Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402296/Gau-21784.inp" -scrdir="/scratch/webmo-13362/402296/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ----- SCl5F ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.21067 B2 2.21067 B3 2.21067 B4 2.21067 B5 2.21067 B6 2.21067 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 180. D3 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2107 estimate D2E/DX2 ! ! R2 R(1,3) 2.2107 estimate D2E/DX2 ! ! R3 R(1,4) 2.2107 estimate D2E/DX2 ! ! R4 R(1,5) 2.2107 estimate D2E/DX2 ! ! R5 R(1,6) 2.2107 estimate D2E/DX2 ! ! R6 R(1,7) 2.2107 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 9 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 F 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 F 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.160776 2 17 0 0.000000 2.210673 -0.160776 3 17 0 -2.210673 0.000000 -0.160776 4 17 0 0.000000 0.000000 2.049897 5 17 0 0.000000 -2.210673 -0.160776 6 9 0 0.000000 0.000000 -2.371449 7 17 0 2.210673 0.000000 -0.160776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8422802 0.8422802 0.7393104 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 942.4338765381 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 1.77D-02 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (E) (E) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A2) (B2) (E) (E) (E) (E) (A1) (B1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (B2) (E) (E) (E) (E) (A2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (E) (E) (A2) (B2) (A1) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A2) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2798.75797228 A.U. after 25 cycles NFock= 25 Conv=0.44D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (A2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (A2) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (B1) (A2) (E) (E) (B2) (E) (E) (A1) (B1) (E) (E) (A2) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60588-101.60138-101.60138-101.60138-101.60138 Alpha occ. eigenvalues -- -89.20102 -24.67983 -9.52267 -9.51828 -9.51827 Alpha occ. eigenvalues -- -9.51827 -9.51825 -8.23205 -7.28897 -7.28440 Alpha occ. eigenvalues -- -7.28438 -7.28437 -7.28437 -7.27539 -7.27539 Alpha occ. eigenvalues -- -7.27118 -7.27118 -7.27118 -7.27118 -7.27097 Alpha occ. eigenvalues -- -7.27096 -7.27096 -7.27095 -6.19511 -6.19511 Alpha occ. eigenvalues -- -6.19499 -1.10269 -0.99762 -0.87680 -0.87680 Alpha occ. eigenvalues -- -0.86238 -0.84585 -0.75780 -0.54704 -0.54704 Alpha occ. eigenvalues -- -0.53224 -0.41191 -0.40344 -0.40344 -0.38999 Alpha occ. eigenvalues -- -0.38198 -0.36375 -0.36375 -0.36147 -0.36147 Alpha occ. eigenvalues -- -0.36143 -0.35836 -0.34005 -0.34005 -0.33240 Alpha virt. eigenvalues -- -0.27093 -0.17090 -0.13995 -0.13995 0.23779 Alpha virt. eigenvalues -- 0.30238 0.30238 0.32139 0.33817 0.34435 Alpha virt. eigenvalues -- 0.34540 0.34642 0.34642 0.37809 0.38396 Alpha virt. eigenvalues -- 0.38396 0.42745 0.47203 0.47464 0.47464 Alpha virt. eigenvalues -- 0.49106 0.49106 0.49225 0.51819 0.52905 Alpha virt. eigenvalues -- 0.56377 0.56752 0.57171 0.57171 0.59349 Alpha virt. eigenvalues -- 0.63706 0.63706 0.63971 0.79652 0.80324 Alpha virt. eigenvalues -- 0.80324 0.81952 0.82238 0.82319 0.82635 Alpha virt. eigenvalues -- 0.82635 0.83113 0.84351 0.84351 0.85339 Alpha virt. eigenvalues -- 0.85652 0.85810 0.85810 0.86513 0.86690 Alpha virt. eigenvalues -- 0.95039 0.95355 0.95355 1.07772 1.12518 Alpha virt. eigenvalues -- 1.12518 1.17285 1.21994 1.22831 1.32344 Alpha virt. eigenvalues -- 1.32344 1.71823 1.88461 1.90211 1.91478 Alpha virt. eigenvalues -- 1.91478 1.99886 3.73317 3.81187 4.11709 Alpha virt. eigenvalues -- 4.20936 4.20936 4.21925 4.22763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.179062 0.079830 0.079830 0.092079 0.079830 0.120686 2 Cl 0.079830 17.095993 -0.058110 -0.058403 0.007845 -0.011820 3 Cl 0.079830 -0.058110 17.095993 -0.058403 -0.058110 -0.011820 4 Cl 0.092079 -0.058403 -0.058403 17.147188 -0.058403 0.001032 5 Cl 0.079830 0.007845 -0.058110 -0.058403 17.095993 -0.011820 6 F 0.120686 -0.011820 -0.011820 0.001032 -0.011820 9.218832 7 Cl 0.079830 -0.058110 0.007845 -0.058403 -0.058110 -0.011820 7 1 S 0.079830 2 Cl -0.058110 3 Cl 0.007845 4 Cl -0.058403 5 Cl -0.058110 6 F -0.011820 7 Cl 17.095993 Mulliken charges: 1 1 S 0.288853 2 Cl 0.002776 3 Cl 0.002776 4 Cl -0.006687 5 Cl 0.002776 6 F -0.293268 7 Cl 0.002776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288853 2 Cl 0.002776 3 Cl 0.002776 4 Cl -0.006687 5 Cl 0.002776 6 F -0.293268 7 Cl 0.002776 Electronic spatial extent (au): = 1811.5229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1550 Tot= 2.1550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8897 YY= -78.8897 ZZ= -85.9180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3428 YY= 2.3428 ZZ= -4.6856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.8852 XYY= 0.0000 XXY= 0.0000 XXZ= -3.9082 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.9082 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.0824 YYYY= -740.0824 ZZZZ= -564.1856 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -278.1458 XXZZ= -236.2611 YYZZ= -236.2611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.424338765381D+02 E-N=-8.533433770797D+03 KE= 2.789691551220D+03 Symmetry A1 KE= 1.602128599232D+03 Symmetry A2 KE= 9.170949964792D+01 Symmetry B1 KE= 5.479267261701D+02 Symmetry B2 KE= 5.479267261701D+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 16 0.000000000 -0.026364104 0.000000000 2 17 0.000000000 -0.008186458 -0.006457305 3 17 -0.006457305 -0.008186458 0.000000000 4 17 0.000000000 -0.006368098 0.000000000 5 17 0.000000000 -0.008186458 0.006457305 6 9 0.000000000 0.065478032 0.000000000 7 17 0.006457305 -0.008186458 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065478032 RMS 0.016121342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065478032 RMS 0.013015194 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09782 Eigenvalues --- 0.09892 0.12615 0.12615 0.18470 0.18470 Eigenvalues --- 0.18470 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-3.98439163D-02 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.05056695 RMS(Int)= 0.01374140 Iteration 2 RMS(Cart)= 0.01266734 RMS(Int)= 0.00038160 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00038160 ClnCor: largest displacement from symmetrization is 1.21D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.00646 0.00000 -0.01615 -0.01581 4.16176 R2 4.17757 -0.00646 0.00000 -0.01615 -0.01581 4.16176 R3 4.17757 -0.00637 0.00000 -0.01593 -0.01593 4.16164 R4 4.17757 -0.00646 0.00000 -0.01615 -0.01581 4.16176 R5 4.17757 -0.06548 0.00000 -0.27763 -0.27763 3.89993 R6 4.17757 -0.00646 0.00000 -0.01615 -0.01581 4.16176 A1 1.57080 0.00000 0.00000 0.00000 -0.00066 1.57014 A2 1.57080 0.00570 0.00000 0.02567 0.02565 1.59644 A3 1.57080 -0.00570 0.00000 -0.02567 -0.02565 1.54515 A4 1.57080 0.00000 0.00000 0.00000 -0.00066 1.57014 A5 1.57080 0.00570 0.00000 0.02630 0.02565 1.59644 A6 1.57080 0.00000 0.00000 0.00000 -0.00066 1.57014 A7 1.57080 -0.00712 0.00000 -0.02797 -0.02565 1.54515 A8 1.57080 0.00570 0.00000 0.02567 0.02565 1.59644 A9 1.57080 0.00997 0.00000 0.02988 0.02565 1.59644 A10 1.57080 -0.00570 0.00000 -0.02567 -0.02565 1.54515 A11 1.57080 0.00000 0.00000 0.00000 -0.00066 1.57014 A12 1.57080 -0.00855 0.00000 -0.02821 -0.02565 1.54515 A13 3.14159 0.00000 0.00000 0.00000 -0.00132 3.14028 A14 3.14159 0.00000 0.00000 0.00000 -0.00132 3.14028 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 -0.01140 0.00000 -0.05133 -0.05128 3.09031 A17 3.14159 0.01567 0.00000 0.05618 0.05128 3.19287 A18 3.14159 0.00142 0.00000 0.00167 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00570 0.00000 0.02567 0.02564 1.59644 D4 -1.57080 0.00570 0.00000 0.02567 0.02564 -1.54516 D5 -1.57080 -0.00570 0.00000 -0.02630 -0.02564 -1.59644 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00570 0.00000 0.02567 0.02564 1.59644 D8 1.57080 -0.00570 0.00000 -0.02567 -0.02564 1.54516 Item Value Threshold Converged? Maximum Force 0.065478 0.000450 NO RMS Force 0.013015 0.000300 NO Maximum Displacement 0.304120 0.001800 NO RMS Displacement 0.061298 0.001200 NO Predicted change in Energy=-1.784436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.014017 0.000000 2 17 0 0.000000 -0.042462 2.201582 3 17 0 2.201582 -0.042462 0.000000 4 17 0 0.000000 2.216261 0.000000 5 17 0 0.000000 -0.042462 -2.201582 6 9 0 0.000000 -2.049740 0.000000 7 17 0 -2.201582 -0.042462 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.202306 0.000000 3 Cl 2.202306 3.113507 0.000000 4 Cl 2.202244 3.154170 3.154170 0.000000 5 Cl 2.202306 4.403163 3.113507 3.154170 0.000000 6 F 2.063757 2.979283 2.979283 4.266000 2.979283 7 Cl 2.202306 3.113507 4.403163 3.154170 3.113507 6 7 6 F 0.000000 7 Cl 2.979283 