Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/410756/Gau-31885.inp" -scrdir="/scratch/webmo-13362/410756/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31886. 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 18-Sep-2019 ****************************************** -------------------------------------------- #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; -------------------- C6H5Cl chlorobenzene -------------------- 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 Cl 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.76 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 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(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.76 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 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 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 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 ! -------------------------------------------------------------------------------- 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= 64 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 17 0 3.991511 0.000000 -0.880000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 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 Cl 4.087366 4.609000 4.087366 2.762955 1.760000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 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 Cl 2.762955 2.907976 0.000000 9 H 3.454536 4.355242 2.907976 0.000000 10 H 3.939000 5.029000 4.946835 2.514500 0.000000 11 H 3.454536 4.355242 5.699000 4.355242 2.514500 12 H 2.184034 2.514500 4.946835 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.233653 -1.602284 2 6 0 -0.000000 -0.000000 -2.314534 3 6 0 -0.000000 -1.233653 -1.602284 4 6 0 0.000000 -1.233653 -0.177784 5 6 0 0.000000 0.000000 0.534466 6 6 0 0.000000 1.233653 -0.177784 7 1 0 -0.000000 2.177621 0.367216 8 17 0 0.000000 0.000000 2.294466 9 1 0 -0.000000 -2.177621 0.367216 10 1 0 -0.000000 -2.177621 -2.147284 11 1 0 -0.000000 -0.000000 -3.404534 12 1 0 0.000000 2.177621 -2.147284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 1.5100124 1.1839647 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.7531880091 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 119 RedAO= T EigKep= 6.08D-04 NBF= 54 11 18 36 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 18 36 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32368690. 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) = -691.840230975 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55025 -10.26076 -10.21196 -10.21195 -10.21045 Alpha occ. eigenvalues -- -10.21042 -10.20707 -9.46636 -7.23037 -7.22063 Alpha occ. eigenvalues -- -7.22032 -0.88184 -0.82762 -0.75057 -0.72868 Alpha occ. eigenvalues -- -0.61537 -0.59799 -0.51932 -0.47499 -0.45838 Alpha occ. eigenvalues -- -0.43069 -0.43047 -0.38669 -0.36442 -0.36263 Alpha occ. eigenvalues -- -0.32983 -0.31271 -0.25826 -0.24370 Alpha virt. eigenvalues -- -0.01764 -0.01763 0.02773 0.10326 0.13244 Alpha virt. eigenvalues -- 0.13430 0.15186 0.17050 0.17238 0.25597 Alpha virt. eigenvalues -- 0.27310 0.27916 0.28246 0.39283 0.40995 Alpha virt. eigenvalues -- 0.41252 0.44576 0.48030 0.51471 0.52268 Alpha virt. eigenvalues -- 0.53216 0.56030 0.57592 0.58257 0.59072 Alpha virt. eigenvalues -- 0.59565 0.60543 0.60748 0.64918 0.64968 Alpha virt. eigenvalues -- 0.72056 0.74948 0.81208 0.82782 0.83289 Alpha virt. eigenvalues -- 0.85577 0.85668 0.87220 0.90484 0.91726 Alpha virt. eigenvalues -- 0.91830 0.93026 0.94000 1.02163 1.06406 Alpha virt. eigenvalues -- 1.09113 1.09541 1.12603 1.19502 1.24259 Alpha virt. eigenvalues -- 1.33098 1.40931 1.41047 1.41172 1.45681 Alpha virt. eigenvalues -- 1.47425 1.49644 1.55096 1.73703 1.75809 Alpha virt. eigenvalues -- 1.81356 1.86651 1.94739 1.95683 2.00875 Alpha virt. eigenvalues -- 2.02081 2.09013 2.10795 2.11249 2.11561 Alpha virt. eigenvalues -- 2.25771 2.26515 2.26851 2.49704 2.53441 Alpha virt. eigenvalues -- 2.58225 2.61115 2.64633 2.68207 2.68371 Alpha virt. eigenvalues -- 2.74597 2.97204 3.28663 4.01901 4.07477 Alpha virt. eigenvalues -- 4.09340 4.24893 4.30844 4.34975 4.62402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861924 0.538005 -0.031719 -0.032752 -0.028359 0.525458 2 C 0.538005 4.868053 0.538005 -0.032331 -0.032910 -0.032331 3 C -0.031719 0.538005 4.861924 0.525458 -0.028359 -0.032752 4 C -0.032752 -0.032331 0.525458 4.930194 0.520876 -0.040401 5 C -0.028359 -0.032910 -0.028359 0.520876 4.952295 0.520876 6 C 0.525458 -0.032331 -0.032752 -0.040401 0.520876 4.930194 7 H -0.036802 0.003996 0.000410 0.003929 -0.041399 0.359679 8 Cl 0.003561 0.000386 0.003561 -0.063198 0.235734 -0.063198 9 H 0.000410 0.003996 -0.036802 0.359679 -0.041399 0.003929 10 H 0.004038 -0.039994 0.361242 -0.040134 0.004005 0.000425 11 H -0.040677 0.358969 -0.040677 0.004327 0.000482 0.004327 12 H 0.361242 -0.039994 0.004038 0.000425 0.004005 -0.040134 7 8 9 10 11 12 1 C -0.036802 0.003561 0.000410 0.004038 -0.040677 0.361242 2 C 0.003996 0.000386 0.003996 -0.039994 0.358969 -0.039994 3 C 0.000410 0.003561 -0.036802 0.361242 -0.040677 0.004038 4 C 0.003929 -0.063198 0.359679 -0.040134 0.004327 0.000425 5 C -0.041399 0.235734 -0.041399 0.004005 0.000482 0.004005 6 C 0.359679 -0.063198 0.003929 0.000425 0.004327 -0.040134 7 H 0.559936 0.000216 -0.000146 0.000010 -0.000139 -0.004986 8 Cl 0.000216 16.901176 0.000216 -0.000128 0.000008 -0.000128 9 H -0.000146 0.000216 0.559936 -0.004986 -0.000139 0.000010 10 H 0.000010 -0.000128 -0.004986 0.575946 -0.004560 -0.000159 11 H -0.000139 0.000008 -0.000139 -0.004560 0.583123 -0.004560 12 H -0.004986 -0.000128 0.000010 -0.000159 -0.004560 0.575946 Mulliken charges: 1 1 C -0.124329 2 C -0.133851 3 C -0.124329 4 C -0.136071 5 C -0.065843 6 C -0.136071 7 H 0.155297 8 Cl -0.018206 9 H 0.155297 10 H 0.144295 11 H 0.139516 12 H 0.144295 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019966 2 C 0.005666 3 C 0.019966 4 C 0.019226 5 C -0.065843 6 C 0.019226 8 Cl -0.018206 Electronic spatial extent (au): = 927.5204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8766 Tot= 1.8766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5649 YY= -41.6239 ZZ= -45.2553 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7502 YY= 4.1908 ZZ= 0.5594 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -5.3958 XYY= -0.0000 XXY= 0.0000 XXZ= 6.3931 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4909 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4611 YYYY= -280.3478 ZZZZ= -802.5781 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -66.2603 XXZZ= -163.0755 YYZZ= -184.0567 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.097531880091D+02 E-N=-2.248797934331D+03 KE= 6.876765741531D+02 Symmetry A1 KE= 5.121184018198D+02 Symmetry A2 KE= 2.230312279207D+00 Symmetry B1 KE= 4.990095176464D+01 Symmetry B2 KE= 1.234269082895D+02 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 0.022211038 -0.000000000 0.014625159 2 6 0.018273354 0.000000000 -0.010550126 3 6 -0.001560240 -0.000000000 -0.026547902 4 6 -0.014443018 0.000000000 -0.007836260 5 6 -0.026104504 -0.000000000 0.015071442 6 6 -0.000435109 0.000000000 0.016426150 7 1 0.000982818 -0.000000000 0.003455439 8 17 -0.003322929 0.000000000 0.001918494 9 1 -0.002501089 -0.000000000 -0.002578865 10 1 0.001116988 0.000000000 -0.003145216 11 1 0.002500358 -0.000000000 -0.001443582 12 1 0.003282331 0.000000000 0.000605268 ------------------------------------------------------------------- Cartesian Forces: Max 0.026547902 RMS 0.009688812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026677359 RMS 0.008891594 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23483 0.25000 0.29539 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-1.01806984D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03181505 RMS(Int)= 0.00012028 Iteration 2 RMS(Cart)= 0.00013208 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001040 ClnCor: largest displacement from symmetrization is 5.65D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02542 0.00000 -0.05946 -0.05948 2.63244 R2 2.69191 -0.02646 0.00000 -0.06180 -0.06180 2.63011 R3 2.05980 -0.00315 0.00000 -0.00878 -0.00878 2.05102 R4 2.69191 -0.02542 0.00000 -0.05946 -0.05948 2.63244 R5 2.05980 -0.00289 0.00000 -0.00806 -0.00806 2.05174 R6 2.69191 -0.02646 0.00000 -0.06180 -0.06180 2.63011 R7 2.05980 -0.00315 0.00000 -0.00878 -0.00878 2.05102 R8 2.69191 -0.02668 0.00000 -0.06225 -0.06223 2.62968 R9 2.05980 -0.00346 0.00000 -0.00964 -0.00964 2.05016 R10 2.69191 -0.02668 0.00000 -0.06225 -0.06223 2.62968 R11 3.32592 -0.00384 0.00000 -0.01256 -0.01256 3.31336 R12 2.05980 -0.00346 0.00000 -0.00964 -0.00964 2.05016 A1 2.09440 0.00143 0.00000 0.00648 0.00646 2.10086 A2 2.09440 0.00044 0.00000 0.00352 0.00353 2.09792 A3 2.09440 -0.00186 0.00000 -0.01000 -0.00999 2.08441 A4 2.09440 -0.00083 0.00000 -0.00346 -0.00349 2.09091 A5 2.09440 0.00042 0.00000 0.00173 0.00174 2.09614 A6 2.09440 0.00042 0.00000 0.00173 0.00174 2.09614 A7 2.09440 0.00143 0.00000 0.00648 0.00646 2.10086 A8 2.09440 0.00044 0.00000 0.00352 0.00353 2.09792 A9 2.09440 -0.00186 0.00000 -0.01000 -0.00999 2.08441 A10 2.09440 -0.00342 0.00000 -0.01431 -0.01430 2.08010 A11 2.09440 0.00272 0.00000 0.01310 0.01310 2.10749 A12 2.09440 0.00070 0.00000 0.00121 0.00120 2.09560 A13 2.09440 0.00482 0.00000 0.01913 0.01916 2.11356 A14 2.09440 -0.00241 0.00000 -0.00956 -0.00958 2.08481 A15 2.09440 -0.00241 0.00000 -0.00956 -0.00958 2.08481 A16 2.09440 -0.00342 0.00000 -0.01431 -0.01430 2.08010 A17 2.09440 0.00272 0.00000 0.01310 0.01310 2.10749 A18 2.09440 0.00070 0.00000 0.00121 0.00120 2.09560 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 Item Value Threshold Converged? Maximum Force 0.026677 0.000450 NO RMS Force 0.008892 0.000300 NO Maximum Displacement 0.082723 0.001800 NO RMS Displacement 0.031842 0.001200 NO Predicted change in Energy=-5.215840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028840 -0.000000 0.016228 2 6 0 0.026410 -0.000000 1.409252 3 6 0 1.234019 -0.000000 2.103660 4 6 0 2.442617 -0.000000 1.413454 5 6 0 2.429286 0.000000 0.021951 6 6 0 1.230875 0.000000 -0.685346 7 1 0 1.239966 0.000000 -1.770204 8 17 0 3.947736 0.000000 -0.854727 9 1 0 3.386678 -0.000000 1.948010 10 1 0 1.239743 -0.000000 3.189000 11 1 0 -0.913865 -0.000000 1.952120 12 1 0 -0.908230 -0.000000 -0.531399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393026 0.000000 3 C 2.410359 1.393026 0.000000 4 C 2.789008 2.416211 1.391795 0.000000 5 C 2.400453 2.774602 2.400453 1.391567 0.000000 6 C 1.391795 2.416211 2.789008 2.423485 1.391567 7 H 2.158279 3.403185 3.873869 3.403241 2.150884 8 Cl 4.014513 4.527958 4.014513 2.722136 1.753355 9 H 3.873869 3.403185 2.158279 1.084897 2.150884 10 H 3.395993 2.153992 1.085355 2.144637 3.383077 11 H 2.153223 1.085736 2.153223 3.399432 3.860338 12 H 1.085355 2.153992 3.395993 3.874356 3.383077 6 7 8 9 10 6 C 0.000000 7 H 1.084897 0.000000 8 Cl 2.722136 2.858342 0.000000 9 H 3.403241 4.293424 2.858342 0.000000 10 H 3.874356 4.959204 4.866719 2.479796 0.000000 11 H 3.399432 4.300546 5.613694 4.300546 2.483526 12 H 2.144637 2.479796 4.866719 4.959204 4.295947 11 12 11 H 0.000000 12 H 2.483526 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.205180 -1.570496 2 6 0 -0.000000 -0.000000 -2.269112 3 6 0 -0.000000 -1.205180 -1.570496 4 6 0 -0.000000 -1.211743 -0.178716 5 6 0 0.000000 0.000000 0.505490 6 6 0 0.000000 1.211743 -0.178716 7 1 0 0.000000 2.146712 0.371587 8 17 0 0.000000 0.000000 2.258845 9 1 0 -0.000000 -2.146712 0.371587 10 1 0 -0.000000 -2.147973 -2.108209 11 1 0 -0.000000 -0.000000 -3.354848 12 1 0 0.000000 2.147973 -2.108209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984354 1.5641496 1.2272772 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.2725581673 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 119 RedAO= T EigKep= 4.88D-04 NBF= 54 11 18 36 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 18 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/410756/Gau-31886.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=32368690. 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) = -691.844870289 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0053 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 -0.002100617 -0.000000000 0.000013646 2 6 -0.002684762 0.000000000 0.001550048 3 6 -0.001062127 -0.000000000 0.001812365 4 6 0.004005315 0.000000000 0.001860981 5 6 -0.000917458 -0.000000000 0.000529695 6 6 0.000391001 0.000000000 -0.004399195 7 1 0.000280772 -0.000000000 -0.000143329 8 17 0.002747422 0.000000000 -0.001586225 9 1 0.000264513 -0.000000000 -0.000171491 10 1 0.000098377 0.000000000 0.000823980 11 1 -0.000358036 -0.000000000 0.000206712 12 1 -0.000664399 0.000000000 -0.000497186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399195 RMS 0.001398227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003912616 RMS 0.001228236 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.64D-03 DEPred=-5.22D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7105D-01 Trust test= 8.89D-01 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.21930 Eigenvalues --- 0.22000 0.23322 0.25000 0.29595 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34875 0.38291 Eigenvalues --- 0.38432 0.41744 0.41790 0.41790 0.48513 RFO step: Lambda=-4.90578140D-05 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.09988. Iteration 1 RMS(Cart)= 0.00372086 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00301 0.00594 -0.00043 0.00552 2.63795 R2 2.63011 0.00391 0.00617 0.00129 0.00746 2.63757 R3 2.05102 0.00082 0.00088 0.00110 0.00198 2.05300 R4 2.63244 0.00301 0.00594 -0.00043 0.00552 2.63795 R5 2.05174 0.00041 0.00080 0.00012 0.00093 2.05267 R6 2.63011 0.00391 0.00617 0.00129 0.00746 2.63757 R7 2.05102 0.00082 0.00088 0.00110 0.00198 2.05300 R8 2.62968 0.00308 0.00622 -0.00052 0.00570 2.63538 R9 2.05016 0.00015 0.00096 -0.00076 0.00020 2.05036 R10 2.62968 0.00308 0.00622 -0.00052 0.00570 2.63538 R11 3.31336 0.00317 0.00125 0.00816 0.00941 3.32277 R12 2.05016 0.00015 0.00096 -0.00076 0.00020 2.05036 A1 2.10086 0.00034 -0.00065 0.00220 0.00155 2.10241 A2 2.09792 -0.00007 -0.00035 0.00035 -0.00001 2.09792 A3 2.08441 -0.00027 0.00100 -0.00254 -0.00154 2.08286 A4 2.09091 -0.00023 0.00035 -0.00145 -0.00109 2.08981 A5 2.09614 0.00011 -0.00017 0.00072 0.00055 2.09669 A6 2.09614 0.00011 -0.00017 0.00072 0.00055 2.09669 A7 2.10086 0.00034 -0.00065 0.00220 0.00155 2.10241 A8 2.09792 -0.00007 -0.00035 0.00035 -0.00001 2.09792 A9 2.08441 -0.00027 0.00100 -0.00254 -0.00154 2.08286 A10 2.08010 -0.00052 0.00143 -0.00380 -0.00238 2.07772 A11 2.10749 0.00055 -0.00131 0.00431 0.00300 2.11049 A12 2.09560 -0.00003 -0.00012 -0.00050 -0.00062 2.09497 A13 2.11356 0.00059 -0.00191 0.00466 0.00274 2.11630 A14 2.08481 -0.00030 0.00096 -0.00233 -0.00137 2.08345 A15 2.08481 -0.00030 0.00096 -0.00233 -0.00137 2.08345 A16 2.08010 -0.00052 0.00143 -0.00380 -0.00238 2.07772 A17 2.10749 0.00055 -0.00131 0.00431 0.00300 2.11049 A18 2.09560 -0.00003 -0.00012 -0.00050 -0.00062 2.09497 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 Item Value Threshold Converged? Maximum Force 0.003913 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.010575 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-8.928694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025795 -0.000000 0.015513 2 6 0 0.022597 -0.000000 1.411454 3 6 0 1.233117 -0.000000 2.106654 4 6 0 2.445839 -0.000000 1.415709 5 6 0 2.430569 0.000000 0.021210 6 6 0 1.230533 -0.000000 -0.689263 7 1 0 1.241787 0.000000 -1.774210 8 17 0 3.953332 0.000000 -0.857958 9 1 0 3.391058 0.000000 1.948436 10 1 0 1.239432 -0.000000 3.193036 11 1 0 -0.918102 -0.000000 1.954567 12 1 0 -0.911881 -0.000000 -0.533148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395945 0.000000 3 C 2.414642 1.395945 0.000000 4 C 2.795919 2.423246 1.395744 0.000000 5 C 2.404780 2.780487 2.404780 1.394582 0.000000 6 C 1.395744 2.423246 2.795919 2.430613 1.394582 7 H 2.163734 3.410994 3.880874 3.409593 2.153308 8 Cl 4.023493 4.538823 4.023493 2.728020 1.758336 9 H 3.880874 3.410994 2.163734 1.085005 2.153308 10 H 3.401407 2.157481 1.086400 2.148094 3.388109 11 H 2.156588 1.086226 2.156588 3.406827 3.866712 12 H 1.086400 2.157481 3.401407 3.882310 3.388109 6 7 8 9 10 6 C 0.000000 7 H 1.085005 0.000000 8 Cl 2.728020 2.862166 0.000000 9 H 3.409593 4.298541 2.862166 0.000000 10 H 3.882310 4.967247 4.876044 2.485663 0.000000 11 H 3.406827 4.309164 5.625048 4.309164 2.487722 12 H 2.148094 2.485663 4.876044 4.967247 4.302626 11 12 11 H 0.000000 12 H 2.487722 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207321 -1.574199 2 6 0 0.000000 0.000000 -2.274940 3 6 0 -0.000000 -1.207321 -1.574199 4 6 0 -0.000000 -1.215306 -0.178478 5 6 0 -0.000000 0.000000 0.505547 6 6 0 0.000000 1.215306 -0.178478 7 1 0 0.000000 2.149271 0.373742 8 17 0 -0.000000 0.000000 2.263883 9 1 0 -0.000000 -2.149271 0.373742 10 1 0 0.000000 -2.151313 -2.111921 11 1 0 0.000000 0.000000 -3.361166 12 1 0 0.000000 2.151313 -2.111921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6739528 1.5570756 1.2217866 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5784671715 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 119 RedAO= T EigKep= 5.01D-04 NBF= 54 11 18 36 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 18 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/410756/Gau-31886.