 0.00051 -0.00023 0.00222 0.00199 2.30496 R15 2.71542 -0.00030 -0.00027 0.00309 0.00282 2.71824 R16 1.87261 -0.00035 -0.00078 0.00175 0.00097 1.87358 A1 2.10239 -0.00005 0.00004 -0.00026 -0.00022 2.10217 A2 2.08609 0.00001 -0.00010 0.00015 0.00004 2.08613 A3 2.09470 0.00004 0.00007 0.00011 0.00018 2.09488 A4 2.08258 -0.00021 -0.00007 -0.00094 -0.00101 2.08157 A5 2.10788 0.00026 0.00011 0.00143 0.00155 2.10943 A6 2.09272 -0.00005 -0.00004 -0.00049 -0.00053 2.09219 A7 2.11571 0.00038 0.00016 0.00159 0.00176 2.11747 A8 2.08436 -0.00015 -0.00007 -0.00067 -0.00074 2.08362 A9 2.08311 -0.00023 -0.00009 -0.00093 -0.00102 2.08210 A10 2.07413 -0.00027 -0.00019 -0.00093 -0.00112 2.07302 A11 2.10155 0.00001 0.00008 -0.00043 -0.00036 2.10119 A12 2.10751 0.00025 0.00011 0.00136 0.00147 2.10898 A13 2.10390 0.00009 0.00013 -0.00016 -0.00003 2.10387 A14 2.12549 0.00051 -0.00008 0.00305 0.00297 2.12847 A15 2.05379 -0.00060 -0.00005 -0.00289 -0.00294 2.05085 A16 2.08765 0.00006 -0.00007 0.00069 0.00062 2.08827 A17 2.11558 0.00027 0.00021 0.00145 0.00166 2.11724 A18 2.07996 -0.00033 -0.00014 -0.00214 -0.00228 2.07767 A19 1.96435 -0.00050 -0.00199 0.00116 -0.00084 1.96351 A20 2.19990 0.00012 -0.00018 -0.00054 -0.00072 2.19918 A21 2.11893 0.00038 0.00217 -0.00061 0.00156 2.12049 A22 1.94405 -0.00261 0.00367 -0.00864 -0.00497 1.93908 A23 1.76323 -0.00492 -0.00557 -0.01216 -0.01773 1.74550 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.042804 0.001800 NO RMS Displacement 0.006466 0.001200 NO Predicted change in Energy=-5.930661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125194 -0.000000 -0.027550 2 6 0 0.097466 0.000000 1.368031 3 6 0 1.301863 0.000000 2.074739 4 6 0 2.527223 0.000000 1.415655 5 6 0 2.539477 -0.000000 0.013150 6 6 0 1.339430 -0.000000 -0.709154 7 1 0 1.377306 -0.000000 -1.792878 8 6 0 3.804919 -0.000000 -0.760841 9 8 0 4.902462 -0.000000 0.037967 10 8 0 6.110858 -0.000000 -0.742328 11 1 0 5.725989 -0.000000 -1.656036 12 8 0 3.901732 -0.000000 -1.976727 13 1 0 3.452338 0.000000 1.978935 14 17 0 1.270595 0.000000 3.829468 15 1 0 -0.844654 0.000000 1.905911 16 1 0 -0.808799 -0.000000 -0.581343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395857 0.000000 3 C 2.409185 1.396428 0.000000 4 C 2.802246 2.430224 1.391366 0.000000 5 C 2.414626 2.792691 2.404546 1.402559 0.000000 6 C 1.392463 2.420159 2.784146 2.434268 1.400655 7 H 2.164293 3.410181 3.868353 3.408370 2.147644 8 C 3.752078 4.275196 3.782301 2.523815 1.483376 9 O 4.777717 4.985686 4.136756 2.745866 2.363115 10 O 6.028191 6.372951 5.573357 4.183220 3.650412 11 H 5.832741 6.389464 5.787190 4.434793 3.597226 12 O 4.249885 5.065555 4.813906 3.660263 2.411503 13 H 3.885341 3.410040 2.152608 1.083108 2.167401 14 Cl 4.023498 2.726702 1.755007 2.721325 4.021734 15 H 2.163071 1.084852 2.153146 3.407331 3.877484 16 H 1.085831 2.149738 3.392590 3.888064 3.400643 6 7 8 9 10 6 C 0.000000 7 H 1.084386 0.000000 8 C 2.466030 2.637878 0.000000 9 O 3.640520 3.972243 1.357459 0.000000 10 O 4.771543 4.848728 2.306014 1.438430 0.000000 11 H 4.487592 4.350835 2.119406 1.883572 0.991457 12 O 2.858694 2.531111 1.219734 2.249545 2.530608 13 H 3.419093 4.304919 2.762369 2.422852 3.804340 14 Cl 4.539144 5.623358 5.243447 5.250327 6.658038 15 H 3.407167 4.314874 5.360046 6.043058 7.442601 16 H 2.152028 2.499375 4.617208 5.744741 6.921530 11 12 13 14 15 11 H 0.000000 12 O 1.852230 0.000000 13 H 4.287482 3.981107 0.000000 14 Cl 7.066915 6.374541 2.860852 0.000000 15 H 7.474009 6.132132 4.297612 2.859082 0.000000 16 H 6.622569 4.912860 4.971148 4.876385 2.487512 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.349312 -0.835873 -0.000000 2 6 0 2.426538 0.557845 -0.000000 3 6 0 1.247973 1.306841 -0.000000 4 6 0 -0.000000 0.691647 0.000000 5 6 0 -0.062007 -0.709541 0.000000 6 6 0 1.111657 -1.473967 -0.000000 7 1 0 1.035354 -2.555665 -0.000000 8 6 0 -1.354113 -1.438146 0.000000 9 8 0 -2.422624 -0.600900 0.000000 10 8 0 -3.657944 -1.337831 0.000000 11 1 0 -3.305735 -2.264618 0.000000 12 8 0 -1.494005 -2.649831 0.000000 13 1 0 -0.904548 1.287395 0.000000 14 17 0 1.341478 3.059355 -0.000000 15 1 0 3.387148 1.061960 -0.000000 16 1 0 3.263069 -1.422455 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7960679 0.5385501 0.4143173 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.3203077640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000685 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.541216723 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0062 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 0.000148623 -0.000000000 -0.000006893 2 6 0.000019264 -0.000000000 0.000025319 3 6 -0.000051634 0.000000000 -0.000361561 4 6 0.000149982 -0.000000000 -0.000204482 5 6 0.000276840 -0.000000000 -0.000009344 6 6 -0.000214744 0.000000000 -0.000036808 7 1 0.000059834 -0.000000000 0.000027385 8 6 0.000203880 -0.000000000 0.000387821 9 8 -0.001311753 0.000000000 -0.000235130 10 8 0.000691876 -0.000000000 -0.000335789 11 1 -0.000089906 0.000000000 0.000009877 12 8 0.000039456 -0.000000000 0.000529848 13 1 0.000033821 -0.000000000 0.000052504 14 17 0.000008023 -0.000000000 0.000136030 15 1 0.000040723 -0.000000000 0.000028056 16 1 -0.000004285 0.000000000 -0.000006831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311753 RMS 0.000259175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904275 RMS 0.000177636 Search for a local minimum. Step number 6 out of a maximum of 80 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= -6.26D-05 DEPred=-5.93D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.3988D+00 6.1403D-02 Trust test= 1.06D+00 RLast= 2.05D-02 DXMaxT set to 8.32D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.00278 0.00369 0.00501 0.01299 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15590 0.15996 Eigenvalues --- 0.16000 0.16000 0.20353 0.22028 0.22874 Eigenvalues --- 0.23475 0.24110 0.24796 0.25006 0.26260 Eigenvalues --- 0.29163 0.29625 0.30376 0.34807 0.34811 Eigenvalues --- 0.34816 0.34836 0.38272 0.38518 0.38772 Eigenvalues --- 0.41071 0.41774 0.41780 0.41878 0.46282 Eigenvalues --- 0.54470 0.82556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.35951035D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11698 -0.11698 Iteration 1 RMS(Cart)= 0.00085904 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.64D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 -0.00003 0.00005 -0.00010 -0.00005 2.63774 R2 2.63137 -0.00014 0.00003 -0.00038 -0.00034 2.63103 R3 2.05192 0.00001 0.00001 0.00002 0.00003 2.05195 R4 2.63887 -0.00010 0.00005 -0.00026 -0.00022 2.63865 R5 2.05007 -0.00002 -0.00002 -0.00007 -0.00009 2.04999 R6 2.62930 -0.00009 0.00003 -0.00025 -0.00022 2.62908 R7 3.31648 0.00014 0.00017 0.00048 0.00065 3.31713 R8 2.65045 -0.00030 -0.00000 -0.00074 -0.00074 2.64971 R9 2.04678 0.00006 -0.00001 0.00015 0.00014 2.04692 R10 2.64685 0.00004 0.00011 0.00010 0.00020 2.64706 R11 2.80317 -0.00058 0.00021 -0.00207 -0.00185 2.80132 R12 2.04919 -0.00003 0.00000 -0.00007 -0.00007 2.04912 R13 2.56523 -0.00090 -0.00051 -0.00289 -0.00340 2.56183 R14 2.30496 -0.00053 0.00023 -0.00069 -0.00045 2.30451 R15 2.71824 0.00068 0.00033 0.00226 0.00259 2.72083 R16 1.87358 0.00003 0.00011 0.00014 0.00025 1.87383 A1 2.10217 -0.00004 -0.00003 -0.00015 -0.00018 2.10199 A2 2.08613 0.00002 0.00001 0.00008 0.00009 2.08622 A3 2.09488 0.00002 0.00002 0.00007 0.00009 2.09497 A4 2.08157 -0.00002 -0.00012 -0.00005 -0.00017 2.08140 A5 2.10943 0.00006 0.00018 0.00030 0.00048 2.10991 A6 2.09219 -0.00004 -0.00006 -0.00025 -0.00032 2.09187 A7 2.11747 0.00009 0.00021 0.00039 0.00060 2.11807 A8 2.08362 -0.00003 -0.00009 -0.00013 -0.00022 2.08340 A9 2.08210 -0.00006 -0.00012 -0.00026 -0.00038 2.08171 A10 2.07302 -0.00012 -0.00013 -0.00054 -0.00067 2.07234 A11 2.10119 0.00003 -0.00004 0.00010 0.00006 2.10125 A12 2.10898 0.00009 0.00017 0.00044 0.00061 2.10959 A13 2.10387 0.00014 -0.00000 0.00051 0.00051 2.10438 A14 2.12847 -0.00019 0.00035 -0.00078 -0.00043 2.12803 A15 2.05085 0.00005 -0.00034 0.00027 -0.00008 2.05077 A16 2.08827 -0.00005 0.00007 -0.00016 -0.00009 2.08818 A17 2.11724 0.00009 0.00019 0.00045 0.00065 2.11789 A18 2.07767 -0.00004 -0.00027 -0.00029 -0.00056 2.07712 A19 1.96351 0.00001 -0.00010 0.00004 -0.00006 1.96345 A20 2.19918 0.00009 -0.00008 0.00032 0.00024 2.19942 A21 2.12049 -0.00010 0.00018 -0.00036 -0.00017 2.12032 A22 1.93908 -0.00002 -0.00058 0.00086 0.00028 1.93935 A23 1.74550 -0.00016 -0.00207 0.00059 -0.00148 1.74402 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-3.679845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125502 