Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402297/Gau-4358.inp" -scrdir="/scratch/webmo-13362/402297/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4359. 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; --------------- SCl64F2 (trans) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 Cl 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 9 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 9 0 0.000000 0.000000 -2.210673 6 17 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 F 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 F 2.210673 4.421346 3.126364 3.126364 0.000000 6 Cl 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 Cl 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.210673 3 17 0 0.000000 2.210673 0.000000 4 17 0 -2.210673 0.000000 0.000000 5 9 0 0.000000 0.000000 -2.210673 6 17 0 2.210673 0.000000 0.000000 7 17 0 0.000000 -2.210673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9580934 0.9580934 0.7393104 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 811.0975869074 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.50D-02 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 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 (A1G) (B1G) (EU) (EU) (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (B1G) (EU) (EU) (A2G) (B2U) (EU) (EU) (EG) (EG) (A2U) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (A2U) (B1G) (EG) (EG) (B2U) (EU) (EU) (A2G) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B1G) (B2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B2U) (EU) (EU) (A2G) (A1G) (B1G) (B1G) (EU) (EU) (A1G) (B2G) (EG) (EG) (B2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (A1G) (B1G) (A2G) (EG) (EG) (A2U) (EU) (EU) (B2G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A1G) (A2U) (B1U) (B2G) (B2U) (EG) (EG) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (A2U) (A1G) (A1G) (EU) (EU) (B1G) The electronic state of the initial guess is 1-A1G. 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. 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. EnCoef did 3 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2438.34256246 A.U. after 18 cycles NFock= 18 Conv=0.67D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (A1G) (EU) (EU) (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (EU) (EU) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (B1G) (A1G) (EU) (EU) (EU) (EU) (A2U) (B2U) (EG) (EG) (A2G) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (B1G) (A2G) (B2G) (EG) (EG) (A1G) (B1G) (EU) (EU) (B2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (B1G) (B2G) (A2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (B1U) (B2G) (B2U) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.61306-101.61306-101.61306-101.61306 -89.20730 Alpha occ. eigenvalues -- -24.69420 -24.69420 -9.52953 -9.52952 -9.52952 Alpha occ. eigenvalues -- -9.52949 -8.23685 -7.29571 -7.29569 -7.29568 Alpha occ. eigenvalues -- -7.29568 -7.28262 -7.28261 -7.28261 -7.28261 Alpha occ. eigenvalues -- -7.28204 -7.28203 -7.28203 -7.28202 -6.20006 Alpha occ. eigenvalues -- -6.20006 -6.19973 -1.11712 -1.11296 -0.97736 Alpha occ. eigenvalues -- -0.88356 -0.88356 -0.85405 -0.76766 -0.54814 Alpha occ. eigenvalues -- -0.54814 -0.51102 -0.41925 -0.39877 -0.39877 Alpha occ. eigenvalues -- -0.39723 -0.38564 -0.37548 -0.37548 -0.36966 Alpha occ. eigenvalues -- -0.36966 -0.36912 -0.36441 -0.35772 -0.35772 Alpha occ. eigenvalues -- -0.34089 Alpha virt. eigenvalues -- -0.28185 -0.20730 -0.14333 -0.14333 0.27053 Alpha virt. eigenvalues -- 0.30286 0.30286 0.33401 0.33940 0.35585 Alpha virt. eigenvalues -- 0.36882 0.37292 0.37292 0.38180 0.38180 Alpha virt. eigenvalues -- 0.42952 0.46940 0.47831 0.47831 0.48212 Alpha virt. eigenvalues -- 0.48667 0.52247 0.56437 0.57710 0.57710 Alpha virt. eigenvalues -- 0.59065 0.60691 0.61529 0.61529 0.79037 Alpha virt. eigenvalues -- 0.81344 0.81432 0.81690 0.81690 0.82017 Alpha virt. eigenvalues -- 0.82017 0.82199 0.83061 0.83061 0.83755 Alpha virt. eigenvalues -- 0.84827 0.85646 0.88590 0.88590 0.89963 Alpha virt. eigenvalues -- 1.03240 1.08598 1.08598 1.14848 1.15783 Alpha virt. eigenvalues -- 1.22220 1.24163 1.24163 1.34270 1.34270 Alpha virt. eigenvalues -- 1.62137 1.73328 1.85986 1.85986 1.87205 Alpha virt. eigenvalues -- 1.87388 1.88456 1.89637 1.91217 1.94598 Alpha virt. eigenvalues -- 1.94598 2.05713 3.60391 3.78136 3.84773 Alpha virt. eigenvalues -- 4.12993 4.19748 4.19748 4.21883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.916665 0.118120 0.084006 0.084006 0.118120 0.084006 2 F 0.118120 9.217775 -0.012288 -0.012288 0.000008 -0.012288 3 Cl 0.084006 -0.012288 17.035661 -0.058857 -0.012288 -0.058857 4 Cl 0.084006 -0.012288 -0.058857 17.035661 -0.012288 0.007013 5 F 0.118120 0.000008 -0.012288 -0.012288 9.217775 -0.012288 6 Cl 0.084006 -0.012288 -0.058857 0.007013 -0.012288 17.035661 7 Cl 0.084006 -0.012288 0.007013 -0.058857 -0.012288 -0.058857 7 1 S 0.084006 2 F -0.012288 3 Cl 0.007013 4 Cl -0.058857 5 F -0.012288 6 Cl -0.058857 7 Cl 17.035661 Mulliken charges: 1 1 S 0.511070 2 F -0.286752 3 Cl 0.015609 4 Cl 0.015609 5 F -0.286752 6 Cl 0.015609 7 Cl 0.015609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.511070 2 F -0.286752 3 Cl 0.015609 4 Cl 0.015609 5 F -0.286752 6 Cl 0.015609 7 Cl 0.015609 Electronic spatial extent (au): = 1663.8762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5905 YY= -68.5905 ZZ= -82.0581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4892 YY= 4.4892 ZZ= -8.9784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.4320 YYYY= -710.4320 ZZZZ= -384.6090 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -272.0479 XXZZ= -195.3747 