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.136580 2 17 0 0.000000 2.201582 -0.193059 3 17 0 -2.201582 0.000000 -0.193059 4 17 0 0.000000 0.000000 2.065664 5 17 0 0.000000 -2.201582 -0.193059 6 9 0 0.000000 0.000000 -2.200336 7 17 0 2.201582 0.000000 -0.193059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8624471 0.8624471 0.7454288 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 951.2759022928 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 1.47D-02 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (A1) (E) (E) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2798.77990982 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0032 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 16 0.000000000 -0.043098617 0.000000000 2 17 0.000000000 -0.004463679 -0.005870483 3 17 -0.005870483 -0.004463679 0.000000000 4 17 0.000000000 -0.007093076 0.000000000 5 17 0.000000000 -0.004463679 0.005870483 6 9 0.000000000 0.068046410 0.000000000 7 17 0.005870483 -0.004463679 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068046410 RMS 0.017935950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068046410 RMS 0.012630292 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.19D-02 DEPred=-1.78D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1067D-01 Trust test= 1.23D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07088277 RMS(Int)= 0.06287383 Iteration 2 RMS(Cart)= 0.03253981 RMS(Int)= 0.02752657 Iteration 3 RMS(Cart)= 0.02541209 RMS(Int)= 0.00209140 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00209140 ClnCor: largest displacement from symmetrization is 7.19D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16176 -0.00575 -0.03162 0.00000 -0.02984 4.13192 R2 4.16176 -0.00575 -0.03162 0.00000 -0.02984 4.13192 R3 4.16164 -0.00709 -0.03186 0.00000 -0.03186 4.12978 R4 4.16176 -0.00575 -0.03162 0.00000 -0.02984 4.13192 R5 3.89993 -0.06805 -0.55526 0.00000 -0.55526 3.34467 R6 4.16176 -0.00575 -0.03162 0.00000 -0.02984 4.13192 A1 1.57014 -0.00010 -0.00132 0.00000 -0.00522 1.56492 A2 1.59644 0.00320 0.05130 0.00000 0.05109 1.64753 A3 1.54515 -0.00320 -0.05130 0.00000 -0.05109 1.49406 A4 1.57014 -0.00021 -0.00132 0.00000 -0.00522 1.56492 A5 1.59644 0.00320 0.05130 0.00000 0.05109 1.64753 A6 1.57014 -0.00016 -0.00132 0.00000 -0.00522 1.56492 A7 1.54515 -0.00400 -0.05130 0.00000 -0.05109 1.49406 A8 1.59644 0.00320 0.05130 0.00000 0.05109 1.64753 A9 1.59644 0.00560 0.05130 0.00000 0.05109 1.64753 A10 1.54515 -0.00320 -0.05130 0.00000 -0.05109 1.49406 A11 1.57014 -0.00031 -0.00132 0.00000 -0.00522 1.56492 A12 1.54515 -0.00480 -0.05130 0.00000 -0.05109 1.49406 A13 3.14028 -0.00026 -0.00263 0.00000 -0.01044 3.12984 A14 3.14028 -0.00032 -0.00263 0.00000 -0.01044 3.12984 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.09031 -0.00640 -0.10256 0.00000 -0.10174 2.98857 A17 3.19287 0.00879 0.10256 0.00000 0.10174 3.29461 A18 3.14159 0.00080 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00006 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 -0.00008 0.00000 0.00000 0.00000 -1.57080 D3 1.59644 0.00319 0.05128 0.00000 0.05087 1.64731 D4 -1.54516 0.00319 0.05128 0.00000 0.05087 -1.49429 D5 -1.59644 -0.00320 -0.05128 0.00000 -0.05087 -1.64731 D6 -1.57080 -0.00003 0.00000 0.00000 0.00000 -1.57080 D7 1.59644 0.00319 0.05128 0.00000 0.05087 1.64731 D8 1.54516 -0.00319 -0.05128 0.00000 -0.05087 1.49429 Item Value Threshold Converged? Maximum Force 0.068046 0.000450 NO RMS Force 0.012630 0.000300 NO Maximum Displacement 0.600508 0.001800 NO RMS Displacement 0.122224 0.001200 NO Predicted change in Energy=-4.095432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.037959 0.000000 2 17 0 0.000000 -0.129656 2.180083 3 17 0 2.180083 -0.129656 0.000000 4 17 0 0.000000 2.223345 0.000000 5 17 0 0.000000 -0.129656 -2.180083 6 9 0 0.000000 -1.731965 0.000000 7 17 0 -2.180083 -0.129656 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.186517 0.000000 3 Cl 2.186517 3.083103 0.000000 4 Cl 2.185385 3.207705 3.207705 0.000000 5 Cl 2.186517 4.360166 3.083103 3.207705 0.000000 6 F 1.769924 2.705578 2.705578 3.955309 2.705578 7 Cl 2.186517 3.083103 4.360166 3.207705 3.083103 6 7 6 F 0.000000 7 Cl 2.705578 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.089313 2 17 0 0.000000 2.180083 -0.256928 3 17 0 -2.180083 0.000000 -0.256928 4 17 0 0.000000 0.000000 2.096073 5 17 0 0.000000 -2.180083 -0.256928 6 9 0 0.000000 0.000000 -1.859237 7 17 0 2.180083 0.000000 -0.256928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9005456 0.9005456 0.7602034 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 971.6710464164 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 8.87D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (A1) (E) (E) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2798.81327550 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0032 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 16 0.000000000 -0.052411264 0.000000000 2 17 0.000000000 0.005401132 -0.000123313 3 17 -0.000123313 0.005401132 0.000000000 4 17 0.000000000 -0.007241935 0.000000000 5 17 0.000000000 0.005401132 0.000123313 6 9 0.000000000 0.038048673 0.000000000 7 17 0.000123313 0.005401132 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.052411264 RMS 0.014415332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038048673 RMS 0.007688048 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05029 0.07536 0.08454 0.09080 0.09795 Eigenvalues --- 0.10672 0.12560 0.14428 0.18319 0.18470 Eigenvalues --- 0.18470 0.18470 0.18656 0.19010 0.21869 RFO step: Lambda=-1.33943242D-02 EMin= 5.02856408D-02 Quartic linear search produced a step of 0.28138. Iteration 1 RMS(Cart)= 0.04333220 RMS(Int)= 0.03940619 Iteration 2 RMS(Cart)= 0.03282755 RMS(Int)= 0.00421282 Iteration 3 RMS(Cart)= 0.00370772 RMS(Int)= 0.00130668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130668 ClnCor: largest displacement from symmetrization is 6.80D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13192 -0.00054 -0.00840 -0.00343 -0.01086 4.12106 R2 4.13192 -0.00054 -0.00840 -0.00343 -0.01086 4.12106 R3 4.12978 -0.00724 -0.00896 -0.03927 -0.04824 4.08154 R4 4.13192 -0.00054 -0.00840 -0.00343 -0.01086 4.12106 R5 3.34467 -0.03805 -0.15624 -0.26642 -0.42266 2.92201 R6 4.13192 -0.00054 -0.00840 -0.00343 -0.01086 4.12106 A1 1.56492 0.00035 -0.00147 0.00851 0.00468 1.56960 A2 1.64753 -0.00370 0.01437 -0.05653 -0.04212 1.60541 A3 1.49406 0.00370 -0.01437 0.05653 0.04212 1.53619 A4 1.56492 0.00074 -0.00147 0.00833 0.00468 1.56960 A5 1.64753 -0.00369 0.01437 -0.05619 -0.04212 1.60541 A6 1.56492 0.00054 -0.00147 0.00865 0.00468 1.56960 A7 1.49406 0.00460 -0.01437 0.05542 0.04212 1.53619 A8 1.64753 -0.00372 0.01437 -0.05653 -0.04212 1.60541 A9 1.64753 -0.00646 0.01437 -0.05459 -0.04212 1.60541 A10 1.49406 0.00372 -0.01437 0.05653 0.04212 1.53619 A11 1.56492 0.00105 -0.00147 0.00873 0.00468 1.56960 A12 1.49406 0.00555 -0.01437 0.05536 0.04212 1.53619 A13 3.12984 0.00089 -0.00294 0.01716 0.00936 3.13920 A14 3.12984 0.00109 -0.00294 0.01685 0.00936 3.13920 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 2.98857 0.00736 -0.02863 0.11209 0.08384 3.07242 A17 3.29461 -0.01010 0.02863 -0.10982 -0.08384 3.21077 A18 3.14159 -0.00091 0.00000 0.00078 0.00000 3.14159 D1 1.57080 -0.00021 0.00000 -0.00010 0.00000 1.57080 D2 -1.57080 0.00028 0.00000 0.00004 0.00000 -1.57080 D3 1.64731 -0.00365 0.01431 -0.05606 -0.04192 1.60538 D4 -1.49429 -0.00365 0.01431 -0.05606 -0.04192 -1.53621 D5 -1.64731 0.00366 -0.01431 0.05569 0.04192 -1.60538 D6 -1.57080 0.00009 0.00000 -0.00009 0.00000 -1.57080 D7 1.64731 -0.00365 0.01431 -0.05603 -0.04192 1.60538 D8 1.49429 0.00365 -0.01431 0.05603 0.04192 1.53621 Item Value Threshold Converged? Maximum Force 0.038049 0.000450 NO RMS Force 0.007688 0.000300 NO Maximum Displacement 0.271019 0.001800 NO RMS Displacement 0.065771 0.001200 NO Predicted change in Energy=-1.368610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.042284 0.000000 2 17 0 0.000000 -0.117743 2.179465 3 17 0 2.179465 -0.117743 0.000000 4 17 0 0.000000 2.117575 0.000000 5 17 0 0.000000 -0.117743 -2.179465 6 9 0 0.000000 -1.588547 0.000000 7 17 0 -2.179465 -0.117743 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.180771 0.000000 3 Cl 2.180771 3.082229 0.000000 4 Cl 2.159858 3.121973 3.121973 0.000000 5 Cl 2.180771 4.358930 3.082229 3.121973 0.000000 6 F 1.546264 2.629322 2.629322 3.706122 2.629322 7 Cl 2.180771 3.082229 4.358930 3.121973 3.082229 6 7 6 F 0.000000 7 Cl 2.629322 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.160636 2 17 0 0.000000 2.179465 -0.236096 3 17 0 -2.179465 0.000000 -0.236096 4 17 0 0.000000 0.000000 1.999222 5 17 0 0.000000 -2.179465 -0.236096 6 9 0 0.000000 0.000000 -1.706900 7 17 0 2.179465 0.000000 -0.236096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9429642 0.9429642 