0.000000 -0.027916 2 6 0 0.097845 0.000000 1.367640 3 6 0 1.302296 0.000000 2.074028 4 6 0 2.527804 -0.000000 1.415468 5 6 0 2.539648 -0.000000 0.013350 6 6 0 1.339667 0.000000 -0.709273 7 1 0 1.378383 0.000000 -1.792929 8 6 0 3.804362 -0.000000 -0.759951 9 8 0 4.900290 -0.000000 0.038024 10 8 0 6.110214 -0.000000 -0.742433 11 1 0 5.724378 -0.000000 -1.655878 12 8 0 3.901615 -0.000000 -1.975561 13 1 0 3.452801 -0.000000 1.979085 14 17 0 1.271025 0.000000 3.829099 15 1 0 -0.843948 0.000000 1.906000 16 1 0 -0.808484 0.000000 -0.581753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395829 0.000000 3 C 2.408944 1.396313 0.000000 4 C 2.802573 2.430430 1.391248 0.000000 5 C 2.414499 2.792222 2.403629 1.402168 0.000000 6 C 1.392281 2.419853 2.783552 2.434377 1.400763 7 H 2.164482 3.410128 3.867705 3.408076 2.147366 8 C 3.750985 4.273747 3.780445 2.522310 1.482395 9 O 4.775244 4.983108 4.134111 2.743363 2.360771 10 O 6.027215 6.371891 5.572121 4.182129 3.649679 11 H 5.830753 6.387451 5.785067 4.432973 3.595668 12 O 4.248806 5.064155 4.812030 3.658748 2.410544 13 H 3.885740 3.410220 2.152600 1.083182 2.167479 14 Cl 4.023529 2.726744 1.755350 2.721233 4.021112 15 H 2.163299 1.084806 2.152811 3.407247 3.876963 16 H 1.085847 2.149782 3.392428 3.888407 3.400608 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 C 2.465216 2.636744 0.000000 9 O 3.638198 3.969410 1.355662 0.000000 10 O 4.770663 4.847038 2.305919 1.439802 0.000000 11 H 4.485728 4.348156 2.118761 1.883726 0.991590 12 O 2.857808 2.529834 1.219495 2.247637 2.529528 13 H 3.419445 4.304800 2.761506 2.421352 3.803749 14 Cl 4.538891 5.623053 5.241867 5.248220 6.657076 15 H 3.407026 4.315186 5.358552 6.040331 7.441409 16 H 2.151932 2.499866 4.616286 5.742318 6.920564 11 12 13 14 15 11 H 0.000000 12 O 1.850584 0.000000 13 H 4.286376 3.980033 0.000000 14 Cl 7.065219 6.372918 2.860542 0.000000 15 H 7.471939 6.130814 4.297370 2.858569 0.000000 16 H 6.620576 4.911999 4.971563 4.876471 2.488006 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.348133 -0.838429 0.000000 2 6 0 2.426605 0.555193 0.000000 3 6 0 1.248683 1.304985 0.000000 4 6 0 0.000000 0.691501 0.000000 5 6 0 -0.062908 -0.709256 -0.000000 6 6 0 1.109955 -1.475108 0.000000 7 1 0 1.031794 -2.556635 0.000000 8 6 0 -1.354950 -1.435976 -0.000000 9 8 0 -2.421084 -0.598612 -0.000000 10 8 0 -3.658634 -1.334480 -0.000000 11 1 0 -3.306326 -2.261372 -0.000000 12 8 0 -1.496417 -2.647237 -0.000000 13 1 0 -0.903853 1.288437 -0.000000 14 17 0 1.343862 3.057752 0.000000 15 1 0 3.387382 1.058892 0.000000 16 1 0 3.261326 -1.425919 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7967539 0.5388384 0.4145244 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.4544255026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000464 Ang= 0.05 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') (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') 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) = -955.541219423 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0062 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 0.000013705 -0.000000000 -0.000035720 2 6 0.000047480 -0.000000000 0.000056329 3 6 -0.000087986 0.000000000 -0.000014194 4 6 0.000054302 -0.000000000 0.000010862 5 6 -0.000163081 0.000000000 -0.000076367 6 6 -0.000052184 0.000000000 0.000008794 7 1 0.000008704 -0.000000000 0.000004258 8 6 -0.000035374 0.000000000 -0.000019183 9 8 0.000330876 -0.000000000 0.000293823 10 8 0.000015229 -0.000000000 -0.000024804 11 1 -0.000014876 0.000000000 0.000022366 12 8 -0.000092680 0.000000000 -0.000272421 13 1 -0.000015057 0.000000000 -0.000001720 14 17 -0.000005241 0.000000000 0.000043648 15 1 -0.000003666 0.000000000 0.000003287 16 1 -0.000000152 0.000000000 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330876 RMS 0.000083817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439079 RMS 0.000071264 Search for a local minimum. Step number 7 out of a maximum of 80 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= -2.70D-06 DEPred=-3.68D-06 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-03 DXNew= 1.3988D+00 1.6033D-02 Trust test= 7.34D-01 RLast= 5.34D-03 DXMaxT set to 8.32D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.00278 0.00369 0.00501 0.01299 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15261 0.15995 Eigenvalues --- 0.16000 0.16001 0.19790 0.22026 0.23111 Eigenvalues --- 0.23407 0.24574 0.24736 0.25010 0.25717 Eigenvalues --- 0.28903 0.29682 0.34616 0.34809 0.34812 Eigenvalues --- 0.34836 0.35840 0.38413 0.38670 0.39060 Eigenvalues --- 0.41353 0.41776 0.41927 0.42609 0.45565 Eigenvalues --- 0.53887 0.86310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.48813247D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80731 0.21776 -0.02507 Iteration 1 RMS(Cart)= 0.00022208 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.90D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 0.00004 0.00002 0.00006 0.00008 2.63781 R2 2.63103 -0.00000 0.00007 -0.00009 -0.00002 2.63101 R3 2.05195 -0.00000 -0.00000 0.00000 -0.00000 2.05195 R4 2.63865 -0.00005 0.00005 -0.00016 -0.00011 2.63854 R5 2.04999 0.00000 0.00001 -0.00000 0.00001 2.05000 R6 2.62908 0.00006 0.00005 0.00006 0.00011 2.62919 R7 3.31713 0.00004 -0.00009 0.00020 0.00011 3.31724 R8 2.64971 0.00006 0.00014 -0.00007 0.00008 2.64979 R9 2.04692 -0.00001 -0.00003 0.00001 -0.00002 2.04690 R10 2.64706 0.00002 -0.00002 0.00004 0.00003 2.64709 R11 2.80132 0.00017 0.00040 -0.00004 0.00037 2.80169 R12 2.04912 -0.00000 0.00001 -0.00003 -0.00001 2.04911 R13 2.56183 0.00044 0.00055 0.00046 0.00101 2.56284 R14 2.30451 0.00026 0.00014 0.00008 0.00022 2.30473 R15 2.72083 0.00000 -0.00043 0.00045 0.00002 2.72085 R16 1.87383 -0.00001 -0.00002 0.00001 -0.00002 1.87382 A1 2.10199 0.00001 0.00003 0.00001 0.00004 2.10204 A2 2.08622 -0.00001 -0.00002 -0.00000 -0.00002 2.08621 A3 2.09497 -0.00001 -0.00001 -0.00001 -0.00003 2.09494 A4 2.08140 0.00001 0.00001 0.00002 0.00003 2.08143 A5 2.10991 -0.00000 -0.00005 0.00005 -0.00001 2.10991 A6 2.09187 -0.00001 0.00005 -0.00007 -0.00002 2.09185 A7 2.11807 -0.00001 -0.00007 0.00002 -0.00006 2.11802 A8 2.08340 -0.00000 0.00002 -0.00001 0.00001 2.08341 A9 2.08171 0.00001 0.00005 -0.00000 0.00005 2.08176 A10 2.07234 0.00001 0.00010 -0.00006 0.00005 2.07239 A11 2.10125 -0.00001 -0.00002 -0.00003 -0.00005 2.10120 A12 2.10959 -0.00000 -0.00008 0.00009 0.00001 2.10960 A13 2.10438 -0.00003 -0.00010 0.00007 -0.00003 2.10435 A14 2.12803 -0.00003 0.00016 -0.00033 -0.00017 2.12786 A15 2.05077 0.00006 -0.00006 0.00026 0.00020 2.05097 A16 2.08818 0.00000 0.00003 -0.00006 -0.00003 2.08815 A17 2.11789 0.00001 -0.00008 0.00013 0.00005 2.11794 A18 2.07712 -0.00001 0.00005 -0.00007 -0.00002 2.07710 A19 1.96345 0.00005 -0.00001 0.00024 0.00023 1.96368 A20 2.19942 -0.00016 -0.00006 -0.00037 -0.00044 2.19898 A21 2.12032 0.00011 0.00007 0.00013 0.00021 2.12052 A22 1.93935 -0.00005 -0.00018 -0.00019 -0.00037 1.93899 A23 1.74402 -0.00004 -0.00016 0.00007 -0.00009 1.74393 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-3.741136D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3923 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = -0.0001 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3912 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.7553 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4022 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4824 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3557 -DE/DX = 0.0004 ! ! R14 R(8,12) 1.2195 -DE/DX = 0.0003 ! ! R15 R(9,10) 1.4398 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4353 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.5319 -DE/DX = 0.0 ! ! A3 A(6,1,16) 120.0328 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2555 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.8891 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.8554 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3566 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.3701 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2733 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7365 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.3927 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8708 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5722 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9274 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.5004 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 119.6439 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3461 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.01 