YYZZ= -195.3747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.110975869074D+02 E-N=-7.415339951161D+03 KE= 2.429657792959D+03 Symmetry AG KE= 1.106727437995D+03 Symmetry B1G KE= 9.176256668433D+01 Symmetry B2G KE= 5.225105295382D+01 Symmetry B3G KE= 5.225105295382D+01 Symmetry AU KE= 1.309769338045D-34 Symmetry B1U KE= 2.140366209664D+02 Symmetry B2U KE= 4.563145307028D+02 Symmetry B3U KE= 4.563145307028D+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 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.068755738 3 17 -0.015584152 0.000000000 0.000000000 4 17 0.000000000 -0.015584152 0.000000000 5 9 0.000000000 0.000000000 0.068755738 6 17 0.000000000 0.015584152 0.000000000 7 17 0.015584152 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068755738 RMS 0.022281923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068755738 RMS 0.018050421 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 0.09259 Eigenvalues --- 0.09782 0.09892 0.12615 0.12615 0.18470 Eigenvalues --- 0.18470 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-6.42025672D-02 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.05108996 RMS(Int)= 0.00198380 Iteration 2 RMS(Cart)= 0.00198380 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.83D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.06876 0.00000 -0.20794 -0.20794 3.96963 R2 4.17757 -0.01558 0.00000 -0.02969 -0.02969 4.14788 R3 4.17757 -0.01558 0.00000 -0.02969 -0.02969 4.14788 R4 4.17757 -0.06876 0.00000 -0.20794 -0.20794 3.96963 R5 4.17757 -0.01558 0.00000 -0.02969 -0.02969 4.14788 R6 4.17757 -0.01558 0.00000 -0.02969 -0.02969 4.14788 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.068756 0.000450 NO RMS Force 0.018050 0.000300 NO Maximum Displacement 0.207935 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-2.611517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.100638 3 17 0 2.194962 0.000000 0.000000 4 17 0 0.000000 2.194962 0.000000 5 9 0 0.000000 0.000000 -2.100638 6 17 0 0.000000 -2.194962 0.000000 7 17 0 -2.194962 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 2.100638 0.000000 3 Cl 2.194962 3.038180 0.000000 4 Cl 2.194962 3.038180 3.104145 0.000000 5 F 2.100638 4.201277 3.038180 3.038180 0.000000 6 Cl 2.194962 3.038180 3.104145 4.389924 3.038180 7 Cl 2.194962 3.038180 4.389924 3.104145 3.038180 6 7 6 Cl 0.000000 7 Cl 3.104145 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.100638 3 17 0 0.000000 2.194962 0.000000 4 17 0 -2.194962 0.000000 0.000000 5 9 0 0.000000 0.000000 -2.100638 6 17 0 2.194962 0.000000 0.000000 7 17 0 0.000000 -2.194962 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0015086 1.0015086 0.7499319 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 824.9897983527 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.31D-02 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/402297/Gau-4359.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 (B1G) (A1G) (EU) (EU) (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (EU) (EU) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (B1G) (A1G) (EU) (EU) (EU) (EU) (A2U) (B2U) (EG) (EG) (A2G) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (B1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) 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) = -2438.37368884 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0036 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 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.072437331 3 17 -0.012503110 0.000000000 0.000000000 4 17 0.000000000 -0.012503110 0.000000000 5 9 0.000000000 0.000000000 0.072437331 6 17 0.000000000 0.012503110 0.000000000 7 17 0.012503110 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072437331 RMS 0.023011017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072437331 RMS 0.018641054 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= -3.11D-02 DEPred=-2.61D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01661 0.07634 0.08487 0.08487 0.09259 Eigenvalues --- 0.09782 0.09892 0.12615 0.12615 0.13853 Eigenvalues --- 0.18470 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-1.12864020D-01 EMin=-1.66134736D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05123692 RMS(Int)= 0.03848576 Iteration 2 RMS(Cart)= 0.03848576 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.65D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96963 -0.07244 0.00000 -0.35394 -0.35394 3.61569 R2 4.14788 -0.01250 0.00000 -0.03165 -0.03165 4.11623 R3 4.14788 -0.01250 0.00000 -0.03165 -0.03165 4.11623 R4 3.96963 -0.07244 0.00000 -0.35394 -0.35394 3.61569 R5 4.14788 -0.01250 0.00000 -0.03165 -0.03165 4.11623 R6 4.14788 -0.01250 0.00000 -0.03165 -0.03165 4.11623 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.072437 0.000450 NO RMS Force 0.018641 0.000300 NO Maximum Displacement 0.353943 0.001800 NO RMS Displacement 0.089191 0.001200 NO Predicted change in Energy=-5.484589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.913340 3 17 0 2.178213 0.000000 0.000000 4 17 0 0.000000 2.178213 0.000000 5 9 0 0.000000 0.000000 -1.913340 6 17 0 0.000000 -2.178213 0.000000 7 17 0 -2.178213 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.913340 0.000000 3 Cl 2.178213 2.899221 0.000000 4 Cl 2.178213 2.899221 3.080458 0.000000 5 F 1.913340 3.826680 2.899221 2.899221 0.000000 6 Cl 2.178213 2.899221 3.080458 4.356426 2.899221 7 Cl 2.178213 2.899221 4.356426 3.080458 2.899221 6 7 6 Cl 0.000000 7 Cl 3.080458 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.913340 3 17 0 0.000000 2.178213 0.000000 4 17 0 -2.178213 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.913340 6 17 0 2.178213 0.000000 0.000000 7 17 0 0.000000 -2.178213 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0731542 1.0731542 0.7615092 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 847.3768199419 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 9.86D-03 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/402297/Gau-4359.