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32368690. 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) = -691.844962702 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0054 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 0.000035230 -0.000000000 0.000198066 2 6 -0.000015951 0.000000000 0.000009209 3 6 -0.000153915 -0.000000000 -0.000129543 4 6 0.000553772 0.000000000 0.000114158 5 6 -0.001437867 -0.000000000 0.000830153 6 6 0.000178022 0.000000000 -0.000536659 7 1 0.000042290 -0.000000000 0.000060741 8 17 0.000842940 0.000000000 -0.000486672 9 1 -0.000031458 -0.000000000 -0.000066995 10 1 0.000026198 0.000000000 0.000088178 11 1 0.000024004 -0.000000000 -0.000013859 12 1 -0.000063265 0.000000000 -0.000066778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437867 RMS 0.000351715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973344 RMS 0.000164613 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.24D-05 DEPred=-8.93D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 7.9221D-01 5.9027D-02 Trust test= 1.04D+00 RLast= 1.97D-02 DXMaxT set to 4.71D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.20753 Eigenvalues --- 0.22000 0.22390 0.25000 0.27535 0.34744 Eigenvalues --- 0.34813 0.34813 0.34813 0.34887 0.38306 Eigenvalues --- 0.38423 0.41707 0.41790 0.41790 0.54595 RFO step: Lambda=-5.15391127D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.09453. Iteration 1 RMS(Cart)= 0.00055660 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 4.23D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63795 0.00006 0.00052 -0.00030 0.00022 2.63817 R2 2.63757 0.00009 0.00071 -0.00035 0.00036 2.63793 R3 2.05300 0.00009 0.00019 0.00015 0.00034 2.05333 R4 2.63795 0.00006 0.00052 -0.00030 0.00022 2.63817 R5 2.05267 -0.00003 0.00009 -0.00016 -0.00007 2.05259 R6 2.63757 0.00009 0.00071 -0.00035 0.00036 2.63793 R7 2.05300 0.00009 0.00019 0.00015 0.00034 2.05333 R8 2.63538 -0.00006 0.00054 -0.00063 -0.00010 2.63528 R9 2.05036 -0.00006 0.00002 -0.00023 -0.00021 2.05015 R10 2.63538 -0.00006 0.00054 -0.00063 -0.00010 2.63528 R11 3.32277 0.00097 0.00089 0.00311 0.00400 3.32677 R12 2.05036 -0.00006 0.00002 -0.00023 -0.00021 2.05015 A1 2.10241 0.00001 0.00015 0.00003 0.00018 2.10258 A2 2.09792 0.00002 -0.00000 0.00016 0.00016 2.09807 A3 2.08286 -0.00003 -0.00015 -0.00019 -0.00033 2.08253 A4 2.08981 0.00007 -0.00010 0.00041 0.00030 2.09011 A5 2.09669 -0.00003 0.00005 -0.00020 -0.00015 2.09654 A6 2.09669 -0.00003 0.00005 -0.00020 -0.00015 2.09654 A7 2.10241 0.00001 0.00015 0.00003 0.00018 2.10258 A8 2.09792 0.00002 -0.00000 0.00016 0.00016 2.09807 A9 2.08286 -0.00003 -0.00015 -0.00019 -0.00033 2.08253 A10 2.07772 -0.00025 -0.00022 -0.00114 -0.00136 2.07636 A11 2.11049 0.00017 0.00028 0.00081 0.00109 2.11158 A12 2.09497 0.00008 -0.00006 0.00033 0.00027 2.09524 A13 2.11630 0.00041 0.00026 0.00181 0.00207 2.11836 A14 2.08345 -0.00021 -0.00013 -0.00090 -0.00103 2.08241 A15 2.08345 -0.00021 -0.00013 -0.00090 -0.00103 2.08241 A16 2.07772 -0.00025 -0.00022 -0.00114 -0.00136 2.07636 A17 2.11049 0.00017 0.00028 0.00081 0.00109 2.11158 A18 2.09497 0.00008 -0.00006 0.00033 0.00027 2.09524 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 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.002080 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-3.247622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025541 -0.000000 0.015422 2 6 0 0.022553 -0.000000 1.411479 3 6 0 1.233068 0.000000 2.106920 4 6 0 2.446180 0.000000 1.416278 5 6 0 2.429468 0.000000 0.021846 6 6 0 1.230211 -0.000000 -0.689843 7 1 0 1.242291 -0.000000 -1.774668 8 17 0 3.954065 0.000000 -0.858380 9 1 0 3.391706 0.000000 1.948229 10 1 0 1.239390 -0.000000 3.193479 11 1 0 -0.918112 -0.000000 1.954572 12 1 0 -0.912286 -0.000000 -0.533333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396060 0.000000 3 C 2.415053 1.396060 0.000000 4 C 2.796764 2.423632 1.395933 0.000000 5 C 2.403936 2.779266 2.403936 1.394532 0.000000 6 C 1.395933 2.423632 2.796764 2.431939 1.394532 7 H 2.164464 3.411641 3.881599 3.410497 2.153336 8 Cl 4.024529 4.539719 4.024529 2.729063 1.760453 9 H 3.881599 3.411641 2.164464 1.084892 2.153336 10 H 3.401981 2.157827 1.086578 2.148206 3.387557 11 H 2.156567 1.086186 2.156567 3.407085 3.865453 12 H 1.086578 2.157827 3.401981 3.883333 3.387557 6 7 8 9 10 6 C 0.000000 7 H 1.084892 0.000000 8 Cl 2.729063 2.862395 0.000000 9 H 3.410497 4.298832 2.862395 0.000000 10 H 3.883333 4.968148 4.877194 2.486586 0.000000 11 H 3.407085 4.309823 5.625905 4.309823 2.487912 12 H 2.148206 2.486586 4.877194 4.968148 4.303352 11 12 11 H 0.000000 12 H 2.487912 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207527 -1.574465 2 6 0 -0.000000 0.000000 -2.275082 3 6 0 -0.000000 -1.207527 -1.574465 4 6 0 -0.000000 -1.215970 -0.178558 5 6 0 0.000000 0.000000 0.504185 6 6 0 0.000000 1.215970 -0.178558 7 1 0 0.000000 2.149416 0.374316 8 17 0 0.000000 0.000000 2.264637 9 1 0 -0.000000 -2.149416 0.374316 10 1 0 -0.000000 -2.151676 -2.112269 11 1 0 -0.000000 0.000000 -3.361268 12 1 0 0.000000 2.151676 -2.112269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6704510 1.5564233 1.2212226 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5033099033 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 119 RedAO= T EigKep= 5.01D-04 NBF= 54 11 18 36 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 18 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/410756/Gau-31886.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32368690. 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) = -691.844966714 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0054 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 -0.000001019 -0.000000000 0.000044671 2 6 0.000085759 0.000000000 -0.000049513 3 6 -0.000039195 -0.000000000 -0.000021453 4 6 0.000105333 0.000000000 -0.000098596 5 6 -0.000473037 -0.000000000 0.000273108 6 6 0.000138053 0.000000000 -0.000041923 7 1 0.000002115 -0.000000000 0.000023782 8 17 0.000202860 0.000000000 -0.000117121 9 1 -0.000019538 -0.000000000 -0.000013723 10 1 -0.000019731 0.000000000 -0.000026606 11 1 0.000005224 -0.000000000 -0.000003016 12 1 0.000013176 0.000000000 0.000030391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473037 RMS 0.000106982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234242 RMS 0.000051588 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.01D-06 DEPred=-3.25D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-03 DXNew= 7.9221D-01 1.6381D-02 Trust test= 1.24D+00 RLast= 5.46D-03 DXMaxT set to 4.71D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15097 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16978 Eigenvalues --- 0.22000 0.22069 0.25000 0.26435 0.34778 Eigenvalues --- 0.34813 0.34813 0.34835 0.34988 0.38310 Eigenvalues --- 0.38335 0.41790 0.41790 0.41838 0.54273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.84486372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32823 -0.32823 Iteration 1 RMS(Cart)= 0.00019960 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 -0.00007 0.00007 -0.00021 -0.00014 2.63803 R2 2.63793 -0.00003 0.00012 -0.00007 0.00004 2.63797 R3 2.05333 -0.00003 0.00011 -0.00016 -0.00005 2.05328 R4 2.63817 -0.00007 0.00007 -0.00021 -0.00014 2.63803 R5 2.05259 -0.00001 -0.00002 0.00001 -0.00001 2.05258 R6 2.63793 -0.00003 0.00012 -0.00007 0.00004 2.63797 R7 2.05333 -0.00003 0.00011 -0.00016 -0.00005 2.05328 R8 2.63528 -0.00014 -0.00003 -0.00033 -0.00036 2.63492 R9 2.05015 -0.00002 -0.00007 -0.00003 -0.00010 2.05005 R10 2.63528 -0.00014 -0.00003 -0.00033 -0.00036 2.63492 R11 3.32677 0.00023 0.00131 0.00005 0.00136 3.32813 R12 2.05015 -0.00002 -0.00007 -0.00003 -0.00010 2.05005 A1 2.10258 -0.00002 0.00006 -0.00009 -0.00003 2.10256 A2 2.09807 -0.00001 0.00005 -0.00017 -0.00012 2.09796 A3 2.08253 0.00003 -0.00011 0.00025 0.00014 2.08267 A4 2.09011 0.00003 0.00010 0.00009 0.00019 2.09030 A5 2.09654 -0.00002 -0.00005 -0.00005 -0.00009 2.09644 A6 2.09654 -0.00002 -0.00005 -0.00005 -0.00009 2.09644 A7 2.10258 -0.00002 0.00006 -0.00009 -0.00003 2.10256 A8 2.09807 -0.00001 0.00005 -0.00017 -0.00012 2.09796 A9 2.08253 0.00003 -0.00011 0.00025 0.00014 2.08267 A10 2.07636 -0.00006 -0.00045 -0.00000 -0.00045 2.07591 A11 2.11158 0.00003 0.00036 -0.00005 0.00030 2.11188 A12 2.09524 0.00003 0.00009 0.00006 0.00015 2.09539 A13 2.11836 0.00012 0.00068 0.00009 0.00077 2.11913 A14 2.08241 -0.00006 -0.00034 -0.00004 -0.00038 2.08203 A15 2.08241 -0.00006 -0.00034 -0.00004 -0.00038 2.08203 A16 2.07636 -0.00006 -0.00045 -0.00000 -0.00045 2.07591 A17 2.11158 0.00003 0.00036 -0.00005 0.00030 2.11188 A18 2.09524 0.00003 0.00009 0.00006 0.00015 2.09539 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 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-3.422452D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3961 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3945 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3945 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.7605 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4692 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2108 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.32 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7547 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1226 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1226 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4692 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2108 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.32 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9668 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 120.9845 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0487 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3733 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.3133 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.3133 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 118.9668 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 120.9845 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025541 -0.000000 0.015422 2 6 0 0.022553 -0.000000 1.411479 3 6 0 1.233068 0.000000 2.106920 4 6 0 2.446180 0.000000 1.416278 5 6 0 2.429468 0.000000 0.021846 6 6 0 1.230211 -0.000000 -0.689843 7 1 0 1.242291 -0.000000 -1.774668 8 17 0 3.954065 0.000000 -0.858380 9 1 0 3.391706 0.000000 1.948229 10 1 0 1.239390 0.000000 3.193479 11 1 0 -0.918112 -0.000000 1.954572 12 1 0 -0.912286 -0.000000 -0.533333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396060 0.000000 3 C 2.415053 1.396060 0.000000 4 C 2.796764 2.423632 1.395933 0.000000 5 C 2.403936 2.779266 2.403936 1.394532 0.000000 6 C 1.395933 2.423632 2.796764 2.431939 1.394532 7 H 2.164464 3.411641 3.881599 3.410497 2.153336 8 Cl 4.024529 4.539719 4.024529 2.729063 1.760453 9 H 3.881599 3.411641 2.164464 1.084892 2.153336 10 H 3.401981 2.157827 1.086578 2.148206 3.387557 11 H 2.156567 1.086186 2.156567 3.407085 3.865453 12 H 1.086578 2.157827 3.401981 3.883333 3.387557 6 7 8 9 10 6 C 0.000000 7 H 1.084892 0.000000 8 Cl 2.729063 2.862395 0.000000 9 H 3.410497 4.298832 2.862395 0.000000 10 H 3.883333 4.968148 4.877194 2.486586 0.000000 11 H 3.407085 4.309823 5.625905 4.309823 2.487912 12 H 2.148206 2.486586 4.877194 4.968148 4.303352 11 12 11 H 0.000000 12 H 2.487912 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.207527 -1.574465 2 6 0 0.000000 0.000000 -2.275082 3 6 0 -0.000000 -1.207527 -1.574465 4 6 0 0.000000 -1.215970 -0.178558 5 6 0 -0.000000 0.000000 0.504185 6 6 0 0.000000 1.215970 -0.178558 7 1 0 -0.000000 2.149416 0.374316 8 17 0 -0.000000 0.000000 2.264637 9 1 0 -0.000000 -2.149416 0.374316 10 1 0 0.000000 -2.151676 -2.112269 11 1 0 0.000000 0.000000 -3.361268 12 1 0 0.000000 2.151676 -2.112269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6704510 1.5564233 1.2212226 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54678 -10.25367 -10.20474 -10.20474 -10.20353 Alpha occ. eigenvalues -- -10.20348 -10.20009 -9.46312 -7.22704 -7.21741 Alpha occ. eigenvalues -- -7.21710 -0.88902 -0.83481 -0.75881 -0.73418 Alpha occ. eigenvalues -- -0.61996 -0.60134 -0.52635 -0.47035 -0.46612 Alpha occ. eigenvalues -- -0.43489 -0.43141 -0.39373 -0.36377 -0.36284 Alpha occ. eigenvalues -- -0.33191 -0.31122 -0.26279 -0.24637 Alpha virt. eigenvalues -- -0.01252 -0.01171 0.02958 0.10430 0.13467 Alpha virt. eigenvalues -- 0.14613 0.15648 0.17604 0.17879 0.26320 Alpha virt. eigenvalues -- 0.28762 0.29314 0.29409 0.40083 0.41731 Alpha virt. eigenvalues -- 0.41897 0.44600 0.47775 0.52029 0.52612 Alpha virt. eigenvalues -- 0.55361 0.58130 0.58215 0.58727 0.59655 Alpha virt. eigenvalues -- 0.60187 0.60298 0.61108 0.65078 0.65187 Alpha virt. eigenvalues -- 0.72606 0.75485 0.81646 0.82819 0.83382 Alpha virt. eigenvalues -- 0.85235 0.85868 0.87513 0.91714 0.91881 Alpha virt. eigenvalues -- 0.92099 0.94788 0.95115 1.02770 1.07049 Alpha virt. eigenvalues -- 1.10268 1.11035 1.14463 1.21312 1.24087 Alpha virt. eigenvalues -- 1.34342 1.40164 1.42093 1.42419 1.46208 Alpha virt. eigenvalues -- 1.47788 1.49804 1.55645 1.75321 1.78554 Alpha virt. eigenvalues -- 1.84130 1.86995 1.95763 1.96555 2.05271 Alpha virt. eigenvalues -- 2.06700 2.13344 2.13375 2.13570 2.14794 Alpha virt. eigenvalues -- 2.28878 2.29002 2.30662 2.51414 2.55571 Alpha virt. eigenvalues -- 2.63769 2.65435 2.69564 2.71652 2.72433 Alpha virt. eigenvalues -- 2.76233 3.00480 3.36855 4.05109 4.08793 Alpha virt. eigenvalues -- 4.10172 4.25199 4.31404 4.35515 4.64945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848034 0.549362 -0.029084 -0.038221 -0.026466 0.533198 2 C 0.549362 4.847041 0.549362 -0.034411 -0.037979 -0.034411 3 C -0.029084 0.549362 4.848034 0.533198 -0.026466 -0.038221 4 C -0.038221 -0.034411 0.533198 4.915130 0.533884 -0.042979 5 C -0.026466 -0.037979 -0.026466 0.533884 4.927939 0.533884 6 C 0.533198 -0.034411 -0.038221 -0.042979 0.533884 4.915130 7 H -0.038263 0.004433 0.000443 0.004465 -0.042900 0.361357 8 Cl 0.004363 0.000502 0.004363 -0.067123 0.235604 -0.067123 9 H 0.000443 0.004433 -0.038263 0.361357 -0.042900 0.004465 10 H 0.004539 -0.041404 0.361140 -0.042502 0.004681 0.000648 11 H -0.042409 0.360671 -0.042409 0.004824 0.000582 0.004824 12 H 0.361140 -0.041404 0.004539 0.000648 0.004681 -0.042502 7 8 9 10 11 12 1 C -0.038263 0.004363 0.000443 0.004539 -0.042409 0.361140 2 C 0.004433 0.000502 0.004433 -0.041404 0.360671 -0.041404 3 C 0.000443 0.004363 -0.038263 0.361140 -0.042409 0.004539 4 C 0.004465 -0.067123 0.361357 -0.042502 0.004824 0.000648 5 C -0.042900 0.235604 -0.042900 0.004681 0.000582 0.004681 6 C 0.361357 -0.067123 0.004465 0.000648 0.004824 -0.042502 7 H 0.562260 -0.000659 -0.000167 0.000014 -0.000158 -0.005844 8 Cl -0.000659 16.919191 -0.000659 -0.000162 0.000011 -0.000162 9 H -0.000167 -0.000659 0.562260 -0.005844 -0.000158 0.000014 10 H 0.000014 -0.000162 -0.005844 0.583842 -0.005456 -0.000191 11 H -0.000158 0.000011 -0.000158 -0.005456 0.587867 -0.005456 12 H -0.005844 -0.000162 0.000014 -0.000191 -0.005456 0.583842 Mulliken charges: 1 1 C -0.126636 2 C -0.126195 3 C -0.126636 4 C -0.128269 5 C -0.064545 6 C -0.128269 7 H 0.155020 8 Cl -0.028146 9 H 0.155020 10 H 0.140694 11 H 0.137268 12 H 0.140694 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014058 2 C 0.011073 3 C 0.014058 4 C 0.026751 5 C -0.064545 6 C 0.026751 8 Cl -0.028146 Electronic spatial extent (au): = 902.6448 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.9272 Tot= 1.9272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1827 YY= -41.7099 ZZ= -45.6124 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3477 YY= 4.1251 ZZ= 0.2226 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -5.4482 XYY= -0.0000 XXY= 0.0000 XXZ= 5.8969 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.1130 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.7456 YYYY= -273.2837 ZZZZ= -783.5813 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -64.1952 XXZZ= -158.1363 YYZZ= -179.8844 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.145033099033D+02 E-N=-2.258688499379D+03 KE= 6.881288760322D+02 Symmetry A1 KE= 5.123250600668D+02 Symmetry A2 KE= 2.247313300331D+00 Symmetry B1 KE= 4.992652444101D+01 Symmetry B2 KE= 1.236299782240D+02 B after Tr= 0.021948 0.000000 -0.012672 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 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 Cl,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39606001 B2=1.39606001 B3=1.39593314 B4=1.39453193 B5=1.39593314 B6=1.08489228 B7=1.76045283 B8=1.08489228 B9=1.08657781 B10=1.08618611 B11=1.08657781 A1=119.75472098 A2=120.46918251 A3=118.96679408 A4=120.46918251 A5=120.98451148 A6=119.31333708 A7=120.04869444 A8=119.32004515 A9=120.12263951 A10=120.21077234 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H5Cl1\BESSELMAN\18-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H5Cl chlorobenzen e\\0,1\C,0.0255409631,0.,0.0154223482\C,0.0225527502,0.,1.4114791636\C ,1.2330675239,0.,2.106919703\C,2.4461804671,0.,1.4162777479\C,2.429468 059,0.,0.0218459621\C,1.2302109127,0.,-0.6898433007\H,1.2422905596,0., -1.7746683329\Cl,3.9540649293,0.,-0.8583804513\H,3.3917063271,0.,1.948 2289829\H,1.2393904308,0.,3.1934791127\H,-0.9181120151,0.,1.9545722191 \H,-0.9122856349,0.,-0.5333331546\\Version=ES64L-G16RevC.01\State=1-A1 \HF=-691.8449667\RMSD=4.623e-09\RMSF=1.070e-04\Dipole=-0.6566491,0.,0. 