Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402301/Gau-5757.inp" -scrdir="/scratch/webmo-13362/402301/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5758. 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; -------------- SCl2F4 (trans) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 F 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 9 0 2.210673 0.000000 0.000000 4 9 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 9 0 0.000000 -2.210673 0.000000 7 9 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 F 2.210673 3.126364 0.000000 4 F 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 F 2.210673 3.126364 3.126364 4.421346 3.126364 7 F 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 F 0.000000 7 F 3.126364 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 9 0 0.000000 2.210673 0.000000 4 9 0 -2.210673 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 9 0 2.210673 0.000000 0.000000 7 9 0 0.000000 -2.210673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607899 0.9580934 0.9580934 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 584.0963331844 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.30D-02 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (B2U) (EU) (EU) (A2G) (A1G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (B2G) (EG) (EG) (B2U) (B1U) (B1G) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (B2G) (A2U) (B2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (B1U) (EG) (EG) (A1U) (B1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (EU) (EU) (A1G) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1717.48727177 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (B1G) (B2U) (A2U) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) Virtual (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (B2G) (EG) (EG) (A2U) (B2U) (B1U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (B2G) (B2U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A2U) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EG) (EG) (B2G) (EU) (EU) (B1U) (A1U) (B1G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (EU) (EU) (A1G) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.64591-101.64591 -89.23015 -24.72580 -24.72580 Alpha occ. eigenvalues -- -24.72580 -24.72580 -9.56115 -9.56114 -8.25646 Alpha occ. eigenvalues -- -7.32783 -7.32782 -7.31382 -7.31382 -7.31382 Alpha occ. eigenvalues -- -7.31382 -6.21982 -6.21958 -6.21958 -1.14612 Alpha occ. eigenvalues -- -1.13773 -1.13773 -1.13429 -0.95063 -0.90519 Alpha occ. eigenvalues -- -0.80180 -0.55884 -0.51658 -0.51658 -0.42161 Alpha occ. eigenvalues -- -0.42161 -0.41239 -0.40788 -0.40613 -0.40015 Alpha occ. eigenvalues -- -0.40009 -0.39865 -0.39865 -0.39292 -0.39005 Alpha occ. eigenvalues -- -0.39005 -0.38197 -0.38197 Alpha virt. eigenvalues -- -0.31542 -0.22502 -0.22502 -0.15824 0.28747 Alpha virt. eigenvalues -- 0.29154 0.35473 0.35473 0.35919 0.35919 Alpha virt. eigenvalues -- 0.36437 0.42482 0.44552 0.44552 0.47570 Alpha virt. eigenvalues -- 0.51473 0.53205 0.54056 0.56243 0.56243 Alpha virt. eigenvalues -- 0.60090 0.78809 0.78882 0.78895 0.78938 Alpha virt. eigenvalues -- 0.80656 0.80656 0.81383 0.81383 0.98511 Alpha virt. eigenvalues -- 1.03856 1.04356 1.07329 1.07329 1.14169 Alpha virt. eigenvalues -- 1.16531 1.16837 1.21830 1.22100 1.22100 Alpha virt. eigenvalues -- 1.22859 1.22859 1.36484 1.38934 1.62048 Alpha virt. eigenvalues -- 1.62048 1.70514 1.82040 1.82419 1.83699 Alpha virt. eigenvalues -- 1.83699 1.83956 1.84518 1.84518 1.85191 Alpha virt. eigenvalues -- 1.85241 1.85319 1.85467 1.85467 1.85826 Alpha virt. eigenvalues -- 1.85826 1.87023 1.93722 2.02163 2.04185 Alpha virt. eigenvalues -- 2.04185 2.17409 3.51860 3.65298 3.84690 Alpha virt. eigenvalues -- 3.84690 3.92446 4.14573 4.16679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.537610 0.078737 0.111503 0.111503 0.078737 0.111503 2 Cl 0.078737 16.896526 -0.012514 -0.012514 0.005199 -0.012514 3 F 0.111503 -0.012514 9.166692 -0.001826 -0.012514 -0.001826 4 F 0.111503 -0.012514 -0.001826 9.166692 -0.012514 0.000007 5 Cl 0.078737 0.005199 -0.012514 -0.012514 16.896526 -0.012514 6 F 0.111503 -0.012514 -0.001826 0.000007 -0.012514 9.166692 7 F 0.111503 -0.012514 0.000007 -0.001826 -0.012514 -0.001826 7 1 S 0.111503 2 Cl -0.012514 3 F 0.000007 4 F -0.001826 5 Cl -0.012514 6 F -0.001826 7 F 9.166692 Mulliken charges: 1 1 S 0.858905 2 Cl 0.069592 3 F -0.249522 4 F -0.249522 5 Cl 0.069592 6 F -0.249522 7 F -0.249522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.858905 2 Cl 0.069592 3 F -0.249522 4 F -0.249522 5 Cl 0.069592 6 F -0.249522 7 F -0.249522 Electronic spatial extent (au): = 1350.8546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3594 YY= -63.3594 ZZ= -47.