Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402298/Gau-22601.inp" -scrdir="/scratch/webmo-13362/402298/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22602. 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; ------------ SCl4F2 (cis) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.21067 B2 2.21067 B3 2.21067 B4 2.21067 B5 2.21067 B6 2.21067 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 180. D3 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2107 estimate D2E/DX2 ! ! R2 R(1,3) 2.2107 estimate D2E/DX2 ! ! R3 R(1,4) 2.2107 estimate D2E/DX2 ! ! R4 R(1,5) 2.2107 estimate D2E/DX2 ! ! R5 R(1,6) 2.2107 estimate D2E/DX2 ! ! R6 R(1,7) 2.2107 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 9 0 0.000000 0.000000 -2.210673 6 9 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 F 2.210673 4.421346 3.126364 3.126364 0.000000 6 F 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 F 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245205 2 17 0 0.000000 1.563182 -1.317977 3 17 0 2.210673 0.000000 0.245205 4 17 0 0.000000 -1.563182 -1.317977 5 9 0 0.000000 -1.563182 1.808387 6 9 0 0.000000 1.563182 1.808387 7 17 0 -2.210673 0.000000 0.245205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9801688 0.8513039 0.8346021 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 814.2704469615 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 9.99D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -2438.34052275 A.U. after 22 cycles NFock= 22 Conv=0.54D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61646-101.61646-101.61438-101.61438 -89.20656 Alpha occ. eigenvalues -- -24.69358 -24.69357 -9.53289 -9.53287 -9.53084 Alpha occ. eigenvalues -- -9.53083 -8.23698 -7.29932 -7.29931 -7.29718 Alpha occ. eigenvalues -- -7.29716 -7.28567 -7.28566 -7.28547 -7.28547 Alpha occ. eigenvalues -- -7.28365 -7.28365 -7.28348 -7.28348 -6.20007 Alpha occ. eigenvalues -- -6.19993 -6.19987 -1.11624 -1.10929 -0.98765 Alpha occ. eigenvalues -- -0.88491 -0.87387 -0.86418 -0.77098 -0.54995 Alpha occ. eigenvalues -- -0.53519 -0.53179 -0.41184 -0.41117 -0.40360 Alpha occ. eigenvalues -- -0.39383 -0.38812 -0.37387 -0.37339 -0.37287 Alpha occ. eigenvalues -- -0.37228 -0.36919 -0.36878 -0.35482 -0.34944 Alpha occ. eigenvalues -- -0.34876 Alpha virt. eigenvalues -- -0.28558 -0.17618 -0.17449 -0.14468 0.24431 Alpha virt. eigenvalues -- 0.29886 0.31385 0.32297 0.33852 0.34060 Alpha virt. eigenvalues -- 0.34627 0.35728 0.37950 0.38845 0.41163 Alpha virt. eigenvalues -- 0.41688 0.46088 0.48220 0.48656 0.49237 Alpha virt. eigenvalues -- 0.50535 0.52054 0.55863 0.56500 0.56849 Alpha virt. eigenvalues -- 0.57205 0.57713 0.62461 0.62658 0.79074 Alpha virt. eigenvalues -- 0.79745 0.80496 0.81115 0.81204 0.81290 Alpha virt. eigenvalues -- 0.81572 0.82532 0.83253 0.83603 0.83865 Alpha virt. eigenvalues -- 0.84251 0.84987 0.90248 0.91447 0.91785 Alpha virt. eigenvalues -- 1.04826 1.07934 1.09342 1.13762 1.17969 Alpha virt. eigenvalues -- 1.18869 1.21972 1.27380 1.29018 1.35140 Alpha virt. eigenvalues -- 1.61159 1.71707 1.85312 1.87562 1.87618 Alpha virt. eigenvalues -- 1.88304 1.89109 1.89360 1.90672 1.95660 Alpha virt. eigenvalues -- 1.97835 2.08366 3.73026 3.74254 3.88171 Alpha virt. eigenvalues -- 4.12474 4.19622 4.20737 4.21345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.920826 0.094525 0.077671 0.094525 0.114732 0.114732 2 Cl 0.094525 17.088360 -0.058399 -0.058155 0.000929 -0.010977 3 Cl 0.077671 -0.058399 17.035228 -0.058399 -0.012023 -0.012023 4 Cl 0.094525 -0.058155 -0.058399 17.088360 -0.010977 0.000929 5 F 0.114732 0.000929 -0.012023 -0.010977 9.197071 -0.001970 6 F 0.114732 -0.010977 -0.012023 0.000929 -0.001970 9.197071 7 Cl 0.077671 -0.058399 0.006982 -0.058399 -0.012023 -0.012023 7 1 S 0.077671 2 Cl -0.058399 3 Cl 0.006982 4 Cl -0.058399 5 F -0.012023 6 F -0.012023 7 Cl 17.035228 Mulliken charges: 1 1 S 0.505318 2 Cl 0.002117 3 Cl 0.020963 4 Cl 0.002117 5 F -0.275739 6 F -0.275739 7 Cl 0.020963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.505318 2 Cl 0.002117 3 Cl 0.020963 4 Cl 0.002117 5 F -0.275739 6 F -0.275739 7 Cl 0.020963 Electronic spatial extent (au): = 1643.4286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.1552 Tot= 3.1552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4991 YY= -75.7013 ZZ= -76.9930 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2320 YY= -1.9702 ZZ= -3.2619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1803 XYY= 0.0000 XXY= 0.0000 XXZ= 6.2902 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8689 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.4661 YYYY= -571.3103 ZZZZ= -536.3565 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.0508 XXZZ= -226.4405 YYZZ= -175.5416 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.142704469615D+02 E-N=-7.421547632447D+03 KE= 2.429681128418D+03 Symmetry A1 KE= 1.238494406166D+03 Symmetry A2 KE= 9.827776384859D+01 Symmetry B1 KE= 5.020626388178D+02 Symmetry B2 KE= 5.908463195858D+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 -0.024576115 -0.024576115 2 17 0.000000000 -0.008567917 -0.014611597 3 17 -0.012769345 -0.008546823 -0.008546823 4 17 0.000000000 -0.014611597 -0.008567917 5 9 0.000000000 -0.000523946 0.065373222 6 9 0.000000000 0.065373222 -0.000523946 7 17 0.012769345 -0.008546823 -0.008546823 ------------------------------------------------------------------- Cartesian Forces: Max 0.065373222 RMS 0.022832680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065373222 RMS 0.018365121 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=-6.55685750D-02 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.06071526 RMS(Int)= 0.00056213 Iteration 2 RMS(Cart)= 0.00055990 RMS(Int)= 0.00022947 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022947 ClnCor: largest displacement from symmetrization is 1.17D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.01461 0.00000 -0.02794 -0.02863 4.14893 R2 4.17757 -0.01277 0.00000 -0.02442 -0.02623 4.15134 R3 4.17757 -0.01461 0.00000 -0.02794 -0.02863 4.14893 R4 4.17757 -0.06537 0.00000 -0.19779 -0.19712 3.98045 R5 4.17757 -0.06537 0.00000 -0.19779 -0.19712 3.98045 R6 4.17757 -0.01277 0.00000 -0.02442 -0.02623 4.15134 A1 1.57080 0.00388 0.00000 0.01659 0.01950 1.59030 A2 1.57080 0.01053 0.00000 0.03062 0.03002 1.60082 A3 1.57080 -0.00420 0.00000 -0.01048 -0.01023 1.56057 A4 1.57080 0.01087 0.00000 0.02344 0.01950 1.59030 A5 1.57080 0.00595 0.00000 0.01950 0.01950 1.59030 A6 1.57080 -0.00466 0.00000 -0.01794 -0.01990 1.55090 A7 1.57080 -0.00744 0.00000 -0.02123 -0.01990 1.55090 A8 1.57080 -0.00420 0.00000 -0.01048 -0.01023 1.56057 A9 1.57080 0.01041 0.00000 0.02333 0.01950 1.59030 A10 1.57080 -0.00213 0.00000 -0.00965 -0.00956 1.56123 A11 1.57080 -0.01009 0.00000 -0.02209 -0.01990 1.55090 A12 1.57080 -0.00893 0.00000 -0.02160 -0.01990 1.55090 A13 3.14159 -0.00078 0.00000 -0.00135 -0.00039 3.14120 A14 3.14159 0.01475 0.00000 0.04003 0.03901 3.18060 A15 3.14159 0.00633 0.00000 0.02014 0.01979 3.16139 A16 3.14159 -0.00633 0.00000 -0.02014 -0.01979 3.12180 A17 3.14159 0.01636 0.00000 0.04283 0.04020 3.18180 A18 3.14159 0.00149 0.00000 0.00173 0.00000 3.14159 D1 1.57080 0.00388 0.00000 0.01659 0.02010 1.59090 D2 -1.57080 -0.00388 0.00000 -0.01659 -0.01971 -1.59051 D3 1.57080 0.01053 0.00000 0.03062 0.03042 1.60121 D4 -1.57080 0.00420 0.00000 0.01048 0.01062 -1.56017 D5 -1.57080 -0.00595 0.00000 -0.01950 -0.01971 -1.59051 D6 -1.57080 0.00466 0.00000 0.01794 0.01971 -1.55108 D7 1.57080 -0.00420 0.00000 -0.01048 -0.01062 1.56017 D8 1.57080 -0.00213 0.00000 -0.00965 -0.00917 1.56163 Item Value Threshold Converged? Maximum Force 0.065373 0.000450 NO RMS Force 0.018365 0.000300 NO Maximum Displacement 0.209394 0.001800 NO RMS Displacement 0.059895 0.001200 NO Predicted change in Energy=-2.678165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.006473 0.006473 2 17 0 0.000000 -0.026484 2.201746 3 17 0 2.195933 -0.037028 -0.037028 4 17 0 0.000000 2.201746 -0.026484 5 9 0 0.000000 -0.003599 -2.099866 6 9 0 0.000000 -2.099866 -0.003599 7 17 0 -2.195933 -0.037028 -0.037028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.195520 0.000000 3 Cl 2.196794 3.135975 0.000000 4 Cl 2.195520 3.151193 3.135975 0.000000 5 F 2.106364 4.301673 3.013062 3.026956 0.000000 6 F 