3791166\Quadrupole=0.890836,-3.2323882,2.3415522,0.,1.2563572,0.\PG=C0 2V [C2(H1C1C1Cl1),SGV(C4H4)]\\@ The archive entry for this job was punched. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 1 minutes 17.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 17.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 18 04:24:41 2019. 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-13362/410756/Gau-31886.chk" -------------------- C6H5Cl chlorobenzene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0255409631,0.,0.0154223482 C,0,0.0225527502,0.,1.4114791636 C,0,1.2330675239,0.,2.106919703 C,0,2.4461804671,0.,1.4162777479 C,0,2.429468059,0.,0.0218459621 C,0,1.2302109127,0.,-0.6898433007 H,0,1.2422905596,0.,-1.7746683329 Cl,0,3.9540649293,0.,-0.8583804513 H,0,3.3917063271,0.,1.9482289829 H,0,1.2393904308,0.,3.1934791127 H,0,-0.9181120151,0.,1.9545722191 H,0,-0.9122856349,0.,-0.5333331546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3959 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3945 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3945 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.7605 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4692 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.2108 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.32 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7547 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.1226 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1226 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4692 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2108 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.32 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9668 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.9845 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.0487 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.3733 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.3133 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.3133 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9668 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.9845 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 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 ! -------------------------------------------------------------------------------- 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 0.025541 -0.000000 0.015422 2 6 0 0.022553 -0.000000 1.411479 3 6 0 1.233068 0.000000 2.106920 4 6 0 2.446180 0.000000 1.416278 5 6 0 2.429468 0.000000 0.021846 6 6 0 1.230211 -0.000000 -0.689843 7 1 0 1.242291 -0.000000 -1.774668 8 17 0 3.954065 0.000000 -0.858380 9 1 0 3.391706 0.000000 1.948229 10 1 0 1.239390 0.000000 3.193479 11 1 0 -0.918112 -0.000000 1.954572 12 1 0 -0.912286 -0.000000 -0.533333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396060 0.000000 3 C 2.415053 1.396060 0.000000 4 C 2.796764 2.423632 1.395933 0.000000 5 C 2.403936 2.779266 2.403936 1.394532 0.000000 6 C 1.395933 2.423632 2.796764 2.431939 1.394532 7 H 2.164464 3.411641 3.881599 3.410497 2.153336 8 Cl 4.024529 4.539719 4.024529 2.729063 1.760453 9 H 3.881599 3.411641 2.164464 1.084892 2.153336 10 H 3.401981 2.157827 1.086578 2.148206 3.387557 11 H 2.156567 1.086186 2.156567 3.407085 3.865453 12 H 1.086578 2.157827 3.401981 3.883333 3.387557 6 7 8 9 10 6 C 0.000000 7 H 1.084892 0.000000 8 Cl 2.729063 2.862395 0.000000 9 H 3.410497 4.298832 2.862395 0.000000 10 H 3.883333 4.968148 4.877194 2.486586 0.000000 11 H 3.407085 4.309823 5.625905 4.309823 2.487912 12 H 2.148206 2.486586 4.877194 4.968148 4.303352 11 12 11 H 0.000000 12 H 2.487912 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207527 -1.574465 2 6 0 -0.000000 -0.000000 -2.275082 3 6 0 -0.000000 -1.207527 -1.574465 4 6 0 -0.000000 -1.215970 -0.178558 5 6 0 0.000000 0.000000 0.504185 6 6 0 0.000000 1.215970 -0.178558 7 1 0 0.000000 2.149416 0.374316 8 17 0 0.000000 0.000000 2.264637 9 1 0 -0.000000 -2.149416 0.374316 10 1 0 -0.000000 -2.151676 -2.112269 11 1 0 -0.000000 -0.000000 -3.361268 12 1 0 0.000000 2.151676 -2.112269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6704510 1.5564233 1.2212226 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5033099033 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 119 RedAO= T EigKep= 5.01D-04 NBF= 54 11 18 36 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 18 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/410756/Gau-31886.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32368690. 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) = -691.844966714 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=32373823. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.67D-15 3.70D-09 XBig12= 1.15D+02 6.93D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.67D-15 3.70D-09 XBig12= 1.73D+01 1.13D+00. 27 vectors produced by pass 2 Test12= 9.67D-15 3.70D-09 XBig12= 2.60D-01 1.05D-01. 27 vectors produced by pass 3 Test12= 9.67D-15 3.70D-09 XBig12= 2.08D-03 1.26D-02. 27 vectors produced by pass 4 Test12= 9.67D-15 3.70D-09 XBig12= 5.05D-06 7.43D-04. 26 vectors produced by pass 5 Test12= 9.67D-15 3.70D-09 XBig12= 5.81D-09 1.29D-05. 7 vectors produced by pass 6 Test12= 9.67D-15 3.70D-09 XBig12= 5.44D-12 3.15D-07. 2 vectors produced by pass 7 Test12= 9.67D-15 3.70D-09 XBig12= 5.29D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 65.96 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54678 -10.25367 -10.20474 -10.20474 -10.20353 Alpha occ. eigenvalues -- -10.20348 -10.20009 -9.46312 -7.22704 -7.21741 Alpha occ. eigenvalues -- -7.21710 -0.88902 -0.83481 -0.75881 -0.73418 Alpha occ. eigenvalues -- -0.61996 -0.60134 -0.52635 -0.47035 -0.46612 Alpha occ. eigenvalues -- -0.43489 -0.43141 -0.39373 -0.36377 -0.36284 Alpha occ. eigenvalues -- -0.33191 -0.31122 -0.26279 -0.24637 Alpha virt. eigenvalues -- -0.01252 -0.01171 0.02958 0.10430 0.13467 Alpha virt. eigenvalues -- 0.14613 0.15648 0.17604 0.17879 0.26320 Alpha virt. eigenvalues -- 0.28762 0.29314 0.29409 0.40083 0.41731 Alpha virt. eigenvalues -- 0.41897 0.44600 0.47775 0.52029 0.52612 Alpha virt. eigenvalues -- 0.55361 0.58130 0.58215 0.58727 0.59655 Alpha virt. eigenvalues -- 0.60187 0.60298 0.61108 0.65078 0.65187 Alpha virt. eigenvalues -- 0.72606 0.75485 0.81646 0.82819 0.83382 Alpha virt. eigenvalues -- 0.85235 0.85868 0.87513 0.91714 0.91881 Alpha virt. eigenvalues -- 0.92099 0.94788 0.95115 1.02770 1.07049 Alpha virt. eigenvalues -- 1.10268 1.11035 1.14463 1.21312 1.24087 Alpha virt. eigenvalues -- 1.34342 1.40164 1.42093 1.42419 1.46208 Alpha virt. eigenvalues -- 1.47788 1.49804 1.55645 1.75321 1.78554 Alpha virt. eigenvalues -- 1.84130 1.86995 1.95763 1.96555 2.05271 Alpha virt. eigenvalues -- 2.06700 2.13344 2.13375 2.13570 2.14794 Alpha virt. eigenvalues -- 2.28878 2.29002 2.30662 2.51414 2.55571 Alpha virt. eigenvalues -- 2.63769 2.65435 2.69564 2.71652 2.72433 Alpha virt. eigenvalues -- 2.76233 3.00480 3.36855 4.05109 4.08793 Alpha virt. eigenvalues -- 4.10172 4.25199 4.31404 4.35515 4.64945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848034 0.549362 -0.029084 -0.038221 -0.026466 0.533198 2 C 0.549362 4.847042 0.549362 -0.034411 -0.037979 -0.034411 3 C -0.029084 0.549362 4.848034 0.533198 -0.026466 -0.038221 4 C -0.038221 -0.034411 0.533198 4.915130 0.533884 -0.042979 5 C -0.026466 -0.037979 -0.026466 0.533884 4.927939 0.533884 6 C 0.533198 -0.034411 -0.038221 -0.042979 0.533884 4.915130 7 H -0.038263 0.004433 0.000443 0.004465 -0.042900 0.361357 8 Cl 0.004363 0.000502 0.004363 -0.067123 0.235604 -0.067123 9 H 0.000443 0.004433 -0.038263 0.361357 -0.042900 0.004465 10 H 0.004539 -0.041404 0.361140 -0.042502 0.004681 0.000648 11 H -0.042409 0.360671 -0.042409 0.004824 0.000582 0.004824 12 H 0.361140 -0.041404 0.004539 0.000648 0.004681 -0.042502 7 8 9 10 11 12 1 C -0.038263 0.004363 0.000443 0.004539 -0.042409 0.361140 2 C 0.004433 0.000502 0.004433 -0.041404 0.360671 -0.041404 3 C 0.000443 0.004363 -0.038263 0.361140 -0.042409 0.004539 4 C 0.004465 -0.067123 0.361357 -0.042502 0.004824 0.000648 5 C -0.042900 0.235604 -0.042900 0.004681 0.000582 0.004681 6 C 0.361357 -0.067123 0.004465 0.000648 0.004824 -0.042502 7 H 0.562260 -0.000659 -0.000167 0.000014 -0.000158 -0.005844 8 Cl -0.000659 16.919191 -0.000659 -0.000162 0.000011 -0.000162 9 H -0.000167 -0.000659 0.562260 -0.005844 -0.000158 0.000014 10 H 