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.4972 -DE/DX = 0.0001 ! ! A20 A(5,8,12) 126.0175 -DE/DX = -0.0002 ! ! A21 A(9,8,12) 121.4852 -DE/DX = 0.0001 ! ! A22 A(8,9,10) 111.1168 -DE/DX = 0.0 ! ! A23 A(9,10,11) 99.9248 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 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(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 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) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125502 0.000000 -0.027916 2 6 0 0.097845 0.000000 1.367640 3 6 0 1.302296 0.000000 2.074028 4 6 0 2.527804 0.000000 1.415468 5 6 0 2.539648 -0.000000 0.013350 6 6 0 1.339667 0.000000 -0.709273 7 1 0 1.378383 0.000000 -1.792929 8 6 0 3.804362 -0.000000 -0.759951 9 8 0 4.900290 -0.000000 0.038024 10 8 0 6.110214 -0.000000 -0.742433 11 1 0 5.724378 -0.000000 -1.655878 12 8 0 3.901615 -0.000000 -1.975561 13 1 0 3.452801 -0.000000 1.979085 14 17 0 1.271025 0.000000 3.829099 15 1 0 -0.843948 0.000000 1.906000 16 1 0 -0.808484 0.000000 -0.581753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395829 0.000000 3 C 2.408944 1.396313 0.000000 4 C 2.802573 2.430430 1.391248 0.000000 5 C 2.414499 2.792222 2.403629 1.402168 0.000000 6 C 1.392281 2.419853 2.783552 2.434377 1.400763 7 H 2.164482 3.410128 3.867705 3.408076 2.147366 8 C 3.750985 4.273747 3.780445 2.522310 1.482395 9 O 4.775244 4.983108 4.134111 2.743363 2.360771 10 O 6.027215 6.371891 5.572121 4.182129 3.649679 11 H 5.830753 6.387451 5.785067 4.432973 3.595668 12 O 4.248806 5.064155 4.812030 3.658748 2.410544 13 H 3.885740 3.410220 2.152600 1.083182 2.167479 14 Cl 4.023529 2.726744 1.755350 2.721233 4.021112 15 H 2.163299 1.084806 2.152811 3.407247 3.876963 16 H 1.085847 2.149782 3.392428 3.888407 3.400608 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 C 2.465216 2.636744 0.000000 9 O 3.638198 3.969410 1.355662 0.000000 10 O 4.770663 4.847038 2.305919 1.439802 0.000000 11 H 4.485728 4.348156 2.118761 1.883726 0.991590 12 O 2.857808 2.529834 1.219495 2.247637 2.529528 13 H 3.419445 4.304800 2.761506 2.421352 3.803749 14 Cl 4.538891 5.623053 5.241867 5.248220 6.657076 15 H 3.407026 4.315186 5.358552 6.040331 7.441409 16 H 2.151932 2.499866 4.616286 5.742318 6.920564 11 12 13 14 15 11 H 0.000000 12 O 1.850584 0.000000 13 H 4.286376 3.980033 0.000000 14 Cl 7.065219 6.372918 2.860542 0.000000 15 H 7.471939 6.130814 4.297370 2.858569 0.000000 16 H 6.620576 4.911999 4.971563 4.876471 2.488006 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.348133 -0.838429 -0.000000 2 6 0 2.426605 0.555193 -0.000000 3 6 0 1.248683 1.304985 -0.000000 4 6 0 0.000000 0.691501 -0.000000 5 6 0 -0.062908 -0.709256 0.000000 6 6 0 1.109955 -1.475108 -0.000000 7 1 0 1.031794 -2.556635 -0.000000 8 6 0 -1.354950 -1.435976 0.000000 9 8 0 -2.421084 -0.598612 0.000000 10 8 0 -3.658634 -1.334480 0.000000 11 1 0 -3.306326 -2.261372 0.000000 12 8 0 -1.496417 -2.647237 0.000000 13 1 0 -0.903853 1.288437 0.000000 14 17 0 1.343862 3.057752 -0.000000 15 1 0 3.387382 1.058892 -0.000000 16 1 0 3.261326 -1.425919 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7967539 0.5388384 0.4145244 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56256 -19.26184 -19.22423 -19.17046 -10.34609 Alpha occ. eigenvalues -- -10.27443 -10.23805 -10.22985 -10.22910 -10.22410 Alpha occ. eigenvalues -- -10.22332 -9.47885 -7.24291 -7.23308 -7.23273 Alpha occ. eigenvalues -- -1.18106 -1.06334 -0.94975 -0.91047 -0.85811 Alpha occ. eigenvalues -- -0.79069 -0.75876 -0.67638 -0.63858 -0.60928 Alpha occ. eigenvalues -- -0.56364 -0.52640 -0.50430 -0.49173 -0.48583 Alpha occ. eigenvalues -- -0.47289 -0.45275 -0.43350 -0.41631 -0.41014 Alpha occ. eigenvalues -- -0.39240 -0.38403 -0.38159 -0.34767 -0.32930 Alpha occ. eigenvalues -- -0.31533 -0.29492 -0.27912 -0.26683 Alpha virt. eigenvalues -- -0.07318 -0.03249 -0.00488 0.01571 0.03213 Alpha virt. eigenvalues -- 0.09886 0.12286 0.14243 0.14251 0.14993 Alpha virt. eigenvalues -- 0.17139 0.22235 0.24074 0.24726 0.27204 Alpha virt. eigenvalues -- 0.27411 0.33642 0.35828 0.38060 0.39587 Alpha virt. eigenvalues -- 0.42162 0.43120 0.48750 0.49628 0.50164 Alpha virt. eigenvalues -- 0.52418 0.53370 0.54367 0.56945 0.57728 Alpha virt. eigenvalues -- 0.57736 0.58590 0.60983 0.61077 0.62852 Alpha virt. eigenvalues -- 0.65312 0.67018 0.71422 0.72839 0.73705 Alpha virt. eigenvalues -- 0.74113 0.78468 0.80441 0.81127 0.83355 Alpha virt. eigenvalues -- 0.84236 0.85927 0.86352 0.88044 0.88383 Alpha virt. eigenvalues -- 0.89889 0.91182 0.93572 0.94280 0.94535 Alpha virt. eigenvalues -- 0.95682 1.00066 1.04206 1.04470 1.06735 Alpha virt. eigenvalues -- 1.08447 1.10498 1.16737 1.19028 1.21330 Alpha virt. eigenvalues -- 1.22642 1.26967 1.27523 1.29660 1.35267 Alpha virt. eigenvalues -- 1.36452 1.39625 1.42193 1.43550 1.44671 Alpha virt. eigenvalues -- 1.45099 1.45275 1.51570 1.53330 1.55041 Alpha virt. eigenvalues -- 1.63129 1.69978 1.71641 1.73852 1.74224 Alpha virt. eigenvalues -- 1.78316 1.82117 1.84918 1.86111 1.88688 Alpha virt. eigenvalues -- 1.90309 1.94949 1.98050 1.99405 2.02598 Alpha virt. eigenvalues -- 2.05367 2.11174 2.11501 2.11691 2.13329 Alpha virt. eigenvalues -- 2.17078 2.24309 2.24747 2.26758 2.30438 Alpha virt. eigenvalues -- 2.35970 2.43506 2.45357 2.48197 2.55389 Alpha virt. eigenvalues -- 2.57977 2.59000 2.63522 2.67443 2.68134 Alpha virt. eigenvalues -- 2.72975 2.74425 2.80332 2.88840 2.94252 Alpha virt. eigenvalues -- 2.98679 3.11087 3.18590 3.37773 3.56169 Alpha virt. eigenvalues -- 3.92253 4.03265 4.07208 4.08252 4.22871 Alpha virt. eigenvalues -- 4.24541 4.32885 4.39388 4.50025 4.68521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897355 0.520543 -0.020897 -0.037843 -0.017325 0.497923 2 C 0.520543 4.917462 0.524943 -0.046623 -0.032007 -0.034459 3 C -0.020897 0.524943 4.965372 0.482786 -0.008648 -0.036734 4 C -0.037843 -0.046623 0.482786 5.095048 0.476015 -0.079294 5 C -0.017325 -0.032007 -0.008648 0.476015 4.907277 0.515592 6 C 0.497923 -0.034459 -0.036734 -0.079294 0.515592 4.977142 7 H -0.040316 0.004332 0.000302 0.005454 -0.039674 0.358735 8 C 0.006223 0.000513 0.004204 -0.043124 0.323451 -0.034168 9 O -0.000053 -0.000000 0.000403 -0.000988 -0.076233 0.004356 10 O 0.000000 0.000000 -0.000001 -0.000058 0.002501 -0.000010 11 H -0.000001 0.000000 0.000003 0.000038 0.002677 -0.000122 12 O 0.000700 -0.000007 -0.000060 0.003657 -0.074431 0.001108 13 H 0.000163 0.004126 -0.041381 0.359408 -0.031668 0.004753 14 Cl 0.004398 -0.066909 0.243691 -0.066296 0.004110 0.000562 15 H -0.037338 0.362561 -0.041331 0.004564 0.000416 0.004341 16 H 0.362752 -0.040828 0.004322 0.000889 0.003149 -0.036714 7 8 9 10 11 12 1 C -0.040316 0.006223 -0.000053 0.000000 -0.000001 0.000700 2 C 0.004332 0.000513 -0.000000 0.000000 0.000000 -0.000007 3 C 0.000302 0.004204 0.000403 -0.000001 0.000003 -0.000060 4 C 0.005454 -0.043124 -0.000988 -0.000058 0.000038 0.003657 5 C -0.039674 0.323451 -0.076233 0.002501 0.002677 -0.074431 6 C 0.358735 -0.034168 0.004356 -0.000010 -0.000122 0.001108 7 H 0.537101 -0.008679 0.000263 0.000004 -0.000034 0.011205 8 C -0.008679 4.438249 0.206294 -0.022889 -0.008703 0.525444 9 O 0.000263 0.206294 8.164519 0.081563 -0.028724 -0.083387 10 O 0.000004 -0.022889 0.081563 8.146282 0.197740 -0.023137 11 H -0.000034 -0.008703 -0.028724 0.197740 0.347014 0.056788 12 O 0.011205 0.525444 -0.083387 -0.023137 0.056788 8.091102 13 H -0.000130 -0.011173 0.008653 -0.000172 0.000025 0.000096 14 Cl 0.000011 -0.000112 -0.000004 -0.000000 -0.000000 0.000000 15 H -0.000132 0.000006 0.000000 -0.000000 0.000000 -0.000000 16 H -0.004327 -0.000180 0.000000 -0.000000 -0.000000 0.000001 13 14 15 16 1 C 0.000163 0.004398 -0.037338 0.362752 2 C 0.004126 -0.066909 0.362561 -0.040828 3 C -0.041381 0.243691 -0.041331 0.004322 4 C 0.359408 -0.066296 0.004564 0.000889 5 C -0.031668 0.004110 0.000416 0.003149 6 C 0.004753 0.000562 0.004341 -0.036714 7 H -0.000130 0.000011 -0.000132 -0.004327 8 C -0.011173 -0.000112 0.000006 -0.000180 9 O 0.008653 -0.000004 0.000000 0.000000 10 O -0.000172 -0.000000 -0.000000 -0.000000 11 H 0.000025 -0.000000 0.000000 -0.000000 12 O 0.000096 0.000000 -0.000000 0.000001 13 H 0.515510 -0.000338 -0.000143 0.000014 14 Cl -0.000338 16.883954 -0.000358 -0.000148 15 H -0.000143 -0.000358 0.545331 -0.005353 16 H 0.000014 -0.000148 -0.005353 0.561077 Mulliken charges: 1 1 C -0.136285 2 C -0.113647 3 C -0.076974 4 C -0.153632 5 C 0.044799 6 C -0.143011 7 H 0.175886 8 C 0.624646 9 O -0.276661 10 O -0.381822 11 H 0.433300 12 O -0.509077 13 H 0.192257 14 Cl -0.002561 15 H 0.167437 16 H 