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 (B1G) (A1G) (EU) (EU) (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (A1G) (B1G) (EU) (EU) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (B1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) 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) = -2438.42595355 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0035 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 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.068660768 3 17 -0.007656017 0.000000000 0.000000000 4 17 0.000000000 -0.007656017 0.000000000 5 9 0.000000000 0.000000000 0.068660768 6 17 0.000000000 0.007656017 0.000000000 7 17 0.007656017 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068660768 RMS 0.021451008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068660768 RMS 0.017377302 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 DE= -5.23D-02 DEPred=-5.48D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.53D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.07634 0.08487 0.08487 0.09259 Eigenvalues --- 0.09782 0.09892 0.12615 0.12615 0.17384 Eigenvalues --- 0.18470 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-9.23848127D-02 EMin= 1.09584274D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.05111457 RMS(Int)= 0.09962386 Iteration 2 RMS(Cart)= 0.05000000 RMS(Int)= 0.04962386 Iteration 3 RMS(Cart)= 0.04962386 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61569 -0.06866 0.00000 -0.59850 -0.59850 3.01719 R2 4.11623 -0.00766 0.00000 -0.03003 -0.03003 4.08620 R3 4.11623 -0.00766 0.00000 -0.03003 -0.03003 4.08620 R4 3.61569 -0.06866 0.00000 -0.59850 -0.59850 3.01719 R5 4.11623 -0.00766 0.00000 -0.03003 -0.03003 4.08620 R6 4.11623 -0.00766 0.00000 -0.03003 -0.03003 4.08620 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.068661 0.000450 NO RMS Force 0.017377 0.000300 NO Maximum Displacement 0.598495 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-7.898495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.596630 3 17 0 2.162324 0.000000 0.000000 4 17 0 0.000000 2.162324 0.000000 5 9 0 0.000000 0.000000 -1.596630 6 17 0 0.000000 -2.162324 0.000000 7 17 0 -2.162324 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.596630 0.000000 3 Cl 2.162324 2.687912 0.000000 4 Cl 2.162324 2.687912 3.057987 0.000000 5 F 1.596630 3.193259 2.687912 2.687912 0.000000 6 Cl 2.162324 2.687912 3.057987 4.324647 2.687912 7 Cl 2.162324 2.687912 4.324647 3.057987 2.687912 6 7 6 Cl 0.000000 7 Cl 3.057987 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.596630 3 17 0 0.000000 2.162324 0.000000 4 17 0 -2.162324 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.596630 6 17 0 2.162324 0.000000 0.000000 7 17 0 0.000000 -2.162324 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1923078 1.1923078 0.7727419 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 886.8794832453 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 5.24D-03 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/402297/Gau-4359.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 (B1G) (EU) (EU) (A1G) (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (EU) (EU) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (B1U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) 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) = -2438.47146132 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.021647456 3 17 0.001508684 0.000000000 0.000000000 4 17 0.000000000 0.001508684 0.000000000 5 9 0.000000000 0.000000000 -0.021647456 6 17 0.000000000 -0.001508684 0.000000000 7 17 -0.001508684 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021647456 RMS 0.006712920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021647456 RMS 0.005438087 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= -4.55D-02 DEPred=-7.90D-02 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 5.76D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09782 Eigenvalues --- 0.09892 0.12615 0.12615 0.14605 0.17282 Eigenvalues --- 0.18470 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-5.63542748D-07 EMin= 7.63417371D-02 Quartic linear search produced a step of -0.12433. Iteration 1 RMS(Cart)= 0.01867570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01719 0.02165 0.07441 0.00019 0.07460 3.09179 R2 4.08620 0.00151 0.00373 -0.00091 0.00282 4.08902 R3 4.08620 0.00151 0.00373 -0.00091 0.00282 4.08902 R4 3.01719 0.02165 0.07441 0.00019 0.07460 3.09179 R5 4.08620 0.00151 0.00373 -0.00091 0.00282 4.08902 R6 4.08620 0.00151 0.00373 -0.00091 0.00282 4.08902 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.021647 0.000450 NO RMS Force 0.005438 0.000300 NO Maximum Displacement 0.074596 0.001800 NO RMS Displacement 0.018676 0.001200 NO Predicted change in Energy=-2.402380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.636104 3 17 0 2.163816 0.000000 0.000000 4 17 0 0.000000 2.163816 0.000000 5 9 0 0.000000 0.000000 -1.636104 6 17 0 0.000000 -2.163816 0.000000 7 17 0 -2.163816 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.636104 0.000000 3 Cl 2.163816 2.712736 0.000000 4 Cl 2.163816 2.712736 3.060098 0.000000 5 F 1.636104 3.272209 2.712736 2.712736 0.000000 6 Cl 2.163816 2.712736 3.060098 4.327632 2.712736 7 Cl 2.163816 2.712736 4.327632 3.060098 2.712736 6 7 6 Cl 0.000000 7 Cl 3.060098 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.636104 3 17 0 0.000000 2.163816 0.000000 4 17 0 -2.163816 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.636104 6 17 0 2.163816 0.000000 0.000000 7 17 0 0.000000 -2.163816 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1775824 1.1775824 0.7716763 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 881.6770896091 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 5.70D-03 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/402297/Gau-4359.