0.000014 -0.000162 -0.005844 0.583842 -0.005456 -0.000191 11 H -0.000158 0.000011 -0.000158 -0.005456 0.587866 -0.005456 12 H -0.005844 -0.000162 0.000014 -0.000191 -0.005456 0.583842 Mulliken charges: 1 1 C -0.126636 2 C -0.126195 3 C -0.126636 4 C -0.128269 5 C -0.064545 6 C -0.128269 7 H 0.155020 8 Cl -0.028145 9 H 0.155020 10 H 0.140694 11 H 0.137268 12 H 0.140694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014058 2 C 0.011072 3 C 0.014058 4 C 0.026751 5 C -0.064545 6 C 0.026751 8 Cl -0.028145 APT charges: 1 1 C 0.019742 2 C -0.042350 3 C 0.019742 4 C -0.115207 5 C 0.424992 6 C -0.115207 7 H 0.049903 8 Cl -0.351284 9 H 0.049903 10 H 0.018503 11 H 0.022760 12 H 0.018503 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038245 2 C -0.019590 3 C 0.038245 4 C -0.065304 5 C 0.424992 6 C -0.065304 8 Cl -0.351284 Electronic spatial extent (au): = 902.6448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.9272 Tot= 1.9272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1827 YY= -41.7099 ZZ= -45.6124 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3477 YY= 4.1251 ZZ= 0.2226 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -5.4482 XYY= -0.0000 XXY= 0.0000 XXZ= 5.8969 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.1131 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.7456 YYYY= -273.2837 ZZZZ= -783.5812 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -64.1952 XXZZ= -158.1363 YYZZ= -179.8844 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.145033099033D+02 E-N=-2.258688501093D+03 KE= 6.881288763816D+02 Symmetry A1 KE= 5.123250602366D+02 Symmetry A2 KE= 2.247313322043D+00 Symmetry B1 KE= 4.992652450341D+01 Symmetry B2 KE= 1.236299783195D+02 Exact polarizability: 25.728 -0.000 74.364 0.000 0.000 97.782 Approx polarizability: 38.480 0.000 125.776 -0.000 0.000 153.877 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 --- -3.0893 -1.0765 0.0038 0.0039 0.0041 6.9795 Low frequencies --- 189.6737 296.9879 415.5178 Diagonal vibrational polarizability: 3.7899903 0.3001368 4.4290999 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 B1 B2 A1 Frequencies -- 189.6736 296.9879 415.5178 Red. masses -- 5.1503 5.7621 11.6570 Frc consts -- 0.1092 0.2994 1.1858 IR Inten -- 0.0254 0.1987 4.7925 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.01 0.16 0.00 -0.09 -0.24 2 6 0.28 0.00 0.00 -0.00 0.11 -0.00 -0.00 0.00 -0.38 3 6 0.03 0.00 0.00 0.00 0.01 -0.16 -0.00 0.09 -0.24 4 6 -0.27 -0.00 0.00 0.00 -0.23 -0.13 0.00 0.10 -0.18 5 6 -0.27 -0.00 0.00 0.00 -0.29 -0.00 -0.00 -0.00 0.07 6 6 -0.27 -0.00 0.00 -0.00 -0.23 0.13 -0.00 -0.10 -0.18 7 1 -0.36 -0.00 -0.00 -0.00 -0.33 0.29 -0.00 0.01 -0.36 8 17 0.16 0.00 -0.00 -0.00 0.22 -0.00 0.00 0.00 0.44 9 1 -0.36 -0.00 0.00 -0.00 -0.33 -0.29 0.00 -0.01 -0.36 10 1 0.13 0.00 -0.00 -0.00 0.10 -0.31 -0.00 0.02 -0.13 11 1 0.62 0.00 0.00 -0.00 0.25 0.00 -0.00 -0.00 -0.38 12 1 0.13 0.00 0.00 -0.00 0.10 0.31 0.00 -0.02 -0.13 4 5 6 A2 B1 B2 Frequencies -- 418.8369 479.6122 627.7705 Red. masses -- 3.0252 3.3997 6.4521 Frc consts -- 0.3127 0.4608 1.4981 IR Inten -- 0.0000 5.0193 0.2245 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 -0.14 -0.00 -0.00 -0.00 -0.24 0.26 2 6 0.00 -0.00 0.00 0.22 0.00 -0.00 0.00 -0.14 0.00 3 6 -0.21 -0.00 0.00 -0.14 0.00 -0.00 -0.00 -0.24 -0.26 4 6 0.21 -0.00 0.00 -0.05 0.00 -0.00 0.00 0.20 -0.24 5 6 0.00 0.00 -0.00 0.35 0.00 0.00 -0.00 0.14 -0.00 6 6 -0.21 0.00 0.00 -0.05 -0.00 -0.00 0.00 0.20 0.24 7 1 -0.45 -0.00 0.00 -0.36 -0.00 -0.00 0.00 0.29 0.10 8 17 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.00 0.02 0.00 9 1 0.45 0.00 0.00 -0.36 -0.00 -0.00 0.00 0.29 -0.10 10 1 -0.45 -0.00 0.00 -0.45 0.00 -0.00 -0.00 -0.32 -0.12 11 1 0.00 -0.00 0.00 0.34 0.00 -0.00 0.00 0.29 0.00 12 1 0.45 0.00 0.00 -0.45 -0.00 -0.00 -0.00 -0.32 0.12 7 8 9 B1 A1 B1 Frequencies -- 698.4413 711.1455 756.0271 Red. masses -- 2.7775 6.8451 1.3825 Frc consts -- 0.7983 2.0396 0.4656 IR Inten -- 10.8389 26.4585 52.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 -0.26 0.08 -0.03 0.00 -0.00 2 6 -0.15 -0.00 0.00 -0.00 -0.00 -0.29 -0.09 -0.00 0.00 3 6 0.19 -0.00 -0.00 0.00 0.26 0.08 -0.03 -0.00 0.00 4 6 -0.14 -0.00 -0.00 -0.00 0.25 0.09 -0.07 -0.00 0.00 5 6 0.17 0.00 -0.00 0.00 0.00 0.31 0.12 -0.00 -0.00 6 6 -0.14 0.00 0.00 0.00 -0.25 0.09 -0.07 0.00 0.00 7 1 -0.52 0.00 -0.00 -0.00 -0.11 -0.15 0.25 0.00 0.00 8 17 0.00 -0.00 0.00 -0.00 0.00 -0.13 -0.01 0.00 -0.00 9 1 -0.52 -0.00 0.00 0.00 0.11 -0.15 0.25 0.00 -0.00 10 1 0.03 -0.00 -0.00 0.00 0.08 0.41 0.52 0.00 0.00 11 1 -0.54 0.00 0.00 -0.00 0.00 -0.29 0.54 -0.00 0.00 12 1 0.03 -0.00 -0.00 -0.00 -0.08 0.41 0.52 0.00 -0.00 10 11 12 A2 B1 A2 Frequencies -- 844.5086 914.5061 966.0943 Red. masses -- 1.2473 1.3407 1.3416 Frc consts -- 0.5241 0.6606 0.7378 IR Inten -- 0.0000 2.6618 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.00 -0.01 -0.00 0.00 0.09 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.07 0.00 0.00 -0.01 -0.00 -0.00 -0.09 0.00 0.00 4 6 0.08 -0.00 0.00 0.09 -0.00 0.00 0.08 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.08 0.00 0.00 0.09 0.00 -0.00 -0.08 0.00 0.00 7 1 0.54 0.00 0.00 -0.56 -0.00 -0.00 0.44 0.00 0.00 8 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.54 -0.00 0.00 -0.56 -0.00 0.00 -0.44 -0.00 0.00 10 1 -0.45 0.00 0.00 0.07 -0.00 -0.00 0.54 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.59 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.45 -0.00 0.00 0.07 -0.00 0.00 -0.54 -0.00 0.00 13 14 15 B1 A1 A1 Frequencies -- 994.9279 1015.3554 1049.8080 Red. masses -- 1.2536 6.5101 2.9997 Frc consts -- 0.7311 3.9543 1.9478 IR Inten -- 0.1846 8.0688 15.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 0.00 0.00 0.11 -0.06 -0.00 0.24 -0.06 2 6 -0.09 0.00 -0.00 -0.00 0.00 0.38 0.00 -0.00 -0.18 3 6 0.08 0.00 0.00 -0.00 -0.11 -0.06 0.00 -0.24 -0.06 4 6 -0.03 -0.00 0.00 0.00 0.34 -0.19 -0.00 0.03 0.07 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 0.00 -0.00 0.13 6 6 -0.03 0.00 0.00 -0.00 -0.34 -0.19 0.00 -0.03 0.07 7 1 0.26 0.00 0.00 0.00 -0.35 -0.19 -0.00 -0.18 0.35 8 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 1 0.26 -0.00 0.00 -0.00 0.35 -0.19 0.00 0.18 0.35 10 1 -0.51 0.00 0.00 0.00 -0.10 -0.05 -0.00 -0.42 0.23 11 1 0.57 0.00 -0.00 0.00 -0.00 0.39 -0.00 -0.00 -0.20 12 1 -0.51 -0.00 0.00 -0.00 0.10 -0.05 0.00 0.42 0.23 16 17 18 B2 A1 B2 Frequencies -- 1106.0823 1108.0492 1192.8975 Red. masses -- 1.5568 2.6566 1.1006 Frc consts -- 1.1222 1.9218 0.9227 IR Inten -- 3.3511 42.2581 0.0783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.06 0.00 0.03 -0.08 0.00 -0.02 -0.04 2 6 0.00 0.09 -0.00 -0.00 -0.00 0.04 -0.00 0.07 -0.00 3 6 -0.00 -0.06 -0.06 0.00 -0.03 -0.08 0.00 -0.02 0.04 4 6 -0.00 -0.05 0.10 -0.00 -0.10 0.01 0.00 -0.01 -0.00 5 6 0.00 0.05 0.00 -0.00 -0.00 0.33 -0.00 0.00 0.00 6 6 -0.00 -0.05 -0.10 0.00 0.10 0.01 -0.00 -0.01 0.00 7 1 0.00 0.16 -0.47 -0.00 0.35 -0.37 -0.00 -0.10 0.15 8 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 9 1 0.00 0.16 0.47 0.00 -0.35 -0.37 -0.00 -0.10 -0.15 10 1 0.00 0.06 -0.28 -0.00 0.14 -0.39 -0.00 -0.24 0.41 11 1 -0.00 0.55 -0.00 0.00 -0.00 0.04 0.00 0.68 -0.00 12 1 0.00 0.06 0.28 -0.00 -0.14 -0.39 -0.00 -0.24 -0.41 19 20 21 A1 B2 B2 Frequencies -- 1207.7468 1334.2556 1356.1544 Red. masses -- 1.1383 2.2908 2.2088 Frc consts -- 0.9782 2.4027 2.3935 IR Inten -- 0.0089 0.0002 0.3963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.05 0.00 -0.09 -0.10 -0.00 0.03 0.09 2 6 0.00 0.00 0.00 -0.00 0.07 0.00 0.00 -0.16 0.00 3 6 0.00 -0.03 0.05 0.00 -0.09 0.10 -0.00 0.03 -0.09 4 6 -0.00 -0.02 -0.05 0.00 -0.07 -0.04 -0.00 0.07 0.16 5 6 0.00 0.00 -0.01 -0.00 0.25 -0.00 0.00 -0.03 -0.00 6 6 0.00 0.02 -0.05 -0.00 -0.07 0.04 -0.00 0.07 -0.16 7 1 0.00 0.25 -0.42 0.00 -0.28 0.40 0.00 -0.30 0.48 8 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.25 -0.42 -0.00 -0.28 -0.40 0.00 -0.30 -0.48 10 1 -0.00 -0.25 0.44 -0.00 0.20 -0.41 0.00 0.10 -0.21 11 1 -0.00 0.00 0.00 0.00 0.07 0.00 -0.00 0.38 0.00 12 1 0.00 0.25 0.44 -0.00 0.20 0.41 0.00 0.10 0.21 22 23 24 B2 A1 A1 Frequencies -- 1492.6574 1526.4807 1642.8675 Red. masses -- 2.1633 2.0947 5.4532 Frc consts -- 2.8398 2.8757 8.6717 IR Inten -- 4.8936 41.6119 22.