2.106364 3.026956 3.013062 4.301673 2.964570 7 Cl 2.196794 3.135975 4.391865 3.135975 3.013062 6 7 6 F 0.000000 7 Cl 3.013062 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.225063 2 17 0 0.000000 1.575597 -1.303925 3 17 0 2.195933 0.000000 0.286582 4 17 0 0.000000 -1.575597 -1.303925 5 9 0 0.000000 -1.482285 1.721592 6 9 0 0.000000 1.482285 1.721592 7 17 0 -2.195933 0.000000 0.286582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0189363 0.8771980 0.8502995 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 826.0163241825 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 8.30D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.37211217 A.U. after 16 cycles NFock= 16 Conv=0.25D-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 -0.038181390 -0.038181390 2 17 0.000000000 -0.005501498 -0.013039367 3 17 -0.012671692 -0.006244560 -0.006244560 4 17 0.000000000 -0.013039367 -0.005501498 5 9 0.000000000 -0.000523272 0.069734647 6 9 0.000000000 0.069734647 -0.000523272 7 17 0.012671692 -0.006244560 -0.006244560 ------------------------------------------------------------------- Cartesian Forces: Max 0.069734647 RMS 0.025373150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069731348 RMS 0.018686262 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= -3.16D-02 DEPred=-2.68D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0875D-01 Trust test= 1.18D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.16842 0.00362 0.07889 0.08486 0.09132 Eigenvalues --- 0.09259 0.09879 0.11236 0.12785 0.17246 Eigenvalues --- 0.18366 0.18470 0.18470 0.18537 0.21559 RFO step: Lambda=-1.76909443D-01 EMin=-1.68422662D-01 I= 1 Eig= -1.68D-01 Dot1= -1.92D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.92D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.23D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09942754 RMS(Int)= 0.01579175 Iteration 2 RMS(Cart)= 0.01573907 RMS(Int)= 0.00465987 Iteration 3 RMS(Cart)= 0.00005266 RMS(Int)= 0.00465971 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00465971 ClnCor: largest displacement from symmetrization is 8.52D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14893 -0.01296 0.00000 0.05642 0.06062 4.20955 R2 4.15134 -0.01242 0.00000 0.00811 0.02029 4.17163 R3 4.14893 -0.01296 0.00000 0.05642 0.06062 4.20955 R4 3.98045 -0.06973 0.00000 -0.24533 -0.25035 3.73010 R5 3.98045 -0.06973 0.00000 -0.24533 -0.25035 3.73010 R6 4.15134 -0.01242 0.00000 0.00811 0.02029 4.17163 A1 1.59030 0.00284 0.00000 -0.05756 -0.08201 1.50829 A2 1.60082 0.00692 0.00000 -0.16271 -0.16435 1.43647 A3 1.56057 -0.00241 0.00000 0.07104 0.07550 1.63607 A4 1.59030 0.00804 0.00000 -0.10796 -0.08201 1.50829 A5 1.59030 0.00438 0.00000 -0.07085 -0.08201 1.50829 A6 1.55090 -0.00357 0.00000 0.06902 0.07848 1.62938 A7 1.55090 -0.00565 0.00000 0.08610 0.07848 1.62938 A8 1.56057 -0.00242 0.00000 0.07062 0.07550 1.63607 A9 1.59030 0.00762 0.00000 -0.10010 -0.08201 1.50829 A10 1.56123 -0.00209 0.00000 0.02105 0.01335 1.57458 A11 1.55090 -0.00773 0.00000 0.10372 0.07848 1.62938 A12 1.55090 -0.00675 0.00000 0.09194 0.07848 1.62938 A13 3.14120 -0.00073 0.00000 0.01146 -0.00353 3.13767 A14 3.18060 0.01087 0.00000 -0.16553 -0.16401 3.01659 A15 3.16139 0.00451 0.00000 -0.09167 -0.08885 3.07254 A16 3.12180 -0.00450 0.00000 0.09192 0.08886 3.21066 A17 3.18180 0.01262 0.00000 -0.18265 -0.14965 3.03215 A18 3.14159 0.00112 0.00000 -0.01221 0.00000 3.14159 D1 1.59090 0.00311 0.00000 -0.06303 -0.07482 1.51607 D2 -1.59051 -0.00295 0.00000 0.05992 0.07862 -1.51189 D3 1.60121 0.00724 0.00000 -0.16696 -0.16132 1.43989 D4 -1.56017 0.00271 0.00000 -0.07505 -0.07246 -1.63263 D5 -1.59051 -0.00447 0.00000 0.07302 0.07862 -1.51189 D6 -1.55108 0.00348 0.00000 -0.06783 -0.07862 -1.62970 D7 1.56017 -0.00272 0.00000 0.07471 0.07246 1.63263 D8 1.56163 -0.00181 0.00000 0.01720 0.01641 1.57803 Item Value Threshold Converged? Maximum Force 0.069731 0.000450 NO RMS Force 0.018686 0.000300 NO Maximum Displacement 0.197568 0.001800 NO RMS Displacement 0.096083 0.001200 NO Predicted change in Energy=-4.876547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.098075 -0.098075 2 17 0 0.000000 0.051422 2.124503 3 17 0 2.199923 0.031413 0.031413 4 17 0 0.000000 2.124503 0.051422 5 9 0 0.000000 -0.094343 -2.071958 6 9 0 0.000000 -2.071958 -0.094343 7 17 0 -2.199923 0.031413 0.031413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.227600 0.000000 3 Cl 2.207531 3.036624 0.000000 4 Cl 2.227600 2.931779 3.036624 0.000000 5 F 1.973886 4.198992 3.046251 3.071159 0.000000 6 F 1.973886 3.071159 3.046251 4.198992 2.796771 7 Cl 2.207531 3.036624 4.399845 3.036624 3.046251 6 7 6 F 0.000000 7 Cl 3.046251 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.374303 2 17 0 0.000000 1.465889 -1.303008 3 17 0 2.199923 0.000000 0.191179 4 17 0 0.000000 -1.465889 -1.303008 5 9 0 0.000000 -1.398385 1.767409 6 9 0 0.000000 1.398385 1.767409 7 17 0 -2.199923 0.000000 0.191179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0774583 0.8975562 0.8669551 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 838.1448147786 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.06D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.38402792 A.U. after 18 cycles NFock= 18 Conv=0.15D-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 -0.018706647 -0.018706647 2 17 0.000000000 -0.021790487 -0.000711192 3 17 -0.007974051 -0.015750743 -0.015750743 4 17 0.000000000 -0.000711192 -0.021790487 5 9 0.000000000 -0.001914933 0.074624744 6 9 0.000000000 0.074624744 -0.001914933 7 17 0.007974051 -0.015750743 -0.015750743 ------------------------------------------------------------------- Cartesian Forces: Max 0.074624744 RMS 0.025741474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074628232 RMS 0.023292552 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.06408 0.08282 0.08657 0.09259 Eigenvalues --- 0.09651 0.09769 0.11205 0.12179 0.17740 Eigenvalues --- 0.18433 0.18470 0.18470 0.21247 0.26116 RFO step: Lambda=-1.14136616D-01 EMin= 1.99111497D-03 Quartic linear search produced a step of 0.07190. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.06584238 RMS(Int)= 0.03829529 Iteration 2 RMS(Cart)= 0.03529435 RMS(Int)= 0.00060344 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00060340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060340 ClnCor: largest displacement from symmetrization is 2.29D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20955 -0.00217 0.00436 -0.04711 -0.04466 4.16489 R2 4.17163 -0.00979 0.00146 -0.04688 -0.04893 4.12270 R3 4.20955 -0.00217 0.00436 -0.04711 -0.04466 4.16489 R4 3.73010 -0.07463 -0.01800 -0.33501 -0.35105 3.37906 R5 3.73010 -0.07463 -0.01800 -0.33501 -0.35105 3.37906 R6 4.17163 -0.00979 0.00146 -0.04688 -0.04893 4.12270 A1 1.50829 0.00795 -0.00590 0.02570 0.02559 1.53388 A2 1.43647 0.02757 -0.01182 0.04752 0.03397 1.47044 A3 1.63607 -0.01131 0.00543 -0.01569 -0.00976 1.62631 A4 1.50829 0.02069 -0.00590 0.03868 0.02559 1.53388 A5 1.50829 0.01170 -0.00590 0.03210 0.02559 1.53388 A6 1.62938 -0.00799 0.00564 -0.02456 -0.02320 1.60618 A7 1.62938 -0.01318 0.00564 -0.03209 -0.02320 1.60618 A8 1.63607 -0.01136 0.00543 -0.01589 -0.00976 1.62631 A9 1.50829 0.02077 -0.00590 0.04007 0.02559 1.53388 A10 1.57458 -0.00491 0.00096 -0.01594 -0.01444 1.56013 A11 1.62938 -0.01688 0.00564 -0.03186 -0.02320 1.60618 A12 1.62938 -0.01581 0.00564 -0.03270 -0.02320 1.60618 A13 3.13767 -0.00004 -0.00025 0.00114 0.00239 3.14006 A14 3.01659 0.02863 -0.01179 0.06438 0.05117 3.06776 A15 3.07254 0.01626 -0.00639 0.03183 0.02421 3.09675 A16 3.21066 -0.01631 0.00639 -0.03178 -0.02422 3.18644 A17 3.03215 0.02600 -0.01076 0.05919 0.04263 3.07478 A18 3.14159 0.00282 0.00000 0.00327 0.00000 3.14159 D1 1.51607 0.00496 -0.00538 0.01911 0.02131 1.53739 D2 -1.51189 -0.00654 0.00565 -0.02294 -0.02387 -1.53577 D3 1.43989 0.02539 -0.01160 0.04337 0.03178 1.47167 D4 -1.63263 0.00928 -0.00521 0.01169 0.00756 -1.62507 D5 -1.51189 -0.01063 0.00565 -0.02982 -0.02387 -1.53577 D6 -1.62970 0.00839 -0.00565 0.02578 0.02387 -1.60583 D7 1.63263 -0.00926 0.00521 -0.01186 -0.00756 1.62507 D8 1.57803 -0.00686 0.00118 -0.01981 -0.01666 1.56137 Item Value Threshold Converged? Maximum Force 0.074628 0.000450 NO RMS Force 0.023293 0.000300 NO Maximum Displacement 0.351462 0.001800 