0.7606346 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 989.5318228346 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 6.21D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. SCF Done: E(RB3LYP) = -2798.81620323 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.042494198 0.000000000 2 17 0.000000000 0.001948316 0.003582110 3 17 0.003582110 0.001948316 0.000000000 4 17 0.000000000 0.006613391 0.000000000 5 17 0.000000000 0.001948316 -0.003582110 6 9 0.000000000 -0.056900854 0.000000000 7 17 -0.003582110 0.001948316 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056900854 RMS 0.015665720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056900854 RMS 0.010290245 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.93D-03 DEPred=-1.37D-02 R= 2.14D-01 Trust test= 2.14D-01 RLast= 4.68D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07609 0.08439 0.08480 0.09750 0.09876 Eigenvalues --- 0.12576 0.12604 0.18036 0.18470 0.18470 Eigenvalues --- 0.18470 0.18600 0.18695 0.21600 0.23933 RFO step: Lambda=-3.21926044D-03 EMin= 7.60921369D-02 Quartic linear search produced a step of -0.38626. Iteration 1 RMS(Cart)= 0.04345749 RMS(Int)= 0.00037639 Iteration 2 RMS(Cart)= 0.00039177 RMS(Int)= 0.00013210 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013210 ClnCor: largest displacement from symmetrization is 1.53D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12106 0.00351 0.00419 0.00418 0.00882 4.12988 R2 4.12106 0.00351 0.00419 0.00418 0.00882 4.12988 R3 4.08154 0.00661 0.01863 -0.00425 0.01438 4.09592 R4 4.12106 0.00351 0.00419 0.00418 0.00882 4.12988 R5 2.92201 0.05690 0.16326 0.02210 0.18536 3.10738 R6 4.12106 0.00351 0.00419 0.00418 0.00882 4.12988 A1 1.56960 0.00006 -0.00181 0.00354 0.00105 1.57065 A2 1.60541 -0.00142 0.01627 -0.03869 -0.02245 1.58296 A3 1.53619 0.00142 -0.01627 0.03869 0.02245 1.55863 A4 1.56960 0.00013 -0.00181 0.00256 0.00105 1.57065 A5 1.60541 -0.00142 0.01627 -0.03770 -0.02245 1.58296 A6 1.56960 0.00009 -0.00181 0.00257 0.00105 1.57065 A7 1.53619 0.00178 -0.01627 0.03563 0.02245 1.55863 A8 1.60541 -0.00142 0.01627 -0.03869 -0.02245 1.58296 A9 1.60541 -0.00249 0.01627 -0.03352 -0.02245 1.58296 A10 1.53619 0.00142 -0.01627 0.03869 0.02245 1.55863 A11 1.56960 0.00018 -0.00181 0.00161 0.00105 1.57065 A12 1.53619 0.00213 -0.01627 0.03559 0.02245 1.55863 A13 3.13920 0.00016 -0.00361 0.00611 0.00210 3.14130 A14 3.13920 0.00019 -0.00361 0.00610 0.00210 3.14130 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.07242 0.00284 -0.03238 0.07721 0.04485 3.11727 A17 3.21077 -0.00391 0.03238 -0.07105 -0.04485 3.16592 A18 3.14159 -0.00035 0.00000 0.00207 0.00000 3.14159 D1 1.57080 -0.00004 0.00000 0.00090 0.00000 1.57080 D2 -1.57080 0.00005 0.00000 -0.00097 0.00000 -1.57080 D3 1.60538 -0.00142 0.01619 -0.03862 -0.02243 1.58296 D4 -1.53621 -0.00142 0.01619 -0.03862 -0.02243 -1.55863 D5 -1.60538 0.00142 -0.01619 0.03763 0.02243 -1.58296 D6 -1.57080 0.00002 0.00000 0.00000 0.00000 -1.57080 D7 1.60538 -0.00142 0.01619 -0.03866 -0.02243 1.58296 D8 1.53621 0.00142 -0.01619 0.03866 0.02243 1.55863 Item Value Threshold Converged? Maximum Force 0.056901 0.000450 NO RMS Force 0.010290 0.000300 NO Maximum Displacement 0.210050 0.001800 NO RMS Displacement 0.044596 0.001200 NO Predicted change in Energy=-6.617609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.055349 0.000000 2 17 0 0.000000 -0.081929 2.185278 3 17 0 2.185278 -0.081929 0.000000 4 17 0 0.000000 2.112121 0.000000 5 17 0 0.000000 -0.081929 -2.185278 6 9 0 0.000000 -1.699701 0.000000 7 17 0 -2.185278 -0.081929 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.185439 0.000000 3 Cl 2.185439 3.090449 0.000000 4 Cl 2.167470 3.096658 3.096658 0.000000 5 Cl 2.185439 4.370555 3.090449 3.096658 0.000000 6 F 1.644352 2.718938 2.718938 3.811822 2.718938 7 Cl 2.185439 3.090449 4.370555 3.096658 3.090449 6 7 6 F 0.000000 7 Cl 2.718938 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.184003 2 17 0 0.000000 2.185278 -0.210584 3 17 0 -2.185278 0.000000 -0.210584 4 17 0 0.000000 0.000000 1.983466 5 17 0 0.000000 -2.185278 -0.210584 6 9 0 0.000000 0.000000 -1.828355 7 17 0 2.185278 0.000000 -0.210584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9318352 0.9318352 0.7565934 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 982.0157891336 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 7.62D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. SCF Done: E(RB3LYP) = -2798.82034567 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000136767 0.000000000 2 17 0.000000000 -0.003193409 0.000616633 3 17 0.000616633 -0.003193409 0.000000000 4 17 0.000000000 0.006759625 0.000000000 5 17 0.000000000 -0.003193409 -0.000616633 6 9 0.000000000 0.005877242 0.000000000 7 17 -0.000616633 -0.003193409 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759625 RMS 0.002415876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006759625 RMS 0.002615936 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.14D-03 DEPred=-6.62D-03 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3963D-01 Trust test= 6.26D-01 RLast= 2.13D-01 DXMaxT set to 6.40D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07633 0.08486 0.08622 0.09851 0.09897 Eigenvalues --- 0.12614 0.12639 0.18354 0.18470 0.18470 Eigenvalues --- 0.18470 0.18702 0.19443 0.21715 0.32549 RFO step: Lambda=-1.03276343D-03 EMin= 7.63262072D-02 Quartic linear search produced a step of -0.19381. Iteration 1 RMS(Cart)= 0.02423056 RMS(Int)= 0.00044985 Iteration 2 RMS(Cart)= 0.00043921 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021445 ClnCor: largest displacement from symmetrization is 3.69D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12988 0.00066 -0.00171 0.00529 0.00407 4.13395 R2 4.12988 0.00066 -0.00171 0.00529 0.00407 4.13395 R3 4.09592 0.00676 -0.00279 0.02546 0.02267 4.11860 R4 4.12988 0.00066 -0.00171 0.00529 0.00407 4.13395 R5 3.10738 -0.00588 -0.03593 0.02406 -0.01186 3.09551 R6 4.12988 0.00066 -0.00171 0.00529 0.00407 4.13395 A1 1.57065 -0.00003 -0.00020 -0.00024 -0.00107 1.56958 A2 1.58296 0.00219 0.00435 0.01837 0.02269 1.60565 A3 1.55863 -0.00219 -0.00435 -0.01837 -0.02269 1.53594 A4 1.57065 -0.00007 -0.00020 -0.00013 -0.00107 1.56958 A5 1.58296 0.00219 0.00435 0.01815 0.02269 1.60565 A6 1.57065 -0.00005 -0.00020 -0.00060 -0.00107 1.56958 A7 1.55863 -0.00274 -0.00435 -0.01771 -0.02269 1.53594 A8 1.58296 0.00219 0.00435 0.01835 0.02269 1.60565 A9 1.58296 0.00384 0.00435 0.01724 0.02269 1.60565 A10 1.55863 -0.00219 -0.00435 -0.01835 -0.02269 1.53594 A11 1.57065 -0.00010 -0.00020 -0.00078 -0.00107 1.56958 A12 1.55863 -0.00329 -0.00435 -0.01768 -0.02269 1.53594 A13 3.14130 -0.00008 -0.00041 -0.00084 -0.00213 3.13916 A14 3.14130 -0.00010 -0.00041 -0.00037 -0.00213 3.13916 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.11727 -0.00438 -0.00869 -0.03671 -0.04534 3.07193 A17 3.16592 0.00603 0.00869 0.03539 0.04534 3.21126 A18 3.14159 0.00055 0.00000 -0.00044 0.00000 3.14159 D1 1.57080 0.00002 0.00000 0.00020 0.00000 1.57080 D2 -1.57080 -0.00003 0.00000 -0.00020 0.00000 -1.57080 D3 1.58296 0.00219 0.00435 0.01837 0.02267 1.60563 D4 -1.55863 0.00219 0.00435 0.01837 0.02267 -1.53596 D5 -1.58296 -0.00219 -0.00435 -0.01815 -0.02267 -1.60563 D6 -1.57080 -0.00001 0.00000 0.00016 0.00000 -1.57080 D7 1.58296 0.00219 0.00435 0.01834 0.02267 1.60563 D8 1.55863 -0.00219 -0.00435 -0.01835 -0.02267 1.53596 Item Value Threshold Converged? Maximum Force 0.006760 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.070587 0.001800 NO RMS Displacement 0.024558 0.001200 NO Predicted change in Energy=-6.399349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.029995 0.000000 2 17 0 0.000000 -0.106227 2.186264 3 17 0 2.186264 -0.106227 0.000000 4 17 0 0.000000 2.149474 0.000000 5 17 0 0.000000 -0.106227 -2.186264 6 9 0 0.000000 -1.668069 0.000000 7 17 0 -2.186264 -0.106227 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.187593 0.000000 3 Cl 2.187593 3.091844 0.000000 4 Cl 2.179469 3.141327 3.141327 0.000000 5 Cl 2.187593 4.372528 3.091844 3.141327 0.000000 6 F 1.638074 2.686838 2.686838 3.817542 2.686838 7 Cl 2.187593 3.091844 4.372528 3.141327 3.091844 6 7 6 F 0.000000 7 Cl 2.686838 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.155677 2 17 0 0.000000 2.186264 -0.231910 3 17 0 -2.186264 0.000000 -0.231910 4 17 0 0.000000 0.000000 2.023791 5 17 0 0.000000 -2.186264 -0.231910 6 9 0 0.000000 0.000000 -1.793751 7 17 0 2.186264 0.000000 -0.231910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9240265 0.9240265 0.7559109 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 980.0297913296 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 7.37D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. SCF Done: E(RB3LYP) = -2798.82092470 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.004512347 0.000000000 2 17 0.000000000 