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 (B1G) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (B1U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) 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) = -2438.47297502 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0033 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 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000697454 3 17 0.000226695 0.000000000 0.000000000 4 17 0.000000000 0.000226695 0.000000000 5 9 0.000000000 0.000000000 0.000697454 6 17 0.000000000 -0.000226695 0.000000000 7 17 -0.000226695 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697454 RMS 0.000236889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697454 RMS 0.000191902 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.51D-03 DEPred=-2.40D-03 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1694D-01 Trust test= 6.30D-01 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09782 Eigenvalues --- 0.09892 0.12615 0.12615 0.16655 0.18470 Eigenvalues --- 0.18470 0.18470 0.18704 0.21640 0.30050 RFO step: Lambda=-1.71449853D-06 EMin= 7.63417371D-02 Quartic linear search produced a step of -0.03369. Iteration 1 RMS(Cart)= 0.00085848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09179 -0.00070 -0.00251 -0.00018 -0.00270 3.08909 R2 4.08902 0.00023 -0.00010 0.00160 0.00150 4.09052 R3 4.08902 0.00023 -0.00010 0.00160 0.00150 4.09052 R4 3.09179 -0.00070 -0.00251 -0.00018 -0.00270 3.08909 R5 4.08902 0.00023 -0.00010 0.00160 0.00150 4.09052 R6 4.08902 0.00023 -0.00010 0.00160 0.00150 4.09052 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.002697 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-2.367107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 2.164611 0.000000 0.000000 4 17 0 0.000000 2.164611 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 0.000000 -2.164611 0.000000 7 17 0 -2.164611 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.634677 0.000000 3 Cl 2.164611 2.712510 0.000000 4 Cl 2.164611 2.712510 3.061223 0.000000 5 F 1.634677 3.269354 2.712510 2.712510 0.000000 6 Cl 2.164611 2.712510 3.061223 4.329223 2.712510 7 Cl 2.164611 2.712510 4.329223 3.061223 2.712510 6 7 6 Cl 0.000000 7 Cl 3.061223 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 0.000000 2.164611 0.000000 4 17 0 -2.164611 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 2.164611 0.000000 0.000000 7 17 0 0.000000 -2.164611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1774084 1.1774084 0.7711093 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 881.5925028004 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 5.68D-03 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/402297/Gau-4359.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 (B1G) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (B1U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) 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) = -2438.47297780 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0033 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 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000007674 3 17 0.000065210 0.000000000 0.000000000 4 17 0.000000000 0.000065210 0.000000000 5 9 0.000000000 0.000000000 0.000007674 6 17 0.000000000 -0.000065210 0.000000000 7 17 -0.000065210 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065210 RMS 0.000028558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065210 RMS 0.000023135 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.78D-06 DEPred=-2.37D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-03 DXNew= 2.4000D+00 1.4569D-02 Trust test= 1.18D+00 RLast= 4.86D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09782 Eigenvalues --- 0.09892 0.12615 0.12615 0.14418 0.18470 Eigenvalues --- 0.18470 0.18470 0.18704 0.21640 0.29395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.47147172D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09240 -0.09240 Iteration 1 RMS(Cart)= 0.00015868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08909 -0.00001 -0.00025 0.00014 -0.00011 3.08899 R2 4.09052 0.00007 0.00014 0.00030 0.00044 4.09097 R3 4.09052 0.00007 0.00014 0.00030 0.00044 4.09097 R4 3.08909 -0.00001 -0.00025 0.00014 -0.00011 3.08899 R5 4.09052 0.00007 0.00014 0.00030 0.00044 4.09097 R6 4.09052 0.00007 0.00014 0.00030 0.00044 4.09097 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.851894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6347 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1646 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1646 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6347 -DE/DX = 0.0 ! ! R5 R(1,6) 2.1646 -DE/DX = 0.0001 ! ! R6 R(1,7) 2.1646 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -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) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 2.164611 0.000000 0.000000 4 17 0 0.000000 2.164611 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 0.000000 -2.164611 0.000000 7 17 0 -2.164611 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.634677 0.000000 3 Cl 2.164611 2.712510 0.000000 4 Cl 2.164611 2.712510 3.061223 0.000000 5 F 1.634677 3.269354 2.712510 2.712510 0.000000 6 Cl 2.164611 2.712510 3.061223 4.329223 2.712510 7 Cl 2.164611 2.712510 4.329223 3.061223 2.712510 6 7 6 Cl 0.000000 