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4287 YY= -5.4287 ZZ= 10.8574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.5122 YYYY= -344.5122 ZZZZ= -640.8098 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.2118 XXZZ= -184.2976 YYZZ= -184.2976 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.840963331844D+02 E-N=-5.250165002786D+03 KE= 1.709589287159D+03 Symmetry AG KE= 8.254750745398D+02 Symmetry B1G KE= 1.299837815747D+01 Symmetry B2G KE= 5.237389993359D+01 Symmetry B3G KE= 5.237389993359D+01 Symmetry AU KE= 1.067556056756D-21 Symmetry B1U KE= 4.170269383151D+02 Symmetry B2U KE= 1.746705481395D+02 Symmetry B3U KE= 1.746705481395D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.031547472 3 9 -0.072733475 0.000000000 0.000000000 4 9 0.000000000 -0.072733475 0.000000000 5 17 0.000000000 0.000000000 0.031547472 6 9 0.000000000 0.072733475 0.000000000 7 9 0.072733475 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072733475 RMS 0.033202925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072733475 RMS 0.026897444 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 --- 0.09259 0.09259 0.09782 0.09892 0.12615 Eigenvalues --- 0.12615 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-1.10783179D-01 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.05303301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.03155 0.00000 -0.04381 -0.04381 4.13375 R2 4.17757 -0.07273 0.00000 -0.14677 -0.14677 4.03080 R3 4.17757 -0.07273 0.00000 -0.14677 -0.14677 4.03080 R4 4.17757 -0.03155 0.00000 -0.04381 -0.04381 4.13375 R5 4.17757 -0.07273 0.00000 -0.14677 -0.14677 4.03080 R6 4.17757 -0.07273 0.00000 -0.14677 -0.14677 4.03080 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.072733 0.000450 NO RMS Force 0.026897 0.000300 NO Maximum Displacement 0.146766 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-4.112007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.187487 3 9 0 2.133008 0.000000 0.000000 4 9 0 0.000000 2.133008 0.000000 5 17 0 0.000000 0.000000 -2.187487 6 9 0 0.000000 -2.133008 0.000000 7 9 0 -2.133008 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.187487 0.000000 3 F 2.133008 3.055294 0.000000 4 F 2.133008 3.055294 3.016529 0.000000 5 Cl 2.187487 4.374975 3.055294 3.055294 0.000000 6 F 2.133008 3.055294 3.016529 4.266016 3.055294 7 F 2.133008 3.055294 4.266016 3.016529 3.055294 6 7 6 F 0.000000 7 F 3.016529 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.187487 3 9 0 0.000000 2.133008 0.000000 4 9 0 -2.133008 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.187487 6 9 0 2.133008 0.000000 0.000000 7 9 0 0.000000 -2.133008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4616895 0.9957542 0.9957542 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 598.3854907293 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.10D-02 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/402301/Gau-5758.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 (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (B1G) (B2U) (A2U) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) Virtual (A1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (B1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.53392424 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.028654851 3 9 -0.077033421 0.000000000 0.000000000 4 9 0.000000000 -0.077033421 0.000000000 5 17 0.000000000 0.000000000 0.028654851 6 9 0.000000000 0.077033421 0.000000000 7 9 0.077033421 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.077033421 RMS 0.034763687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077033421 RMS 0.028161805 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= -4.67D-02 DEPred=-4.11D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02719 0.07634 0.08487 0.08487 0.09259 Eigenvalues --- 0.09259 0.09259 0.09782 0.09892 0.12615 Eigenvalues --- 0.12615 0.16443 0.18470 0.18704 0.21640 RFO step: Lambda=-1.72463894D-01 EMin=-2.71881343D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.07244408 RMS(Int)= 0.01707774 Iteration 2 RMS(Cart)= 0.01707774 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.04D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13375 -0.02865 0.00000 -0.06301 -0.06301 4.07074 R2 4.03080 -0.07703 0.00000 -0.24830 -0.24830 3.78250 R3 4.03080 -0.07703 0.00000 -0.24830 -0.24830 3.78250 R4 4.13375 -0.02865 0.00000 -0.06301 -0.06301 4.07074 R5 4.03080 -0.07703 0.00000 -0.24830 -0.24830 3.78250 R6 4.03080 -0.07703 0.00000 -0.24830 -0.24830 3.78250 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.077033 0.000450 NO RMS Force 0.028162 0.000300 NO Maximum Displacement 0.248303 0.001800 NO RMS Displacement 0.089191 0.001200 NO Predicted change in Energy=-8.346037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.154144 3 9 0 2.001612 0.000000 0.000000 4 9 0 0.000000 2.001612 0.000000 5 17 0 0.000000 0.000000 -2.154144 6 9 0 0.000000 -2.001612 0.000000 7 9 0 -2.001612 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.154144 0.000000 3 F 2.001612 2.940541 0.000000 4 F 2.001612 2.940541 2.830706 0.000000 5 Cl 2.154144 4.308287 2.940541 2.940541 0.000000 6 F 2.001612 2.940541 2.830706 4.003223 2.940541 7 F 2.001612 2.940541 4.003223 2.830706 2.940541 6 7 6 F 0.000000 7 F 2.830706 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.154144 3 9 0 0.000000 2.001612 0.000000 4 9 0 -2.001612 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.154144 6 9 0 2.001612 0.000000 0.000000 7 9 0 0.000000 -2.001612 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598944 1.0600134 1.0600134 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 623.6676362232 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.05D-03 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/402301/Gau-5758.