Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402303/Gau-6375.inp" -scrdir="/scratch/webmo-13362/402303/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6376. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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; ----- SClF5 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 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 2.10941 B2 1.62007 B3 1.62007 B4 2.10941 B5 1.62007 B6 1.62007 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) 2.1094 estimate D2E/DX2 ! ! R2 R(1,3) 1.6201 estimate D2E/DX2 ! ! R3 R(1,4) 1.6201 estimate D2E/DX2 ! ! R4 R(1,5) 2.1094 estimate D2E/DX2 ! ! R5 R(1,6) 1.6201 estimate D2E/DX2 ! ! R6 R(1,7) 1.6201 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.109405 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 F 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 4.218810 2.659740 2.659740 0.000000 6 F 1.620071 2.659740 2.291126 3.240142 2.659740 7 F 1.620071 2.659740 3.240142 2.291126 2.659740 6 7 6 F 0.000000 7 F 2.291126 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.216349 2 9 0 0.000000 0.000000 -2.325754 3 9 0 0.000000 1.620071 -0.216349 4 9 0 1.620071 0.000000 -0.216349 5 17 0 0.000000 0.000000 1.893056 6 9 0 -1.620071 0.000000 -0.216349 7 9 0 0.000000 -1.620071 -0.216349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5337981 1.5183327 1.5183327 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 599.2112364911 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.45D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (B1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (E) (E) (B1) (E) (E) (A1) (A2) (B2) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1357.37739937 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (A1) (B2) (B1) (E) (E) (B2) (B2) (A1) (B1) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (E) (E) (A1) (A2) (E) (E) (B1) (B2) (B2) (A1) (E) (E) (A2) (E) (E) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59862 -89.31201 -24.78625 -24.78625 -24.78625 Alpha occ. eigenvalues -- -24.78625 -24.69703 -9.51762 -8.31629 -7.28312 Alpha occ. eigenvalues -- -7.27046 -7.27046 -6.28301 -6.28301 -6.27990 Alpha occ. eigenvalues -- -1.35139 -1.28091 -1.28091 -1.23990 -1.11844 Alpha occ. eigenvalues -- -0.91434 -0.80987 -0.65763 -0.65763 -0.61121 Alpha occ. eigenvalues -- -0.55514 -0.53086 -0.51267 -0.51267 -0.47990 Alpha occ. eigenvalues -- -0.47990 -0.47743 -0.44319 -0.43701 -0.41483 Alpha occ. eigenvalues -- -0.37981 -0.37981 -0.36547 -0.36547 Alpha virt. eigenvalues -- -0.19945 -0.11926 0.04690 0.04690 0.29056 Alpha virt. eigenvalues -- 0.32079 0.32079 0.34923 0.41848 0.41848 Alpha virt. eigenvalues -- 0.42910 0.47421 0.49232 0.49232 0.55446 Alpha virt. eigenvalues -- 0.64390 0.80115 0.81781 0.84734 0.84734 Alpha virt. eigenvalues -- 0.85983 1.03802 1.04945 1.05053 1.10423 Alpha virt. eigenvalues -- 1.10423 1.13052 1.13052 1.13930 1.16396 Alpha virt. eigenvalues -- 1.18526 1.27840 1.27840 1.35063 1.39772 Alpha virt. eigenvalues -- 1.40108 1.40108 1.46978 1.66424 1.68410 Alpha virt. eigenvalues -- 1.68410 1.71347 1.71792 1.77260 1.77260 Alpha virt. eigenvalues -- 1.79581 1.79759 1.82267 1.82267 1.87041 Alpha virt. eigenvalues -- 1.87819 1.88451 1.90547 1.92648 1.92648 Alpha virt. eigenvalues -- 1.97371 1.97586 1.97586 2.01499 2.14826 Alpha virt. eigenvalues -- 2.14826 2.17304 2.40761 2.44911 2.44911 Alpha virt. eigenvalues -- 2.69201 2.93308 3.77554 4.01650 4.09346 Alpha virt. eigenvalues -- 4.20198 4.95628 4.95628 5.73553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.414459 0.188694 0.165199 0.165199 0.274263 0.165199 2 F 0.188694 9.166241 -0.009850 -0.009850 0.000143 -0.009850 3 F 0.165199 -0.009850 9.190020 -0.020866 -0.033486 -0.020866 4 F 0.165199 -0.009850 -0.020866 9.190020 -0.033486 0.000473 5 Cl 0.274263 0.000143 -0.033486 -0.033486 