NO RMS Displacement 0.097589 0.001200 NO Predicted change in Energy=-6.046582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.097879 -0.097879 2 17 0 0.000000 0.012665 2.103314 3 17 0 2.178935 -0.021111 -0.021111 4 17 0 0.000000 2.103314 0.012665 5 9 0 0.000000 -0.107411 -1.885973 6 9 0 0.000000 -1.885973 -0.107411 7 17 0 -2.178935 -0.021111 -0.021111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.203967 0.000000 3 Cl 2.181638 3.043366 0.000000 4 Cl 2.203967 2.956624 3.043366 0.000000 5 F 1.788119 3.991094 2.869306 2.914127 0.000000 6 F 1.788119 2.914127 2.869306 3.991094 2.515266 7 Cl 2.181638 3.043366 4.357870 3.043366 2.869306 6 7 6 F 0.000000 7 Cl 2.869306 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.356757 2 17 0 0.000000 1.478312 -1.277889 3 17 0 2.178935 0.000000 0.248190 4 17 0 0.000000 -1.478312 -1.277889 5 9 0 0.000000 -1.257633 1.627870 6 9 0 0.000000 1.257633 1.627870 7 17 0 -2.178935 0.000000 0.248190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1585741 0.9273234 0.9100756 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 861.6711470513 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 4.81D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.44194337 A.U. after 16 cycles NFock= 16 Conv=0.68D-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 -0.018343411 -0.018343411 2 17 0.000000000 -0.017498231 0.001955079 3 17 -0.005622291 -0.011912130 -0.011912130 4 17 0.000000000 0.001955079 -0.017498231 5 9 0.000000000 -0.001363240 0.059074063 6 9 0.000000000 0.059074063 -0.001363240 7 17 0.005622291 -0.011912130 -0.011912130 ------------------------------------------------------------------- Cartesian Forces: Max 0.059074063 RMS 0.020594734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059065956 RMS 0.018279876 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= -5.79D-02 DEPred=-6.05D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 8.4853D-01 1.5610D+00 Trust test= 9.58D-01 RLast= 5.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.05949 0.08019 0.08498 0.09259 Eigenvalues --- 0.09262 0.09698 0.11130 0.12374 0.17813 Eigenvalues --- 0.18309 0.18470 0.18470 0.20683 0.21987 RFO step: Lambda=-1.57105111D-02 EMin= 9.21237613D-03 Quartic linear search produced a step of 1.00212. Iteration 1 RMS(Cart)= 0.15142194 RMS(Int)= 0.01985971 Iteration 2 RMS(Cart)= 0.01881229 RMS(Int)= 0.00946212 Iteration 3 RMS(Cart)= 0.00031144 RMS(Int)= 0.00945925 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00945924 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00945924 ClnCor: largest displacement from symmetrization is 4.77D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16489 0.00107 -0.04475 -0.05318 -0.09735 4.06754 R2 4.12270 -0.00645 -0.04904 -0.03646 -0.09280 4.02990 R3 4.16489 0.00107 -0.04475 -0.05318 -0.09735 4.06754 R4 3.37906 -0.05907 -0.35180 0.27083 -0.08174 3.29731 R5 3.37906 -0.05907 -0.35180 0.27083 -0.08174 3.29731 R6 4.12270 -0.00645 -0.04904 -0.03646 -0.09280 4.02990 A1 1.53388 0.00583 0.02564 0.07954 0.10751 1.64139 A2 1.47044 0.02190 0.03404 0.22664 0.24957 1.72001 A3 1.62631 -0.00878 -0.00978 -0.10887 -0.10953 1.51677 A4 1.53388 0.01534 0.02564 0.10727 0.10751 1.64139 A5 1.53388 0.00866 0.02564 0.09788 0.10751 1.64139 A6 1.60618 -0.00624 -0.02325 -0.07914 -0.11346 1.49272 A7 1.60618 -0.01011 -0.02325 -0.09735 -0.11346 1.49272 A8 1.62631 -0.00879 -0.00978 -0.10946 -0.10953 1.51677 A9 1.53388 0.01515 0.02564 0.11057 0.10751 1.64139 A10 1.56013 -0.00433 -0.01447 -0.00831 -0.03051 1.52963 A11 1.60618 -0.01308 -0.02325 -0.09140 -0.11346 1.49272 A12 1.60618 -0.01198 -0.02325 -0.09583 -0.11346 1.49272 A13 3.14006 -0.00041 0.00239 0.00040 -0.00595 3.13410 A14 3.06776 0.02117 0.05128 0.18681 0.21502 3.28278 A15 3.09675 0.01312 0.02426 0.11778 0.14004 3.23678 A16 3.18644 -0.01315 -0.02427 -0.11744 -0.14001 3.04643 A17 3.07478 0.02037 0.04272 0.17580 0.23127 3.30604 A18 3.14159 0.00211 0.00000 0.00652 0.00000 3.14159 D1 1.53739 0.00427 0.02136 0.06263 0.11563 1.65302 D2 -1.53577 -0.00500 -0.02392 -0.07077 -0.11018 -1.64595 D3 1.47167 0.02091 0.03185 0.21964 0.25415 1.72582 D4 -1.62507 0.00785 0.00758 0.10205 0.11414 -1.51093 D5 -1.53577 -0.00805 -0.02392 -0.09012 -0.11018 -1.64595 D6 -1.60583 0.00630 0.02392 0.07856 0.11018 -1.49564 D7 1.62507 -0.00784 -0.00758 -0.10270 -0.11414 1.51093 D8 1.56137 -0.00522 -0.01669 -0.01489 -0.02587 1.53550 Item Value Threshold Converged? Maximum Force 0.059066 0.000450 NO RMS Force 0.018280 0.000300 NO Maximum Displacement 0.300025 0.001800 NO RMS Displacement 0.155841 0.001200 NO Predicted change in Energy=-3.829814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.017287 0.017287 2 17 0 0.000000 -0.143153 2.163751 3 17 0 2.120033 -0.145731 -0.145731 4 17 0 0.000000 2.163751 -0.143153 5 9 0 0.000000 -0.018626 -1.727207 6 9 0 0.000000 -1.727207 -0.018626 7 17 0 -2.120033 -0.145731 -0.145731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.152452 0.000000 3 Cl 2.132531 3.135004 0.000000 4 Cl 2.152452 3.262456 3.135004 0.000000 5 F 1.744863 3.892950 2.647973 2.696663 0.000000 6 F 1.744863 2.696663 2.647973 3.892950 2.416299 7 Cl 2.132531 3.135004 4.240066 3.135004 2.647973 6 7 6 F 0.000000 7 Cl 2.647973 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.169097 2 17 0 0.000000 1.631228 -1.235233 3 17 0 2.120033 0.000000 0.399639 4 17 0 0.000000 -1.631228 -1.235233 5 9 0 0.000000 -1.208149 1.428035 6 9 0 0.000000 1.208149 1.428035 7 17 0 -2.120033 0.000000 0.399639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1542740 0.9897516 0.9091245 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.8353812137 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.69D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.46215912 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0034 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 -0.050774374 -0.050774374 2 17 0.000000000 0.008073143 -0.001934452 3 17 0.005006521 0.004489832 0.004489832 4 17 0.000000000 -0.001934452 0.008073143 5 9 0.000000000 -0.001046795 0.036702815 6 9 0.000000000 0.036702815 -0.001046795 7 17 -0.005006521 0.004489832 0.004489832 ------------------------------------------------------------------- Cartesian Forces: Max 0.050774374 RMS 0.019665124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036673495 RMS 0.010231268 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.02D-02 DEPred=-3.83D-02 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-01 DXNew= 1.4270D+00 2.1520D+00 Trust test= 5.28D-01 RLast= 7.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01488 0.07569 0.08454 0.09158 0.09259 Eigenvalues --- 0.09921 0.10644 0.11781 0.13285 0.17786 Eigenvalues --- 0.18470 0.18470 0.18544 0.21263 0.22286 RFO step: Lambda=-4.98427454D-02 EMin= 1.48755565D-02 Quartic linear search produced a step of -0.17051. Iteration 1 RMS(Cart)= 0.07763537 RMS(Int)= 0.09244394 Iteration 2 RMS(Cart)= 0.04641464 RMS(Int)= 0.04231346 Iteration 3 RMS(Cart)= 0.03897104 RMS(Int)= 0.00116189 Iteration 4 RMS(Cart)= 0.00000285 RMS(Int)= 0.00116189 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116189 ClnCor: largest displacement from symmetrization is 1.68D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06754 -0.00253 0.01660 0.03993 0.06071 4.12826 R2 4.02990 0.00429 0.01582 0.01430 0.03131 4.06121 R3 4.06754 -0.00253 0.01660 0.03993 0.06071 4.12826 R4 3.29731 -0.03667 0.01394 -0.58265 -0.57273 2.72459 R5 3.29731 -0.03667 0.01394 -0.58265 -0.57273 2.72459 R6 4.02990 0.00429 0.01582 0.01430 0.03131 4.06121 A1 1.64139 -0.00171 -0.01833 -0.03243 -0.05787 1.58352 A2 1.72001 -0.00880 -0.04255 -0.08342 -0.12546 1.59456 A3 1.51677 0.00443 0.01868 0.05151 0.07234 1.58911 A4 1.64139 -0.00506 -0.01833 -0.03852 -0.05787 1.58352 A5 1.64139 -0.00274 -0.01833 -0.04082 -0.05787 1.58352 A6 1.49272 0.00269 0.01935 0.04050 0.06482 1.55754 A7 1.49272 0.00414 0.01935 0.04913 0.06482 1.55754 A8 1.51677 0.00446 0.01868 0.05159 0.07234 1.58911 A9 1.64139 -0.00443 -0.01833 -0.04239 -0.05787 1.58352 A10 1.52963 -0.00009 0.00520 -0.01968 -0.01922 1.51041 A11 1.49272 0.00564 0.01935 0.04528 0.06482 1.55754 A12 1.49272 0.00455 0.01935 0.04787 0.06482 1.55754 A13 3.13410 0.00098 0.00102 0.00807 0.00695 3.14106 A14 3.28278 -0.00677 -0.03666 -0.07095 -0.11574 3.16704 A15 3.23678 -0.00438 -0.02388 -0.03191 -0.05312 3.18366 A16 3.04643 0.00430 0.02387 0.03164 0.05309 3.09952 A17 3.30604 -0.00979 -0.03943 -0.10945 -0.13839 3.16765 A18 3.14159 -0.00081 0.00000 -0.00172 0.00000 3.14159 D1 1.65302 -0.00290 -0.01972 -0.04625 -0.06920 1.58383 D2 -1.64595 0.00233 0.01879 0.03979 0.06267 -1.58328 D3 1.72582 -0.00964 -0.04333 -0.09059 -0.13110 1.59472 D4 -1.51093 -0.00521 -0.01946 -0.05861 -0.07801 -1.58894 D5 -1.64595 0.00328 0.01879 0.04771 0.06267 -1.58328 D6 -1.49564 -0.00256 -0.01879 -0.04040 -0.06267 -1.55831 D7 1.51093 0.00528 0.01946 0.05881 0.07801 1.58894 D8 1.53550 -0.00086 0.00441 -0.02683 -0.02492 1.51058 Item Value Threshold Converged? Maximum Force 0.036673 0.000450 NO RMS Force 0.010231 0.000300 NO Maximum Displacement 0.373314 0.001800 NO RMS Displacement 0.125956 0.001200 NO Predicted change in Energy=-4.497756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.088526 -0.088526 2 17 0 0.000000 -0.114478 2.095898 3 17 0 2.148744 -0.116199 -0.116199 4 17 0 0.000000 2.095898 -0.114478 5 9 0 0.000000 -0.132050 -1.529657 6 9 0 0.000000 -1.529657 -0.132050 7 17 0 -2.148744 -0.116199 -0.116199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.184579 0.000000 3 Cl 2.149101 3.083907 0.000000 4 Cl 2.184579 3.125944 3.083907 0.000000 5 F 1.441788 3.625598 2.572006 2.639410 0.000000 6 F 1.441788 2.639410 2.572006 3.625598 1.976516 7 Cl 2.149101 3.083907 4.297488 3.083907 2.572006 6 7 6 F 0.000000 7 Cl 2.572006 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.310451 2 17 0 0.000000 1.562972 -1.215819 3 17 0 2.148744 0.000000 0.349587 4 17 0 0.000000 -1.562972 -1.215819 5 9 0 0.000000 -0.988258 1.360261 6 9 0 0.000000 0.988258 1.360261 7 17 0 -2.148744 0.000000 0.349587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850630 0.9944060 0.9519848 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 907.9155850482 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.57D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.42240198 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0029 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 0.145862335 0.145862335 2 17 0.000000000 -0.000880409 0.003892703 3 17 0.011006536 0.001544571 0.001544571 4 17 0.000000000 0.003892703 -0.000880409 5 9 0.000000000 0.026699077 -0.178662849 6 9 0.000000000 -0.178662849 0.026699077 7 17 -0.011006536 0.001544571 0.001544571 ------------------------------------------------------------------- Cartesian Forces: Max 0.178662849 RMS 0.071747519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177775455 RMS 0.045321699 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 3.98D-02 DEPred=-4.50D-02 R=-8.84D-01 Trust test=-8.84D-01 RLast= 8.98D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59997. Iteration 1 RMS(Cart)= 0.05347909 RMS(Int)= 0.03594061 Iteration 2 RMS(Cart)= 0.03312911 RMS(Int)= 0.00061241 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00061236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061236 ClnCor: largest displacement from symmetrization is 2.17D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12826 0.00390 -0.03642 0.00000 -0.03689 4.09136 R2 4.06121 0.01096 -0.01879 0.00000 -0.01880 4.04242 R3 4.12826 0.00390 -0.03642 0.00000 -0.03689 4.09136 R4 2.72459 0.17778 0.34362 0.00000 0.34406 3.06864 R5 2.72459 0.17778 0.34362 0.00000 0.34406 3.06864 R6 4.06121 0.01096 -0.01879 0.00000 -0.01880 4.04242 A1 1.58352 -0.00076 0.03472 0.00000 0.03568 1.61919 A2 1.59456 -0.00262 0.07527 0.00000 0.07570 1.67026 A3 1.58911 -0.01138 -0.04340 0.00000 -0.04402 1.54509 A4 1.58352 -0.00214 0.03472 0.00000 0.03568 1.61919 A5 1.58352 -0.00112 0.03472 0.00000 0.03568 1.61919 A6 1.55754 0.00107 -0.03889 0.00000 -0.03895 1.51859 A7 1.55754 0.00152 -0.03889 0.00000 -0.03895 1.51859 A8 1.58911 -0.01137 -0.04340 0.00000 -0.04402 1.54509 A9 1.58352 -0.00203 0.03472 0.00000 0.03568 1.61919 A10 1.51041 0.02537 0.01153 0.00000 0.01234 1.52276 A11 1.55754 0.00231 -0.03889 0.00000 -0.03895 1.51859 A12 1.55754 0.00211 -0.03889 0.00000 -0.03895 1.51859 A13 3.14106 0.00031 -0.00417 0.00000 -0.00327 3.13778 A14 3.16704 -0.00290 0.06944 0.00000 0.07135 3.23839 A15 3.18366 -0.01399 0.03187 0.00000 0.03168 3.21534 A16 3.09952 0.01399 -0.03185 0.00000 -0.03167 3.06785 A17 3.16765 -0.00329 0.08303 0.00000 0.08101 3.24866 A18 3.14159 -0.00018 0.00000 0.00000 0.00000 3.14159 D1 1.58383 -0.00082 0.04152 0.00000 0.04051 1.62433 D2 -1.58328 0.00058 -0.03760 0.00000 -0.03734 -1.62062 D3 1.59472 -0.00267 0.07866 0.00000 0.07813 1.67285 D4 -1.58894 0.01132 0.04680 0.00000 0.04645 -1.54249 D5 -1.58328 0.00096 -0.03760 0.00000 -0.03734 -1.62062 D6 -1.55831 -0.00066 0.03760 0.00000 0.03734 -1.52097 D7 1.58894 -0.01132 -0.04680 0.00000 -0.04645 1.54249 D8 1.51058 0.02532 0.01495 0.00000 0.01478 1.52536 Item Value Threshold Converged? Maximum Force 0.177775 0.000450 NO RMS Force 0.045322 0.000300 NO Maximum Displacement 0.224607 0.001800 NO RMS Displacement 0.075706 0.001200 NO Predicted change in Energy=-3.638431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.025128 -0.025128 2 17 0 0.000000 -0.132750 2.137250 3 17 0 2.133588 -0.134174 -0.134174 4 17 0 0.000000 2.137250 -0.132750 5 9 0 0.000000 -0.064129 -1.648514 6 9 0 0.000000 -1.648514 -0.064129 7 17 0 -2.133588 -0.134174 -0.134174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.165055 0.000000 3 Cl 2.139154 3.116339 0.000000 4 Cl 2.165055 3.210266 3.116339 0.000000 5 F 1.623855 3.786387 2.617313 2.672754 0.000000 6 F 1.623855 2.672754 2.617313 3.786387 2.240659 7 Cl 2.139154 3.116339 4.267176 3.116339 2.617313 6 7 6 F 0.000000 7 Cl 2.617313 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.225467 2 17 0 0.000000 1.605133 -1.227465 3 17 0 2.133588 0.000000 0.379682 4 17 0 0.000000 -1.605133 -1.227465 5 9 0 0.000000 -1.120329 1.400953 6 9 0 0.000000 1.120329 1.400953 7 17 0 -2.133588 0.000000 0.379682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046267 0.9909013 0.9251746 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 887.3804198491 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.10D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2438.47340587 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.008362991 -0.008362991 2 17 0.000000000 0.004887124 0.000009469 3 17 0.006751488 0.003412251 0.003412251 4 17 0.000000000 0.000009469 0.004887124 5 9 0.000000000 0.003778532 -0.007136636 6 9 0.000000000 -0.007136636 0.003778532 7 17 -0.006751488 0.003412251 0.003412251 ------------------------------------------------------------------- Cartesian Forces: Max 0.008362991 RMS 0.004658858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007467898 RMS 0.004182376 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07370 0.08462 0.08632 0.09259 0.09281 Eigenvalues --- 0.09901 0.11464 0.12901 0.17561 0.17999 Eigenvalues --- 0.18470 0.18470 0.20687 0.21407 0.23015 RFO step: Lambda=-3.92722473D-03 EMin= 7.36983132D-02 Quartic linear search produced a step of -0.02089. Iteration 1 RMS(Cart)= 0.03531548 RMS(Int)= 0.00107532 Iteration 2 RMS(Cart)= 0.00106961 RMS(Int)= 0.00056045 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00056045 ClnCor: largest displacement from symmetrization is 3.87D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09136 -0.00023 -0.00050 0.02386 0.02446 4.11582 R2 4.04242 0.00639 -0.00026 0.04429 0.04398 4.08639 R3 4.09136 -0.00023 -0.00050 0.02386 0.02446 4.11582 R4 3.06864 0.00704 0.00478 0.00400 0.00771 3.07635 R5 3.06864 0.00704 0.00478 0.00400 0.00771 3.07635 R6 4.04242 0.00639 -0.00026 0.04429 0.04398 4.08639 A1 1.61919 -0.00147 0.00046 -0.02312 -0.02394 1.59526 A2 1.67026 -0.00616 0.00104 -0.06180 -0.06078 1.60947 A3 1.54509 0.00081 -0.00059 0.01295 0.01285 1.55794 A4 1.61919 -0.00427 0.00046 -0.02291 -0.02394 1.59526 A5 1.61919 -0.00228 0.00046 -0.02446 -0.02394 1.59526 A6 1.51859 0.00217 -0.00054 0.02756 0.02710 1.54568 A7 1.51859 0.00327 -0.00054 0.02864 0.02710 1.54568 A8 1.54509 0.00082 -0.00059 0.01284 0.01285 1.55794 A9 1.61919 -0.00389 0.00046 -0.02395 -0.02394 1.59526 A10 1.52276 0.00453 0.00014 0.03601 0.03508 1.55784 A11 1.51859 0.00463 -0.00054 0.02764 0.02710 1.54568 A12 1.51859 0.00395 -0.00054 0.02877 0.02710 1.54568 A13 3.13778 0.00070 -0.00008 0.00444 0.00316 3.14094 A14 3.23839 -0.00574 0.00093 -0.04603 -0.04787 3.19052 