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 (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (B1G) (B2U) (A2U) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.61601666 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.022900759 3 9 -0.080646546 0.000000000 0.000000000 4 9 0.000000000 -0.080646546 0.000000000 5 17 0.000000000 0.000000000 0.022900759 6 9 0.000000000 0.080646546 0.000000000 7 9 0.080646546 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.080646546 RMS 0.035899563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080646546 RMS 0.029081970 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.21D-02 DEPred=-8.35D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.84D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01345 0.07634 0.08487 0.08487 0.09259 Eigenvalues --- 0.09259 0.09259 0.09782 0.09892 0.12615 Eigenvalues --- 0.12615 0.14252 0.18470 0.18704 0.21640 RFO step: Lambda=-1.70579564D-01 EMin=-1.34516234D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.07339414 RMS(Int)= 0.07799474 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00728406 Iteration 3 RMS(Cart)= 0.00728406 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07074 -0.02290 0.00000 -0.07866 -0.07866 3.99208 R2 3.78250 -0.08065 0.00000 -0.42060 -0.42060 3.36190 R3 3.78250 -0.08065 0.00000 -0.42060 -0.42060 3.36190 R4 4.07074 -0.02290 0.00000 -0.07866 -0.07866 3.99208 R5 3.78250 -0.08065 0.00000 -0.42060 -0.42060 3.36190 R6 3.78250 -0.08065 0.00000 -0.42060 -0.42060 3.36190 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.080647 0.000450 NO RMS Force 0.029082 0.000300 NO Maximum Displacement 0.420602 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-1.438267D-01 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 2.112519 3 9 0 1.779038 0.000000 0.000000 4 9 0 0.000000 1.779038 0.000000 5 17 0 0.000000 0.000000 -2.112519 6 9 0 0.000000 -1.779038 0.000000 7 9 0 -1.779038 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.112519 0.000000 3 F 1.779038 2.761832 0.000000 4 F 1.779038 2.761832 2.515940 0.000000 5 Cl 2.112519 4.225038 2.761832 2.761832 0.000000 6 F 1.779038 2.761832 2.515940 3.558077 2.761832 7 F 1.779038 2.761832 3.558077 2.515940 2.761832 6 7 6 F 0.000000 7 F 2.515940 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.112519 3 9 0 0.000000 1.779038 0.000000 4 9 0 -1.779038 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.112519 6 9 0 1.779038 0.000000 0.000000 7 9 0 0.000000 -1.779038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1012100 1.1688505 1.1688505 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 670.5616329597 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.44D-03 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/402301/Gau-5758.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 (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EU) (EU) (EG) (EG) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (B1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.74436469 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.009664440 3 9 -0.060573321 0.000000000 0.000000000 4 9 0.000000000 -0.060573321 0.000000000 5 17 0.000000000 0.000000000 0.009664440 6 9 0.000000000 0.060573321 0.000000000 7 9 0.060573321 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.060573321 RMS 0.026604074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060573321 RMS 0.021551763 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= -1.28D-01 DEPred=-1.44D-01 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 8.92D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04755 0.07634 0.08487 0.08487 0.09259 Eigenvalues --- 0.09259 0.09259 0.09782 0.09892 0.12615 Eigenvalues --- 0.12615 0.15908 0.18470 0.18704 0.21640 RFO step: Lambda=-9.00348769D-04 EMin= 4.75505770D-02 Quartic linear search produced a step of 0.70708. Iteration 1 RMS(Cart)= 0.07071783 RMS(Int)= 0.04037121 Iteration 2 RMS(Cart)= 0.04037121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99208 -0.00966 -0.05562 0.05160 -0.00402 3.98806 R2 3.36190 -0.06057 -0.29740 -0.01679 -0.31419 3.04771 R3 3.36190 -0.06057 -0.29740 -0.01679 -0.31419 3.04771 R4 3.99208 -0.00966 -0.05562 0.05160 -0.00402 3.98806 R5 3.36190 -0.06057 -0.29740 -0.01679 -0.31419 3.04771 R6 3.36190 -0.06057 -0.29740 -0.01679 -0.31419 3.04771 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.060573 0.000450 NO RMS Force 0.021552 0.000300 NO Maximum Displacement 0.314187 0.001800 NO RMS Displacement 0.111086 0.001200 NO Predicted change in Energy=-6.680584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.110391 3 9 0 1.612778 0.000000 0.000000 4 9 0 0.000000 1.612778 0.000000 5 17 0 0.000000 0.000000 -2.110391 6 9 0 0.000000 -1.612778 0.000000 7 9 0 -1.612778 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.110391 0.000000 3 F 1.612778 2.656087 0.000000 4 F 1.612778 2.656087 2.280812 0.000000 5 Cl 2.110391 4.220781 2.656087 2.656087 0.000000 6 F 1.612778 2.656087 2.280812 3.225556 2.656087 7 F 1.612778 2.656087 3.225556 2.280812 2.656087 6 7 6 F 0.000000 7 F 2.280812 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.110391 3 9 0 0.000000 1.612778 0.000000 4 9 0 -1.612778 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.110391 6 9 0 1.612778 0.000000 0.000000 7 9 0 0.000000 -1.612778 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5567663 1.2316806 1.2316806 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 707.2440052701 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.20D-03 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/402301/Gau-5758.