7 Cl 3.061223 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 0.000000 2.164611 0.000000 4 17 0 -2.164611 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 2.164611 0.000000 0.000000 7 17 0 0.000000 -2.164611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1774084 1.1774084 0.7711093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (B2U) (B1G) (EU) (EU) (EG) (EG) (A2G) (B2G) (A1G) (B1G) (EU) (EU) (A1G) (B2U) (B1U) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (B1G) (A1G) (B2G) (A2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (B1U) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.58705-101.58705-101.58705-101.58705 -89.24066 Alpha occ. eigenvalues -- -24.76439 -24.76439 -9.50519 -9.50518 -9.50518 Alpha occ. eigenvalues -- -9.50516 -8.26060 -7.27083 -7.27079 -7.27079 Alpha occ. eigenvalues -- -7.27079 -7.25813 -7.25813 -7.25813 -7.25812 Alpha occ. eigenvalues -- -7.25805 -7.25805 -7.25805 -7.25804 -6.22710 Alpha occ. eigenvalues -- -6.22365 -6.22365 -1.28578 -1.26062 -0.95468 Alpha occ. eigenvalues -- -0.87709 -0.87709 -0.83718 -0.76059 -0.62887 Alpha occ. eigenvalues -- -0.58015 -0.58015 -0.50034 -0.50034 -0.46925 Alpha occ. eigenvalues -- -0.43212 -0.43212 -0.40960 -0.38490 -0.37265 Alpha occ. eigenvalues -- -0.35290 -0.35290 -0.34952 -0.34874 -0.34874 Alpha occ. eigenvalues -- -0.32008 Alpha virt. eigenvalues -- -0.21692 -0.11121 -0.11121 0.02196 0.28192 Alpha virt. eigenvalues -- 0.31679 0.31679 0.32463 0.34543 0.34926 Alpha virt. eigenvalues -- 0.35535 0.38348 0.38348 0.40714 0.40714 Alpha virt. eigenvalues -- 0.41157 0.49036 0.49162 0.49782 0.49782 Alpha virt. eigenvalues -- 0.52425 0.52425 0.52907 0.55292 0.57614 Alpha virt. eigenvalues -- 0.60907 0.62991 0.62991 0.74089 0.80728 Alpha virt. eigenvalues -- 0.83071 0.83215 0.83539 0.83539 0.83566 Alpha virt. eigenvalues -- 0.83566 0.84368 0.84368 0.86136 0.87072 Alpha virt. eigenvalues -- 0.87799 0.88520 0.92513 0.92513 0.95261 Alpha virt. eigenvalues -- 1.10055 1.13847 1.13847 1.19724 1.23267 Alpha virt. eigenvalues -- 1.23600 1.26719 1.26719 1.43652 1.43652 Alpha virt. eigenvalues -- 1.76913 1.78821 1.80628 1.85350 1.85350 Alpha virt. eigenvalues -- 1.87669 1.87690 1.97616 1.97616 2.05675 Alpha virt. eigenvalues -- 2.42087 2.80487 3.85479 4.04388 4.22154 Alpha virt. eigenvalues -- 4.22154 4.25488 4.27397 5.12073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.552135 0.048241 0.165321 0.165321 0.048241 0.165321 2 F 0.048241 9.337305 -0.021862 -0.021862 0.001234 -0.021862 3 Cl 0.165321 -0.021862 17.058518 -0.082011 -0.021862 -0.082011 4 Cl 0.165321 -0.021862 -0.082011 17.058518 -0.021862 0.006765 5 F 0.048241 0.001234 -0.021862 -0.021862 9.337305 -0.021862 6 Cl 0.165321 -0.021862 -0.082011 0.006765 -0.021862 17.058518 7 Cl 0.165321 -0.021862 0.006765 -0.082011 -0.021862 -0.082011 7 1 S 0.165321 2 F -0.021862 3 Cl 0.006765 4 Cl -0.082011 5 F -0.021862 6 Cl -0.082011 7 Cl 17.058518 Mulliken charges: 1 1 S 0.690100 2 F -0.299333 3 Cl -0.022858 4 Cl -0.022858 5 F -0.299333 6 Cl -0.022858 7 Cl -0.022858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.690100 2 F -0.299333 3 Cl -0.022858 4 Cl -0.022858 5 F -0.299333 6 Cl -0.022858 7 Cl -0.022858 Electronic spatial extent (au): = 1472.3255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0092 YY= -72.0092 ZZ= -74.8980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9629 YY= 0.9629 ZZ= -1.9259 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.5432 YYYY= -711.5432 ZZZZ= -224.3605 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -264.8892 XXZZ= -169.3738 YYZZ= -169.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.815925028004D+02 E-N=-7.556218539382D+03 KE= 2.430459894446D+03 Symmetry AG KE= 1.106912246278D+03 Symmetry B1G KE= 9.168827104792D+01 Symmetry B2G KE= 5.214468251200D+01 Symmetry B3G KE= 5.214468251200D+01 Symmetry AU KE= 9.241266204356D-21 Symmetry B1U KE= 2.146324305793D+02 Symmetry B2U KE= 4.564687907586D+02 Symmetry B3U KE= 4.564687907586D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S F,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 Cl,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=1.63467725 B2=2.16461141 B3=2.16461141 B4=1.63467725 B5=2.16461141 B6=2.16461141 A1=90. A2=90. A3=90. A4=90. A5=90. D1=-90. D2=180. D3=90. D4=180. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl4F2S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl64F2 (trans)\\ 0,1\S,0.,0.,0.\F,0.,0.,1.6346772475\Cl,2.1646114068,0.,0.\Cl,0.,2.1646 114068,0.\F,0.,0.,-1.6346772475\Cl,0.,-2.1646114068,0.\Cl,-2.164611406 8,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-2438.4729778\RMSD=2. 259e-09\RMSF=2.856e-05\Dipole=0.,0.,0.\Quadrupole=0.7159277,0.7159277, -1.4318555,0.,0.,0.\PG=D04H [O(S1),C4(F1.F1),2C2'(Cl1.Cl1)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 59.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:39:37 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-13362/402297/Gau-4359.chk" --------------- SCl64F2 (trans) --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. F,0,0.,0.,1.6346772475 Cl,0,2.1646114068,0.,0. Cl,0,0.,2.1646114068,0. F,0,0.,0.,-1.6346772475 Cl,0,0.,-2.1646114068,0. Cl,0,-2.1646114068,0.,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) 1.6347 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1646 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1646 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6347 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.1646 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.1646 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 180.0 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) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 