A15 3.21534 -0.00535 0.00045 -0.04885 -0.04793 3.16741 A16 3.06785 0.00532 -0.00045 0.04895 0.04793 3.11577 A17 3.24866 -0.00747 0.00120 -0.06010 -0.05620 3.19246 A18 3.14159 -0.00057 0.00000 0.00033 0.00000 3.14159 D1 1.62433 -0.00205 0.00060 -0.02910 -0.02810 1.59623 D2 -1.62062 0.00161 -0.00053 0.02466 0.02503 -1.59559 D3 1.67285 -0.00661 0.00111 -0.06447 -0.06275 1.61010 D4 -1.54249 -0.00124 0.00066 -0.01565 -0.01483 -1.55732 D5 -1.62062 0.00239 -0.00053 0.02597 0.02503 -1.59559 D6 -1.52097 -0.00181 0.00053 -0.02452 -0.02503 -1.54600 D7 1.54249 0.00126 -0.00066 0.01554 0.01483 1.55732 D8 1.52536 0.00411 0.00021 0.03329 0.03310 1.55846 Item Value Threshold Converged? Maximum Force 0.007468 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.066444 0.001800 NO RMS Displacement 0.035307 0.001200 NO Predicted change in Energy=-2.004356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.055774 -0.055774 2 17 0 0.000000 -0.097891 2.121815 3 17 0 2.161080 -0.109722 -0.109722 4 17 0 0.000000 2.121815 -0.097891 5 9 0 0.000000 -0.066323 -1.683675 6 9 0 0.000000 -1.683675 -0.066323 7 17 0 -2.161080 -0.109722 -0.109722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.177996 0.000000 3 Cl 2.162427 3.106471 0.000000 4 Cl 2.177996 3.139138 3.106471 0.000000 5 F 1.627935 3.805621 2.673851 2.702343 0.000000 6 F 1.627935 2.702343 2.673851 3.805621 2.287281 7 Cl 2.162427 3.106471 4.322161 3.106471 2.673851 6 7 6 F 0.000000 7 Cl 2.673851 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.273453 2 17 0 0.000000 1.569569 -1.236554 3 17 0 2.161080 0.000000 0.349746 4 17 0 0.000000 -1.569569 -1.236554 5 9 0 0.000000 -1.143640 1.432012 6 9 0 0.000000 1.143640 1.432012 7 17 0 -2.161080 0.000000 0.349746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096521 0.9673710 0.9211837 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 882.2680584121 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.29D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.47501605 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.001929216 0.001929216 2 17 0.000000000 -0.000352960 -0.000181494 3 17 -0.000325798 -0.000836880 -0.000836880 4 17 0.000000000 -0.000181494 -0.000352960 5 9 0.000000000 -0.000854749 0.001133746 6 9 0.000000000 0.001133746 -0.000854749 7 17 0.000325798 -0.000836880 -0.000836880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929216 RMS 0.000839628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628519 RMS 0.000712670 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -1.61D-03 DEPred=-2.00D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.2000D+00 5.5206D-01 Trust test= 8.03D-01 RLast= 1.84D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07567 0.08483 0.08807 0.09259 0.09575 Eigenvalues --- 0.09890 0.11539 0.13115 0.17650 0.17736 Eigenvalues --- 0.18470 0.18470 0.20585 0.21539 0.25162 RFO step: Lambda=-1.72583903D-05 EMin= 7.56650649D-02 Quartic linear search produced a step of -0.13753. Iteration 1 RMS(Cart)= 0.00578897 RMS(Int)= 0.00007265 Iteration 2 RMS(Cart)= 0.00003202 RMS(Int)= 0.00006577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006577 ClnCor: largest displacement from symmetrization is 1.81D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11582 -0.00017 -0.00336 -0.00144 -0.00481 4.11101 R2 4.08639 -0.00028 -0.00605 0.00349 -0.00256 4.08383 R3 4.11582 -0.00017 -0.00336 -0.00144 -0.00481 4.11101 R4 3.07635 -0.00113 -0.00106 0.00016 -0.00090 3.07545 R5 3.07635 -0.00113 -0.00106 0.00016 -0.00090 3.07545 R6 4.08639 -0.00028 -0.00605 0.00349 -0.00256 4.08383 A1 1.59526 0.00036 0.00329 0.00187 0.00518 1.60044 A2 1.60947 0.00052 0.00836 -0.00391 0.00449 1.61396 A3 1.55794 0.00017 -0.00177 0.00206 0.00027 1.55820 A4 1.59526 0.00104 0.00329 0.00177 0.00518 1.60044 A5 1.59526 0.00056 0.00329 0.00176 0.00518 1.60044 A6 1.54568 -0.00046 -0.00373 -0.00185 -0.00546 1.54022 A7 1.54568 -0.00073 -0.00373 -0.00175 -0.00546 1.54022 A8 1.55794 0.00017 -0.00177 0.00207 0.00027 1.55820 A9 1.59526 0.00099 0.00329 0.00172 0.00518 1.60044 A10 1.55784 -0.00085 -0.00482 -0.00022 -0.00502 1.55281 A11 1.54568 -0.00101 -0.00373 -0.00179 -0.00546 1.54022 A12 1.54568 -0.00089 -0.00373 -0.00173 -0.00546 1.54022 A13 3.14094 -0.00010 -0.00044 0.00002 -0.00028 3.14066 A14 3.19052 0.00140 0.00658 0.00364 0.01036 3.20088 A15 3.16741 0.00069 0.00659 -0.00185 0.00476 3.17217 A16 3.11577 -0.00068 -0.00659 0.00184 -0.00476 3.11102 A17 3.19246 0.00163 0.00773 0.00343 0.01106 3.20352 A18 3.14159 0.00014 0.00000 -0.00001 0.00000 3.14159 D1 1.59623 0.00040 0.00386 0.00184 0.00553 1.60176 D2 -1.59559 -0.00037 -0.00344 -0.00184 -0.00525 -1.60084 D3 1.61010 0.00057 0.00863 -0.00382 0.00479 1.61488 D4 -1.55732 -0.00012 0.00204 -0.00197 0.00003 -1.55729 D5 -1.59559 -0.00056 -0.00344 -0.00174 -0.00525 -1.60084 D6 -1.54600 0.00043 0.00344 0.00183 0.00525 -1.54075 D7 1.55732 0.00012 -0.00204 0.00199 -0.00003 1.55729 D8 1.55846 -0.00081 -0.00455 -0.00013 -0.00473 1.55373 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.012603 0.001800 NO RMS Displacement 0.005805 0.001200 NO Predicted change in Energy=-4.783111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.050911 -0.050911 2 17 0 0.000000 -0.097861 2.124034 3 17 0 2.159085 -0.116391 -0.116391 4 17 0 0.000000 2.124034 -0.097861 5 9 0 0.000000 -0.065545 -1.678305 6 9 0 0.000000 -1.678305 -0.065545 7 17 0 -2.159085 -0.116391 -0.116391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.175452 0.000000 3 Cl 2.161070 3.111511 0.000000 4 Cl 2.175452 3.142235 3.111511 0.000000 5 F 1.627459 3.802476 2.665297 2.700381 0.000000 6 F 1.627459 2.700381 2.665297 3.802476 2.280787 7 Cl 2.161070 3.111511 4.318171 3.111511 2.665297 6 7 6 F 0.000000 7 Cl 2.665297 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.265808 2 17 0 0.000000 1.571118 -1.238912 3 17 0 2.159085 0.000000 0.358410 4 17 0 0.000000 -1.571118 -1.238912 5 9 0 0.000000 -1.140393 1.426897 6 9 0 0.000000 1.140393 1.426897 7 17 0 -2.159085 0.000000 0.358410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090495 0.9682103 0.9220987 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 882.7200545003 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.26D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2438.47506719 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000185449 0.000185449 2 17 0.000000000 0.000027262 -0.000227305 3 17 0.000169244 -0.000023588 -0.000023588 4 17 0.000000000 -0.000227305 0.000027262 5 9 0.000000000 -0.000023676 0.000085447 6 9 0.000000000 0.000085447 -0.000023676 7 17 -0.000169244 -0.000023588 -0.000023588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227305 RMS 0.000108855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227840 RMS 0.000076069 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -5.11D-05 DEPred=-4.78D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.2000D+00 8.3068D-02 Trust test= 1.07D+00 RLast= 2.77D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.07427 0.08480 0.08749 0.09259 0.09329 Eigenvalues --- 0.09889 0.11661 0.13002 0.17394 0.17634 Eigenvalues --- 0.18470 0.18470 0.20660 0.21488 0.25255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.62089673D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03177 -0.03177 Iteration 1 RMS(Cart)= 0.00052141 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 4.31D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11101 -0.00023 -0.00015 -0.00132 -0.00148 4.10953 R2 4.08383 0.00017 -0.00008 0.00109 0.00101 4.08484 R3 4.11101 -0.00023 -0.00015 -0.00132 -0.00148 4.10953 R4 3.07545 -0.00009 -0.00003 -0.00034 -0.00036 3.07509 R5 3.07545 -0.00009 -0.00003 -0.00034 -0.00036 3.07509 R6 4.08383 0.00017 -0.00008 0.00109 0.00101 4.08484 A1 1.60044 0.00001 0.00016 0.00009 0.00026 1.60069 A2 1.61396 -0.00002 0.00014 -0.00030 -0.00016 1.61381 A3 1.55820 0.00002 0.00001 0.00009 0.00010 1.55831 A4 1.60044 0.00002 0.00016 0.00007 0.00026 1.60069 A5 1.60044 0.00001 0.00016 0.00010 0.00026 1.60069 A6 1.54022 -0.00001 -0.00017 -0.00008 -0.00026 1.53996 A7 1.54022 -0.00002 -0.00017 -0.00009 -0.00026 1.53996 A8 1.55820 0.00002 0.00001 0.00009 0.00010 1.55831 A9 1.60044 0.00002 0.00016 0.00009 0.00026 1.60069 A10 1.55281 -0.00002 -0.00016 0.00011 -0.00004 1.55277 A11 1.54022 -0.00002 -0.00017 -0.00007 -0.00026 1.53996 A12 