0.155345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019061 2 C 0.053791 3 C -0.076974 4 C 0.038625 5 C 0.044799 6 C 0.032874 8 C 0.624646 9 O -0.276661 10 O 0.051477 12 O -0.509077 14 Cl -0.002561 Electronic spatial extent (au): = 2403.8531 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7436 Y= -0.6835 Z= -0.0000 Tot= 2.8275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8585 YY= -70.9502 ZZ= -69.8918 XY= -2.2420 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3750 YY= -1.7167 ZZ= -0.6583 XY= -2.2420 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0229 YYY= -4.7764 ZZZ= -0.0000 XYY= -13.3096 XXY= -13.7114 XXZ= 0.0000 XZZ= -12.1487 YZZ= -2.8667 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1510.1407 YYYY= -1384.6880 ZZZZ= -66.5433 XXXY= -314.8126 XXXZ= -0.0000 YYYX= -350.6001 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -427.2829 XXZZ= -274.3546 YYZZ= -243.7367 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -114.2231 N-N= 6.434544255026D+02 E-N=-3.536703859778D+03 KE= 9.496693800536D+02 Symmetry A' KE= 8.839770010189D+02 Symmetry A" KE= 6.569237903468D+01 B after Tr= -0.020533 -0.000000 0.028868 Rot= 0.999999 -0.000000 -0.001263 -0.000000 Ang= -0.14 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 O,9,B9,8,A8,5,D7,0 H,10,B10,9,A9,8,D8,0 O,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 Cl,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.39582937 B2=1.39631252 B3=1.3912481 B4=1.40216806 B5=1.39228053 B6=1.08434743 B7=1.48239539 B8=1.35566243 B9=1.43980217 B10=0.9915896 B11=1.21949456 B12=1.08318216 B13=1.7553496 B14=1.08480638 B15=1.08584734 A1=119.2554868 A2=121.35660456 A3=118.73652231 A4=120.43531045 A5=121.34608075 A6=117.50044131 A7=112.49724209 A8=111.11676521 A9=99.92481914 A10=126.01752585 A11=120.87075479 A12=119.27334043 A13=120.88911527 A14=119.53186957 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O3Cl mcPBA s yn syn\\0,1\C,0.1255017843,0.,-0.027915828\C,0.0978446401,0.,1.3676395 131\C,1.3022963831,0.,2.0740279743\C,2.5278044283,0.,1.4154679524\C,2. 5396478267,0.,0.0133499156\C,1.3396672124,0.,-0.7092728568\H,1.3783825 114,0.,-1.792928928\C,3.8043621737,0.,-0.7599506232\O,4.9002900422,0., 0.0380235124\O,6.110214496,0.,-0.7424334746\H,5.7243782186,0.,-1.65587 76712\O,3.901615329,0.,-1.9755610875\H,3.4528012395,0.,1.9790852729\Cl ,1.2710250202,0.,3.8290990085\H,-0.8439475048,0.,1.9060003938\H,-0.808 4836315,0.,-0.5817530737\\Version=ES64L-G16RevC.01\State=1-A'\HF=-955. 5412194\RMSD=4.729e-09\RMSF=8.382e-05\Dipole=-1.0884998,0.,-0.2294058\ Quadrupole=1.8830637,-0.4894334,-1.3936303,0.,1.5517481,0.\PG=CS [SG(C 7H5Cl1O3)]\\@ The archive entry for this job was punched. We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 16 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:19:55 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/513581/Gau-20967.chk" ---------------------- C7H5O3Cl mcPBA syn syn ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1255017843,0.,-0.027915828 C,0,0.0978446401,0.,1.3676395131 C,0,1.3022963831,0.,2.0740279743 C,0,2.5278044283,0.,1.4154679524 C,0,2.5396478267,0.,0.0133499156 C,0,1.3396672124,0.,-0.7092728568 H,0,1.3783825114,0.,-1.792928928 C,0,3.8043621737,0.,-0.7599506232 O,0,4.9002900422,0.,0.0380235124 O,0,6.110214496,0.,-0.7424334746 H,0,5.7243782186,0.,-1.6558776712 O,0,3.901615329,0.,-1.9755610875 H,0,3.4528012395,0.,1.9790852729 Cl,0,1.2710250202,0.,3.8290990085 H,0,-0.8439475048,0.,1.9060003938 H,0,-0.8084836315,0.,-0.5817530737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3923 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3963 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.7553 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4022 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4824 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3557 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.2195 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4398 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4353 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.5319 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 120.0328 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2555 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.8891 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 119.8554 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3566 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.3701 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.2733 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.7365 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.3927 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.8708 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5722 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.9274 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.5004 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6439 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.3461 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.01 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.4972 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 126.0175 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 121.4852 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 111.1168 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 99.9248 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 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(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 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) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,11) 0.0 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 0.125502 0.000000 -0.027916 2 6 0 0.097845 0.000000 1.367640 3 6 0 1.302296 0.000000 2.074028 4 6 0 2.527804 -0.000000 1.415468 5 6 0 2.539648 -0.000000 0.013350 6 6 0 1.339667 0.000000 -0.709273 7 1 0 1.378383 0.000000 -1.792929 8 6 0 3.804362 -0.000000 -0.759951 9 8 0 4.900290 -0.000000 0.038024 10 8 0 6.110214 -0.000000 -0.742433 11 1 0 5.724378 -0.000000 -1.655878 12 8 0 3.901615 -0.000000 -1.975561 13 1 0 3.452801 -0.000000 1.979085 14 17 0 1.271025 0.000000 3.829099 15 1 0 -0.843948 0.000000 1.906000 16 1 0 -0.808484 0.000000 -0.581753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395829 0.000000 3 C 2.408944 1.396313 0.000000 4 C 2.802573 2.430430 1.391248 0.000000 5 C 2.414499 2.792222 2.403629 1.402168 0.000000 6 C 1.392281 2.419853 2.783552 2.434377 1.400763 7 H 2.164482 3.410128 3.867705 3.408076 2.147366 8 C 3.750985 4.273747 3.780445 2.522310 1.482395 9 O 4.775244 4.983108 4.134111 2.743363 2.360771 10 O 6.027215 6.371891 5.572121 4.182129 3.649679 11 H 5.830753 6.387451 5.785067 4.432973 3.595668 12 O 4.248806 5.064155 4.812030 3.658748 2.410544 13 H 3.885740 3.410220 2.152600 1.083182 2.167479 14 Cl 4.023529 2.726744 1.755350 2.721233 4.021112 15 H 2.163299 1.084806 2.152811 3.407247 3.876963 16 H 1.085847 2.149782 3.392428 3.888407 3.400608 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 C 2.465216 2.636744 0.000000 9 O 3.638198 3.969410 1.355662 0.000000 10 O 4.770663 4.847038 2.305919 1.439802 0.000000 11 H 4.485728 4.348156 2.118761 1.883726 0.991590 12 O 2.857808 2.529834 1.219495 2.247637 2.529528 13 H 3.419445 4.304800 2.761506 2.421352 3.803749 14 Cl 4.538891 5.623053 5.241867 5.248220 6.657076 15 H 3.407026 4.315186 5.358552 6.040331 7.441409 16 H 2.151932 2.499866 4.616286 5.742318 6.920564 11 12 13 14 15 11 H 0.000000 12 O 1.850584 0.000000 13 H 4.286376 3.980033 0.000000 14 Cl 7.065219 6.372918 2.860542 0.000000 15 H 7.471939 6.130814 4.297370 2.858569 0.000000 16 H 6.620576 4.911999 4.971563 4.876471 2.488006 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 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 2.348133 -0.838429 -0.000000 2 6 0 2.426605 0.555193 -0.000000 3 6 0 1.248683 1.304985 -0.000000 4 6 0 -0.000000 0.691501 0.000000 5 6 0 -0.062908 -0.709256 -0.000000 6 6 0 1.109955 -1.475108 -0.000000 7 1 0 1.031794 -2.556635 -0.000000 8 6 0 -1.354950 -1.435976 0.000000 9 8 0 -2.421084 -0.598612 0.000000 10 8 0 -3.658634 -1.334480 0.000000 11 1 0 -3.306326 -2.261372 0.000000 12 8 0 -1.496417 -2.647237 0.000000 13 1 0 -0.903853 1.288437 0.000000 14 17 0 1.343862 3.057752 -0.000000 15 1 0 3.387382 1.058892 -0.000000 16 1 0 3.261326 -1.425919 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7967539 0.5388384 0.4145244 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.4544255026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513581/Gau-20967.