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 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 2.164611 0.000000 0.000000 4 17 0 0.000000 2.164611 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 0.000000 -2.164611 0.000000 7 17 0 -2.164611 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.634677 0.000000 3 Cl 2.164611 2.712510 0.000000 4 Cl 2.164611 2.712510 3.061223 0.000000 5 F 1.634677 3.269354 2.712510 2.712510 0.000000 6 Cl 2.164611 2.712510 3.061223 4.329223 2.712510 7 Cl 2.164611 2.712510 4.329223 3.061223 2.712510 6 7 6 Cl 0.000000 7 Cl 3.061223 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 0.000000 2.164611 0.000000 4 17 0 -2.164611 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 2.164611 0.000000 0.000000 7 17 0 0.000000 -2.164611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1774084 1.1774084 0.7711093 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 881.5925028004 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 5.68D-03 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/402297/Gau-4359.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 (B1G) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (B2U) (B1G) (EU) (EU) (EG) (EG) (A2G) (B2G) (A1G) (B1G) (EU) (EU) (A1G) (B2U) (B1U) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (B1G) (A1G) (B2G) (A2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (B1U) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (A2U) 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) = -2438.47297780 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 125 NOA= 51 NOB= 51 NVA= 74 NVB= 74 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 1.11D+02 7.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.55D+01 1.09D+00. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 1.26D+00 6.28D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 6.10D-02 9.52D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.32D-03 9.85D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 4.17D-05 1.94D-03. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 5.66D-07 2.20D-04. 10 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 2.84D-09 1.90D-05. 4 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 7.20D-12 6.25D-07. 3 vectors produced by pass 9 Test12= 3.15D-14 8.33D-09 XBig12= 1.03D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 101 with 12 vectors. Isotropic polarizability for W= 0.000000 71.68 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 (B1G) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (B2U) (B1G) (EU) (EU) (EG) (EG) (A2G) (B2G) (A1G) (B1G) (EU) (EU) (A1G) (B2U) (B1U) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (B1G) (A1G) (B2G) (A2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (B1U) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.58705-101.58705-101.58705-101.58705 -89.24066 Alpha occ. eigenvalues -- -24.76439 -24.76439 -9.50519 -9.50518 -9.50518 Alpha occ. eigenvalues -- -9.50516 -8.26060 -7.27083 -7.27079 -7.27079 Alpha occ. eigenvalues -- -7.27079 -7.25813 -7.25813 -7.25813 -7.25812 Alpha occ. eigenvalues -- -7.25805 -7.25805 -7.25805 -7.25804 -6.22710 Alpha occ. eigenvalues -- -6.22365 -6.22365 -1.28578 -1.26062 -0.95468 Alpha occ. eigenvalues -- -0.87709 -0.87709 -0.83718 -0.76059 -0.62887 Alpha occ. eigenvalues -- -0.58015 -0.58015 -0.50034 -0.50034 -0.46925 Alpha occ. eigenvalues -- -0.43212 -0.43212 -0.40960 -0.38490 -0.37265 Alpha occ. eigenvalues -- -0.35290 -0.35290 -0.34952 -0.34874 -0.34874 Alpha occ. eigenvalues -- -0.32008 Alpha virt. eigenvalues -- -0.21692 -0.11121 -0.11121 0.02196 0.28192 Alpha virt. eigenvalues -- 0.31679 0.31679 0.32463 0.34543 0.34926 Alpha virt. eigenvalues -- 0.35535 0.38348 0.38348 0.40714 0.40714 Alpha virt. eigenvalues -- 0.41157 0.49036 0.49162 0.49782 0.49782 Alpha virt. eigenvalues -- 0.52425 0.52425 0.52907 0.55292 0.57614 Alpha virt. eigenvalues -- 0.60907 0.62991 0.62991 0.74089 0.80728 Alpha virt. eigenvalues -- 0.83071 0.83215 0.83539 0.83539 0.83566 Alpha virt. eigenvalues -- 0.83566 0.84368 0.84368 0.86136 0.87072 Alpha virt. eigenvalues -- 0.87799 0.88520 0.92513 0.92513 0.95261 Alpha virt. eigenvalues -- 1.10055 1.13847 1.13847 1.19724 1.23267 Alpha virt. eigenvalues -- 1.23600 1.26719 1.26719 1.43652 1.43652 Alpha virt. eigenvalues -- 1.76913 1.78821 1.80628 1.85350 1.85350 Alpha virt. eigenvalues -- 1.87669 1.87690 1.97616 1.97616 2.05675 Alpha virt. eigenvalues -- 2.42087 2.80487 3.85479 4.04388 4.22154 Alpha virt. eigenvalues -- 4.22154 4.25488 4.27397 5.12073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.552135 0.048241 0.165321 0.165321 0.048241 0.165321 2 F 0.048241 9.337305 -0.021862 -0.021862 0.001234 -0.021862 3 Cl 0.165321 -0.021862 17.058518 -0.082011 -0.021862 -0.082011 4 Cl 0.165321 -0.021862 -0.082011 17.058518 -0.021862 0.006765 5 F 0.048241 0.001234 -0.021862 -0.021862 9.337305 -0.021862 6 Cl 0.165321 -0.021862 -0.082011 0.006765 -0.021862 17.058518 7 Cl 0.165321 -0.021862 0.006765 -0.082011 -0.021862 -0.082011 7 1 S 0.165321 2 F -0.021862 3 Cl 0.006765 4 Cl -0.082011 5 F -0.021862 6 Cl -0.082011 7 Cl 17.058518 Mulliken charges: 1 1 S 0.690100 2 F -0.299334 3 Cl -0.022858 4 Cl -0.022858 5 F -0.299334 6 Cl -0.022858 7 Cl -0.022858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.690100 2 F -0.299334 3 Cl -0.022858 4 Cl -0.022858 5 F -0.299334 6 Cl -0.022858 7 Cl -0.022858 APT charges: 1 1 S 2.808441 2 F -0.658717 3 Cl -0.372752 4 Cl -0.372752 5 F -0.658717 6 Cl -0.372752 7 Cl -0.372752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.808441 2 F -0.658717 3 Cl -0.372752 4 Cl -0.372752 5 F -0.658717 6 Cl -0.372752 7 Cl -0.372752 Electronic spatial extent (au): = 1472.3255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0092 YY= -72.0092 ZZ= -74.8980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9629 YY= 0.9629 ZZ= -1.9259 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.5432 YYYY= -711.5432 ZZZZ= -224.3605 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -264.8892 XXZZ= -169.3738 YYZZ= -169.