1.54022 -0.00002 -0.00017 -0.00009 -0.00026 1.53996 A13 3.14066 0.00000 -0.00001 0.00001 -0.00001 3.14065 A14 3.20088 0.00003 0.00033 0.00016 0.00051 3.20139 A15 3.17217 0.00000 0.00015 -0.00020 -0.00006 3.17211 A16 3.11102 0.00000 -0.00015 0.00020 0.00006 3.11107 A17 3.20352 0.00004 0.00035 0.00018 0.00052 3.20405 A18 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D1 1.60176 0.00001 0.00018 0.00008 0.00026 1.60202 D2 -1.60084 -0.00001 -0.00017 -0.00009 -0.00026 -1.60110 D3 1.61488 -0.00002 0.00015 -0.00029 -0.00014 1.61474 D4 -1.55729 -0.00002 0.00000 -0.00009 -0.00009 -1.55737 D5 -1.60084 -0.00001 -0.00017 -0.00010 -0.00026 -1.60110 D6 -1.54075 0.00001 0.00017 0.00008 0.00026 -1.54050 D7 1.55729 0.00002 0.00000 0.00009 0.00009 1.55737 D8 1.55373 -0.00002 -0.00015 0.00011 -0.00003 1.55370 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-5.856307D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1755 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.1611 -DE/DX = 0.0002 ! ! R3 R(1,4) 2.1755 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.6275 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.6275 -DE/DX = -0.0001 ! ! R6 R(1,7) 2.1611 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 91.6984 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.4733 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.2786 -DE/DX = 0.0 ! ! A4 A(2,1,7) 91.6984 -DE/DX = 0.0 ! ! A5 A(3,1,4) 91.6984 -DE/DX = 0.0 ! ! A6 A(3,1,5) 88.2481 -DE/DX = 0.0 ! ! A7 A(3,1,6) 88.2481 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.2786 -DE/DX = 0.0 ! ! A9 A(4,1,7) 91.6984 -DE/DX = 0.0 ! ! A10 A(5,1,6) 88.9696 -DE/DX = 0.0 ! ! A11 A(5,1,7) 88.2481 -DE/DX = 0.0 ! ! A12 A(6,1,7) 88.2481 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 179.9466 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 183.3969 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 181.7518 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 178.2482 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 183.5483 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 91.7742 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -91.7214 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 92.5259 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -89.2259 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -91.7214 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.2786 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 89.2259 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 89.0222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.050911 -0.050911 2 17 0 0.000000 -0.097861 2.124034 3 17 0 2.159085 -0.116391 -0.116391 4 17 0 0.000000 2.124034 -0.097861 5 9 0 0.000000 -0.065545 -1.678305 6 9 0 0.000000 -1.678305 -0.065545 7 17 0 -2.159085 -0.116391 -0.116391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.175452 0.000000 3 Cl 2.161070 3.111511 0.000000 4 Cl 2.175452 3.142235 3.111511 0.000000 5 F 1.627459 3.802476 2.665297 2.700381 0.000000 6 F 1.627459 2.700381 2.665297 3.802476 2.280787 7 Cl 2.161070 3.111511 4.318171 3.111511 2.665297 6 7 6 F 0.000000 7 Cl 2.665297 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.265808 2 17 0 0.000000 1.571118 -1.238912 3 17 0 2.159085 0.000000 0.358410 4 17 0 0.000000 -1.571118 -1.238912 5 9 0 0.000000 -1.140393 1.426897 6 9 0 0.000000 1.140393 1.426897 7 17 0 -2.159085 0.000000 0.358410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090495 0.9682103 0.9220987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58905-101.58905-101.58628-101.58628 -89.24429 Alpha occ. eigenvalues -- -24.76507 -24.76507 -9.50705 -9.50703 -9.50454 Alpha occ. eigenvalues -- -9.50453 -8.26391 -7.27259 -7.27258 -7.27008 Alpha occ. eigenvalues -- -7.27006 -7.26002 -7.26001 -7.26001 -7.26001 Alpha occ. eigenvalues -- -7.25750 -7.25749 -7.25745 -7.25745 -6.22882 Alpha occ. eigenvalues -- -6.22856 -6.22686 -1.30457 -1.24412 -0.96691 Alpha occ. eigenvalues -- -0.87763 -0.85775 -0.84743 -0.76432 -0.61269 Alpha occ. eigenvalues -- -0.60407 -0.58393 -0.50245 -0.48720 -0.46360 Alpha occ. eigenvalues -- -0.45803 -0.41633 -0.40589 -0.38173 -0.37478 Alpha occ. eigenvalues -- -0.37211 -0.35592 -0.35521 -0.33923 -0.33238 Alpha occ. eigenvalues -- -0.33037 Alpha virt. eigenvalues -- -0.22658 -0.11295 -0.05816 -0.02744 0.25557 Alpha virt. eigenvalues -- 0.30723 0.30767 0.32042 0.34641 0.36537 Alpha virt. eigenvalues -- 0.36859 0.37060 0.39441 0.40084 0.40308 Alpha virt. eigenvalues -- 0.42141 0.44227 0.48521 0.49642 0.50826 Alpha virt. eigenvalues -- 0.52336 0.53131 0.53506 0.54188 0.57463 Alpha virt. eigenvalues -- 0.60529 0.66415 0.66611 0.67774 0.80683 Alpha virt. eigenvalues -- 0.81000 0.82512 0.83083 0.83202 0.83237 Alpha virt. eigenvalues -- 0.83590 0.84594 0.85652 0.85973 0.86544 Alpha virt. eigenvalues -- 0.86612 0.86882 0.92787 0.95077 0.95584 Alpha virt. eigenvalues -- 1.12115 1.12528 1.16459 1.18010 1.21684 Alpha virt. eigenvalues -- 1.22348 1.24872 1.31367 1.38831 1.42240 Alpha virt. eigenvalues -- 1.75901 1.78756 1.79875 1.81567 1.84690 Alpha virt. eigenvalues -- 1.90987 1.93971 2.00857 2.00927 2.12694 Alpha virt. eigenvalues -- 2.57232 2.65007 3.84686 4.11986 4.21599 Alpha virt. eigenvalues -- 4.22269 4.24290 4.49878 5.17888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.498196 0.149838 0.159200 0.149838 0.077924 0.077924 2 Cl 0.149838 17.096369 -0.068778 -0.054236 0.002908 -0.022365 3 Cl 0.159200 -0.068778 17.054722 -0.068778 -0.026697 -0.026697 4 Cl 0.149838 -0.054236 -0.068778 17.096369 -0.022365 0.002908 5 F 0.077924 0.002908 -0.026697 -0.022365 9.316701 -0.021997 6 F 0.077924 -0.022365 -0.026697 0.002908 -0.021997 9.316701 7 Cl 0.159200 -0.068778 0.006230 -0.068778 -0.026697 -0.026697 7 1 S 0.159200 2 Cl -0.068778 3 Cl 0.006230 4 Cl -0.068778 5 F -0.026697 6 F -0.026697 7 Cl 17.054722 Mulliken charges: 1 1 S 0.727879 2 Cl -0.034959 3 Cl -0.029202 4 Cl -0.034959 5 F -0.299778 6 F -0.299778 7 Cl -0.029202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.727879 2 Cl -0.034959 3 Cl -0.029202 4 Cl -0.034959 5 F -0.299778 6 F -0.299778 7 Cl -0.029202 Electronic spatial extent (au): = 1449.2834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3689 Tot= 0.3689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1063 YY= -73.6924 ZZ= -73.5942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0246 YY= -0.5615 ZZ= -0.4632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.9322 XYY= 0.0000 XXY= 0.0000 XXZ= 6.4447 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.9109 YYYY= -506.2763 ZZZZ= -435.2246 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -219.4985 XXZZ= -206.1612 YYZZ= -145.9399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.827200545003D+02 E-N=-7.558350055047D+03 KE= 2.430436479761D+03 Symmetry A1 KE= 1.238533156512D+03 Symmetry A2 KE= 9.823953442747D+01 Symmetry B1 KE= 5.020730799746D+02 Symmetry B2 KE= 5.915907088472D+02 B after Tr= 0.000000 0.068678 0.068678 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=2.17545231 B2=2.16107022 B3=2.17545231 B4=1.62745929 B5=1.62745929 B6=2.16107022 A1=91.6984251 A2=92.47328001 A3=88.24813923 A4=89.27856284 A5=91.6984251 D1=-91.77417315 D2=-178.24817815 D3=88.22582685 D4=176.45165371 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl4F2S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl4F2 (cis)\\0,1 \S,0.,-0.0509112206,-0.0509112206\Cl,0.,-0.0978613191,2.1240343974\Cl, 2.1590852871,-0.1163911045,-0.1163911045\Cl,0.,2.1240343974,-0.0978613 191\F,0.,-0.0655451146,-1.6783047172\F,0.,-1.6783047172,-0.0655451146\ Cl,-2.1590852871,-0.1163911045,-0.1163911045\\Version=EM64L-G09RevD.01 \State=1-A1\HF=-2438.4750672\RMSD=7.902e-09\RMSF=1.089e-04\Dipole=0.,0 .1026407,0.1026407\Quadrupole=0.7617923,-0.3808962,-0.3808962,0.,0.,0. 0365381\PG=C02V [C2(S1),SGV(Cl2F2),SGV'(Cl2)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 3 minutes 53.