0.000784802 0.000313982 3 17 0.000313982 0.000784802 0.000000000 4 17 0.000000000 0.001053526 0.000000000 5 17 0.000000000 0.000784802 -0.000313982 6 9 0.000000000 0.000319615 0.000000000 7 17 -0.000313982 0.000784802 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004512347 RMS 0.001078609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504269 RMS 0.000561655 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.79D-04 DEPred=-6.40D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.0757D+00 3.2222D-01 Trust test= 9.05D-01 RLast= 1.07D-01 DXMaxT set to 6.40D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07612 0.08480 0.09043 0.09871 0.10520 Eigenvalues --- 0.12604 0.13674 0.17004 0.18470 0.18470 Eigenvalues --- 0.18470 0.18693 0.19017 0.21883 0.31979 RFO step: Lambda=-3.77952044D-05 EMin= 7.61181504D-02 Quartic linear search produced a step of -0.15791. Iteration 1 RMS(Cart)= 0.00422764 RMS(Int)= 0.00003593 Iteration 2 RMS(Cart)= 0.00002304 RMS(Int)= 0.00002924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002924 ClnCor: largest displacement from symmetrization is 4.98D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13395 0.00029 -0.00064 0.00239 0.00176 4.13571 R2 4.13395 0.00029 -0.00064 0.00239 0.00176 4.13571 R3 4.11860 0.00105 -0.00358 0.01252 0.00894 4.12754 R4 4.13395 0.00029 -0.00064 0.00239 0.00176 4.13571 R5 3.09551 -0.00032 0.00187 -0.00476 -0.00289 3.09262 R6 4.13395 0.00029 -0.00064 0.00239 0.00176 4.13571 A1 1.56958 0.00002 0.00017 0.00013 0.00033 1.56991 A2 1.60565 -0.00055 -0.00358 -0.00155 -0.00513 1.60052 A3 1.53594 0.00055 0.00358 0.00155 0.00513 1.54107 A4 1.56958 0.00005 0.00017 0.00013 0.00033 1.56991 A5 1.60565 -0.00055 -0.00358 -0.00155 -0.00513 1.60052 A6 1.56958 0.00004 0.00017 0.00009 0.00033 1.56991 A7 1.53594 0.00068 0.00358 0.00154 0.00513 1.54107 A8 1.60565 -0.00055 -0.00358 -0.00155 -0.00513 1.60052 A9 1.60565 -0.00096 -0.00358 -0.00154 -0.00513 1.60052 A10 1.53594 0.00055 0.00358 0.00155 0.00513 1.54107 A11 1.56958 0.00007 0.00017 0.00007 0.00033 1.56991 A12 1.53594 0.00082 0.00358 0.00154 0.00513 1.54107 A13 3.13916 0.00006 0.00034 0.00023 0.00066 3.13983 A14 3.13916 0.00007 0.00034 0.00026 0.00066 3.13983 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.07193 0.00109 0.00716 0.00309 0.01025 3.08217 A17 3.21126 -0.00150 -0.00716 -0.00307 -0.01025 3.20101 A18 3.14159 -0.00014 0.00000 0.00000 0.00000 3.14159 D1 1.57080 -0.00001 0.00000 0.00002 0.00000 1.57080 D2 -1.57080 0.00002 0.00000 -0.00002 0.00000 -1.57080 D3 1.60563 -0.00055 -0.00358 -0.00154 -0.00512 1.60051 D4 -1.53596 -0.00055 -0.00358 -0.00154 -0.00512 -1.54109 D5 -1.60563 0.00055 0.00358 0.00154 0.00512 -1.60051 D6 -1.57080 0.00001 0.00000 0.00001 0.00000 -1.57080 D7 1.60563 -0.00055 -0.00358 -0.00155 -0.00512 1.60051 D8 1.53596 0.00055 0.00358 0.00155 0.00512 1.54109 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.013764 0.001800 NO RMS Displacement 0.004231 0.001200 NO Predicted change in Energy=-3.974857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.037278 0.000000 2 17 0 0.000000 -0.102321 2.187555 3 17 0 2.187555 -0.102321 0.000000 4 17 0 0.000000 2.146920 0.000000 5 17 0 0.000000 -0.102321 -2.187555 6 9 0 0.000000 -1.673824 0.000000 7 17 0 -2.187555 -0.102321 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.188522 0.000000 3 Cl 2.188522 3.093670 0.000000 4 Cl 2.184198 3.137591 3.137591 0.000000 5 Cl 2.188522 4.375110 3.093670 3.137591 0.000000 6 F 1.636546 2.693514 2.693514 3.820744 2.693514 7 Cl 2.188522 3.093670 4.375110 3.137591 3.093670 6 7 6 F 0.000000 7 Cl 2.693514 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.163451 2 17 0 0.000000 2.187555 -0.228493 3 17 0 -2.187555 0.000000 -0.228493 4 17 0 0.000000 0.000000 2.020747 5 17 0 0.000000 -2.187555 -0.228493 6 9 0 0.000000 0.000000 -1.799997 7 17 0 2.187555 0.000000 -0.228493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9236042 0.9236042 0.7550191 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 979.5758502009 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 7.40D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) 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. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. SCF Done: E(RB3LYP) = -2798.82097204 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.001640581 0.000000000 2 17 0.000000000 0.000061522 -0.000002569 3 17 -0.000002569 0.000061522 0.000000000 4 17 0.000000000 0.000952528 0.000000000 5 17 0.000000000 0.000061522 0.000002569 6 9 0.000000000 0.000441965 0.000000000 7 17 0.000002569 0.000061522 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640581 RMS 0.000425906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952528 RMS 0.000189884 Search for a local minimum. Step number 7 out of a maximum of 42 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 3 4 5 6 7 DE= -4.73D-05 DEPred=-3.97D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.0757D+00 7.6695D-02 Trust test= 1.19D+00 RLast= 2.56D-02 DXMaxT set to 6.40D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.07614 0.08063 0.08482 0.09476 0.09878 Eigenvalues --- 0.11674 0.12607 0.16302 0.18470 0.18470 Eigenvalues --- 0.18470 0.18700 0.19788 0.22122 0.32056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.43394900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23089 -0.23089 Iteration 1 RMS(Cart)= 0.00117773 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 ClnCor: largest displacement from symmetrization is 5.69D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13571 0.00000 0.00041 0.00011 0.00050 4.13620 R2 4.13571 0.00000 0.00041 0.00011 0.00050 4.13620 R3 4.12754 0.00095 0.00206 0.00676 0.00883 4.13636 R4 4.13571 0.00000 0.00041 0.00011 0.00050 4.13620 R5 3.09262 -0.00044 -0.00067 -0.00187 -0.00254 3.09008 R6 4.13571 0.00000 0.00041 0.00011 0.00050 4.13620 A1 1.56991 0.00000 0.00008 -0.00002 0.00007 1.56998 A2 1.60052 -0.00004 -0.00118 0.00005 -0.00114 1.59938 A3 1.54107 0.00004 0.00118 -0.00005 0.00114 1.54221 A4 1.56991 0.00000 0.00008 -0.00002 0.00007 1.56998 A5 1.60052 -0.00004 -0.00118 0.00005 -0.00114 1.59938 A6 1.56991 0.00000 0.00008 0.00001 0.00007 1.56998 A7 1.54107 0.00005 0.00118 -0.00005 0.00114 1.54221 A8 1.60052 -0.00004 -0.00118 0.00005 -0.00114 1.59938 A9 1.60052 -0.00007 -0.00118 0.00005 -0.00114 1.59938 A10 1.54107 0.00004 0.00118 -0.00005 0.00114 1.54221 A11 1.56991 0.00000 0.00008 0.00002 0.00007 1.56998 A12 1.54107 0.00006 0.00118 -0.00005 0.00114 1.54221 A13 3.13983 0.00000 0.00015 -0.00001 0.00013 3.13996 A14 3.13983 0.00000 0.00015 -0.00004 0.00013 3.13996 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.08217 0.00008 0.00237 -0.00010 0.00227 3.08444 A17 3.20101 -0.00012 -0.00237 0.00009 -0.00227 3.19875 A18 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 -0.00002 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00002 0.00000 -1.57080 D3 1.60051 -0.00004 -0.00118 0.00005 -0.00113 1.59937 D4 -1.54109 -0.00004 -0.00118 0.00005 -0.00113 -1.54222 D5 -1.60051 0.00004 0.00118 -0.00005 0.00113 -1.59937 D6 -1.57080 0.00000 0.00000 -0.00001 0.00000 -1.57080 D7 1.60051 -0.00004 -0.00118 0.00005 -0.00113 1.59937 D8 1.54109 0.00004 0.00118 -0.00005 0.00113 1.54222 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.004526 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-5.337993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.039554 0.000000 2 17 0 0.000000 -0.102119 2.187890 3 17 0 2.187890 -0.102119 0.000000 4 17 0 0.000000 2.149315 0.000000 5 17 0 0.000000 -0.102119 -2.187890 6 9 0 0.000000 -1.674756 0.000000 7 17 0 -2.187890 -0.102119 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.188784 0.000000 3 Cl 2.188784 3.094144 0.000000 4 Cl 2.188869 3.139397 3.139397 0.000000 5 Cl 2.188784 4.375780 3.094144 3.139397 0.000000 6 F 1.635202 2.694448 2.694448 3.824070 2.694448 7 Cl 2.188784 3.094144 4.375780 3.139397 3.094144 6 7 6 F 0.000000 7 Cl 2.694448 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.165814 2 17 0 0.000000 2.187890 -0.228379 3 17 0 -2.187890 0.000000 -0.228379 4 17 0 0.000000 0.000000 2.023055 5 17 0 0.000000 -2.187890 -0.228379 6 9 0 0.000000 0.000000 -1.801015 7 17 0 2.187890 0.000000 -0.228379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9227338 0.9227338 0.7547879 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 979.2286892334 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 7.40D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) 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) = -2798.82097851 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000284540 0.000000000 2 17 0.000000000 -0.000021530 -0.000100744 3 17 -0.000100744 -0.000021530 0.000000000 4 17 0.000000000 0.000320596 0.000000000 5 17 0.000000000 -0.000021530 0.000100744 6 9 0.000000000 0.000050064 0.000000000 7 17 0.000100744 -0.000021530 