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.815925028004D+02 E-N=-7.556218537659D+03 KE= 2.430459893726D+03 Symmetry AG KE= 1.106912246160D+03 Symmetry B1G KE= 9.168827093237D+01 Symmetry B2G KE= 5.214468247001D+01 Symmetry B3G KE= 5.214468247001D+01 Symmetry AU KE= 1.848253240871D-20 Symmetry B1U KE= 2.146324304789D+02 Symmetry B2U KE= 4.564687906071D+02 Symmetry B3U KE= 4.564687906071D+02 Exact polarizability: 87.110 0.000 87.110 0.000 0.000 40.821 Approx polarizability: 144.408 0.000 144.408 0.000 0.000 67.207 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 --- -25.8387 -10.5826 -10.5826 -0.0034 0.0011 0.0026 Low frequencies --- 129.2509 197.2388 197.2388 Diagonal vibrational polarizability: 39.3403008 39.3403008 8.6310839 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 B2U EU EU Frequencies -- 129.2509 197.2388 197.2388 Red. masses -- 34.9689 28.2709 28.2709 Frc consts -- 0.3442 0.6480 0.6480 IR Inten -- 0.0000 0.4673 0.4673 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.19 0.02 0.00 -0.02 -0.19 0.00 2 9 0.00 0.00 0.00 -0.45 0.06 0.00 -0.06 -0.45 0.00 3 17 0.00 0.00 0.50 0.49 0.02 0.00 0.06 -0.16 0.00 4 17 0.00 0.00 -0.50 -0.16 -0.06 0.00 -0.02 0.49 0.00 5 9 0.00 0.00 0.00 -0.45 0.06 0.00 -0.06 -0.45 0.00 6 17 0.00 0.00 -0.50 -0.16 -0.06 0.00 -0.02 0.49 0.00 7 17 0.00 0.00 0.50 0.49 0.02 0.00 0.06 -0.16 0.00 4 5 6 B2G B1G A2U Frequencies -- 243.1443 260.0458 288.4484 Red. masses -- 34.9689 34.9689 25.8490 Frc consts -- 1.2180 1.3933 1.2672 IR Inten -- 0.0000 0.0000 2.0952 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 3 17 0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 -0.25 4 17 0.00 -0.50 0.00 0.50 0.00 0.00 0.00 0.00 -0.25 5 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 6 17 0.00 0.50 0.00 -0.50 0.00 0.00 0.00 0.00 -0.25 7 17 -0.50 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 -0.25 7 8 9 A1G EG EG Frequencies -- 309.6819 311.2289 311.2289 Red. masses -- 34.8603 21.2994 21.2994 Frc consts -- 1.9698 1.2156 1.2156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.06 0.65 0.00 0.00 0.00 0.65 0.00 3 17 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.27 4 17 0.50 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 5 9 0.00 0.00 -0.06 -0.65 0.00 0.00 0.00 -0.65 0.00 6 17 -0.50 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 7 17 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 10 11 12 EU EU EU Frequencies -- 328.4901 328.4901 512.7690 Red. masses -- 26.6549 26.6549 28.6858 Frc consts -- 1.6946 1.6946 4.4439 IR Inten -- 9.5626 9.5626 357.9095 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.14 0.00 0.14 0.00 0.00 0.84 -0.04 0.00 2 9 0.00 0.51 0.00 0.51 0.00 0.00 -0.36 0.02 0.00 3 17 0.00 -0.46 0.00 0.12 0.00 0.00 -0.07 0.01 0.00 4 17 0.00 0.12 0.00 -0.46 0.00 0.00 -0.12 0.00 0.00 5 9 0.00 0.51 0.00 0.51 0.00 0.00 -0.36 0.02 0.00 6 17 0.00 0.12 0.00 -0.46 0.00 0.00 -0.12 0.00 0.00 7 17 0.00 -0.46 0.00 0.12 0.00 0.00 -0.07 0.01 0.00 13 14 15 EU A1G A2U Frequencies -- 512.7690 613.5774 854.6779 Red. masses -- 28.6858 19.0306 24.7122 Frc consts -- 4.4439 4.2213 10.6357 IR Inten -- 357.9095 0.0000 215.8861 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.66 2 9 -0.02 -0.36 0.00 0.00 0.00 0.71 0.00 0.00 -0.53 3 17 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 4 17 -0.01 -0.07 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 5 9 -0.02 -0.36 0.00 0.00 0.00 -0.71 0.00 0.00 -0.53 6 17 -0.01 -0.07 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 7 17 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 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 9 and mass 18.99840 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 9 and mass 18.99840 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 209.84429 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1532.808202 1532.808202 2340.448012 X 0.000000 1.000000 0.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05651 0.05651 0.03701 Rotational constants (GHZ): 1.17741 1.17741 0.77111 Zero-point vibrational energy 32288.9 (Joules/Mol) 7.71723 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.96 283.78 283.78 349.83 374.15 (Kelvin) 415.01 445.56 447.79 447.79 472.62 472.62 737.76 737.76 882.80 1229.69 Zero-point correction= 0.012298 (Hartree/Particle) Thermal correction to Energy= 0.020983 Thermal correction to Enthalpy= 0.021927 Thermal correction to Gibbs Free Energy= -0.020141 Sum of electronic and zero-point Energies= -2438.460680 Sum of electronic and thermal Energies= -2438.451995 Sum of electronic and thermal Enthalpies= -2438.451051 Sum of electronic and thermal Free Energies= -2438.493119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.167 28.997 88.