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 (A2U) (A1G) (A1G) (B1G) (EU) (EU) (A1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (B2U) (EU) (EU) (A1G) (A2U) (A2G) (EU) (EU) (EG) (EG) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.78651632 A.U. after 15 cycles NFock= 15 Conv=0.87D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000118600 3 9 0.004246886 0.000000000 0.000000000 4 9 0.000000000 0.004246886 0.000000000 5 17 0.000000000 0.000000000 -0.000118600 6 9 0.000000000 -0.004246886 0.000000000 7 9 -0.004246886 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246886 RMS 0.001853854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004246886 RMS 0.001501794 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= -4.22D-02 DEPred=-6.68D-02 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 2.4000D+00 1.8852D+00 Trust test= 6.31D-01 RLast= 6.28D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09259 Eigenvalues --- 0.09259 0.09782 0.09892 0.12615 0.12615 Eigenvalues --- 0.15327 0.18470 0.18704 0.21412 0.21640 RFO step: Lambda=-1.32186378D-06 EMin= 7.63417371D-02 Quartic linear search produced a step of -0.04337. Iteration 1 RMS(Cart)= 0.00489473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.17D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98806 0.00012 0.00017 -0.00204 -0.00186 3.98620 R2 3.04771 0.00425 0.01363 0.00015 0.01378 3.06149 R3 3.04771 0.00425 0.01363 0.00015 0.01378 3.06149 R4 3.98806 0.00012 0.00017 -0.00204 -0.00186 3.98620 R5 3.04771 0.00425 0.01363 0.00015 0.01378 3.06149 R6 3.04771 0.00425 0.01363 0.00015 0.01378 3.06149 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.004247 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.013782 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.563071D-04 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 2.109405 3 9 0 1.620071 0.000000 0.000000 4 9 0 0.000000 1.620071 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 0.000000 -1.620071 0.000000 7 9 0 -1.620071 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.109405 0.000000 3 F 1.620071 2.659740 0.000000 4 F 1.620071 2.659740 2.291126 0.000000 5 Cl 2.109405 4.218809 2.659740 2.659740 0.000000 6 F 1.620071 2.659740 2.291126 3.240141 2.659740 7 F 1.620071 2.659740 3.240141 2.291126 2.659740 6 7 6 F 0.000000 7 F 2.291126 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.109405 3 9 0 0.000000 1.620071 0.000000 4 9 0 -1.620071 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 1.620071 0.000000 0.000000 7 9 0 0.000000 -1.620071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5337990 1.2298675 1.2298675 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.6809782643 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.23D-03 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/402301/Gau-5758.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 (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.78663093 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000163822 3 9 -0.000063404 0.000000000 0.000000000 4 9 0.000000000 -0.000063404 0.000000000 5 17 0.000000000 0.000000000 0.000163822 6 9 0.000000000 0.000063404 0.000000000 7 9 0.000063404 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163822 RMS 0.000057634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163822 RMS 0.000046689 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.15D-04 DEPred=-1.56D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 3.1705D+00 8.3066D-02 Trust test= 7.33D-01 RLast= 2.77D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09259 Eigenvalues --- 0.09259 0.09782 0.09892 0.12615 0.12615 Eigenvalues --- 0.15618 0.18470 0.18704 0.21640 0.32125 RFO step: Lambda=-3.18414143D-07 EMin= 7.63417371D-02 Quartic linear search produced a step of -0.01244. Iteration 1 RMS(Cart)= 0.00024870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98620 -0.00016 0.00002 -0.00100 -0.00098 3.98522 R2 3.06149 -0.00006 -0.00017 0.00003 -0.00014 3.06135 R3 3.06149 -0.00006 -0.00017 0.00003 -0.00014 3.06135 R4 3.98620 -0.00016 0.00002 -0.00100 -0.00098 3.98522 R5 3.06149 -0.00006 -0.00017 0.00003 -0.00014 3.06135 R6 3.06149 -0.00006 -0.00017 0.00003 -0.00014 3.06135 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.772075D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1094 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.6201 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6201 -DE/DX = -0.0001 ! ! R4 R(1,5) 2.1094 -DE/DX = -0.0002 ! ! R5 R(1,6) 1.6201 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.6201 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.109405 3 9 0 1.620071 0.000000 0.000000 4 9 0 0.000000 1.620071 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 0.000000 -1.620071 0.000000 7 9 0 -1.620071 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.109405 0.000000 3 F 1.620071 2.659740 0.000000 4 F 1.620071 2.659740 2.291126 0.000000 5 Cl 2.109405 4.218809 2.659740 2.659740 0.000000 6 F 1.620071 2.659740 2.291126 3.240141 2.659740 7 F 1.620071 2.659740 3.240141 2.291126 2.659740 6 7 6 F 0.000000 7 F 2.291126 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.109405 3 9 0 0.000000 1.620071 0.000000 4 9 0 -1.620071 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 1.620071 0.000000 0.000000 7 9 0 0.000000 -1.620071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5337990 1.2298675 1.2298675 