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320596 RMS 0.000104358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320596 RMS 0.000069242 Search for a local minimum. Step number 8 out of a maximum of 42 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 3 4 5 6 7 8 DE= -6.48D-06 DEPred=-5.34D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.0757D+00 3.1813D-02 Trust test= 1.21D+00 RLast= 1.06D-02 DXMaxT set to 6.40D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.06970 0.07629 0.08482 0.09286 0.09878 Eigenvalues --- 0.11240 0.12607 0.15607 0.18470 0.18470 Eigenvalues --- 0.18470 0.18701 0.19455 0.22031 0.31726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.26523930D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42452 -0.50860 0.08408 Iteration 1 RMS(Cart)= 0.00055126 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000140 ClnCor: largest displacement from symmetrization is 7.39D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13620 -0.00010 0.00006 -0.00063 -0.00056 4.13564 R2 4.13620 -0.00010 0.00006 -0.00063 -0.00056 4.13564 R3 4.13636 0.00032 0.00300 0.00050 0.00349 4.13985 R4 4.13620 -0.00010 0.00006 -0.00063 -0.00056 4.13564 R5 3.09008 -0.00005 -0.00084 0.00038 -0.00046 3.08962 R6 4.13620 -0.00010 0.00006 -0.00063 -0.00056 4.13564 A1 1.56998 0.00000 0.00000 0.00001 0.00001 1.56999 A2 1.59938 0.00002 -0.00005 -0.00005 -0.00010 1.59928 A3 1.54221 -0.00002 0.00005 0.00005 0.00010 1.54231 A4 1.56998 0.00000 0.00000 0.00001 0.00001 1.56999 A5 1.59938 0.00002 -0.00005 -0.00005 -0.00010 1.59928 A6 1.56998 0.00000 0.00000 0.00000 0.00001 1.56999 A7 1.54221 -0.00002 0.00005 0.00005 0.00010 1.54231 A8 1.59938 0.00002 -0.00005 -0.00005 -0.00010 1.59928 A9 1.59938 0.00003 -0.00005 -0.00005 -0.00010 1.59928 A10 1.54221 -0.00002 0.00005 0.00005 0.00010 1.54231 A11 1.56998 0.00000 0.00000 0.00000 0.00001 1.56999 A12 1.54221 -0.00003 0.00005 0.00005 0.00010 1.54231 A13 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 A14 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.08444 -0.00003 0.00010 0.00010 0.00021 3.08464 A17 3.19875 0.00005 -0.00010 -0.00010 -0.00021 3.19854 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.59937 0.00002 -0.00005 -0.00005 -0.00010 1.59927 D4 -1.54222 0.00002 -0.00005 -0.00005 -0.00010 -1.54232 D5 -1.59937 -0.00002 0.00005 0.00005 0.00010 -1.59927 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.59937 0.00002 -0.00005 -0.00005 -0.00010 1.59927 D8 1.54222 -0.00002 0.00005 0.00005 0.00010 1.54232 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.002674 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-6.250754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.039986 0.000000 2 17 0 0.000000 -0.102318 2.187599 3 17 0 2.187599 -0.102318 0.000000 4 17 0 0.000000 2.150730 0.000000 5 17 0 0.000000 -0.102318 -2.187599 6 9 0 0.000000 -1.674944 0.000000 7 17 0 -2.187599 -0.102318 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.188487 0.000000 3 Cl 2.188487 3.093733 0.000000 4 Cl 2.190716 3.140353 3.140353 0.000000 5 Cl 2.188487 4.375199 3.093733 3.140353 0.000000 6 F 1.634958 2.694206 2.694206 3.825674 2.694206 7 Cl 2.188487 3.093733 4.375199 3.140353 3.093733 6 7 6 F 0.000000 7 Cl 2.694206 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.166264 2 17 0 0.000000 2.187599 -0.228595 3 17 0 -2.187599 0.000000 -0.228595 4 17 0 0.000000 0.000000 2.024452 5 17 0 0.000000 -2.187599 -0.228595 6 9 0 0.000000 0.000000 -1.801222 7 17 0 2.187599 0.000000 -0.228595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9224952 0.9224952 0.7549883 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 979.1940224291 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 7.40D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) 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) = -2798.82097928 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000017426 0.000000000 2 17 0.000000000 -0.000003527 -0.000050954 3 17 -0.000050954 -0.000003527 0.000000000 4 17 0.000000000 0.000035281 0.000000000 5 17 0.000000000 -0.000003527 0.000050954 6 9 0.000000000 -0.000038598 0.000000000 7 17 0.000050954 -0.000003527 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050954 RMS 0.000025330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050833 RMS 0.000020468 Search for a local minimum. Step number 9 out of a maximum of 42 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 3 4 5 6 7 8 9 DE= -7.68D-07 DEPred=-6.25D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.73D-03 DXMaxT set to 6.40D-01 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.06687 0.07626 0.08482 0.09236 0.09878 Eigenvalues --- 0.11060 0.12607 0.15093 0.17466 0.18470 Eigenvalues --- 0.18470 0.18470 0.18705 0.21824 0.31859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.50430418D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71995 -0.99197 0.31601 -0.04399 Iteration 1 RMS(Cart)= 0.00019150 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.30D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13564 -0.00005 -0.00046 -0.00001 -0.00047 4.13517 R2 4.13564 -0.00005 -0.00046 -0.00001 -0.00047 4.13517 R3 4.13985 0.00004 0.00051 -0.00002 0.00049 4.14034 R4 4.13564 -0.00005 -0.00046 -0.00001 -0.00047 4.13517 R5 3.08962 0.00004 0.00023 -0.00003 0.00020 3.08983 R6 4.13564 -0.00005 -0.00046 -0.00001 -0.00047 4.13517 A1 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A2 1.59928 0.00000 0.00001 0.00000 0.00001 1.59929 A3 1.54231 0.00000 -0.00001 0.00000 -0.00001 1.54230 A4 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A5 1.59928 0.00000 0.00001 0.00000 0.00001 1.59929 A6 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A7 1.54231 0.00000 -0.00001 0.00000 -0.00001 1.54230 A8 1.59928 0.00000 0.00001 0.00000 0.00001 1.59929 A9 1.59928 0.00001 0.00001 0.00000 0.00001 1.59929 A10 1.54231 0.00000 -0.00001 0.00000 -0.00001 1.54230 A11 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A12 1.54231 -0.00001 -0.00001 0.00000 -0.00001 1.54230 A13 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 A14 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.08464 -0.00001 -0.00002 0.00000 -0.00002 3.08463 A17 3.19854 0.00001 0.00002 0.00000 0.00002 3.19856 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.59927 0.00000 0.00001 0.00000 0.00001 1.59928 D4 -1.54232 0.00000 0.00001 0.00000 0.00001 -1.54231 D5 -1.59927 0.00000 -0.00001 0.00000 -0.00001 -1.59928 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.59927 0.00000 0.00001 0.00000 0.00001 1.59928 D8 1.54232 0.00000 -0.00001 0.00000 -0.00001 1.54231 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.135221D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1885 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1885 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1907 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1885 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.635 -DE/DX = 0.0 ! ! R6 R(1,7) 2.1885 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.9535 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.6321 -DE/DX = 0.0 ! ! A3 A(2,1,6) 88.3679 -DE/DX = 0.0 ! ! A4 A(2,1,7) 89.9535 -DE/DX = 0.0 ! ! A5 A(3,1,4) 91.6321 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.9535 -DE/DX = 0.0 ! ! A7 A(3,1,6) 88.3679 -DE/DX = 0.0 ! ! A8 A(4,1,5) 91.6321 -DE/DX = 0.0 ! ! A9 A(4,1,7) 91.6321 -DE/DX = 0.0 ! ! A10 A(5,1,6) 88.3679 -DE/DX = 0.0 ! ! A11 A(5,1,7) 89.9535 -DE/DX = 0.0 ! ! A12 A(6,1,7) 88.3679 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 179.907 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 179.907 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 176.7371 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 183.2629 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 91.6314 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -88.3686 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -91.6314 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 91.6314 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 88.3686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.039986 0.000000 2 17 0 0.000000 -0.102318 2.187599 3 17 0 2.187599 -0.102318 0.000000 4 17 0 0.000000 2.150730 0.000000 5 17 0 0.000000 -0.102318 -2.187599 6 9 0 0.000000 -1.674944 0.000000 7 17 0 -2.187599 -0.102318 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.188487 0.000000 3 Cl 2.188487 3.093733 0.000000 4 Cl 2.190716 3.140353 3.140353 0.000000 5 Cl 2.188487 4.375199 3.093733 3.140353 0.000000 6 F 1.634958 2.694206 2.694206 3.825674 2.694206 7 Cl 2.188487 3.093733 4.375199 3.140353 3.093733 6 7 6 F 0.000000 7 Cl 2.694206 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.166264 2 17 0 0.000000 2.187599 -0.228595 3 17 0 -2.187599 0.000000 -0.228595 4 17 0 0.000000 0.000000 2.024452 5 17 0 0.000000 -2.187599 -0.228595 6 9 0 0.000000 0.000000 -1.801222 