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') (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') 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) = -955.541219423 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 179 NBasis= 179 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 179 NOA= 44 NOB= 44 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=198809296. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.16D-14 1.96D-09 XBig12= 1.48D+02 5.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.16D-14 1.96D-09 XBig12= 3.66D+01 1.30D+00. 48 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 3.25D-01 9.35D-02. 48 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 2.01D-03 7.67D-03. 48 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 3.36D-06 2.55D-04. 46 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 3.90D-09 9.58D-06. 13 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 2.92D-12 2.47D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 1.96D-09 XBig12= 2.23D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 92.28 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56256 -19.26184 -19.22423 -19.17046 -10.34609 Alpha occ. eigenvalues -- -10.27443 -10.23805 -10.22985 -10.22910 -10.22410 Alpha occ. eigenvalues -- -10.22332 -9.47885 -7.24291 -7.23308 -7.23273 Alpha occ. eigenvalues -- -1.18106 -1.06334 -0.94975 -0.91047 -0.85811 Alpha occ. eigenvalues -- -0.79069 -0.75876 -0.67638 -0.63858 -0.60928 Alpha occ. eigenvalues -- -0.56364 -0.52640 -0.50430 -0.49173 -0.48583 Alpha occ. eigenvalues -- -0.47289 -0.45275 -0.43350 -0.41631 -0.41014 Alpha occ. eigenvalues -- -0.39240 -0.38403 -0.38159 -0.34767 -0.32930 Alpha occ. eigenvalues -- -0.31533 -0.29492 -0.27912 -0.26683 Alpha virt. eigenvalues -- -0.07318 -0.03249 -0.00488 0.01571 0.03213 Alpha virt. eigenvalues -- 0.09886 0.12286 0.14243 0.14251 0.14993 Alpha virt. eigenvalues -- 0.17139 0.22235 0.24074 0.24726 0.27204 Alpha virt. eigenvalues -- 0.27411 0.33642 0.35828 0.38060 0.39587 Alpha virt. eigenvalues -- 0.42162 0.43120 0.48750 0.49628 0.50164 Alpha virt. eigenvalues -- 0.52418 0.53370 0.54367 0.56945 0.57728 Alpha virt. eigenvalues -- 0.57736 0.58590 0.60983 0.61077 0.62852 Alpha virt. eigenvalues -- 0.65312 0.67018 0.71422 0.72839 0.73705 Alpha virt. eigenvalues -- 0.74113 0.78468 0.80441 0.81127 0.83355 Alpha virt. eigenvalues -- 0.84236 0.85927 0.86352 0.88044 0.88383 Alpha virt. eigenvalues -- 0.89889 0.91182 0.93572 0.94280 0.94535 Alpha virt. eigenvalues -- 0.95682 1.00066 1.04206 1.04470 1.06735 Alpha virt. eigenvalues -- 1.08447 1.10498 1.16737 1.19028 1.21330 Alpha virt. eigenvalues -- 1.22642 1.26967 1.27523 1.29660 1.35267 Alpha virt. eigenvalues -- 1.36452 1.39625 1.42193 1.43550 1.44671 Alpha virt. eigenvalues -- 1.45099 1.45275 1.51570 1.53330 1.55041 Alpha virt. eigenvalues -- 1.63129 1.69978 1.71641 1.73852 1.74224 Alpha virt. eigenvalues -- 1.78316 1.82117 1.84918 1.86111 1.88688 Alpha virt. eigenvalues -- 1.90309 1.94949 1.98050 1.99405 2.02598 Alpha virt. eigenvalues -- 2.05367 2.11174 2.11501 2.11691 2.13329 Alpha virt. eigenvalues -- 2.17078 2.24309 2.24747 2.26758 2.30438 Alpha virt. eigenvalues -- 2.35970 2.43506 2.45357 2.48197 2.55389 Alpha virt. eigenvalues -- 2.57977 2.59000 2.63522 2.67443 2.68134 Alpha virt. eigenvalues -- 2.72975 2.74425 2.80332 2.88840 2.94252 Alpha virt. eigenvalues -- 2.98679 3.11087 3.18590 3.37773 3.56169 Alpha virt. eigenvalues -- 3.92253 4.03265 4.07208 4.08252 4.22871 Alpha virt. eigenvalues -- 4.24541 4.32885 4.39388 4.50025 4.68521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897355 0.520543 -0.020897 -0.037843 -0.017325 0.497923 2 C 0.520543 4.917462 0.524943 -0.046623 -0.032007 -0.034459 3 C -0.020897 0.524943 4.965371 0.482786 -0.008648 -0.036734 4 C -0.037843 -0.046623 0.482786 5.095047 0.476015 -0.079294 5 C -0.017325 -0.032007 -0.008648 0.476015 4.907277 0.515592 6 C 0.497923 -0.034459 -0.036734 -0.079294 0.515592 4.977143 7 H -0.040316 0.004332 0.000302 0.005454 -0.039674 0.358735 8 C 0.006223 0.000513 0.004204 -0.043124 0.323451 -0.034168 9 O -0.000053 -0.000000 0.000403 -0.000988 -0.076233 0.004356 10 O 0.000000 0.000000 -0.000001 -0.000058 0.002501 -0.000010 11 H -0.000001 0.000000 0.000003 0.000038 0.002677 -0.000122 12 O 0.000700 -0.000007 -0.000060 0.003657 -0.074431 0.001108 13 H 0.000163 0.004126 -0.041381 0.359408 -0.031668 0.004753 14 Cl 0.004398 -0.066909 0.243691 -0.066296 0.004110 0.000562 15 H -0.037338 0.362561 -0.041331 0.004564 0.000416 0.004341 16 H 0.362752 -0.040828 0.004322 0.000889 0.003149 -0.036714 7 8 9 10 11 12 1 C -0.040316 0.006223 -0.000053 0.000000 -0.000001 0.000700 2 C 0.004332 0.000513 -0.000000 0.000000 0.000000 -0.000007 3 C 0.000302 0.004204 0.000403 -0.000001 0.000003 -0.000060 4 C 0.005454 -0.043124 -0.000988 -0.000058 0.000038 0.003657 5 C -0.039674 0.323451 -0.076233 0.002501 0.002677 -0.074431 6 C 0.358735 -0.034168 0.004356 -0.000010 -0.000122 0.001108 7 H 0.537101 -0.008679 0.000263 0.000004 -0.000034 0.011205 8 C -0.008679 4.438249 0.206294 -0.022890 -0.008703 0.525444 9 O 0.000263 0.206294 8.164519 0.081563 -0.028724 -0.083387 10 O 0.000004 -0.022890 0.081563 8.146282 0.197739 -0.023137 11 H -0.000034 -0.008703 -0.028724 0.197739 0.347014 0.056788 12 O 0.011205 0.525444 -0.083387 -0.023137 0.056788 8.091101 13 H -0.000130 -0.011173 0.008653 -0.000172 0.000025 0.000096 14 Cl 0.000011 -0.000112 -0.000004 -0.000000 -0.000000 0.000000 15 H -0.000132 0.000006 0.000000 -0.000000 0.000000 -0.000000 16 H -0.004327 -0.000180 0.000000 -0.000000 -0.000000 0.000001 13 14 15 16 1 C 0.000163 0.004398 -0.037338 0.362752 2 C 0.004126 -0.066909 0.362561 -0.040828 3 C -0.041381 0.243691 -0.041331 0.004322 4 C 0.359408 -0.066296 0.004564 0.000889 5 C -0.031668 0.004110 0.000416 0.003149 6 C 0.004753 0.000562 0.004341 -0.036714 7 H -0.000130 0.000011 -0.000132 -0.004327 8 C -0.011173 -0.000112 0.000006 -0.000180 9 O 0.008653 -0.000004 0.000000 0.000000 10 O -0.000172 -0.000000 -0.000000 -0.000000 11 H 0.000025 -0.000000 0.000000 -0.000000 12 O 0.000096 0.000000 -0.000000 0.000001 13 H 0.515510 -0.000338 -0.000143 0.000014 14 Cl -0.000338 16.883954 -0.000358 -0.000148 15 H -0.000143 -0.000358 0.545331 -0.005353 16 H 0.000014 -0.000148 -0.005353 0.561077 Mulliken charges: 1 1 C -0.136285 2 C -0.113647 3 C -0.076973 4 C -0.153632 5 C 0.044799 6 C -0.143012 7 H 0.175886 8 C 0.624645 9 O -0.276660 10 O -0.381823 11 H 0.433300 12 O -0.509077 13 H 0.192257 14 Cl -0.002561 15 H 0.167437 16 H 0.155345 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019061 2 C 0.053791 3 C -0.076973 4 C 0.038625 5 C 0.044799 6 C 0.032874 8 C 0.624645 9 O -0.276660 10 O 0.051477 12 O -0.509077 14 Cl -0.002561 APT charges: 1 1 C -0.014620 2 C -0.069047 3 C 0.388850 4 C -0.087852 5 C -0.163465 6 C -0.031338 7 H 0.077779 8 C 1.161257 9 O -0.426827 10 O -0.279118 11 H 0.332836 12 O -0.733717 13 H 0.092237 14 Cl -0.334196 15 H 0.059392 16 H 0.027827 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013207 2 C -0.009654 3 C 0.388850 4 C 0.004386 5 C -0.163465 6 C 0.046442 8 C 1.161257 9 O -0.426827 10 O 0.053719 12 O -0.733717 14 Cl -0.334196 Electronic spatial extent (au): = 2403.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7436 Y= -0.6835 Z= -0.0000 Tot= 2.8275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8585 YY= -70.9502 ZZ= -69.8918 XY= -2.2420 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3750 YY= -1.7167 ZZ= -0.6583 XY= -2.2420 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0229 YYY= -4.7764 ZZZ= 0.0000 XYY= -13.3096 XXY= -13.7114 XXZ= -0.0000 XZZ= -12.1487 YZZ= -2.8667 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1510.1408 YYYY= -1384.6881 ZZZZ= -66.5433 XXXY= -314.8127 XXXZ= 0.0000 YYYX= -350.6001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -427.2829 XXZZ= -274.3546 YYZZ= -243.7367 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -114.2231 N-N= 6.434544255026D+02 E-N=-3.536703858086D+03 KE= 9.496693788255D+02 Symmetry A' KE= 8.839770003506D+02 Symmetry A" KE= 6.569237847495D+01 Exact polarizability: 122.063 16.104 120.842 -0.000 -0.000 33.923 Approx polarizability: 187.479 12.810 201.922 -0.000 0.000 51.853 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 --- -7.1734 -3.1419 -1.9073 -0.0022 0.0031 0.0031 Low frequencies --- 41.5253 109.6261 122.6081 Diagonal vibrational polarizability: 17.2253997 8.1890848 18.9756697 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 -- 41.4844 109.6259 122.6080 Red. masses -- 11.0765 6.4273 11.7335 Frc consts -- 0.0112 0.0455 0.1039 IR Inten -- 0.1030 0.0329 