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (A1G) (A2U) (B1G) (B2U) (B1U) (B2G) (EG) (EG) (EU) (EU) (B1G) (B1G) (B2G) (EU) (EU) (A2U) (A1G) (A1G) (B2U) (EG) (EG) (A2G) (EU) (EU) (B1G) (A2U) (EU) (EU) (B2U) (B1U) (EG) (EG) (A1U) (A1G) (B1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (B1G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.58441-101.58441 -89.28797 -24.76424 -24.76423 Alpha occ. eigenvalues -- -24.76423 -24.76423 -9.50353 -9.50352 -8.29551 Alpha occ. eigenvalues -- -7.26885 -7.26884 -7.25646 -7.25646 -7.25646 Alpha occ. eigenvalues -- -7.25646 -6.26219 -6.26219 -6.25855 -1.33820 Alpha occ. eigenvalues -- -1.26542 -1.26542 -1.22366 -0.90808 -0.88738 Alpha occ. eigenvalues -- -0.77704 -0.64435 -0.64435 -0.60284 -0.53999 Alpha occ. eigenvalues -- -0.51496 -0.50463 -0.50463 -0.46405 -0.46405 Alpha occ. eigenvalues -- -0.46343 -0.43089 -0.42655 -0.41259 -0.36034 Alpha occ. eigenvalues -- -0.36034 -0.34686 -0.34686 Alpha virt. eigenvalues -- -0.16076 -0.08237 0.05714 0.05714 0.29581 Alpha virt. eigenvalues -- 0.31612 0.32828 0.32828 0.41318 0.41318 Alpha virt. eigenvalues -- 0.42016 0.45159 0.45159 0.45758 0.48695 Alpha virt. eigenvalues -- 0.50414 0.50519 0.50519 0.65766 0.68773 Alpha virt. eigenvalues -- 0.81052 0.81933 0.83103 0.83123 0.85539 Alpha virt. eigenvalues -- 0.85539 0.87480 0.87480 0.87722 1.05175 Alpha virt. eigenvalues -- 1.06381 1.11769 1.11769 1.13354 1.14808 Alpha virt. eigenvalues -- 1.19612 1.20464 1.27603 1.27603 1.36355 Alpha virt. eigenvalues -- 1.39586 1.39586 1.48739 1.55903 1.71841 Alpha virt. eigenvalues -- 1.71841 1.72710 1.73008 1.78710 1.78710 Alpha virt. eigenvalues -- 1.80962 1.84825 1.89591 1.94180 1.94180 Alpha virt. eigenvalues -- 1.98732 1.99039 1.99039 2.02846 2.07991 Alpha virt. eigenvalues -- 2.07991 2.16078 2.20105 2.45697 2.45697 Alpha virt. eigenvalues -- 2.72728 2.94580 3.78081 4.07888 4.20631 Alpha virt. eigenvalues -- 4.22467 5.04715 5.04715 5.55517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.489765 0.276550 0.161110 0.161110 0.276550 0.161110 2 Cl 0.276550 16.934029 -0.036269 -0.036269 0.001423 -0.036269 3 F 0.161110 -0.036269 9.246263 -0.020379 -0.036269 -0.020379 4 F 0.161110 -0.036269 -0.020379 9.246263 -0.036269 0.000632 5 Cl 0.276550 0.001423 -0.036269 -0.036269 16.934029 -0.036269 6 F 0.161110 -0.036269 -0.020379 0.000632 -0.036269 9.246263 7 F 0.161110 -0.036269 0.000632 -0.020379 -0.036269 -0.020379 7 1 S 0.161110 2 Cl -0.036269 3 F 0.000632 4 F -0.020379 5 Cl -0.036269 6 F -0.020379 7 F 9.246263 Mulliken charges: 1 1 S 1.312694 2 Cl -0.066926 3 F -0.294710 4 F -0.294710 5 Cl -0.066926 6 F -0.294710 7 F -0.294710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.312694 2 Cl -0.066926 3 F -0.294710 4 F -0.294710 5 Cl -0.066926 6 F -0.294710 7 F -0.294710 Electronic spatial extent (au): = 1005.3773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3465 YY= -58.3465 ZZ= -55.0776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0896 YY= -1.0896 ZZ= 2.1793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8979 YYYY= -197.8979 ZZZZ= -649.4885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.6977 XXZZ= -154.5775 YYZZ= -154.5775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.056809782643D+02 E-N=-5.492901721042D+03 KE= 1.711012029704D+03 Symmetry AG KE= 8.258806896518D+02 Symmetry B1G KE= 1.274915764977D+01 Symmetry B2G KE= 5.217086919787D+01 Symmetry B3G KE= 5.217086919787D+01 Symmetry AU KE= 9.036543378714D-34 Symmetry B1U KE= 4.173461853220D+02 Symmetry B2U KE= 1.753471293425D+02 Symmetry B3U KE= 1.753471293425D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S Cl,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Cl,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 F,1,B6,2,A5,3,D4,0 Variables: B1=2.10940471 B2=1.62007071 B3=1.62007071 B4=2.10940471 B5=1.62007071 B6=1.62007071 A1=90. A2=90. A3=90. A4=90. A5=90. D1=-90. D2=180. D3=90. D4=180. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl2F4S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl2F4 (trans)\\0 ,1\S,0.,0.,0.\Cl,0.,0.,2.1094047062\F,1.6200707062,0.,0.\F,0.,1.620070 7062,0.\Cl,0.,0.,-2.1094047062\F,0.,-1.6200707062,0.\F,-1.6200707062,0 .,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-1717.7866309\RMSD=1.802 e-09\RMSF=5.763e-05\Dipole=0.,0.,0.\Quadrupole=-0.8101169,-0.8101169,1 .6202338,0.,0.,0.\PG=D04H [O(S1),C4(Cl1.Cl1),2C2'(F1.F1)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 1 minutes 21.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:43:46 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-13362/402301/Gau-5758.chk" -------------- SCl2F4 (trans) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. Cl,0,0.,0.,2.1094047062 F,0,1.6200707062,0.,0. F,0,0.,1.6200707062,0. Cl,0,0.,0.,-2.1094047062 F,0,0.,-1.6200707062,0. F,0,-1.6200707062,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1094 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6201 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6201 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.1094 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6201 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.6201 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.109405 3 9 0 1.620071 0.000000 0.000000 4 9 0 0.000000 1.620071 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 0.000000 -1.620071 0.000000 7 9 0 -1.620071 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.109405 0.000000 3 F 1.620071 2.659740 0.000000 4 F 1.620071 2.659740 2.291126 0.000000 5 Cl 2.109405 4.218809 2.659740 2.659740 0.000000 6 F 1.620071 2.659740 2.291126 3.240141 2.659740 7 F 1.620071 2.659740 3.240141 2.291126 2.659740 6 7 6 F 0.000000 7 F 2.291126 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.109405 3 9 0 0.000000 1.620071 0.000000 4 9 0 -1.620071 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 1.620071 0.000000 0.000000 7 9 0 0.000000 -1.620071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5337990 1.2298675 1.2298675 Standard basis: 6-31G(d) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.6809782643 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.23D-03 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/402301/Gau-5758.