7 17 0 2.187599 0.000000 -0.228595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9224952 0.9224952 0.7549883 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (B1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B1) (A1) (B2) (A2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59279-101.58843-101.58843-101.58843-101.58843 Alpha occ. eigenvalues -- -89.22074 -24.76566 -9.51037 -9.50614 -9.50613 Alpha occ. eigenvalues -- -9.50613 -9.50611 -8.24636 -7.27609 -7.27190 Alpha occ. eigenvalues -- -7.27186 -7.27186 -7.27186 -7.26329 -7.26329 Alpha occ. eigenvalues -- -7.25907 -7.25906 -7.25906 -7.25906 -7.25901 Alpha occ. eigenvalues -- -7.25900 -7.25900 -7.25899 -6.21121 -6.20935 Alpha occ. eigenvalues -- -6.20935 -1.27502 -0.98633 -0.87344 -0.87344 Alpha occ. eigenvalues -- -0.85423 -0.83732 -0.75543 -0.59663 -0.56822 Alpha occ. eigenvalues -- -0.56822 -0.46781 -0.46781 -0.42259 -0.40692 Alpha occ. eigenvalues -- -0.38375 -0.37914 -0.37914 -0.36033 -0.35333 Alpha occ. eigenvalues -- -0.35333 -0.35085 -0.33362 -0.33362 -0.32200 Alpha virt. eigenvalues -- -0.24313 -0.12588 -0.12588 -0.05737 0.24522 Alpha virt. eigenvalues -- 0.30795 0.30795 0.31661 0.34566 0.34792 Alpha virt. eigenvalues -- 0.34865 0.36396 0.36396 0.37360 0.37360 Alpha virt. eigenvalues -- 0.38211 0.40624 0.47759 0.48001 0.48001 Alpha virt. eigenvalues -- 0.49470 0.49707 0.49707 0.53247 0.54631 Alpha virt. eigenvalues -- 0.54631 0.55682 0.56163 0.59434 0.60878 Alpha virt. eigenvalues -- 0.65048 0.65048 0.68068 0.80531 0.80937 Alpha virt. eigenvalues -- 0.80937 0.82901 0.83111 0.83203 0.83564 Alpha virt. eigenvalues -- 0.83564 0.84032 0.85208 0.85208 0.86540 Alpha virt. eigenvalues -- 0.86540 0.87074 0.87389 0.87690 0.87954 Alpha virt. eigenvalues -- 0.96968 0.96968 0.97893 1.14583 1.17134 Alpha virt. eigenvalues -- 1.17134 1.18952 1.23773 1.24713 1.35129 Alpha virt. eigenvalues -- 1.35129 1.77864 1.84572 1.91048 1.91048 Alpha virt. eigenvalues -- 2.01689 2.58837 3.79320 4.09994 4.22145 Alpha virt. eigenvalues -- 4.22145 4.22184 4.24644 4.76272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.003549 0.119031 0.119031 0.116970 0.119031 0.014150 2 Cl 0.119031 17.105421 -0.069344 -0.056761 0.007705 -0.020832 3 Cl 0.119031 -0.069344 17.105421 -0.056761 -0.069344 -0.020832 4 Cl 0.116970 -0.056761 -0.056761 17.131212 -0.056761 0.003681 5 Cl 0.119031 0.007705 -0.069344 -0.056761 17.105421 -0.020832 6 F 0.014150 -0.020832 -0.020832 0.003681 -0.020832 9.366377 7 Cl 0.119031 -0.069344 0.007705 -0.056761 -0.069344 -0.020832 7 1 S 0.119031 2 Cl -0.069344 3 Cl 0.007705 4 Cl -0.056761 5 Cl -0.069344 6 F -0.020832 7 Cl 17.105421 Mulliken charges: 1 1 S 0.389207 2 Cl -0.015877 3 Cl -0.015877 4 Cl -0.024822 5 Cl -0.015877 6 F -0.300879 7 Cl -0.015877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.389207 2 Cl -0.015877 3 Cl -0.015877 4 Cl -0.024822 5 Cl -0.015877 6 F -0.300879 7 Cl -0.015877 Electronic spatial extent (au): = 1710.1296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3314 Tot= 0.3314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5696 YY= -80.5696 ZZ= -81.8867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4390 YY= 0.4390 ZZ= -0.8781 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6805 XYY= 0.0000 XXY= 0.0000 XXZ= -4.0216 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0216 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.2876 YYYY= -740.2876 ZZZZ= -475.2948 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -274.5366 XXZZ= -221.9531 YYZZ= -221.9531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.791940224291D+02 E-N=-8.606929263396D+03 KE= 2.790093320650D+03 Symmetry A1 KE= 1.602513973193D+03 Symmetry A2 KE= 9.167165368943D+01 Symmetry B1 KE= 5.479538468835D+02 Symmetry B2 KE= 5.479538468835D+02 B after Tr= 0.000000 0.065193 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=2.18848726 B2=2.18848726 B3=2.19071623 B4=2.18848726 B5=1.63495805 B6=2.18848726 A1=89.95352177 A2=91.63209266 A3=89.95352177 A4=88.36790734 A5=89.95352177 D1=-91.63143091 D2=-176.73713818 D3=88.36856909 D4=176.73713818 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl5F1S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl5F\\0,1\S,0.,- 0.0399864045,0.\Cl,0.,-0.1023178889,2.1875994356\Cl,2.1875994356,-0.10 23178889,0.\Cl,0.,2.150729829,0.\Cl,0.,-0.1023178889,-2.1875994356\F,0 .,-1.6749444594,0.\Cl,-2.1875994356,-0.1023178889,0.\\Version=EM64L-G0 9RevD.01\State=1-A1\HF=-2798.8209793\RMSD=8.336e-09\RMSF=2.533e-05\Dip ole=0.,0.130381,0.\Quadrupole=0.3264083,-0.6528167,0.3264083,0.,0.,0.\ PG=C04V [C4(F1S1Cl1),2SGV(Cl2)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 3 minutes 27.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:39:14 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/402296/Gau-21785.chk" ----- SCl5F ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,-0.0399864045,0. Cl,0,0.,-0.1023178889,2.1875994356 Cl,0,2.1875994356,-0.1023178889,0. Cl,0,0.,2.150729829,0. Cl,0,0.,-0.1023178889,-2.1875994356 F,0,0.,-1.6749444594,0. Cl,0,-2.1875994356,-0.1023178889,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1907 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.1885 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.635 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.1885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.9535 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.6321 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 88.3679 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 89.9535 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 91.6321 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.9535 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 88.3679 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 91.6321 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 91.6321 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 88.3679 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 89.9535 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 88.3679 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 179.907 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 179.907 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 176.7371 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 183.2629 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 91.6314 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -88.3686 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -91.6314 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 91.6314 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 88.3686 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 16 0 0.000000 -0.039986 0.000000 2 17 0 0.000000 -0.102318 2.187599 3 17 0 2.187599 -0.102318 0.000000 4 17 0 0.000000 2.150730 0.000000 5 17 0 0.000000 -0.102318 -2.187599 6 9 0 0.000000 -1.674944 0.000000 7 17 0 -2.187599 -0.102318 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.188487 0.000000 3 Cl 2.188487 3.093733 0.000000 4 Cl 2.190716 3.140353 3.140353 0.000000 5 Cl 2.188487 4.375199 3.093733 3.140353 0.000000 6 F 1.634958 2.694206 2.694206 3.825674 2.694206 7 Cl 2.188487 3.093733 4.375199 3.140353 3.093733 6 7 6 F 0.000000 7 Cl 2.694206 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.166264 2 17 0 0.000000 2.187599 -0.228595 3 17 0 -2.187599 0.000000 -0.228595 4 17 0 0.000000 0.000000 2.024452 5 17 0 0.000000 -2.187599 -0.228595 6 9 0 0.000000 0.000000 -1.801222 7 17 0 2.187599 0.000000 -0.228595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9224952 0.9224952 0.7549883 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 979.1940224291 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 129 RedAO= T EigKep= 7.40D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/402296/Gau-21785.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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (B1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B1) (A1) (B2) (A2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) 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) = -2798.82097928 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 129 NOA= 55 NOB= 55 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.11281189D+02 **** Warning!!: The smallest alpha delta epsilon is 0.78865837D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.71D-14 6.67D-09 XBig12= 1.42D+02 8.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.71D-14 6.67D-09 XBig12= 2.17D+01 1.30D+00. 15 vectors produced by pass 2 Test12= 2.71D-14 6.67D-09 XBig12= 2.13D+00 7.46D-01. 15 vectors produced by pass 3 Test12= 2.71D-14 6.67D-09 XBig12= 1.24D-01 1.19D-01. 15 vectors produced by pass 4 Test12= 2.71D-14 6.67D-09 XBig12= 1.69D-03 9.03D-03. 15 vectors produced by pass 5 Test12= 2.71D-14 6.67D-09 XBig12= 1.07D-05 7.89D-04. 15 vectors produced by pass 6 Test12= 2.71D-14 6.67D-09 XBig12= 3.36D-08 6.02D-05. 