0.1788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.25 0.00 0.00 0.13 0.14 -0.00 -0.00 2 6 0.00 -0.00 -0.18 -0.00 0.00 0.17 0.05 0.01 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.08 -0.00 4 6 0.00 0.00 0.08 0.00 -0.00 -0.30 0.06 -0.19 0.00 5 6 -0.00 0.00 0.02 0.00 -0.00 -0.28 0.14 -0.18 0.00 6 6 -0.00 0.00 -0.13 0.00 -0.00 -0.09 0.19 -0.11 0.00 7 1 -0.00 0.00 -0.16 0.00 -0.00 -0.05 0.27 -0.12 0.00 8 6 -0.00 0.00 0.13 0.00 -0.00 -0.15 0.08 -0.06 0.00 9 8 -0.00 -0.00 -0.39 0.00 0.00 -0.21 0.25 0.17 0.00 10 8 0.00 -0.00 -0.20 0.00 0.00 0.34 0.08 0.48 -0.00 11 1 0.00 -0.00 0.18 -0.00 0.00 0.38 -0.16 0.39 -0.00 12 8 0.00 0.00 0.58 -0.00 -0.00 0.10 -0.14 -0.03 0.00 13 1 0.00 0.00 0.22 -0.00 -0.00 -0.43 0.02 -0.25 0.00 14 17 0.00 0.00 0.13 -0.00 -0.00 0.07 -0.32 -0.07 0.00 15 1 0.00 -0.00 -0.25 -0.00 0.00 0.39 0.02 0.07 -0.00 16 1 -0.00 -0.00 -0.38 0.00 0.00 0.30 0.19 0.07 -0.00 4 5 6 A" A" A' Frequencies -- 187.5106 222.7289 281.2159 Red. masses -- 6.6292 5.8375 8.4325 Frc consts -- 0.1373 0.1706 0.3929 IR Inten -- 0.0563 0.2978 4.6012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.00 -0.00 0.03 -0.01 0.17 -0.00 2 6 0.00 -0.00 0.20 0.00 -0.00 -0.29 -0.19 0.16 -0.00 3 6 0.00 -0.00 0.28 0.00 -0.00 -0.10 -0.24 0.07 0.00 4 6 0.00 -0.00 0.38 0.00 0.00 0.09 -0.19 -0.06 0.00 5 6 0.00 -0.00 0.07 0.00 0.00 0.17 -0.03 -0.12 -0.00 6 6 0.00 -0.00 -0.19 -0.00 -0.00 0.32 0.06 0.02 0.00 7 1 0.00 -0.00 -0.48 -0.00 -0.00 0.51 0.19 0.01 0.00 8 6 0.00 0.00 -0.08 0.00 0.00 -0.08 0.01 -0.27 -0.00 9 8 0.00 0.00 -0.24 -0.00 0.00 -0.27 0.13 -0.13 -0.00 10 8 0.00 0.00 0.18 0.00 -0.00 0.20 -0.05 0.22 0.00 11 1 0.00 0.00 0.00 0.00 -0.00 -0.11 -0.34 0.12 -0.00 12 8 -0.00 0.00 -0.06 0.00 0.00 -0.15 -0.08 -0.26 0.00 13 1 0.00 -0.00 0.52 0.00 0.00 0.13 -0.27 -0.18 0.00 14 17 -0.00 -0.00 -0.16 -0.00 -0.00 0.05 0.22 0.08 -0.00 15 1 0.00 -0.00 0.21 0.00 -0.00 -0.57 -0.25 0.27 -0.00 16 1 0.00 -0.00 -0.17 -0.00 -0.00 0.03 0.06 0.29 -0.00 7 8 9 A' A' A' Frequencies -- 349.4738 389.5408 409.4462 Red. masses -- 8.6655 6.5496 9.8733 Frc consts -- 0.6236 0.5856 0.9752 IR Inten -- 3.7924 29.0847 7.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.11 -0.00 -0.08 -0.14 -0.00 -0.13 -0.21 -0.00 2 6 -0.25 -0.12 0.00 0.11 -0.13 0.00 -0.10 -0.17 0.00 3 6 -0.19 -0.03 -0.00 0.18 0.03 -0.00 0.01 0.07 -0.00 4 6 -0.21 0.10 -0.00 0.13 0.08 -0.00 0.06 -0.08 -0.00 5 6 -0.07 0.12 0.00 -0.05 0.07 0.00 0.04 -0.13 0.00 6 6 -0.21 -0.02 -0.00 -0.13 -0.03 0.00 -0.08 -0.28 0.00 7 1 -0.40 0.00 -0.00 -0.24 -0.02 -0.00 -0.14 -0.27 -0.00 8 6 0.16 0.07 0.00 0.01 -0.14 0.00 0.01 -0.01 0.00 9 8 0.22 0.07 -0.00 0.01 -0.15 -0.00 0.12 0.05 -0.00 10 8 0.26 0.11 0.00 -0.20 0.20 0.00 0.27 -0.13 0.00 11 1 0.23 0.10 -0.00 -0.53 0.09 -0.00 0.46 -0.07 -0.00 12 8 0.33 0.05 -0.00 0.25 -0.16 -0.00 -0.26 0.01 -0.00 13 1 -0.23 0.08 -0.00 0.19 0.17 -0.00 -0.01 -0.18 -0.00 14 17 -0.01 -0.10 0.00 -0.06 0.15 0.00 0.00 0.34 0.00 15 1 -0.25 -0.13 0.00 0.20 -0.29 0.00 -0.01 -0.34 0.00 16 1 -0.21 -0.11 0.00 -0.15 -0.25 -0.00 -0.09 -0.15 -0.00 10 11 12 A" A" A' Frequencies -- 425.3048 448.1985 502.6683 Red. masses -- 1.7146 1.8723 7.5115 Frc consts -- 0.1827 0.2216 1.1182 IR Inten -- 47.5774 22.2736 4.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.12 -0.00 -0.00 -0.16 0.06 -0.06 0.00 2 6 -0.00 -0.00 -0.09 -0.00 -0.00 0.06 -0.18 -0.02 -0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.14 -0.15 0.00 -0.00 4 6 0.00 -0.00 0.11 0.00 -0.00 -0.09 -0.03 -0.20 -0.00 5 6 0.00 -0.00 -0.11 0.00 -0.00 0.06 0.16 -0.17 0.00 6 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.12 0.17 -0.27 -0.00 7 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.17 0.23 -0.27 -0.00 8 6 0.00 -0.00 -0.10 0.00 -0.00 -0.05 0.01 0.17 0.00 9 8 0.00 -0.00 0.04 -0.00 -0.00 -0.00 -0.18 0.10 -0.00 10 8 0.00 0.00 -0.05 -0.00 0.00 -0.02 -0.22 0.01 0.00 11 1 -0.00 0.00 0.87 -0.00 0.00 0.79 -0.18 0.03 -0.00 12 8 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.30 0.17 0.00 13 1 0.00 -0.00 0.28 0.00 -0.00 -0.33 -0.19 -0.44 0.00 14 17 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 0.08 0.00 15 1 0.00 -0.00 -0.19 0.00 -0.00 0.02 -0.21 0.04 -0.00 16 1 -0.00 -0.00 0.27 0.00 0.00 -0.40 0.21 0.15 -0.00 13 14 15 A" A' A" Frequencies -- 518.6647 673.4317 682.3698 Red. masses -- 3.5255 7.1520 3.0910 Frc consts -- 0.5588 1.9110 0.8480 IR Inten -- 29.9508 4.2315 0.9471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.40 -0.28 0.00 -0.00 0.00 0.19 2 6 0.00 -0.00 -0.11 -0.05 -0.24 -0.00 0.00 0.00 -0.14 3 6 0.00 0.00 0.32 -0.11 -0.11 0.00 0.00 0.00 0.20 4 6 0.00 0.00 0.01 -0.26 0.21 -0.00 0.00 -0.00 -0.15 5 6 -0.00 0.00 -0.28 0.08 0.17 0.00 -0.00 -0.00 0.15 6 6 -0.00 -0.00 0.11 0.17 0.14 -0.00 -0.00 -0.00 -0.16 7 1 -0.00 -0.00 0.33 -0.18 0.16 -0.00 0.00 -0.00 -0.49 8 6 -0.00 0.00 -0.10 0.06 -0.01 0.00 -0.00 -0.00 0.13 9 8 -0.00 0.00 0.06 0.00 -0.05 -0.00 0.00 -0.00 -0.04 10 8 0.00 -0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.68 -0.10 -0.02 0.00 -0.00 0.00 0.15 12 8 0.00 0.00 0.08 -0.10 0.01 -0.00 0.00 -0.00 -0.04 13 1 0.00 0.00 -0.08 -0.27 0.21 -0.00 0.00 -0.00 -0.49 14 17 -0.00 0.00 -0.02 -0.02 0.06 -0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.43 -0.19 0.03 -0.00 0.00 0.00 -0.56 16 1 0.00 0.00 -0.05 0.40 -0.28 0.00 -0.00 0.00 0.08 16 17 18 A" A' A" Frequencies -- 740.1437 771.1916 816.7492 Red. masses -- 3.5339 8.8054 1.5264 Frc consts -- 1.1406 3.0855 0.5999 IR Inten -- 64.9817 36.3692 13.2081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.11 -0.01 0.00 -0.00 0.00 -0.07 2 6 0.00 0.00 -0.03 -0.27 0.00 0.00 -0.00 0.00 -0.10 3 6 -0.00 -0.00 0.07 0.04 0.36 -0.00 -0.00 0.00 0.07 4 6 -0.00 -0.00 -0.02 0.19 0.25 -0.00 0.00 -0.00 -0.01 5 6 -0.00 -0.00 -0.19 0.30 0.17 -0.00 0.00 -0.00 0.11 6 6 -0.00 0.00 -0.01 0.05 -0.23 -0.00 -0.00 -0.00 -0.08 7 1 0.00 0.00 0.58 -0.14 -0.22 0.00 0.00 -0.00 0.37 8 6 -0.00 0.00 0.39 0.19 0.02 0.00 0.00 0.00 -0.09 9 8 -0.00 0.00 -0.09 0.09 -0.19 -0.00 0.00 -0.00 0.02 10 8 0.00 -0.00 -0.01 -0.15 -0.02 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 0.32 -0.27 -0.06 0.00 -0.00 -0.00 -0.05 12 8 0.00 -0.00 -0.12 -0.17 0.06 -0.00 -0.00 0.00 0.03 13 1 -0.00 -0.00 0.32 0.08 0.08 0.00 -0.00 -0.00 -0.12 14 17 0.00 0.00 -0.01 -0.02 -0.12 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.27 -0.16 -0.22 0.00 -0.00 0.00 0.54 16 1 -0.00 -0.00 0.40 0.11 0.34 -0.00 -0.00 -0.00 0.71 19 20 21 A" A' A" Frequencies -- 911.3151 919.4706 943.3277 Red. masses -- 1.4008 8.6153 1.3671 Frc consts -- 0.6854 4.2914 0.7168 IR Inten -- 7.0971 26.6499 0.2837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.10 -0.06 0.00 -0.00 0.00 0.02 2 6 0.00 0.00 -0.02 -0.14 -0.04 -0.00 0.00 0.00 -0.12 3 6 -0.00 -0.00 0.06 0.04 0.23 0.00 -0.00 -0.00 0.02 4 6 -0.00 -0.00 -0.17 0.09 0.18 -0.00 -0.00 -0.00 0.03 5 6 0.00 -0.00 0.05 -0.02 0.01 0.00 0.00 -0.00 -0.05 6 6 -0.00 0.00 0.03 0.07 -0.06 0.00 -0.00 0.00 0.11 7 1 -0.00 0.00 -0.16 0.06 -0.07 -0.00 -0.00 0.00 -0.64 8 6 0.00 0.00 -0.03 -0.15 -0.19 -0.00 0.00 0.00 0.03 9 8 0.00 -0.00 0.01 -0.12 0.46 0.00 0.00 0.00 -0.00 10 8 -0.00 0.00 -0.00 0.01 -0.08 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.02 0.45 0.09 -0.00 -0.00 -0.00 0.01 12 8 -0.00 0.00 0.01 0.09 -0.35 0.00 -0.00 0.00 -0.01 13 1 -0.00 -0.00 0.96 0.15 0.29 0.00 -0.00 -0.00 -0.20 14 17 0.00 0.00 -0.00 -0.01 -0.05 -0.00 0.00 0.00 -0.00 15 1 0.00 0.00 0.13 -0.10 -0.11 0.00 0.00 0.00 0.71 16 1 -0.00 -0.00 -0.09 0.25 0.17 -0.00 -0.00 -0.00 -0.14 22 23 24 A' A" A' Frequencies -- 948.8973 996.5275 1016.7424 Red. masses -- 11.9933 1.3032 6.1761 Frc consts -- 6.3625 0.7625 3.7617 IR Inten -- 28.2091 0.3583 2.