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:40:29 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-13362/402298/Gau-22602.chk" ------------ SCl4F2 (cis) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,-0.0509112206,-0.0509112206 Cl,0,0.,-0.0978613191,2.1240343974 Cl,0,2.1590852871,-0.1163911045,-0.1163911045 Cl,0,0.,2.1240343974,-0.0978613191 F,0,0.,-0.0655451146,-1.6783047172 F,0,0.,-1.6783047172,-0.0655451146 Cl,0,-2.1590852871,-0.1163911045,-0.1163911045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1755 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1611 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1755 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6275 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6275 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.1611 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 91.6984 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 92.4733 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.2786 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 91.6984 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 91.6984 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 88.2481 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 88.2481 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 89.2786 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 91.6984 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 88.9696 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 88.2481 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 88.2481 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 179.9466 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 183.3969 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 181.7518 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 178.2482 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 183.5483 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 91.7742 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -91.7214 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 92.5259 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -89.2259 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -91.7214 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -88.2786 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 89.2259 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 89.0222 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 -0.050911 -0.050911 2 17 0 0.000000 -0.097861 2.124034 3 17 0 2.159085 -0.116391 -0.116391 4 17 0 0.000000 2.124034 -0.097861 5 9 0 0.000000 -0.065545 -1.678305 6 9 0 0.000000 -1.678305 -0.065545 7 17 0 -2.159085 -0.116391 -0.116391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.175452 0.000000 3 Cl 2.161070 3.111511 0.000000 4 Cl 2.175452 3.142235 3.111511 0.000000 5 F 1.627459 3.802476 2.665297 2.700381 0.000000 6 F 1.627459 2.700381 2.665297 3.802476 2.280787 7 Cl 2.161070 3.111511 4.318171 3.111511 2.665297 6 7 6 F 0.000000 7 Cl 2.665297 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.265808 2 17 0 0.000000 1.571118 -1.238912 3 17 0 2.159085 0.000000 0.358410 4 17 0 0.000000 -1.571118 -1.238912 5 9 0 0.000000 -1.140393 1.426897 6 9 0 0.000000 1.140393 1.426897 7 17 0 -2.159085 0.000000 0.358410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090495 0.9682103 0.9220987 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 882.7200545003 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.26D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402298/Gau-22602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2438.47506719 A.U. after 1 cycles NFock= 1 Conv=0.96D-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 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.14D+02 6.73D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.65D+01 1.16D+00. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 1.75D+00 5.66D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 6.95D-02 8.10D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.29D-03 7.10D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.16D-05 1.17D-03. 15 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 1.29D-07 8.48D-05. 7 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 3.44D-10 4.28D-06. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 8.66D-13 2.09D-07. 2 vectors produced by pass 9 Test12= 2.52D-14 6.67D-09 XBig12= 2.02D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 117 with 15 vectors. Isotropic polarizability for W= 0.000000 73.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58905-101.58905-101.58628-101.58628 -89.24429 Alpha occ. eigenvalues -- -24.76507 -24.76507 -9.50705 -9.50703 -9.50454 Alpha occ. eigenvalues -- -9.50453 -8.26391 -7.27259 -7.27258 -7.27008 Alpha occ. eigenvalues -- -7.27006 -7.26002 -7.26001 -7.26001 -7.26001 Alpha occ. eigenvalues -- -7.25750 -7.25749 -7.25745 -7.25745 -6.22882 Alpha occ. eigenvalues -- -6.22856 -6.22686 -1.30457 -1.24412 -0.96691 Alpha occ. eigenvalues -- -0.87763 -0.85775 -0.84743 -0.76432 -0.61269 Alpha occ. eigenvalues -- -0.60407 -0.58393 -0.50245 -0.48720 -0.46360 Alpha occ. eigenvalues -- -0.45803 -0.41633 -0.40589 -0.38173 -0.37478 Alpha occ. eigenvalues -- -0.37211 -0.35592 -0.35521 -0.33923 -0.33238 Alpha occ. eigenvalues -- -0.33037 Alpha virt. eigenvalues -- -0.22658 -0.11295 -0.05816 -0.02744 0.25557 Alpha virt. eigenvalues -- 0.30723 0.30767 0.32042 0.34641 0.36537 Alpha virt. eigenvalues -- 0.36859 0.37060 0.39441 0.40084 0.40308 Alpha virt. eigenvalues -- 0.42141 0.44227 0.48521 0.49642 0.50826 Alpha virt. eigenvalues -- 0.52336 0.53131 0.53506 0.54188 0.57463 Alpha virt. eigenvalues -- 0.60529 0.66415 0.66611 0.67774 0.80683 Alpha virt. eigenvalues -- 0.81000 0.82512 0.83083 0.83202 0.83237 Alpha virt. eigenvalues -- 0.83590 0.84594 0.85652 0.85973 0.86544 Alpha virt. eigenvalues -- 0.86612 0.86882 0.92787 0.95077 0.95584 Alpha virt. eigenvalues -- 1.12115 1.12528 1.16459 1.18010 1.21684 Alpha virt. eigenvalues -- 1.22348 1.24872 1.31367 1.38831 1.42240 Alpha virt. eigenvalues -- 1.75901 1.78756 1.79875 1.81567 1.84690 Alpha virt. eigenvalues -- 1.90987 1.93971 2.00857 2.00927 2.12694 Alpha virt. eigenvalues -- 2.57232 2.65007 3.84686 4.11986 4.21599 Alpha virt. eigenvalues -- 4.22269 4.24290 4.49878 5.17888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.498196 0.149838 0.159200 0.149838 0.077924 0.077924 2 Cl 0.149838 17.096369 -0.068778 -0.054236 0.002908 -0.022365 3 Cl 0.159200 -0.068778 17.054722 -0.068778 -0.026697 -0.026697 4 Cl 0.149838 -0.054236 -0.068778 17.096369 -0.022365 0.002908 5 F 0.077924 0.002908 -0.026697 -0.022365 9.316701 -0.021997 6 F 0.077924 -0.022365 -0.026697 0.002908 -0.021997 9.316701 7 Cl 0.159200 -0.068778 0.006230 -0.068778 -0.026697 -0.026697 7 1 S 0.159200 2 Cl -0.068778 3 Cl 0.006230 4 Cl -0.068778 5 F -0.026697 6 F -0.026697 7 Cl 17.054722 Mulliken charges: 1 1 S 0.727879 2 Cl -0.034959 3 Cl -0.029202 4 Cl -0.034959 5 F -0.299778 6 F -0.299778 7 Cl -0.029202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.727879 2 Cl -0.034959 3 Cl -0.029202 4 Cl -0.034959 5 F -0.299778 6 F -0.299778 7 Cl -0.029202 APT charges: 1 1 S 2.713082 2 Cl -0.391157 3 Cl -0.371111 4 Cl -0.391157 5 F -0.594274 6 F -0.594274 7 Cl -0.371111 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.713082 2 Cl -0.391157 3 Cl -0.371111 4 Cl -0.391157 5 F -0.594274 6 F -0.594274 7 Cl -0.371111 Electronic spatial extent (au): = 1449.2834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3689 Tot= 0.3689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1063 YY= -73.6924 ZZ= -73.5942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0246 YY= -0.5615 ZZ= -0.4632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.9322 XYY= 0.0000 XXY= 0.0000 XXZ= 6.4447 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.9109 YYYY= -506.2764 ZZZZ= -435.2246 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -219.4985 XXZZ= -206.1612 YYZZ= -145.9399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.827200545003D+02 E-N=-7.558350054884D+03 KE= 2.430436479647D+03 Symmetry A1 KE= 1.238533156505D+03 Symmetry A2 KE= 9.823953439773D+01 Symmetry B1 KE= 5.020730799260D+02 Symmetry B2 KE= 5.915907088175D+02 Exact polarizability: 87.759 0.000 70.202 0.000 0.000 61.599 Approx polarizability: 146.471 0.000 122.033 0.000 0.000 105.803 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9703 0.0032 0.0045 0.0049 8.0253 13.3110 Low frequencies --- 162.5808 176.3654 189.1473 Diagonal vibrational polarizability: 39.4191687 19.9695445 19.0306943 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 A1 B2 A2 Frequencies -- 162.5808 176.3652 189.1473 Red. masses -- 33.8025 27.4409 32.0583 