10 vectors produced by pass 7 Test12= 2.71D-14 6.67D-09 XBig12= 1.25D-10 3.63D-06. 5 vectors produced by pass 8 Test12= 2.71D-14 6.67D-09 XBig12= 3.52D-13 1.37D-07. 2 vectors produced by pass 9 Test12= 2.71D-14 6.67D-09 XBig12= 9.87D-16 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 122 with 15 vectors. Isotropic polarizability for W= 0.000000 88.08 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) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (B1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B1) (A1) (B2) (A2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59279-101.58843-101.58843-101.58843-101.58843 Alpha occ. eigenvalues -- -89.22074 -24.76566 -9.51037 -9.50614 -9.50613 Alpha occ. eigenvalues -- -9.50613 -9.50611 -8.24636 -7.27609 -7.27190 Alpha occ. eigenvalues -- -7.27186 -7.27186 -7.27186 -7.26329 -7.26329 Alpha occ. eigenvalues -- -7.25907 -7.25906 -7.25906 -7.25906 -7.25901 Alpha occ. eigenvalues -- -7.25900 -7.25900 -7.25899 -6.21121 -6.20935 Alpha occ. eigenvalues -- -6.20935 -1.27502 -0.98633 -0.87344 -0.87344 Alpha occ. eigenvalues -- -0.85423 -0.83732 -0.75543 -0.59663 -0.56822 Alpha occ. eigenvalues -- -0.56822 -0.46781 -0.46781 -0.42259 -0.40692 Alpha occ. eigenvalues -- -0.38375 -0.37914 -0.37914 -0.36033 -0.35333 Alpha occ. eigenvalues -- -0.35333 -0.35085 -0.33362 -0.33362 -0.32200 Alpha virt. eigenvalues -- -0.24313 -0.12588 -0.12588 -0.05737 0.24522 Alpha virt. eigenvalues -- 0.30795 0.30795 0.31661 0.34566 0.34792 Alpha virt. eigenvalues -- 0.34865 0.36396 0.36396 0.37360 0.37360 Alpha virt. eigenvalues -- 0.38211 0.40624 0.47759 0.48001 0.48001 Alpha virt. eigenvalues -- 0.49470 0.49707 0.49707 0.53247 0.54631 Alpha virt. eigenvalues -- 0.54631 0.55682 0.56163 0.59434 0.60878 Alpha virt. eigenvalues -- 0.65048 0.65048 0.68068 0.80531 0.80937 Alpha virt. eigenvalues -- 0.80937 0.82901 0.83111 0.83203 0.83564 Alpha virt. eigenvalues -- 0.83564 0.84032 0.85208 0.85208 0.86540 Alpha virt. eigenvalues -- 0.86540 0.87074 0.87389 0.87690 0.87954 Alpha virt. eigenvalues -- 0.96968 0.96968 0.97893 1.14583 1.17134 Alpha virt. eigenvalues -- 1.17134 1.18952 1.23773 1.24713 1.35129 Alpha virt. eigenvalues -- 1.35129 1.77864 1.84572 1.91048 1.91048 Alpha virt. eigenvalues -- 2.01689 2.58837 3.79320 4.09994 4.22145 Alpha virt. eigenvalues -- 4.22145 4.22184 4.24644 4.76272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.003548 0.119031 0.119031 0.116971 0.119031 0.014150 2 Cl 0.119031 17.105421 -0.069344 -0.056761 0.007705 -0.020832 3 Cl 0.119031 -0.069344 17.105421 -0.056761 -0.069344 -0.020832 4 Cl 0.116971 -0.056761 -0.056761 17.131212 -0.056761 0.003681 5 Cl 0.119031 0.007705 -0.069344 -0.056761 17.105421 -0.020832 6 F 0.014150 -0.020832 -0.020832 0.003681 -0.020832 9.366377 7 Cl 0.119031 -0.069344 0.007705 -0.056761 -0.069344 -0.020832 7 1 S 0.119031 2 Cl -0.069344 3 Cl 0.007705 4 Cl -0.056761 5 Cl -0.069344 6 F -0.020832 7 Cl 17.105421 Mulliken charges: 1 1 S 0.389207 2 Cl -0.015877 3 Cl -0.015877 4 Cl -0.024821 5 Cl -0.015877 6 F -0.300879 7 Cl -0.015877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.389207 2 Cl -0.015877 3 Cl -0.015877 4 Cl -0.024821 5 Cl -0.015877 6 F -0.300879 7 Cl -0.015877 APT charges: 1 1 S 2.543311 2 Cl -0.384809 3 Cl -0.384809 4 Cl -0.395974 5 Cl -0.384809 6 F -0.608101 7 Cl -0.384809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.543311 2 Cl -0.384809 3 Cl -0.384809 4 Cl -0.395974 5 Cl -0.384809 6 F -0.608101 7 Cl -0.384809 Electronic spatial extent (au): = 1710.1296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3314 Tot= 0.3314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5696 YY= -80.5696 ZZ= -81.8867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4390 YY= 0.4390 ZZ= -0.8780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6805 XYY= 0.0000 XXY= 0.0000 XXZ= -4.0216 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0216 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.2876 YYYY= -740.2876 ZZZZ= -475.2947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -274.5365 XXZZ= -221.9531 YYZZ= -221.9531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.791940224291D+02 E-N=-8.606929264746D+03 KE= 2.790093321304D+03 Symmetry A1 KE= 1.602513973303D+03 Symmetry A2 KE= 9.167165406188D+01 Symmetry B1 KE= 5.479538469697D+02 Symmetry B2 KE= 5.479538469697D+02 Exact polarizability: 96.144 0.000 96.144 0.000 0.000 71.960 Approx polarizability: 168.760 0.000 168.760 0.000 0.000 129.370 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 --- -20.8464 -9.6690 -9.6690 0.0039 0.0046 0.0050 Low frequencies --- 140.4697 168.7772 168.7772 Diagonal vibrational polarizability: 38.8638499 38.8638499 17.2339197 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 B2 E E Frequencies -- 140.4697 168.7772 168.7772 Red. masses -- 34.9689 32.5660 32.5660 Frc consts -- 0.4065 0.5466 0.5466 IR Inten -- 0.0000 0.0604 0.0604 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 0.00 2 17 0.00 0.02 0.50 0.47 0.00 0.00 -0.01 -0.05 -0.21 3 17 0.02 0.00 -0.50 -0.05 0.01 0.21 0.00 0.47 0.00 4 17 0.00 0.00 0.00 -0.56 -0.01 0.00 0.01 -0.56 0.00 5 17 0.00 -0.02 0.50 0.47 0.00 0.00 -0.01 -0.05 0.21 6 9 0.00 0.00 0.00 -0.39 -0.01 0.00 0.01 -0.39 0.00 7 17 -0.02 0.00 -0.50 -0.05 0.01 -0.21 0.00 0.47 0.00 4 5 6 B1 E E Frequencies -- 230.4707 236.9699 236.9699 Red. masses -- 34.9689 32.3707 32.3707 Frc consts -- 1.0944 1.0710 1.0710 IR Inten -- 0.0000 0.0803 0.0803 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.18 0.00 -0.18 0.00 0.00 2 17 0.50 0.00 0.00 -0.01 -0.33 0.32 0.29 -0.01 0.01 3 17 0.00 -0.50 0.00 0.01 0.29 0.01 -0.33 0.01 -0.32 4 17 0.00 0.00 0.00 -0.01 0.47 0.00 0.47 0.01 0.00 5 17 -0.50 0.00 0.00 -0.01 -0.33 -0.32 0.29 -0.01 -0.01 6 9 0.00 0.00 0.00 0.01 -0.40 0.00 -0.40 -0.01 0.00 7 17 0.00 0.50 0.00 0.01 0.29 -0.01 -0.33 0.01 0.32 7 8 9 B2 A1 A1 Frequencies -- 248.9354 255.9672 290.5424 Red. masses -- 34.9689 34.3857 33.6219 Frc consts -- 1.2767 1.3274 1.6722 IR Inten -- 0.0000 0.8028 3.9066 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.20 2 17 0.00 0.50 -0.02 0.00 -0.10 -0.26 0.00 -0.46 0.09 3 17 0.50 0.00 0.02 0.10 0.00 -0.26 0.46 0.00 0.09 4 17 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 -0.03 5 17 0.00 -0.50 -0.02 0.00 0.10 -0.26 0.00 0.46 0.09 6 9 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.28 7 17 -0.50 0.00 0.02 -0.10 0.00 -0.26 -0.46 0.00 0.09 10 11 12 E E A1 Frequencies -- 322.2620 322.2620 349.2678 Red. masses -- 24.6231 24.6231 27.3953 Frc consts -- 1.5066 1.5066 1.9690 IR Inten -- 11.2872 11.2872 35.1837 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.09 0.00 0.09 -0.12 0.00 0.00 0.00 0.55 2 17 -0.06 0.23 0.10 0.05 0.29 0.12 0.00 -0.12 -0.11 3 17 0.29 -0.05 -0.12 -0.23 -0.06 0.10 0.12 0.00 -0.11 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 5 17 -0.06 0.23 -0.10 0.05 0.29 -0.12 0.00 0.12 -0.11 6 9 -0.63 -0.50 0.00 0.50 -0.63 0.00 0.00 0.00 0.65 7 17 0.29 -0.05 0.12 -0.23 -0.06 -0.10 -0.12 0.00 -0.11 13 14 15 E E A1 Frequencies -- 446.0187 446.0187 740.8248 Red. masses -- 29.5906 29.5906 23.0531 Frc consts -- 3.4682 3.4682 7.4544 IR Inten -- 264.9619 264.9619 161.0510 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.86 0.00 0.86 -0.01 0.00 0.00 0.00 0.56 2 17 0.00 -0.14 0.05 -0.08 0.00 0.00 0.00 0.01 -0.01 3 17 0.00 -0.08 0.00 -0.14 0.00 -0.05 -0.01 0.00 -0.01 4 17 0.00 -0.09 0.00 -0.09 0.00 0.00 0.00 0.00 -0.03 5 17 0.00 -0.14 -0.05 -0.08 0.00 0.00 0.00 -0.01 -0.01 6 9 0.00 -0.45 0.00 -0.45 0.00 0.00 0.00 0.00 -0.83 7 17 0.00 -0.08 0.00 -0.14 0.00 0.05 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 225.81474 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1956.369147 1956.369147 2390.422778 X 0.976522 0.215417 0.000000 Y -0.215417 0.976522 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04427 0.04427 0.03623 Rotational constants (GHZ): 0.92250 0.92250 0.75499 Zero-point vibrational energy 27541.2 (Joules/Mol) 6.58251 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.10 242.83 242.83 331.60 340.95 (Kelvin) 340.95 358.16 368.28 418.03 463.66 463.66 502.52 641.72 641.72 1065.88 Zero-point correction= 0.010490 (Hartree/Particle) Thermal correction to Energy= 0.019908 Thermal correction to Enthalpy= 0.020852 Thermal correction to Gibbs Free Energy= -0.023691 Sum of electronic and zero-point Energies= -2798.810489 Sum of electronic and thermal Energies= -2798.801071 Sum of electronic and thermal Enthalpies= -2798.800127 Sum of electronic and thermal Free Energies= -2798.844670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.492 30.538 93.