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 0.00 -0.00 -0.12 0.05 -0.04 0.00 2 6 -0.11 0.00 -0.00 -0.00 0.00 0.06 -0.32 -0.16 -0.00 3 6 0.03 0.16 0.00 -0.00 0.00 0.00 -0.01 0.07 -0.00 4 6 0.08 0.06 0.00 0.00 -0.00 -0.01 0.31 -0.25 0.00 5 6 -0.08 0.01 -0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.00 6 6 0.08 -0.11 0.00 0.00 0.00 0.09 0.00 0.41 -0.00 7 1 0.09 -0.12 -0.00 0.00 0.00 -0.58 -0.03 0.43 0.00 8 6 -0.27 0.05 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 9 8 -0.44 -0.33 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 0.00 10 8 0.47 0.27 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 11 1 -0.08 0.07 0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 12 8 0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 13 1 0.10 0.11 -0.00 -0.00 -0.00 0.02 0.27 -0.34 0.00 14 17 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.13 0.04 0.00 -0.00 0.00 -0.38 -0.33 -0.17 0.00 16 1 0.33 0.20 -0.00 -0.00 -0.00 0.71 -0.01 -0.12 -0.00 25 26 27 A' A' A' Frequencies -- 1106.8491 1113.4760 1152.6784 Red. masses -- 2.5407 1.9284 2.6517 Frc consts -- 1.8339 1.4087 2.0758 IR Inten -- 42.1903 19.6963 34.5343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.11 -0.00 0.02 0.06 -0.00 0.03 -0.03 0.00 2 6 -0.03 -0.14 -0.00 -0.10 -0.03 0.00 0.03 -0.06 0.00 3 6 0.03 -0.12 0.00 0.03 -0.17 -0.00 0.02 0.20 -0.00 4 6 -0.06 0.05 -0.00 0.06 0.05 0.00 -0.09 0.03 0.00 5 6 0.10 0.02 0.00 -0.10 -0.01 0.00 -0.16 -0.09 -0.00 6 6 0.11 0.07 0.00 0.02 -0.07 0.00 0.07 0.01 0.00 7 1 0.64 0.05 -0.00 0.18 -0.08 -0.00 0.68 -0.03 0.00 8 6 0.09 -0.03 0.00 -0.08 0.03 0.00 -0.14 0.04 -0.00 9 8 -0.11 0.02 -0.00 0.09 -0.02 -0.00 0.13 -0.04 0.00 10 8 0.03 0.02 -0.00 -0.02 -0.02 -0.00 -0.03 -0.02 0.00 11 1 0.02 0.02 0.00 -0.02 -0.02 -0.00 -0.03 -0.03 -0.00 12 8 -0.02 -0.02 -0.00 0.01 0.03 -0.00 0.03 0.06 0.00 13 1 -0.04 0.08 0.00 0.43 0.61 -0.00 -0.13 -0.01 -0.00 14 17 -0.00 0.02 -0.00 -0.00 0.02 0.00 -0.00 -0.02 0.00 15 1 0.19 -0.60 0.00 -0.20 0.13 0.00 0.28 -0.54 -0.00 16 1 -0.17 0.14 0.00 0.27 0.45 0.00 -0.01 -0.10 -0.00 28 29 30 A' A' A' Frequencies -- 1201.6515 1292.4753 1334.0608 Red. masses -- 1.1186 3.1665 1.9450 Frc consts -- 0.9517 3.1166 2.0395 IR Inten -- 4.3165 227.7754 81.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.00 0.08 0.00 -0.00 0.01 0.06 0.00 2 6 0.02 -0.04 -0.00 0.03 0.00 0.00 0.02 0.01 0.00 3 6 -0.00 0.00 -0.00 -0.10 0.10 -0.00 -0.14 -0.01 0.00 4 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 -0.00 5 6 0.00 0.00 0.00 -0.13 -0.18 -0.00 0.16 -0.07 -0.00 6 6 -0.04 0.01 0.00 -0.07 0.01 0.00 0.04 0.02 -0.00 7 1 -0.48 0.04 -0.00 -0.08 0.00 -0.00 -0.42 0.05 0.00 8 6 -0.02 0.00 0.00 0.30 -0.05 -0.00 -0.16 0.03 -0.00 9 8 0.01 0.00 -0.00 -0.10 0.02 0.00 0.03 -0.02 0.00 10 8 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.05 0.01 -0.00 -0.02 -0.01 0.00 12 8 0.00 0.00 -0.00 -0.02 0.06 0.00 0.02 -0.01 0.00 13 1 -0.11 -0.17 -0.00 0.47 0.71 -0.00 0.30 0.44 0.00 14 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.24 -0.46 0.00 0.16 -0.23 -0.00 0.19 -0.33 -0.00 16 1 0.36 0.56 0.00 0.04 -0.08 -0.00 -0.32 -0.44 -0.00 31 32 33 A' A' A' Frequencies -- 1361.3192 1462.1197 1523.9093 Red. masses -- 4.1044 2.9877 2.2675 Frc consts -- 4.4815 3.7631 3.1025 IR Inten -- 4.9273 18.9127 20.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.15 0.00 0.08 -0.06 0.00 0.11 0.16 0.00 2 6 -0.11 0.23 -0.00 0.01 0.13 -0.00 -0.12 0.03 0.00 3 6 0.19 0.00 0.00 -0.21 -0.07 0.00 0.08 -0.09 0.00 4 6 -0.16 -0.20 -0.00 0.13 -0.08 -0.00 0.05 0.10 -0.00 5 6 -0.07 0.13 -0.00 -0.04 0.25 0.00 -0.14 -0.02 -0.00 6 6 0.24 0.00 -0.00 -0.08 -0.07 -0.00 0.05 -0.09 -0.00 7 1 -0.48 0.05 0.00 0.57 -0.13 0.00 -0.33 -0.08 0.00 8 6 0.03 -0.00 -0.00 0.02 0.01 -0.00 0.05 0.00 -0.00 9 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 10 8 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 11 1 -0.01 -0.00 0.00 0.14 0.05 0.00 0.24 0.09 0.00 12 8 -0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.00 0.00 0.00 13 1 0.27 0.45 0.00 0.14 -0.12 0.00 -0.26 -0.38 0.00 14 17 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.20 -0.39 -0.00 0.36 -0.52 -0.00 0.04 -0.32 -0.00 16 1 -0.05 -0.08 -0.00 0.09 -0.09 -0.00 -0.33 -0.53 -0.00 34 35 36 A' A' A' Frequencies -- 1530.0905 1628.7891 1650.7583 Red. masses -- 1.2016 5.8976 5.8648 Frc consts -- 1.6575 9.2184 9.4161 IR Inten -- 215.8097 40.5705 3.3651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 -0.24 -0.00 -0.23 -0.18 -0.00 2 6 0.02 -0.02 -0.00 -0.15 0.34 0.00 0.13 0.04 0.00 3 6 -0.00 0.02 -0.00 0.11 -0.16 -0.00 -0.26 -0.06 -0.00 4 6 -0.02 -0.02 -0.00 0.02 0.22 0.00 0.22 0.21 0.00 5 6 0.02 -0.02 0.00 0.16 -0.28 -0.00 -0.20 -0.09 0.00 6 6 0.00 0.02 -0.00 -0.19 0.14 0.00 0.34 0.06 0.00 7 1 -0.00 0.02 0.00 0.30 0.12 -0.00 -0.46 0.12 -0.00 8 6 0.00 0.04 0.00 -0.04 -0.04 0.00 0.03 -0.00 0.00 9 8 -0.01 -0.06 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 8 -0.06 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.92 0.34 0.00 0.11 0.04 -0.00 0.01 0.00 -0.00 12 8 0.00 -0.03 -0.00 0.01 0.04 -0.00 0.00 0.02 -0.00 13 1 0.05 0.08 0.00 -0.24 -0.15 -0.00 -0.17 -0.40 -0.00 14 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.03 0.08 0.00 0.26 -0.45 0.00 0.11 0.12 0.00 16 1 0.04 0.07 -0.00 0.28 0.11 0.00 0.08 0.33 0.00 37 38 39 A' A' A' Frequencies -- 1791.2310 3206.4433 3227.5606 Red. masses -- 8.9959 1.0884 1.0932 Frc consts -- 17.0059 6.5933 6.7095 IR Inten -- 179.4699 5.9710 1.8937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.07 0.04 0.00 -0.02 0.02 0.00 2 6 -0.01 0.02 -0.00 0.03 0.01 0.00 -0.07 -0.04 0.00 3 6 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.04 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.02 0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 7 1 0.04 0.04 0.00 0.01 0.22 0.00 0.02 0.27 0.00 8 6 0.14 0.67 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.52 -0.25 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 8 -0.05 -0.41 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 14 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.01 -0.02 0.00 -0.30 -0.15 -0.00 0.82 0.43 -0.00 16 1 0.03 0.03 -0.00 0.77 -0.49 -0.00 0.23 -0.15 -0.00 40 41 42 A' A' A' Frequencies -- 3236.1720 3246.6917 3426.1509 Red. masses -- 1.0941 1.0921 1.0656 Frc consts -- 6.7509 6.7826 7.3701 IR Inten -- 2.1585 1.0554 56.7164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.07 0.05 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.01 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.06 0.93 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.06 0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.31 0.95 0.00 12 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.01 0.01 -0.00 0.83 -0.55 -0.00 0.00 -0.00 0.00 14 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.16 -0.09 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.25 0.16 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 171.99272 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1004.445403 3349.318353 4353.763756 X 0.733336 -0.679867 0.000000 Y 0.679867 0.733336 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) 0.08623 0.02586 0.01989 Rotational constants (GHZ): 1.79675 0.53884 0.41452 Zero-point vibrational energy 286631.6 (Joules/Mol) 68.50660 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.69 157.73 176.41 269.79 320.46 (Kelvin) 404.61 502.81 560.46 589.10 611.92 644.86 723.23 746.24 968.92 981.78 1064.90 1109.57 1175.12 1311.18 1322.91 1357.24 1365.25 1433.78 1462.87 1592.51 1602.04 1658.45 1728.91 1859.58 1919.42 1958.63 2103.66 2192.57 2201.46 2343.46 2375.07 2577.18 4613.36 4643.74 4656.13 4671.27 4929.47 Zero-point correction= 0.109172 (Hartree/Particle) Thermal correction to Energy= 0.118685 Thermal correction to Enthalpy= 0.119629 Thermal correction to Gibbs Free Energy= 0.073048 Sum of electronic and zero-point Energies= -955.432047 Sum of electronic and thermal Energies= -955.422534 Sum of electronic and thermal Enthalpies= -955.421590 Sum of electronic and thermal Free Energies= -955.468171 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.476 35.066 98.038 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 31.061 Vibrational 72.699 29.105 25.643 Vibration 1 0.594 1.981 5.187 Vibration 2 0.606 1.942 3.276 Vibration 3 0.610 1.930 3.059 Vibration 4 0.632 1.857 2.252 Vibration 5 0.648 1.806 1.937 Vibration 6 0.681 1.708 1.526 Vibration 7 0.727 1.576 1.169 Vibration 8 0.757 1.493 1.002 Vibration 9 0.774 1.450 0.929 Vibration 10 0.787 1.415 0.874 Vibration 11 0.807 1.365 0.801 Vibration 12 0.858 1.244 0.651 Vibration 13 0.874 1.209 0.613 Q Log10(Q) Ln(Q) Total Bot 0.251264D-33 -33.599870 -77.366559 Total V=0 0.412876D+17 16.615819 38.259338 Vib (Bot) 0.206867D-47 -47.684308 -109.797177 Vib (Bot) 1 0.498691D+01 0.697831 1.606816 Vib (Bot) 2 0.186843D+01 0.271476 0.625096 Vib (Bot) 3 0.166574D+01 0.221606 0.510267 Vib (Bot) 4 0.106831D+01 0.028699 0.066082 Vib (Bot) 5 0.887069D+00 -0.052042 -0.119832 Vib (Bot) 6 0.683240D+00 -0.165427 -0.380909 Vib (Bot) 7 0.528115D+00 -0.277272 -0.638441 Vib (Bot) 8 0.461030D+00 -0.336271 -0.774293 Vib (Bot) 9 0.432279D+00 -0.364235 -0.838683 Vib (Bot) 10 0.411175D+00 -0.385973 -0.888736 Vib (Bot) 11 0.383173D+00 -0.416605 -0.959269 Vib (Bot) 12 0.326186D+00 -0.486535 -1.120289 Vib (Bot) 13 0.311591D+00 -0.506416 -1.166065 Vib (V=0) 0.339923D+03 2.531381 5.828720 Vib (V=0) 1 0.551191D+01 0.741302 1.706912 Vib (V=0) 2 0.243417D+01 0.386351 0.889606 Vib (V=0) 3 0.223916D+01 0.350085 0.806101 Vib (V=0) 4 0.167953D+01 0.225188 0.518515 Vib (V=0) 5 0.151828D+01 0.181352 0.417578 Vib (V=0) 6 0.134665D+01 0.129255 