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.927 Rotational 0.889 2.981 25.955 Vibrational 11.390 23.035 20.657 Vibration 1 0.612 1.924 2.957 Vibration 2 0.637 1.844 2.159 Vibration 3 0.637 1.844 2.159 Vibration 4 0.659 1.774 1.780 Vibration 5 0.668 1.746 1.661 Vibration 6 0.685 1.695 1.483 Vibration 7 0.699 1.655 1.364 Vibration 8 0.700 1.652 1.356 Vibration 9 0.700 1.652 1.356 Vibration 10 0.712 1.619 1.268 Vibration 11 0.712 1.619 1.268 Vibration 12 0.868 1.222 0.627 Vibration 13 0.868 1.222 0.627 Vibration 14 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.183706D+10 9.264122 21.331430 Total V=0 0.833458D+15 14.920884 34.356604 Vib (Bot) 0.146530D-03 -3.834072 -8.828278 Vib (Bot) 1 0.157758D+01 0.197991 0.455892 Vib (Bot) 2 0.101199D+01 0.005178 0.011923 Vib (Bot) 3 0.101199D+01 0.005178 0.011923 Vib (Bot) 4 0.805277D+00 -0.094055 -0.216570 Vib (Bot) 5 0.746897D+00 -0.126739 -0.291828 Vib (Bot) 6 0.663532D+00 -0.178138 -0.410178 Vib (Bot) 7 0.610716D+00 -0.214160 -0.493123 Vib (Bot) 8 0.607135D+00 -0.216715 -0.499004 Vib (Bot) 9 0.607135D+00 -0.216715 -0.499004 Vib (Bot) 10 0.569331D+00 -0.244635 -0.563294 Vib (Bot) 11 0.569331D+00 -0.244635 -0.563294 Vib (Bot) 12 0.316871D+00 -0.499118 -1.149262 Vib (Bot) 13 0.316871D+00 -0.499118 -1.149262 Vib (Bot) 14 0.239955D+00 -0.619870 -1.427303 Vib (V=0) 0.664797D+02 1.822689 4.196896 Vib (V=0) 1 0.215492D+01 0.333431 0.767753 Vib (V=0) 2 0.162877D+01 0.211861 0.487828 Vib (V=0) 3 0.162877D+01 0.211861 0.487828 Vib (V=0) 4 0.144788D+01 0.160732 0.370098 Vib (V=0) 5 0.139881D+01 0.145758 0.335620 Vib (V=0) 6 0.133083D+01 0.124122 0.285801 Vib (V=0) 7 0.128929D+01 0.110350 0.254090 Vib (V=0) 8 0.128652D+01 0.109416 0.251940 Vib (V=0) 9 0.128652D+01 0.109416 0.251940 Vib (V=0) 10 0.125772D+01 0.099583 0.229299 Vib (V=0) 11 0.125772D+01 0.099583 0.229299 Vib (V=0) 12 0.109195D+01 0.038203 0.087967 Vib (V=0) 13 0.109195D+01 0.038203 0.087967 Vib (V=0) 14 0.105460D+01 0.023087 0.053159 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119482D+09 8.077301 18.598673 Rotational 0.104929D+06 5.020894 11.561035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000007661 3 17 0.000065206 0.000000000 0.000000000 4 17 0.000000000 0.000065206 0.000000000 5 9 0.000000000 0.000000000 0.000007661 6 17 0.000000000 -0.000065206 0.000000000 7 17 -0.000065206 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065206 RMS 0.000028556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065206 RMS 0.000023133 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 --- 0.06036 0.06201 0.06437 0.08949 0.09000 Eigenvalues --- 0.10176 0.11378 0.12636 0.12699 0.17638 Eigenvalues --- 0.18630 0.21205 0.26042 0.27185 0.28673 Angle between quadratic step and forces= 0.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08909 -0.00001 0.00000 -0.00007 -0.00007 3.08902 R2 4.09052 0.00007 0.00000 0.00051 0.00051 4.09104 R3 4.09052 0.00007 0.00000 0.00051 0.00051 4.09104 R4 3.08909 -0.00001 0.00000 -0.00007 -0.00007 3.08902 R5 4.09052 0.00007 0.00000 0.00051 0.00051 4.09104 R6 4.09052 0.00007 0.00000 0.00051 0.00051 4.09104 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-6.772267D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6347 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1646 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1646 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6347 -DE/DX = 0.0 ! ! R5 R(1,6) 2.1646 -DE/DX = 0.0001 ! ! R6 R(1,7) 2.1646 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -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) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Cl4F2S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\SCl64F2 (trans)\\0,1\S,0.,0.,0.\F,0.,0.,1.6346772475\Cl,2.16461 14068,0.,0.\Cl,0.,2.1646114068,0.\F,0.,0.,-1.6346772475\Cl,0.,-2.16461 14068,0.\Cl,-2.1646114068,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1G\ HF=-2438.4729778\RMSD=7.643e-10\RMSF=2.856e-05\ZeroPoint=0.0122982\The rmal=0.0209831\Dipole=0.,0.,0.\DipoleDeriv=3.1396058,0.,0.,0.,3.139605 8,0.,0.,0.,2.1461115,-0.5569401,0.,0.,0.,-0.5569401,0.,0.,0.,-0.862269 7,-0.7560088,0.,0.,0.,-0.256854,0.,0.,0.,-0.105393,-0.256854,0.,0.,0., -0.7560088,0.,0.,0.,-0.105393,-0.5569401,0.,0.,0.,-0.5569401,0.,0.,0., -0.8622697,-0.256854,0.,0.,0.,-0.7560088,0.,0.,0.,-0.105393,-0.7560088 ,0.,0.,0.,-0.256854,0.,0.,0.,-0.105393\Polar=87.110473,0.,87.110473,0. ,0.,40.8214445\PG=D04H [O(S1),C4(F1.F1),2C2'(Cl1.Cl1)]\NImag=0\\0.2536 1853,0.,0.25361853,0.,0.,0.53125687,-0.05442135,0.,0.,0.06107078,0.,-0 .05442135,0.,0.,0.06107078,0.,0.,-0.22040151,0.,0.,0.25956931,-0.04765 442,0.,0.,-0.01164880,0.,0.00587817,0.10255208,0.,-0.02473350,0.,0.,0. 00429934,0.,0.,0.04003698,0.,0.,-0.02261346,0.02015254,0.,-0.00720248, 0.,0.,0.03000346,-0.02473350,0.,0.,0.00429934,0.,0.,-0.01263171,0.0197 7962,0.,0.04003698,0.,-0.04765442,0.,0.,-0.01164880,0.00587817,0.00969 959,-0.01263171,0.,0.,0.10255208,0.,0.,-0.02261346,0.,0.02015254,-0.00 720248,0.,0.,0.00372773,0.,0.,0.03000346,-0.05442135,0.,0.,0.00804948, 0.,0.,-0.01164880,0.,-0.02015254,0.00429934,0.,0.,0.06107078,0.,-0.054 42135,0.,0.,0.00804948,0.,0.,0.00429934,0.,0.,-0.01164880,-0.02015254, 0.,0.06107078,0.,0.,-0.22040151,0.,0.,-0.01035786,-0.00587816,0.,-0.00 720248,0.,-0.00587816,-0.00720248,0.,0.,0.25956931,-0.02473350,0.,0.,0 .00429934,0.,0.,-0.01263171,-0.01977962,0.,0.00136125,0.,0.,0.00429934 ,0.,0.,0.04003698,0.,-0.04765442,0.,0.,-0.01164880,-0.00587817,-0.0096 9959,-0.01263171,0.,0.,-0.00633666,0.,0.,-0.01164880,0.00587816,0.,0.1 0255208,0.,0.,-0.02261346,0.,-0.02015254,-0.00720248,0.,0.,0.00372773, 0.,0.,-0.00044049,0.,0.02015254,-0.00720248,0.,0.,0.03000346,-0.047654 42,0.,0.,-0.01164880,0.,-0.00587817,-0.00633666,0.,0.,-0.01263171,-0.0 0969959,0.,-0.01164880,0.,0.00587816,-0.01263171,0.00969959,0.,0.10255 208,0.,-0.02473350,0.,0.,0.00429934,0.,0.,0.00136125,0.,-0.01977962,-0 .01263171,0.,0.,0.00429934,0.,0.01977962,-0.01263171,0.,0.,0.04003698, 0.,0.,-0.02261346,-0.02015254,0.,-0.00720248,0.,0.,-0.00044049,0.,0.,0 .00372773,0.02015254,0.,-0.00720248,0.,0.,0.00372773,0.,0.,0.03000346\ \0.,0.,0.,0.,0.,0.00000766,-0.00006521,0.,0.,0.,-0.00006521,0.,0.,0.,- 0.00000766,0.,0.00006521,0.,0.00006521,0.,0.\\\@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 1 minutes 8.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:39:47 2019.