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 (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (A1G) (A2U) (B1G) (B2U) (B1U) (B2G) (EG) (EG) (EU) (EU) (B1G) (B1G) (B2G) (EU) (EU) (A2U) (A1G) (A1G) (B2U) (EG) (EG) (A2G) (EU) (EU) (B1G) (A2U) (EU) (EU) (B2U) (B1U) (EG) (EG) (A1U) (A1G) (B1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (B1G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.78663093 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 117 NOA= 43 NOB= 43 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.10264579D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=26973683. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.65D-14 8.33D-09 XBig12= 6.61D+01 5.47D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.65D-14 8.33D-09 XBig12= 8.00D+00 9.32D-01. 12 vectors produced by pass 2 Test12= 2.65D-14 8.33D-09 XBig12= 2.49D-01 2.06D-01. 12 vectors produced by pass 3 Test12= 2.65D-14 8.33D-09 XBig12= 8.71D-03 2.38D-02. 12 vectors produced by pass 4 Test12= 2.65D-14 8.33D-09 XBig12= 1.02D-04 2.42D-03. 12 vectors produced by pass 5 Test12= 2.65D-14 8.33D-09 XBig12= 1.34D-06 3.01D-04. 12 vectors produced by pass 6 Test12= 2.65D-14 8.33D-09 XBig12= 8.36D-09 2.78D-05. 8 vectors produced by pass 7 Test12= 2.65D-14 8.33D-09 XBig12= 6.01D-11 2.58D-06. 4 vectors produced by pass 8 Test12= 2.65D-14 8.33D-09 XBig12= 1.40D-13 8.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 96 with 12 vectors. Isotropic polarizability for W= 0.000000 44.72 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 (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (A1G) (A2U) (B1G) (B2U) (B1U) (B2G) (EG) (EG) (EU) (EU) (B1G) (B1G) (B2G) (EU) (EU) (A2U) (A1G) (A1G) (B2U) (EG) (EG) (A2G) (EU) (EU) (B1G) (A2U) (EU) (EU) (B2U) (B1U) (EG) (EG) (A1U) (A1G) (B1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (B1G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.58441-101.58441 -89.28797 -24.76424 -24.76423 Alpha occ. eigenvalues -- -24.76423 -24.76423 -9.50353 -9.50352 -8.29551 Alpha occ. eigenvalues -- -7.26885 -7.26884 -7.25646 -7.25646 -7.25646 Alpha occ. eigenvalues -- -7.25646 -6.26219 -6.26219 -6.25855 -1.33820 Alpha occ. eigenvalues -- -1.26542 -1.26542 -1.22366 -0.90808 -0.88738 Alpha occ. eigenvalues -- -0.77704 -0.64435 -0.64435 -0.60284 -0.53999 Alpha occ. eigenvalues -- -0.51496 -0.50463 -0.50463 -0.46405 -0.46405 Alpha occ. eigenvalues -- -0.46343 -0.43089 -0.42655 -0.41259 -0.36034 Alpha occ. eigenvalues -- -0.36034 -0.34686 -0.34686 Alpha virt. eigenvalues -- -0.16076 -0.08237 0.05714 0.05714 0.29581 Alpha virt. eigenvalues -- 0.31612 0.32828 0.32828 0.41318 0.41318 Alpha virt. eigenvalues -- 0.42016 0.45159 0.45159 0.45758 0.48695 Alpha virt. eigenvalues -- 0.50414 0.50519 0.50519 0.65766 0.68773 Alpha virt. eigenvalues -- 0.81052 0.81933 0.83103 0.83123 0.85539 Alpha virt. eigenvalues -- 0.85539 0.87480 0.87480 0.87722 1.05175 Alpha virt. eigenvalues -- 1.06381 1.11769 1.11769 1.13354 1.14808 Alpha virt. eigenvalues -- 1.19612 1.20464 1.27603 1.27603 1.36355 Alpha virt. eigenvalues -- 1.39586 1.39586 1.48739 1.55903 1.71841 Alpha virt. eigenvalues -- 1.71841 1.72710 1.73008 1.78710 1.78710 Alpha virt. eigenvalues -- 1.80962 1.84825 1.89591 1.94180 1.94180 Alpha virt. eigenvalues -- 1.98732 1.99039 1.99039 2.02846 2.07991 Alpha virt. eigenvalues -- 2.07991 2.16078 2.20105 2.45697 2.45697 Alpha virt. eigenvalues -- 2.72728 2.94580 3.78081 4.07888 4.20631 Alpha virt. eigenvalues -- 4.22467 5.04715 5.04715 5.55517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.489765 0.276550 0.161110 0.161110 0.276550 0.161110 2 Cl 0.276550 16.934029 -0.036269 -0.036269 0.001423 -0.036269 3 F 0.161110 -0.036269 9.246263 -0.020379 -0.036269 -0.020379 4 F 0.161110 -0.036269 -0.020379 9.246263 -0.036269 0.000632 5 Cl 0.276550 0.001423 -0.036269 -0.036269 16.934029 -0.036269 6 F 0.161110 -0.036269 -0.020379 0.000632 -0.036269 9.246263 7 F 0.161110 -0.036269 0.000632 -0.020379 -0.036269 -0.020379 7 1 S 0.161110 2 Cl -0.036269 3 F 0.000632 4 F -0.020379 5 Cl -0.036269 6 F -0.020379 7 F 9.246263 Mulliken charges: 1 1 S 1.312694 2 Cl -0.066926 3 F -0.294710 4 F -0.294710 5 Cl -0.066926 6 F -0.294710 7 F -0.294710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.312694 2 Cl -0.066926 3 F -0.294710 4 F -0.294710 5 Cl -0.066926 6 F -0.294710 7 F -0.294710 APT charges: 1 1 S 3.076302 2 Cl -0.315893 3 F -0.611129 4 F -0.611129 5 Cl -0.315893 6 F -0.611129 7 F -0.611129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.076302 2 Cl -0.315893 3 F -0.611129 4 F -0.611129 5 Cl -0.315893 6 F -0.611129 7 F -0.611129 Electronic spatial extent (au): = 1005.3773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3465 YY= -58.3465 ZZ= -55.0776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0896 