Frc consts -- 0.5264 0.5029 0.6758 IR Inten -- 0.0105 0.0083 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 2 17 0.00 0.31 0.37 0.00 -0.19 -0.06 0.56 0.00 0.00 3 17 0.02 0.00 -0.48 0.00 0.47 0.00 0.00 0.32 0.00 4 17 0.00 -0.31 0.37 0.00 -0.19 0.06 -0.56 0.00 0.00 5 9 0.00 0.11 0.16 0.00 -0.40 -0.27 0.30 0.00 0.00 6 9 0.00 -0.11 0.16 0.00 -0.40 0.27 -0.30 0.00 0.00 7 17 -0.02 0.00 -0.48 0.00 0.47 0.00 0.00 -0.32 0.00 4 5 6 B1 A1 A1 Frequencies -- 237.9898 248.9706 283.7780 Red. masses -- 33.4467 32.0645 33.3585 Frc consts -- 1.1161 1.1710 1.5828 IR Inten -- 0.0324 0.0451 4.7117 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.16 2 17 0.46 0.00 0.00 0.00 0.55 -0.02 0.00 -0.01 0.12 3 17 -0.27 0.00 -0.39 -0.09 0.00 0.28 0.65 0.00 0.07 4 17 0.46 0.00 0.00 0.00 -0.55 -0.02 0.00 0.01 0.12 5 9 -0.21 0.00 0.00 0.00 -0.06 -0.29 0.00 0.02 -0.22 6 9 -0.21 0.00 0.00 0.00 0.06 -0.29 0.00 -0.02 -0.22 7 17 -0.27 0.00 0.39 0.09 0.00 0.28 -0.65 0.00 0.07 7 8 9 B2 A2 A1 Frequencies -- 286.6231 315.4754 338.3454 Red. masses -- 30.7351 20.8889 27.3617 Frc consts -- 1.4877 1.2249 1.8455 IR Inten -- 4.3037 0.0000 10.8838 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 2 17 0.00 -0.30 0.50 -0.06 0.00 0.00 0.00 -0.22 0.37 3 17 0.00 0.15 0.00 0.00 -0.24 0.00 -0.19 0.00 0.01 4 17 0.00 -0.30 -0.50 0.06 0.00 0.00 0.00 0.22 0.37 5 9 0.00 0.29 0.23 0.66 0.00 0.00 0.00 -0.14 -0.46 6 9 0.00 0.29 -0.23 -0.66 0.00 0.00 0.00 0.14 -0.46 7 17 0.00 0.15 0.00 0.00 0.24 0.00 0.19 0.00 0.01 10 11 12 B1 B2 A1 Frequencies -- 357.4590 377.4994 456.8092 Red. masses -- 25.3164 24.1157 21.1904 Frc consts -- 1.9059 2.0248 2.6053 IR Inten -- 12.6748 53.6131 36.9975 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 0.00 0.00 0.00 0.52 0.00 0.00 0.00 -0.38 2 17 0.03 0.00 0.00 0.00 -0.19 0.01 0.00 -0.04 0.03 3 17 -0.41 0.00 0.12 0.00 -0.12 0.00 -0.05 0.00 0.07 4 17 0.03 0.00 0.00 0.00 -0.19 -0.01 0.00 0.04 0.03 5 9 0.55 0.00 0.00 0.00 0.13 -0.55 0.00 0.63 0.13 6 9 0.55 0.00 0.00 0.00 0.13 0.55 0.00 -0.63 0.13 7 17 -0.41 0.00 -0.12 0.00 -0.12 0.00 0.05 0.00 0.07 13 14 15 B1 B2 A1 Frequencies -- 505.7438 759.1663 773.7000 Red. masses -- 28.7328 23.4362 23.2062 Frc consts -- 4.3300 7.9581 8.1846 IR Inten -- 349.1405 180.4978 224.5744 Atom AN X Y Z X Y Z X Y Z 1 16 0.84 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.57 2 17 -0.08 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 3 17 -0.11 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 -0.01 4 17 -0.08 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 5 9 -0.36 0.00 0.00 0.00 -0.42 0.39 0.00 0.38 -0.44 6 9 -0.36 0.00 0.00 0.00 -0.42 -0.39 0.00 -0.38 -0.44 7 17 -0.11 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 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 -- 1492.694200 1863.997019 1957.210407 X 1.000000 0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05803 0.04647 0.04425 Rotational constants (GHZ): 1.20905 0.96821 0.92210 Zero-point vibrational energy 32715.8 (Joules/Mol) 7.81926 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.92 253.75 272.14 342.41 358.21 (Kelvin) 408.29 412.39 453.90 486.80 514.30 543.14 657.25 727.65 1092.27 1113.18 Zero-point correction= 0.012461 (Hartree/Particle) Thermal correction to Energy= 0.021077 Thermal correction to Enthalpy= 0.022021 Thermal correction to Gibbs Free Energy= -0.021186 Sum of electronic and zero-point Energies= -2438.462606 Sum of electronic and thermal Energies= -2438.453990 Sum of electronic and thermal Enthalpies= -2438.453046 Sum of electronic and thermal Free Energies= -2438.496254 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.226 28.845 90.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.927 Rotational 0.889 2.981 28.700 Vibrational 11.449 22.883 20.311 Vibration 1 0.623 1.888 2.520 Vibration 2 0.628 1.871 2.367 Vibration 3 0.633 1.855 2.236 Vibration 4 0.656 1.782 1.818 Vibration 5 0.662 1.764 1.738 Vibration 6 0.682 1.704 1.511 Vibration 7 0.684 1.699 1.494 Vibration 8 0.703 1.644 1.333 Vibration 9 0.719 1.599 1.220 Vibration 10 0.733 1.560 1.133 Vibration 11 0.748 1.518 1.049 Vibration 12 0.815 1.346 0.775 Vibration 13 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.555990D+10 9.745067 22.438846 Total V=0 0.299653D+16 15.476619 35.636232 Vib (Bot) 0.111410D-03 -3.953077 -9.102297 Vib (Bot) 1 0.124248D+01 0.094291 0.217113 Vib (Bot) 2 0.114025D+01 0.057000 0.131247 Vib (Bot) 3 0.105845D+01 0.024669 0.056802 Vib (Bot) 4 0.824656D+00 -0.083727 -0.192789 Vib (Bot) 5 0.784296D+00 -0.105520 -0.242968 Vib (Bot) 6 0.676150D+00 -0.169957 -0.391340 Vib (Bot) 7 0.668417D+00 -0.174952 -0.402843 Vib (Bot) 8 0.597473D+00 -0.223681 -0.515046 Vib (Bot) 9 0.549376D+00 -0.260130 -0.598972 Vib (Bot) 10 0.513625D+00 -0.289354 -0.666261 Vib (Bot) 11 0.479792D+00 -0.318947 -0.734403 Vib (Bot) 12 0.373320D+00 -0.427918 -0.985318 Vib (Bot) 13 0.323313D+00 -0.490377 -1.129135 Vib (V=0) 0.600447D+02 1.778475 4.095090 Vib (V=0) 1 0.183932D+01 0.264656 0.609394 Vib (V=0) 2 0.174506D+01 0.241810 0.556788 Vib (V=0) 3 0.167060D+01 0.222873 0.513184 Vib (V=0) 4 0.146440D+01 0.165658 0.381442 Vib (V=0) 5 0.143012D+01 0.155372 0.357758 Vib (V=0) 6 0.134094D+01 0.127409 0.293371 Vib (V=0) 7 0.133473D+01 0.125395 0.288732 Vib (V=0) 8 0.127909D+01 0.106900 0.246145 Vib (V=0) 9 0.124284D+01 0.094416 0.217401 Vib (V=0) 10 0.121681D+01 0.085221 0.196229 Vib (V=0) 11 0.119296D+01 0.076628 0.176442 Vib (V=0) 12 0.112399D+01 0.050764 0.116888 Vib (V=0) 13 0.109543D+01 0.039583 0.091143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119482D+09 8.077301 18.598673 Rotational 0.417680D+06 5.620843 12.942470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000185451 0.000185451 2 17 0.000000000 0.000027264 -0.000227304 3 17 0.000169239 -0.000023589 -0.000023589 4 17 0.000000000 -0.000227304 0.000027264 5 9 0.000000000 -0.000023674 0.000085441 6 9 0.000000000 0.000085441 -0.000023674 7 17 -0.000169239 -0.000023589 -0.000023589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227304 RMS 0.000108855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227839 RMS 0.000076068 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 --- 0.06360 0.06939 0.07423 0.08208 0.09553 Eigenvalues --- 0.11056 0.11174 0.12840 0.14383 0.15632 Eigenvalues --- 0.18890 0.21943 0.25995 0.26874 0.29541 Angle between quadratic step and forces= 16.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078224 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11101 -0.00023 0.00000 -0.00273 -0.00273 4.10828 R2 4.08383 0.00017 0.00000 0.00190 0.00190 4.08573 R3 4.11101 -0.00023 0.00000 -0.00273 -0.00273 4.10828 R4 3.07545 -0.00009 0.00000 -0.00017 -0.00017 3.07528 R5 3.07545 -0.00009 0.00000 -0.00017 -0.00017 3.07528 R6 4.08383 0.00017 0.00000 0.00190 0.00190 4.08573 A1 1.60044 0.00001 0.00000 0.00028 0.00028 1.60072 A2 1.61396 -0.00002 0.00000 0.00001 0.00001 1.61397 A3 1.55820 0.00002 0.00000 0.00016 0.00016 1.55837 A4 1.60044 0.00002 0.00000 0.00028 0.00028 1.60072 A5 1.60044 0.00001 0.00000 0.00028 0.00028 1.60072 A6 1.54022 -0.00001 0.00000 -0.00029 -0.00029 1.53993 A7 1.54022 -0.00002 0.00000 -0.00029 -0.00029 1.53993 A8 1.55820 0.00002 0.00000 0.00016 0.00016 1.55837 A9 1.60044 0.00002 0.00000 0.00028 0.00028 1.60072 A10 1.55281 -0.00002 0.00000 -0.00033 -0.00033 1.55248 A11 1.54022 -0.00002 0.00000 -0.00029 -0.00029 1.53993 A12 1.54022 -0.00002 0.00000 -0.00029 -0.00029 1.53993 A13 3.14066 0.00000 0.00000 -0.00001 -0.00001 3.14065 A14 3.20088 0.00003 0.00000 0.00055 0.00055 3.20143 A15 3.17217 0.00000 0.00000 0.00017 0.00017 3.17234 A16 3.11102 0.00000 0.00000 -0.00017 -0.00017 3.11085 A17 3.20352 0.00004 0.00000 0.00058 0.00058 3.20410 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.60176 0.00001 0.00000 0.00029 0.00029 1.60205 D2 -1.60084 -0.00001 0.00000 -0.00028 -0.00028 -1.60112 D3 1.61488 -0.00002 0.00000 0.00002 0.00002 1.61491 D4 -1.55729 -0.00002 0.00000 -0.00015 -0.00015 -1.55743 D5 -1.60084 -0.00001 0.00000 -0.00028 -0.00028 -1.60112 D6 -1.54075 0.00001 0.00000 0.00028 0.00028 -1.54048 D7 1.55729 0.00002 0.00000 0.00015 0.00015 1.55743 D8 1.55373 -0.00002 0.00000 -0.00032 -0.00032 1.55342 Item Value Threshold Converged? 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 34.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:40:43 2019.