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.15 0.00 -0.10 -0.08 0.00 0.09 0.30 2 6 -0.00 -0.13 0.00 -0.00 0.00 0.09 0.00 0.00 -0.16 3 6 0.00 0.01 0.15 -0.00 0.10 -0.08 -0.00 -0.09 0.30 4 6 0.00 0.06 -0.09 0.00 -0.11 -0.10 0.00 -0.07 -0.28 5 6 -0.00 -0.15 0.00 -0.00 0.00 0.12 0.00 -0.00 0.14 6 6 0.00 0.06 0.09 -0.00 0.11 -0.10 -0.00 0.07 -0.28 7 1 -0.00 0.20 -0.11 0.00 -0.19 0.44 0.00 -0.24 0.23 8 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.20 0.11 -0.00 0.19 0.44 -0.00 0.24 0.23 10 1 -0.00 0.29 -0.31 0.00 -0.17 0.43 0.00 0.27 -0.31 11 1 0.00 0.66 0.00 0.00 -0.00 0.11 -0.00 -0.00 -0.18 12 1 -0.00 0.29 0.31 -0.00 0.17 0.43 -0.00 -0.27 -0.31 25 26 27 B2 A1 B2 Frequencies -- 1644.0062 3188.8261 3197.7531 Red. masses -- 5.9049 1.0854 1.0896 Frc consts -- 9.4031 6.5030 6.5643 IR Inten -- 2.7114 0.0690 12.3135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.21 -0.08 -0.00 -0.04 0.02 0.00 -0.05 0.03 2 6 0.00 0.38 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.00 3 6 -0.00 -0.21 0.08 0.00 0.04 0.02 0.00 -0.05 -0.03 4 6 -0.00 0.20 0.10 0.00 -0.01 0.00 -0.00 0.01 -0.01 5 6 0.00 -0.31 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.20 -0.10 -0.00 0.01 0.00 -0.00 0.01 0.01 7 1 -0.00 -0.01 0.29 0.00 -0.12 -0.07 0.00 -0.17 -0.10 8 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.01 -0.29 -0.00 0.12 -0.07 0.00 -0.17 0.10 10 1 0.00 -0.04 -0.26 -0.00 -0.47 -0.27 -0.00 0.59 0.33 11 1 -0.00 -0.50 0.00 -0.00 0.00 0.60 0.00 -0.00 -0.00 12 1 0.00 -0.04 0.26 -0.00 0.47 -0.27 -0.00 0.59 -0.33 28 29 30 A1 B2 A1 Frequencies -- 3210.8732 3222.8446 3224.7467 Red. masses -- 1.0941 1.0937 1.0956 Frc consts -- 6.6458 6.6929 6.7125 IR Inten -- 20.5817 9.5263 0.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.02 3 6 -0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.00 0.02 0.01 4 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 7 1 -0.00 0.25 0.14 -0.00 0.58 0.34 -0.00 0.54 0.32 8 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.25 0.14 -0.00 0.58 -0.34 0.00 -0.54 0.32 10 1 -0.00 0.31 0.17 -0.00 0.17 0.10 -0.00 -0.24 -0.14 11 1 -0.00 -0.00 0.76 0.00 -0.00 0.00 0.00 0.00 -0.22 12 1 0.00 -0.31 0.17 -0.00 0.17 -0.10 0.00 0.24 -0.14 ------------------- - 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 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 112.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 318.271192 1159.543956 1477.815148 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27214 0.07470 0.05861 Rotational constants (GHZ): 5.67045 1.55642 1.22122 Zero-point vibrational energy 239465.2 (Joules/Mol) 57.23356 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.90 427.30 597.84 602.61 690.05 (Kelvin) 903.22 1004.90 1023.18 1087.75 1215.06 1315.77 1389.99 1431.48 1460.87 1510.44 1591.41 1594.24 1716.31 1737.68 1919.70 1951.20 2147.60 2196.27 2363.72 2365.36 4588.01 4600.85 4619.73 4636.95 4639.69 Zero-point correction= 0.091207 (Hartree/Particle) Thermal correction to Energy= 0.096703 Thermal correction to Enthalpy= 0.097648 Thermal correction to Gibbs Free Energy= 0.062080 Sum of electronic and zero-point Energies= -691.753759 Sum of electronic and thermal Energies= -691.748263 Sum of electronic and thermal Enthalpies= -691.747319 Sum of electronic and thermal Free Energies= -691.782887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.682 20.989 74.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.056 Rotational 0.889 2.981 26.414 Vibrational 58.905 15.028 8.388 Vibration 1 0.633 1.854 2.231 Vibration 2 0.691 1.679 1.434 Vibration 3 0.779 1.437 0.907 Vibration 4 0.782 1.429 0.896 Vibration 5 0.836 1.295 0.711 Q Log10(Q) Ln(Q) Total Bot 0.278708D-28 -28.554850 -65.749972 Total V=0 0.249827D+14 13.397640 30.849206 Vib (Bot) 0.452538D-41 -41.344345 -95.198873 Vib (Bot) 1 0.105531D+01 0.023379 0.053832 Vib (Bot) 2 0.641432D+00 -0.192849 -0.444052 Vib (Bot) 3 0.424022D+00 -0.372611 -0.857970 Vib (Bot) 4 0.419603D+00 -0.377162 -0.868447 Vib (Bot) 5 0.348828D+00 -0.457389 -1.053178 Vib (V=0) 0.405644D+01 0.608145 1.400305 Vib (V=0) 1 0.166776D+01 0.222135 0.511484 Vib (V=0) 2 0.131329D+01 0.118360 0.272533 Vib (V=0) 3 0.115559D+01 0.062803 0.144609 Vib (V=0) 4 0.115274D+01 0.061730 0.142140 Vib (V=0) 5 0.110966D+01 0.045188 0.104050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465937D+08 7.668327 17.656976 Rotational 0.132181D+06 5.121168 11.791925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001034 -0.000000000 0.000044635 2 6 0.000085738 0.000000000 -0.000049501 3 6 -0.000039172 -0.000000000 -0.000021422 4 6 0.000105338 0.000000000 -0.000098563 5 6 -0.000473010 -0.000000000 0.000273093 6 6 0.000138027 0.000000000 -0.000041944 7 1 0.000002118 -0.000000000 0.000023784 8 17 0.000202862 0.000000000 -0.000117123 9 1 -0.000019538 -0.000000000 -0.000013726 10 1 -0.000019734 0.000000000 -0.000026616 11 1 0.000005222 -0.000000000 -0.000003015 12 1 0.000013183 0.000000000 0.000030398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473010 RMS 0.000106975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000234245 RMS 0.000051583 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 --- 0.01712 0.01714 0.01829 0.02269 0.02412 Eigenvalues --- 0.02654 0.02779 0.02842 0.03048 0.10965 Eigenvalues --- 0.11441 0.11718 0.12465 0.12783 0.16070 Eigenvalues --- 0.18353 0.19449 0.20040 0.25831 0.29480 Eigenvalues --- 0.35991 0.36079 0.36314 0.36565 0.36730 Eigenvalues --- 0.42067 0.42326 0.47367 0.47413 0.51548 Angle between quadratic step and forces= 21.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021757 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.09D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 -0.00007 0.00000 -0.00014 -0.00014 2.63803 R2 2.63793 -0.00003 0.00000 0.00002 0.00002 2.63795 R3 2.05333 -0.00003 0.00000 -0.00007 -0.00007 2.05326 R4 2.63817 -0.00007 0.00000 -0.00014 -0.00014 2.63803 R5 2.05259 -0.00001 0.00000 -0.00000 -0.00000 2.05259 R6 2.63793 -0.00003 0.00000 0.00002 0.00002 2.63795 R7 2.05333 -0.00003 0.00000 -0.00007 -0.00007 2.05326 R8 2.63528 -0.00014 0.00000 -0.00039 -0.00039 2.63489 R9 2.05015 -0.00002 0.00000 -0.00010 -0.00010 2.05005 R10 2.63528 -0.00014 0.00000 -0.00039 -0.00039 2.63489 R11 3.32677 0.00023 0.00000 0.00139 0.00139 3.32816 R12 2.05015 -0.00002 0.00000 -0.00010 -0.00010 2.05005 A1 2.10258 -0.00002 0.00000 -0.00008 -0.00008 2.10250 A2 2.09807 -0.00001 0.00000 -0.00016 -0.00016 2.09791 A3 2.08253 0.00003 0.00000 0.00024 0.00024 2.08277 A4 2.09011 0.00003 0.00000 0.00026 0.00026 2.09038 A5 2.09654 -0.00002 0.00000 -0.00013 -0.00013 2.09640 A6 2.09654 -0.00002 0.00000 -0.00013 -0.00013 2.09640 A7 2.10258 -0.00002 0.00000 -0.00008 -0.00008 2.10250 A8 2.09807 -0.00001 0.00000 -0.00016 -0.00016 2.09791 A9 2.08253 0.00003 0.00000 0.00024 0.00024 2.08277 A10 2.07636 -0.00006 0.00000 -0.00046 -0.00046 2.07591 A11 2.11158 0.00003 0.00000 0.00026 0.00026 2.11184 A12 2.09524 0.00003 0.00000 0.00020 0.00020 2.09544 A13 2.11836 0.00012 0.00000 0.00081 0.00081 2.11918 A14 2.08241 -0.00006 0.00000 -0.00041 -0.00041 2.08200 A15 2.08241 -0.00006 0.00000 -0.00041 -0.00041 2.08200 A16 2.07636 -0.00006 0.00000 -0.00046 -0.00046 2.07591 A17 2.11158 0.00003 0.00000 0.00026 0.00026 2.11184 A18 2.09524 0.00003 0.00000 0.00020 0.00020 2.09544 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 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-3.605079D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3961 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3945 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3945 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.7605 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4692 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2108 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.32 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7547 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1226 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1226 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4692 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2108 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.32 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9668 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 120.9845 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0487 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3733 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.3133 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.3133 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 118.9668 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 120.9845 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.758233D+00 0.192724D+01 0.642857D+01 x -0.656649D+00 -0.166904D+01 -0.556730D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.379116D+00 0.963618D+00 0.321428D+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 0.659579D+02 0.977395D+01 0.108750D+02 aniso 0.636622D+02 0.943376D+01 0.104965D+02 xx 0.919275D+02 0.136222D+02 0.151568D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.257275D+02 0.381242D+01 0.424189D+01 zx -0.101402D+02 -0.150262D+01 -0.167189D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.802186D+02 0.118872D+02 0.132263D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04937217 -0.00000000 -0.02722708 6 2.33126666 -0.00000000 1.29674580 6 4.61316115 0.00000000 -0.02722708 6 4.62911609 0.00000000 -2.66511014 6 2.33126666 -0.00000000 -3.95530653 6 0.03341722 -0.00000000 -2.66511014 1 -1.73054047 -0.00000000 -3.70989020 17 2.33126666 -0.00000000 -7.28208022 1 6.39307379 0.00000000 -3.70989020 1 6.39734513 0.00000000 0.98907502 1 2.33126666 -0.00000000 3.34934007 1 -1.73481182 -0.00000000 0.98907502 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.758233D+00 0.192724D+01 0.642857D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.758233D+00 0.192724D+01 0.642857D+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 0.659579D+02 0.977395D+01 0.108750D+02 aniso 0.636622D+02 0.943376D+01 0.104965D+02 xx 0.743642D+02 0.110196D+02 0.122610D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.257275D+02 0.381242D+01 0.424189D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.977819D+02 0.144898D+02 0.161221D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H5Cl1\BESSELMAN\18-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C6H5Cl chlorobenzene\\0,1\C,0.0255409631,0.,0.0154223482\C,0.0225 527502,0.,1.4114791636\C,1.2330675239,0.,2.106919703\C,2.4461804671,0. ,1.4162777479\C,2.429468059,0.,0.0218459621\C,1.2302109127,0.,-0.68984 33007\H,1.2422905596,0.,-1.7746683329\Cl,3.9540649293,0.,-0.8583804513 \H,3.3917063271,0.,1.9482289829\H,1.2393904308,0.,3.1934791127\H,-0.91 81120151,0.,1.9545722191\H,-0.9122856349,0.,-0.5333331546\\Version=ES6 4L-G16RevC.01\State=1-A1\HF=-691.8449667\RMSD=1.526e-09\RMSF=1.070e-04 \ZeroPoint=0.0912075\Thermal=0.0967034\ETot=-691.7482634\HTot=-691.747 3192\GTot=-691.7828866\Dipole=-0.656649,0.,0.3791165\DipoleDeriv=0.108 9181,0.,0.0687557,0.,-0.0977301,0.,0.0358765,0.,0.0480374,0.0391606,0. ,-0.0818506,0.,-0.1108589,0.,-0.0818506,0.,-0.0553523,0.0179505,0.,-0. 0166436,0.,-0.0977301,0.,0.0162355,0.,0.139005,-0.1178999,0.,0.1716312 ,0.,-0.0987638,0.,0.15727,0.,-0.1289573,0.9217428,0.,-0.5022007,0.,0.0 113818,0.,-0.5022007,0.,0.3418513,-0.2686113,0.,0.0702567,0.,-0.098763 8,0.,0.0846179,0.,0.0217541,0.0753899,0.,0.0123825,0.,0.12394,0.,0.004 2827,0.,-0.0496201,-0.6586153,0.,0.3138487,0.,-0.0990219,0.,0.3138487, 0.,-0.2962141,-0.0255839,0.,-0.0540146,0.,0.12394,0.,-0.0459148,0.,0.0 513536,0.0489698,0.,0.0062243,0.,0.1137788,0.,0.0083168,0.,-0.1072398, -0.0669374,0.,0.0745697,0.,0.116049,0.,0.0745697,0.,0.0191683,-0.07448 38,0.,-0.0629592,0.,0.1137788,0.,-0.0650517,0.,0.0162139\Polar=91.9274 587,0.,25.7275028,-10.1401645,0.,80.2186053\Quadrupole=0.8908368,-3.23 23899,2.3415531,0.,1.2563572,0.\PG=C02V [C2(H1C1C1Cl1),SGV(C4H4)]\NIma g=0\\0.72362691,0.,0.13095570,0.03127598,0.,0.69285024,-0.12963163,0., 0.03353465,0.72997502,0.,-0.06032653,0.,0.,0.12928514,-0.03270085,0.,- 0.34133738,-0.03345775,0.,0.69134134,0.03427807,0.,-0.07823263,-0.2887 7199,0.,-0.05834508,0.67345861,0.,0.00759748,0.,0.,-0.06032653,0.,0.,0 .13095570,-0.02895615,0.,-0.02760740,-0.12458058,0.,-0.18219702,0.0023 1131,0.,0.74301854,-0.01690020,0.,0.02808661,-0.05667325,0.,-0.0231445 2,-0.29076846,0.,0.12551491,0.74024564,0.,-0.00574481,0.,0.,0.00715165 ,0.,0.,-0.05829069,0.,0.,0.12561191,0.02833573,0.,-0.05219293,0.025588 64,0.,0.06479475,0.05625798,0.,-0.18022875,0.03685435,0.,0.68274657,-0 .06033107,0.,0.03075470,-0.01841932,0.,-0.03215555,0.03376877,0.,0.026 00327,-0.11320436,0.,0.01581834,0.54423510,0.,0.00580811,0.,0.,-0.0069 0236,0.,0.,0.00580811,0.,0.,-0.06015299,0.,0.,0.11894735,-0.02832530,0 .,0.06653799,-0.03215555,0.,-0.05554934,0.08508327,0.,-0.02756185,-0.0 5127531,0.,-0.33025072,0.06874177,0.,0.62361126,-0.28657364,0.,0.05867 986,0.03336941,0.,0.07757480,-0.06780134,0.,-0.00105206,0.03271553,0., -0.07346522,-0.26063581,0.,-0.06930125,0.66520453,0.,-0.05829069,0.,0. ,0.00715165,0.,0.,-0.00574481,0.,0.,0.00799529,0.,0.,-0.06015299,0.,0. ,0.12561191,0.12793679,0.,-0.18442357,0.02884164,0.,-0.02524792,-0.001 30118,0.,-0.00129180,-0.02563053,0.,-0.02449743,-0.13639490,0.,-0.1828 1927,-0.00647065,0.,0.75778768,0.00480949,0.,0.02846842,-0.00469459,0. ,0.00177777,-0.00129030,0.,0.00008952,-0.00498196,0.,-0.00176240,0.002 88630,0.,-0.02848785,-0.05815117,0.,0.00341820,0.05857358,0.,0.0025838 5,0.,0.,0.00703641,0.,0.,-0.00039152,0.,0.,0.00538780,0.,0.,0.00229801 ,0.,0.,-0.03464838,0.,0.,0.02458118,-0.00189800,0.,-0.01045814,0.00279 400,0.,0.00085545,0.00002362,0.,0.00076256,-0.00302112,0.,0.00065701,0 .00370762,0.,-0.01310599,0.00036981,0.,-0.34527082,-0.00237892,0.,0.36 540346,0.00005076,0.,-0.00731825,-0.00114235,0.,0.00175604,0.00293648, 0.,0.00089060,-0.01640655,0.,0.01121724,-0.12494782,0.,0.04906168,-0.0 3987934,0.,0.02506527,0.00120619,0.,0.00034856,0.17896446,0.,0.0049070 9,0.,0.,-0.00054782,0.,0.,0.00490709,0.,0.,0.00361492,0.,0.,-0.0222353 6,0.,0.,0.00361492,0.,0.,-0.00263343,0.,0.,0.01158589,-0.00077547,0.,- 0.00077453,0.00175604,0.,0.00088534,-0.00565219,0.,-0.00366025,0.03861 729,0.,-0.01893162,0.04906168,0.,-0.06829627,-0.00233478,0.,0.00454117 ,-0.00067050,0.,0.00145282,-0.08216590,0.,0.08408744,0.00020035,0.,0.0 0088425,-0.00251169,0.,0.00405430,-0.01814657,0.,-0.01515169,-0.275131 17,0.,-0.12490365,0.00162224,0.,0.00297782,0.00131859,0.,0.00061651,0. 00028855,0.,0.00011178,0.00153057,0.,0.00053584,0.29075619,0.,-0.00039 152,0.,0.,0.00703641,0.,0.,0.00258385,0.,0.,-0.03464838,0.,0.,0.002298 01,0.,0.,0.00538780,0.,0.,0.00054092,0.,0.,-0.00263343,0.,0.,0.0245811 8,0.00095015,0.,-0.00072809,0.00303806,0.,-0.00132744,0.01521474,0.,0. 01249791,-0.12185526,0.,-0.12829082,-0.02921766,0.,-0.01184193,0.00187 523,0.,-0.00564354,-0.00153626,0.,-0.00053388,-0.00048322,0.,0.0011284 4,0.13167177,0.,0.13322084,-0.00483245,0.,-0.00200913,0.00513479,0.,-0 .02881155,-0.06016360,0.,-0.00168770,0.00387594,0.,0.02925217,-0.00358 018,0.,0.00147021,-0.00127686,0.,0.00011720,0.00020901,0.,-0.00000998, -0.00078357,0.,0.00151190,0.00104502,0.,-0.00040951,0.05924279,0.,0.00 665503,0.,0.,0.00271429,0.,0.,-0.03585288,0.,0.,0.00263747,0.,0.,0.007 21781,0.,0.,-0.00037502,0.,0.,-0.00101002,0.,0.,0.00015657,0.,0.,-0.00 406071,0.,0.,0.02548922,-0.00324616,0.,0.00052528,0.00254482,0.,-0.011 36895,-0.00165780,0.,-0.34012512,-0.00209758,0.,-0.01191448,0.00231635 ,0.,0.00106022,0.00004621,0.,0.00070889,0.00001461,0.,-0.00006881,0.00 030814,0.,-0.00066837,0.00013657,0.,0.00087438,0.00166265,0.,0.3607845 4,0.00398952,0.,-0.00207613,-0.27076521,0.,0.12148722,-0.01896114,0.,0 .01623095,-0.00291285,0.,-0.00405839,0.00034567,0.,-0.00116855,0.00143 525,0.,-0.00047466,0.00010966,0.,-0.00017829,-0.00004355,0.,0.00021309 ,-0.00097073,0.,0.00085881,0.00100584,0.,-0.00021596,0.28598180,0.,0.0 0209918,0.,0.,-0.03498660,0.,0.,0.00209918,0.,0.,0.00681287,0.,0.,-0.0 0015149,0.,0.,0.00681287,0.,0.,0.00031588,0.,0.,-0.00089301,0.,0.,0.00 031588,0.,0.,-0.00384896,0.,0.,0.02527314,0.02948151,0.,-0.01078885,0. 12148722,0.,-0.13048385,-0.01532670,0.,0.01216181,-0.00298504,0.,-0.00 118191,-0.00116855,0.,-0.00100366,-0.00154801,0.,-0.00553001,0.0014825 8,0.,-0.00057783,0.00021309,0.,0.00020250,-0.00080206,0.,0.00050256,0. 00047942,0.,0.00086447,-0.13097042,0.,0.13475019,-0.26868610,0.,-0.122 04832,0.00413081,0.,0.00196517,0.00146146,0.,0.00038763,0.00014169,0., 0.00086521,-0.00173951,0.,0.00337907,-0.01972516,0.,-0.01572368,0.0010 3522,0.,0.00013092,-0.00148527,0.,-0.00009699,-0.00000136,0.,-0.000106 85,0.00012327,0.,0.00018814,0.00078573,0.,-0.00034304,0.28395921,0.,-0 .03585288,0.,0.,0.00271429,0.,0.,0.00665503,0.,0.,-0.00037502,0.,0.,0. 00721781,0.,0.,0.00263747,0.,0.,-0.00406071,0.,0.,0.00015657,0.,0.,-0. 00101002,0.,0.,0.00027720,0.,0.,-0.00384896,0.,0.,0.02548922,-0.122078 22,0.,-0.13160262,-0.02939120,0.,-0.01036497,0.00162466,0.,-0.00576863 ,0.00093620,0.,-0.00070966,0.00253292,0.,-0.00078045,0.01562607,0.,0.0 1168662,-0.00041517,0.,0.00088417,0.00110677,0.,0.00003333,-0.00013144 ,0.,0.00014156,-0.00156566,0.,-0.00067205,0.00035234,0.,0.00108458,0.1 3140273,0.,0.13606812\\0.00000103,0.,-0.00004463,-0.00008574,0.,0.0000 4950,0.00003917,0.,0.00002142,-0.00010534,0.,0.00009856,0.00047301,0., -0.00027309,-0.00013803,0.,0.00004194,-0.00000212,0.,-0.00002378,-0.00 020286,0.,0.00011712,0.00001954,0.,0.00001373,0.00001973,0.,0.00002662 ,-0.00000522,0.,0.00000301,-0.00001318,0.,-0.00003040\\\@ The archive entry for this job was punched. ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 2 minutes 52.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 52.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 18 04:27:34 2019.