YY= -1.0896 ZZ= 2.1793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8979 YYYY= -197.8979 ZZZZ= -649.4885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.6977 XXZZ= -154.5775 YYZZ= -154.5775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.056809782643D+02 E-N=-5.492901721474D+03 KE= 1.711012029833D+03 Symmetry AG KE= 8.258806896912D+02 Symmetry B1G KE= 1.274915768739D+01 Symmetry B2G KE= 5.217086919234D+01 Symmetry B3G KE= 5.217086919234D+01 Symmetry AU KE= 1.902898171161D-20 Symmetry B1U KE= 4.173461853544D+02 Symmetry B2U KE= 1.753471293578D+02 Symmetry B3U KE= 1.753471293578D+02 Exact polarizability: 32.848 0.000 32.848 0.000 0.000 68.462 Approx polarizability: 51.167 0.000 51.167 0.000 0.000 101.862 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 --- -27.5511 -13.7457 -13.7457 -0.0021 -0.0015 -0.0008 Low frequencies --- 191.1520 191.1520 296.7283 Diagonal vibrational polarizability: 10.7552093 10.7552093 41.8448826 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 EU EU B2U Frequencies -- 191.1520 191.1520 296.7283 Red. masses -- 26.5574 26.5574 18.9984 Frc consts -- 0.5717 0.5717 0.9856 IR Inten -- 0.0628 0.0628 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.22 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.47 0.00 0.47 0.00 0.00 0.00 0.00 0.00 3 9 0.00 -0.21 0.00 -0.46 0.00 0.00 0.00 0.00 0.50 4 9 0.00 -0.46 0.00 -0.21 0.00 0.00 0.00 0.00 -0.50 5 17 0.00 0.47 0.00 0.47 0.00 0.00 0.00 0.00 0.00 6 9 0.00 -0.46 0.00 -0.21 0.00 0.00 0.00 0.00 -0.50 7 9 0.00 -0.21 0.00 -0.46 0.00 0.00 0.00 0.00 0.50 4 5 6 A1G EG EG Frequencies -- 325.5723 340.2558 340.2558 Red. masses -- 34.7432 21.3667 21.3667 Frc consts -- 2.1698 1.4575 1.4575 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.70 0.00 0.27 0.00 0.27 0.00 0.00 3 9 0.00 -0.06 0.00 0.00 0.00 0.65 0.00 0.00 0.00 4 9 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 5 17 0.00 0.00 -0.70 0.00 -0.27 0.00 -0.27 0.00 0.00 6 9 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.65 7 9 0.00 0.06 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 7 8 9 A2U B2G EU Frequencies -- 402.0305 440.4771 443.4491 Red. masses -- 26.4581 18.9984 20.6604 Frc consts -- 2.5196 2.1718 2.3937 IR Inten -- 4.2451 0.0000 10.6538 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.32 0.00 2 17 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.10 0.00 3 9 0.00 0.00 -0.36 0.50 0.00 0.00 0.00 -0.42 0.00 4 9 0.00 0.00 -0.36 0.00 -0.50 0.00 0.00 0.51 0.00 5 17 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.10 0.00 6 9 0.00 0.00 -0.36 0.00 0.50 0.00 0.00 0.51 0.00 7 9 0.00 0.00 -0.36 -0.50 0.00 0.00 0.00 -0.42 0.00 10 11 12 EU B1G A2U Frequencies -- 443.4491 618.1967 630.2580 Red. masses -- 20.6604 18.9984 28.2746 Frc consts -- 2.3937 4.2778 6.6173 IR Inten -- 10.6538 0.0000 607.2221 Atom AN X Y Z X Y Z X Y Z 1 16 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 2 17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 3 9 0.51 0.00 0.00 0.00 0.50 0.00 0.00 0.00 -0.27 4 9 -0.42 0.00 0.00 0.50 0.00 0.00 0.00 0.00 -0.27 5 17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 6 9 -0.42 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 -0.27 7 9 0.51 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 -0.27 13 14 15 A1G EU EU Frequencies -- 657.6831 902.7483 902.7483 Red. masses -- 19.0657 25.1618 25.1618 Frc consts -- 4.8589 12.0816 12.0816 IR Inten -- 0.0000 280.1488 280.1488 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.69 -0.03 0.00 0.03 0.69 0.00 2 17 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 3 9 0.00 -0.50 0.00 -0.06 0.02 0.00 0.00 -0.51 0.00 4 9 0.50 0.00 0.00 -0.51 0.00 0.00 -0.02 -0.06 0.00 5 17 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 6 9 -0.50 0.00 0.00 -0.51 0.00 0.00 -0.02 -0.06 0.00 7 9 0.00 0.50 0.00 -0.06 0.02 0.00 0.00 -0.51 0.00 ------------------- - 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 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Molecular mass: 177.90339 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 712.266911 1467.427377 1467.427377 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12160 0.05902 0.05902 Rotational constants (GHZ): 2.53380 1.22987 1.22987 Zero-point vibrational energy 42623.9 (Joules/Mol) 10.18735 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 275.02 275.02 426.93 468.43 489.55 (Kelvin) 489.55 578.43 633.75 638.02 638.02 889.45 906.80 946.26 1298.85 1298.85 Zero-point correction= 0.016235 (Hartree/Particle) Thermal correction to Energy= 0.023425 Thermal correction to Enthalpy= 0.024369 Thermal correction to Gibbs Free Energy= -0.013909 Sum of electronic and zero-point Energies= -1717.770396 Sum of electronic and thermal Energies= -1717.763206 Sum of electronic and thermal Enthalpies= -1717.762262 Sum of electronic and thermal Free Energies= -1717.800540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.699 25.625 80.