0.297620 Vib (V=0) 7 0.122726D+01 0.088936 0.204783 Vib (V=0) 8 0.118011D+01 0.071922 0.165607 Vib (V=0) 9 0.116096D+01 0.064817 0.149246 Vib (V=0) 10 0.114735D+01 0.059697 0.137457 Vib (V=0) 11 0.112994D+01 0.053054 0.122162 Vib (V=0) 12 0.109699D+01 0.040203 0.092570 Vib (V=0) 13 0.108914D+01 0.037085 0.085391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886582D+08 7.947719 18.300299 Rotational 0.137000D+07 6.136719 14.130319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013671 -0.000000000 -0.000035693 2 6 0.000047546 -0.000000000 0.000056396 3 6 -0.000088008 0.000000000 -0.000014243 4 6 0.000054266 -0.000000000 0.000010945 5 6 -0.000163043 0.000000000 -0.000076284 6 6 -0.000052251 0.000000000 0.000008725 7 1 0.000008713 -0.000000000 0.000004246 8 6 -0.000035299 0.000000000 -0.000019271 9 8 0.000330898 -0.000000000 0.000293867 10 8 0.000015212 -0.000000000 -0.000024782 11 1 -0.000014882 0.000000000 0.000022350 12 8 -0.000092697 0.000000000 -0.000272435 13 1 -0.000015067 0.000000000 -0.000001745 14 17 -0.000005240 -0.000000000 0.000043620 15 1 -0.000003662 0.000000000 0.000003275 16 1 -0.000000156 -0.000000000 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330898 RMS 0.000083822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439107 RMS 0.000071271 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 --- 0.00249 0.01160 0.01631 0.01734 0.01786 Eigenvalues --- 0.02112 0.02399 0.02527 0.02636 0.02768 Eigenvalues --- 0.03039 0.04749 0.07140 0.11121 0.11821 Eigenvalues --- 0.11955 0.12641 0.16232 0.18377 0.18503 Eigenvalues --- 0.19564 0.19951 0.20636 0.23222 0.25273 Eigenvalues --- 0.26270 0.29841 0.30741 0.36092 0.36430 Eigenvalues --- 0.36795 0.37058 0.37904 0.41294 0.42648 Eigenvalues --- 0.43351 0.45707 0.46888 0.47330 0.51458 Eigenvalues --- 0.58086 0.86012 Angle between quadratic step and forces= 24.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024379 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.47D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 0.00004 0.00000 0.00012 0.00012 2.63786 R2 2.63103 -0.00000 0.00000 -0.00005 -0.00005 2.63098 R3 2.05195 -0.00000 0.00000 -0.00000 -0.00000 2.05195 R4 2.63865 -0.00005 0.00000 -0.00016 -0.00016 2.63849 R5 2.04999 0.00000 0.00000 0.00001 0.00001 2.05000 R6 2.62908 0.00006 0.00000 0.00015 0.00015 2.62923 R7 3.31713 0.00004 0.00000 0.00017 0.00017 3.31730 R8 2.64971 0.00006 0.00000 0.00010 0.00010 2.64981 R9 2.04692 -0.00001 0.00000 -0.00003 -0.00003 2.04688 R10 2.64706 0.00002 0.00000 0.00004 0.00004 2.64710 R11 2.80132 0.00017 0.00000 0.00042 0.00042 2.80174 R12 2.04912 -0.00000 0.00000 -0.00001 -0.00001 2.04911 R13 2.56183 0.00044 0.00000 0.00102 0.00102 2.56285 R14 2.30451 0.00026 0.00000 0.00020 0.00020 2.30471 R15 2.72083 0.00000 0.00000 0.00010 0.00010 2.72093 R16 1.87383 -0.00001 0.00000 -0.00004 -0.00004 1.87379 A1 2.10199 0.00001 0.00000 0.00006 0.00006 2.10205 A2 2.08622 -0.00001 0.00000 -0.00005 -0.00005 2.08617 A3 2.09497 -0.00001 0.00000 -0.00001 -0.00001 2.09496 A4 2.08140 0.00001 0.00000 0.00002 0.00002 2.08142 A5 2.10991 -0.00000 0.00000 -0.00005 -0.00005 2.10986 A6 2.09187 -0.00001 0.00000 0.00003 0.00003 2.09190 A7 2.11807 -0.00001 0.00000 -0.00005 -0.00005 2.11802 A8 2.08340 -0.00000 0.00000 0.00002 0.00002 2.08342 A9 2.08171 0.00001 0.00000 0.00003 0.00003 2.08174 A10 2.07234 0.00001 0.00000 0.00005 0.00005 2.07239 A11 2.10125 -0.00001 0.00000 -0.00007 -0.00007 2.10118 A12 2.10959 -0.00000 0.00000 0.00002 0.00002 2.10961 A13 2.10438 -0.00003 0.00000 -0.00004 -0.00004 2.10434 A14 2.12803 -0.00003 0.00000 -0.00024 -0.00024 2.12779 A15 2.05077 0.00006 0.00000 0.00029 0.00029 2.05106 A16 2.08818 0.00000 0.00000 -0.00003 -0.00003 2.08815 A17 2.11789 0.00001 0.00000 0.00008 0.00008 2.11796 A18 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A19 1.96345 0.00005 0.00000 0.00027 0.00027 1.96371 A20 2.19942 -0.00016 0.00000 -0.00047 -0.00047 2.19895 A21 2.12032 0.00011 0.00000 0.00020 0.00020 2.12052 A22 1.93935 -0.00005 0.00000 -0.00035 -0.00035 1.93900 A23 1.74402 -0.00004 0.00000 -0.00006 -0.00006 1.74396 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.842150D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3923 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = -0.0001 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3912 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.7553 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4022 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4824 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3557 -DE/DX = 0.0004 ! ! R14 R(8,12) 1.2195 -DE/DX = 0.0003 ! ! R15 R(9,10) 1.4398 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4353 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.5319 -DE/DX = 0.0 ! ! A3 A(6,1,16) 120.0328 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2555 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.8891 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.8554 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3566 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.3701 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2733 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7365 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.3927 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8708 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5722 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9274 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.5004 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 119.6439 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3461 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.01 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.4972 -DE/DX = 0.0001 ! ! A20 A(5,8,12) 126.0175 -DE/DX = -0.0002 ! ! A21 A(9,8,12) 121.4852 -DE/DX = 0.0001 ! ! A22 A(8,9,10) 111.1168 -DE/DX = 0.0 ! ! A23 A(9,10,11) 99.9248 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 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(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 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) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 0.0 -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 0.111241D+01 0.282747D+01 0.943141D+01 x -0.108850D+01 -0.276669D+01 -0.922868D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.229405D+00 -0.583089D+00 -0.194498D+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 0.922761D+02 0.136739D+02 0.152143D+02 aniso 0.918734D+02 0.136142D+02 0.151479D+02 xx 0.120889D+03 0.179139D+02 0.199320D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339225D+02 0.502680D+01 0.559307D+01 zx -0.161061D+02 -0.238668D+01 -0.265554D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.122016D+03 0.180810D+02 0.201178D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10052807 -0.00000000 -0.22118720 6 -2.49078039 -0.00000000 -0.71390174 6 -3.32758638 -0.00000000 -3.21634461 6 -1.63225165 -0.00000000 -5.22579494 6 0.96502922 -0.00000000 -4.70128158 6 1.83359661 -0.00000000 -2.20077971 1 3.85247955 -0.00000000 -1.85006172 6 2.88781029 -0.00000000 -6.73851353 8 1.83936029 -0.00000000 -9.07597565 8 3.75402247 -0.00000000 -11.00910635 1 5.29271547 -0.00000000 -9.93967982 8 5.17350346 -0.00000000 -6.44461492 1 -2.31396373 -0.00000000 -7.15585721 17 -6.58508609 -0.00000000 -3.84248131 1 -3.85328848 -0.00000000 0.81776996 1 0.76065284 -0.00000000 1.72168461 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111241D+01 0.282747D+01 0.943141D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111241D+01 0.282747D+01 0.943141D+01 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 0.922761D+02 0.136739D+02 0.152143D+02 aniso 0.918734D+02 0.136142D+02 0.151479D+02 xx 0.128468D+03 0.190371D+02 0.211816D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339225D+02 0.502680D+01 0.559307D+01 zx -0.145088D+02 -0.214998D+01 -0.239217D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114437D+03 0.169578D+02 0.188681D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C7H5O3Cl mcPBA syn syn\\0,1\C,0.1255017843,0.,-0.027915828\C,0 .0978446401,0.,1.3676395131\C,1.3022963831,0.,2.0740279743\C,2.5278044 283,0.,1.4154679524\C,2.5396478267,0.,0.0133499156\C,1.3396672124,0.,- 0.7092728568\H,1.3783825114,0.,-1.792928928\C,3.8043621737,0.,-0.75995 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NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 13 minutes 31.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.2 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:21:04 2020.