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.146 Rotational 0.889 2.981 27.838 Vibrational 10.715 24.577 23.764 Vibration 1 0.615 1.913 2.797 Vibration 2 0.625 1.881 2.449 Vibration 3 0.625 1.881 2.449 Vibration 4 0.652 1.794 1.875 Vibration 5 0.656 1.784 1.826 Vibration 6 0.656 1.784 1.826 Vibration 7 0.662 1.765 1.738 Vibration 8 0.666 1.753 1.689 Vibration 9 0.687 1.691 1.471 Vibration 10 0.707 1.631 1.299 Vibration 11 0.707 1.631 1.299 Vibration 12 0.727 1.577 1.169 Vibration 13 0.805 1.370 0.808 Vibration 14 0.805 1.370 0.808 Q Log10(Q) Ln(Q) Total Bot 0.788686D+11 10.896904 25.091049 Total V=0 0.527124D+16 15.721912 36.201041 Vib (Bot) 0.218447D-02 -2.660654 -6.126382 Vib (Bot) 1 0.144736D+01 0.160576 0.369740 Vib (Bot) 2 0.119451D+01 0.077190 0.177737 Vib (Bot) 3 0.119451D+01 0.077190 0.177737 Vib (Bot) 4 0.854416D+00 -0.068331 -0.157337 Vib (Bot) 5 0.828587D+00 -0.081662 -0.188034 Vib (Bot) 6 0.828587D+00 -0.081662 -0.188034 Vib (Bot) 7 0.784420D+00 -0.105451 -0.242810 Vib (Bot) 8 0.760310D+00 -0.119009 -0.274029 Vib (Bot) 9 0.658000D+00 -0.181774 -0.418551 Vib (Bot) 10 0.582531D+00 -0.234681 -0.540372 Vib (Bot) 11 0.582531D+00 -0.234681 -0.540372 Vib (Bot) 12 0.528498D+00 -0.276957 -0.637717 Vib (Bot) 13 0.385724D+00 -0.413723 -0.952633 Vib (Bot) 14 0.385724D+00 -0.413723 -0.952633 Vib (V=0) 0.146000D+03 2.164354 4.983610 Vib (V=0) 1 0.203129D+01 0.307772 0.708670 Vib (V=0) 2 0.179493D+01 0.254049 0.584969 Vib (V=0) 3 0.179493D+01 0.254049 0.584969 Vib (V=0) 4 0.148996D+01 0.173175 0.398751 Vib (V=0) 5 0.146776D+01 0.166655 0.383736 Vib (V=0) 6 0.146776D+01 0.166655 0.383736 Vib (V=0) 7 0.143022D+01 0.155404 0.357831 Vib (V=0) 8 0.140998D+01 0.149214 0.343579 Vib (V=0) 9 0.132642D+01 0.122680 0.282481 Vib (V=0) 10 0.126769D+01 0.103012 0.237194 Vib (V=0) 11 0.126769D+01 0.103012 0.237194 Vib (V=0) 12 0.122754D+01 0.089034 0.205009 Vib (V=0) 13 0.113149D+01 0.053652 0.123538 Vib (V=0) 14 0.113149D+01 0.053652 0.123538 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133378D+09 8.125084 18.708696 Rotational 0.270691D+06 5.432475 12.508735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000017542 0.000000000 2 17 0.000000000 -0.000003553 -0.000050951 3 17 -0.000050951 -0.000003553 0.000000000 4 17 0.000000000 0.000035250 0.000000000 5 17 0.000000000 -0.000003553 0.000050951 6 9 0.000000000 -0.000038581 0.000000000 7 17 0.000050951 -0.000003553 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050951 RMS 0.000025329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050829 RMS 0.000020467 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 --- 0.05117 0.05392 0.06582 0.08171 0.08388 Eigenvalues --- 0.08649 0.10703 0.11511 0.13013 0.13998 Eigenvalues --- 0.14697 0.17645 0.23433 0.23789 0.26255 Angle between quadratic step and forces= 13.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.45D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13564 -0.00005 0.00000 -0.00047 -0.00047 4.13517 R2 4.13564 -0.00005 0.00000 -0.00047 -0.00047 4.13517 R3 4.13985 0.00004 0.00000 0.00047 0.00047 4.14032 R4 4.13564 -0.00005 0.00000 -0.00047 -0.00047 4.13517 R5 3.08962 0.00004 0.00000 0.00020 0.00020 3.08982 R6 4.13564 -0.00005 0.00000 -0.00047 -0.00047 4.13517 A1 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A2 1.59928 0.00000 0.00000 0.00001 0.00001 1.59929 A3 1.54231 0.00000 0.00000 -0.00001 -0.00001 1.54230 A4 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A5 1.59928 0.00000 0.00000 0.00001 0.00001 1.59929 A6 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A7 1.54231 0.00000 0.00000 -0.00001 -0.00001 1.54230 A8 1.59928 0.00000 0.00000 0.00001 0.00001 1.59929 A9 1.59928 0.00001 0.00000 0.00001 0.00001 1.59929 A10 1.54231 0.00000 0.00000 -0.00001 -0.00001 1.54230 A11 1.56999 0.00000 0.00000 0.00000 0.00000 1.56998 A12 1.54231 -0.00001 0.00000 -0.00001 -0.00001 1.54230 A13 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 A14 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.08464 -0.00001 0.00000 -0.00002 -0.00002 3.08463 A17 3.19854 0.00001 0.00000 0.00002 0.00002 3.19856 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.59927 0.00000 0.00000 0.00001 0.00001 1.59928 D4 -1.54232 0.00000 0.00000 0.00001 0.00001 -1.54231 D5 -1.59927 0.00000 0.00000 -0.00001 -0.00001 -1.59928 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.59927 0.00000 0.00000 0.00001 0.00001 1.59928 D8 1.54232 0.00000 0.00000 -0.00001 -0.00001 1.54231 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-6.056193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1885 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1885 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1907 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1885 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.635 -DE/DX = 0.0 ! ! R6 R(1,7) 2.1885 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.9535 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.6321 -DE/DX = 0.0 ! ! A3 A(2,1,6) 88.3679 -DE/DX = 0.0 ! ! A4 A(2,1,7) 89.9535 -DE/DX = 0.0 ! ! A5 A(3,1,4) 91.6321 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.9535 -DE/DX = 0.0 ! ! A7 A(3,1,6) 88.3679 -DE/DX = 0.0 ! ! A8 A(4,1,5) 91.6321 -DE/DX = 0.0 ! ! A9 A(4,1,7) 91.6321 -DE/DX = 0.0 ! ! A10 A(5,1,6) 88.3679 -DE/DX = 0.0 ! ! A11 A(5,1,7) 89.9535 -DE/DX = 0.0 ! ! A12 A(6,1,7) 88.3679 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 179.907 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 179.907 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 176.7371 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 183.2629 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 91.6314 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -88.3686 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -91.6314 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 91.6314 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 88.3686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl5F1S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\SCl5F\\0,1\S,0.,-0.0399864045,0.\Cl,0.,-0.1023178889,2.18759943 56\Cl,2.1875994356,-0.1023178889,0.\Cl,0.,2.150729829,0.\Cl,0.,-0.1023 178889,-2.1875994356\F,0.,-1.6749444594,0.\Cl,-2.1875994356,-0.1023178 889,0.\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2798.8209793\RMSD=5.69 0e-09\RMSF=2.533e-05\ZeroPoint=0.0104899\Thermal=0.0199079\Dipole=0.,0 .1303835,0.\DipoleDeriv=2.7201596,0.,0.,0.,2.1896139,0.,0.,0.,2.720159 6,-0.219038,0.,0.,0.,-0.1543679,0.0796185,0.,0.0743994,-0.7810209,-0.7 810209,0.0743994,0.,0.0796185,-0.1543679,0.,0.,0.,-0.219038,-0.231474, 0.,0.,0.,-0.7249747,0.,0.,0.,-0.2314739,-0.219038,0.,0.,0.,-0.1543679, -0.0796185,0.,-0.0743994,-0.7810209,-0.4885677,0.,0.,0.,-0.8471676,0., 0.,0.,-0.4885677,-0.7810209,-0.0743994,0.,-0.0796185,-0.1543679,0.,0., 0.,-0.219038\Polar=96.1436527,0.,71.9598229,0.,0.,96.1436528\PG=C04V [ C4(F1S1Cl1),2SGV(Cl2)]\NImag=0\\0.19640697,0.,0.34515396,0.,0.,0.19640 697,-0.02266782,0.,0.,0.03626383,0.,-0.02192563,0.00513005,0.,0.031741 49,0.,0.00240724,-0.04059686,0.,0.00028932,0.09147871,-0.04059686,0.00 240724,0.,-0.01086663,0.00064622,0.00829910,0.09147871,0.00513005,-0.0 2192563,0.,-0.00051107,0.00316905,0.00064622,0.00028932,0.03174149,0., 0.,-0.02266782,0.01771671,-0.00051107,-0.01086663,0.,0.,0.03626383,-0. 02584420,0.,0.,0.00254649,0.,0.,-0.00776428,0.01536703,0.,0.03276431,0 .,-0.04570242,0.,0.,-0.00891755,0.00477181,0.00477181,-0.00891755,0.,0 .,0.08998260,0.,0.,-0.02584420,0.,0.01536703,-0.00776428,0.,0.,0.00254 649,0.,0.,0.03276431,-0.02266782,0.,0.,0.00140549,0.,0.,-0.01086663,-0 .00051107,-0.01771671,0.00254649,0.,0.,0.03626383,0.,-0.02192563,-0.00 513005,0.,0.00078395,-0.00104920,0.00064622,0.00316905,0.00051107,0.,- 0.00891755,-0.01536703,0.,0.03174149,0.,-0.00240724,-0.04059686,0.,0.0 0104920,-0.00705013,-0.00829910,-0.00064622,-0.01086663,0.,-0.00477181 ,-0.00776428,0.,-0.00028932,0.09147871,-0.04403340,0.,0.,0.00418526,0. ,0.,-0.01433418,-0.02081347,0.,0.00351546,0.,0.,0.00418526,0.,0.,0.060 81578,0.,-0.21174903,0.,0.,-0.00802037,-0.00771160,-0.00771160,-0.0080 2037,0.,0.,-0.00860999,0.,0.,-0.00802037,0.00771160,0.,0.25244052,0.,0 .,-0.04403340,0.,-0.02081347,-0.01433418,0.,0.,0.00418526,0.,0.,0.0035 1546,0.,0.02081347,-0.01433418,0.,0.,0.06081578,-0.04059686,-0.0024072 4,0.,-0.01086663,-0.00064622,-0.00829910,-0.00705013,0.00104920,0.,-0. 00776428,-0.00477181,0.,-0.01086663,-0.00064622,0.00829910,-0.01433418 ,0.00771160,0.,0.09147871,-0.00513005,-0.02192563,0.,0.00051107,0.0031 6905,0.00064622,-0.00104920,0.00078395,0.,-0.01536703,-0.00891755,0.,0 .00051107,0.00316905,-0.00064622,0.02081347,-0.00802037,0.,-0.00028932 ,0.03174149,0.,0.,-0.02266782,-0.01771671,-0.00051107,-0.01086663,0.,0 .,0.00140549,0.,0.,0.00254649,0.01771671,0.00051107,-0.01086663,0.,0., 0.00418526,0.,0.,0.03626383\\0.,-0.00001754,0.,0.,0.00000355,0.0000509 5,0.00005095,0.00000355,0.,0.,-0.00003525,0.,0.,0.00000355,-0.00005095 ,0.,0.00003858,0.,-0.00005095,0.00000355,0.\\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 1 minutes 30.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:39:27 2019.