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.435 Rotational 0.889 2.981 24.686 Vibrational 12.922 19.664 14.441 Vibration 1 0.634 1.852 2.217 Vibration 2 0.634 1.852 2.217 Vibration 3 0.690 1.680 1.435 Vibration 4 0.710 1.624 1.282 Vibration 5 0.720 1.595 1.211 Vibration 6 0.720 1.595 1.211 Vibration 7 0.768 1.466 0.955 Vibration 8 0.800 1.382 0.825 Vibration 9 0.803 1.375 0.816 Vibration 10 0.803 1.375 0.816 Vibration 11 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.249835D+07 6.397653 14.731140 Total V=0 0.732867D+14 13.865025 31.925400 Vib (Bot) 0.483378D-06 -6.315713 -14.542467 Vib (Bot) 1 0.104658D+01 0.019773 0.045530 Vib (Bot) 2 0.104658D+01 0.019773 0.045530 Vib (Bot) 3 0.642087D+00 -0.192406 -0.443031 Vib (Bot) 4 0.575456D+00 -0.239988 -0.552593 Vib (Bot) 5 0.545634D+00 -0.263099 -0.605807 Vib (Bot) 6 0.545634D+00 -0.263099 -0.605807 Vib (Bot) 7 0.442681D+00 -0.353910 -0.814907 Vib (Bot) 8 0.392314D+00 -0.406366 -0.935692 Vib (Bot) 9 0.388761D+00 -0.410317 -0.944791 Vib (Bot) 10 0.388761D+00 -0.410317 -0.944791 Vib (Bot) 11 0.237010D+00 -0.625233 -1.439652 Vib (V=0) 0.141794D+02 1.151659 2.651793 Vib (V=0) 1 0.165989D+01 0.220078 0.506749 Vib (V=0) 2 0.165989D+01 0.220078 0.506749 Vib (V=0) 3 0.131380D+01 0.118530 0.272926 Vib (V=0) 4 0.126233D+01 0.101173 0.232961 Vib (V=0) 5 0.124008D+01 0.093449 0.215175 Vib (V=0) 6 0.124008D+01 0.093449 0.215175 Vib (V=0) 7 0.116781D+01 0.067371 0.155128 Vib (V=0) 8 0.113554D+01 0.055202 0.127108 Vib (V=0) 9 0.113335D+01 0.054365 0.125180 Vib (V=0) 10 0.113335D+01 0.054365 0.125180 Vib (V=0) 11 0.105333D+01 0.022564 0.051956 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.932678D+08 7.969732 18.350985 Rotational 0.554159D+05 4.743634 10.922622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000163829 3 9 -0.000063389 0.000000000 0.000000000 4 9 0.000000000 -0.000063389 0.000000000 5 17 0.000000000 0.000000000 0.000163829 6 9 0.000000000 0.000063389 0.000000000 7 9 0.000063389 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163829 RMS 0.000057633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163829 RMS 0.000046688 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 --- 0.07990 0.08675 0.08942 0.10346 0.13579 Eigenvalues --- 0.13904 0.14780 0.16875 0.17542 0.26068 Eigenvalues --- 0.27265 0.27477 0.30235 0.30682 0.31375 Angle between quadratic step and forces= 18.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.88D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98620 -0.00016 0.00000 -0.00110 -0.00110 3.98509 R2 3.06149 -0.00006 0.00000 -0.00013 -0.00013 3.06136 R3 3.06149 -0.00006 0.00000 -0.00013 -0.00013 3.06136 R4 3.98620 -0.00016 0.00000 -0.00110 -0.00110 3.98509 R5 3.06149 -0.00006 0.00000 -0.00013 -0.00013 3.06136 R6 3.06149 -0.00006 0.00000 -0.00013 -0.00013 3.06136 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.979023D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1094 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.6201 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6201 -DE/DX = -0.0001 ! ! R4 R(1,5) 2.1094 -DE/DX = -0.0002 ! ! R5 R(1,6) 1.6201 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.6201 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Cl2F4S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\SCl2F4 (trans)\\0,1\S,0.,0.,0.\Cl,0.,0.,2.1094047062\F,1.620070 7062,0.,0.\F,0.,1.6200707062,0.\Cl,0.,0.,-2.1094047062\F,0.,-1.6200707 062,0.\F,-1.6200707062,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF= -1717.7866309\RMSD=5.096e-10\RMSF=5.763e-05\ZeroPoint=0.0162346\Therma l=0.0234247\Dipole=0.,0.,0.\DipoleDeriv=2.6015069,0.,0.,0.,2.6015069,0 .,0.,0.,4.0258907,-0.1363725,0.,0.,0.,-0.1363725,0.,0.,0.,-0.6749326,- 0.8423817,0.,0.,0.,-0.3219993,0.,0.,0.,-0.6690063,-0.3219993,0.,0.,0., -0.8423817,0.,0.,0.,-0.6690063,-0.1363725,0.,0.,0.,-0.1363725,0.,0.,0. ,-0.6749326,-0.3219993,0.,0.,0.,-0.8423817,0.,0.,0.,-0.6690063,-0.8423 817,0.,0.,0.,-0.3219993,0.,0.,0.,-0.6690063\Polar=32.8482266,0.,32.848 2266,0.,0.,68.4617843\PG=D04H [O(S1),C4(Cl1.Cl1),2C2'(F1.F1)]\NImag=0\ \0.63549219,0.,0.63549219,0.,0.,0.38455496,-0.02650202,0.,0.,0.0370310 8,0.,-0.02650202,0.,0.,0.03703108,0.,0.,-0.06469332,0.,0.,0.13978296,- 0.23004632,0.,0.,-0.01035462,0.,0.00986123,0.28495146,0.,-0.06119775,0 .,0.,0.00518479,0.,0.,0.07374036,0.,0.,-0.06379208,0.02429634,0.,-0.01 781557,0.,0.,0.07212179,-0.06119775,0.,0.,0.00518479,0.,0.,-0.01358923 ,0.03500991,0.,0.07374036,0.,-0.23004632,0.,0.,-0.01035462,0.00986123, 0.00860179,-0.01358923,0.,0.,0.28495146,0.,0.,-0.06379208,0.,0.0242963 4,-0.01781557,0.,0.,0.00902997,0.,0.,0.07212179,-0.02650202,0.,0.,-0.0 0018941,0.,0.,-0.01035462,0.,-0.02429634,0.00518479,0.,0.,0.03703108,0 .,-0.02650202,0.,0.,-0.00018941,0.,0.,0.00518479,0.,0.,-0.01035462,-0. 02429634,0.,0.03703108,0.,0.,-0.06469332,0.,0.,-0.00382736,-0.00986122 ,0.,-0.01781557,0.,-0.00986122,-0.01781557,0.,0.,0.13978296,-0.0611977 5,0.,0.,0.00518479,0.,0.,-0.01358923,-0.03500991,0.,0.00426627,0.,0.,0 .00518479,0.,0.,0.07374036,0.,-0.23004632,0.,0.,-0.01035462,-0.0098612 3,-0.00860179,-0.01358923,0.,0.,-0.00701744,0.,0.,-0.01035462,0.009861 22,0.,0.28495146,0.,0.,-0.06379208,0.,-0.02429634,-0.01781557,0.,0.,0. 00902997,0.,0.,0.00924149,0.,0.02429634,-0.01781557,0.,0.,0.07212179,- 0.23004632,0.,0.,-0.01035462,0.,-0.00986123,-0.00701744,0.,0.,-0.01358 923,-0.00860179,0.,-0.01035462,0.,0.00986122,-0.01358923,0.00860179,0. ,0.28495146,0.,-0.06119775,0.,0.,0.00518479,0.,0.,0.00426627,0.,-0.035 00991,-0.01358923,0.,0.,0.00518479,0.,0.03500991,-0.01358923,0.,0.,0.0 7374036,0.,0.,-0.06379208,-0.02429634,0.,-0.01781557,0.,0.,0.00924149, 0.,0.,0.00902997,0.02429634,0.,-0.01781557,0.,0.,0.00902997,0.,0.,0.07 212179\\0.,0.,0.,0.,0.,0.00016383,0.00006339,0.,0.,0.,0.00006339,0.,0. ,0.,-0.00016383,0.,-0.00006339,0.,-0.00006339,0.,0.\\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:43:53 2019.