16.923148 -0.033486 6 F 0.165199 -0.009850 -0.020866 0.000473 -0.033486 9.190020 7 F 0.165199 -0.009850 0.000473 -0.020866 -0.033486 -0.020866 7 1 S 0.165199 2 F -0.009850 3 F 0.000473 4 F -0.020866 5 Cl -0.033486 6 F -0.020866 7 F 9.190020 Mulliken charges: 1 1 S 1.461788 2 F -0.315678 3 F -0.270625 4 F -0.270625 5 Cl -0.063612 6 F -0.270625 7 F -0.270625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.461788 2 F -0.315678 3 F -0.270625 4 F -0.270625 5 Cl -0.063612 6 F -0.270625 7 F -0.270625 Electronic spatial extent (au): = 849.9203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8522 Tot= 1.8522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4837 YY= -49.4837 ZZ= -52.2223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9129 YY= 0.9129 ZZ= -1.8257 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2677 XYY= 0.0000 XXY= 0.0000 XXZ= -5.6930 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.6930 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.5255 YYYY= -182.5255 ZZZZ= -460.5745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.4546 XXZZ= -110.6006 YYZZ= -110.6006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.992112364911D+02 E-N=-4.423734381717D+03 KE= 1.350729136555D+03 Symmetry A1 KE= 9.615997650321D+02 Symmetry A2 KE= 1.281771743729D+01 Symmetry B1 KE= 1.881558270428D+02 Symmetry B2 KE= 1.881558270428D+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 0.032345337 2 9 0.000000000 0.000000000 -0.090998595 3 9 -0.009895241 0.000000000 0.013875668 4 9 0.000000000 -0.009895241 0.013875668 5 17 0.000000000 0.000000000 0.003150584 6 9 0.000000000 0.009895241 0.013875668 7 9 0.009895241 0.000000000 0.013875668 ------------------------------------------------------------------- Cartesian Forces: Max 0.090998595 RMS 0.022359286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090998595 RMS 0.017703480 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 --- 0.08757 0.09106 0.09726 0.10447 0.10526 Eigenvalues --- 0.11588 0.13544 0.13544 0.19169 0.21750 Eigenvalues --- 0.24568 0.47525 0.47525 0.47525 0.47525 RFO step: Lambda=-5.67969933D-02 EMin= 8.75669265D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.04432421 RMS(Int)= 0.01438910 Iteration 2 RMS(Cart)= 0.01329118 RMS(Int)= 0.00022942 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00022941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022941 ClnCor: largest displacement from symmetrization is 1.58D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98620 -0.09100 0.00000 -0.28134 -0.28135 3.70484 R2 3.06149 -0.00990 0.00000 -0.00993 -0.00894 3.05255 R3 3.06149 -0.00990 0.00000 -0.00993 -0.00894 3.05255 R4 3.98620 -0.00315 0.00000 -0.00556 -0.00556 3.98064 R5 3.06149 -0.00990 0.00000 -0.00993 -0.00894 3.05255 R6 3.06149 -0.00990 0.00000 -0.00993 -0.00894 3.05255 A1 1.57080 -0.00462 0.00000 -0.02106 -0.02363 1.54716 A2 1.57080 -0.00708 0.00000 -0.02454 -0.02363 1.54716 A3 1.57080 -0.00708 0.00000 -0.02454 -0.02363 1.54716 A4 1.57080 -0.01293 0.00000 -0.03134 -0.02363 1.54716 A5 1.57080 0.00000 0.00000 0.00000 -0.00056 1.57024 A6 1.57080 0.00554 0.00000 0.02308 0.02363 1.59443 A7 1.57080 0.00000 0.00000 0.00000 -0.00056 1.57024 A8 1.57080 0.00708 0.00000 0.02454 0.02363 1.59443 A9 1.57080 0.00000 0.00000 0.00000 -0.00056 1.57024 A10 1.57080 0.00708 0.00000 0.02454 0.02363 1.59443 A11 1.57080 0.01201 0.00000 0.02932 0.02363 1.59443 A12 1.57080 0.00000 0.00000 0.00000 -0.00056 1.57024 A13 3.14159 0.00092 0.00000 0.00202 0.00000 3.14159 A14 3.14159 -0.01755 0.00000 -0.05240 -0.04726 3.09433 A15 3.14159 -0.01416 0.00000 -0.04907 -0.04726 3.09433 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 -0.00462 0.00000 -0.02106 -0.02363 1.54717 D2 -1.57080 0.00462 0.00000 0.02106 0.02363 -1.54717 D3 1.57080 -0.00708 0.00000 -0.02454 -0.02363 1.54717 D4 -1.57080 0.00708 0.00000 0.02454 0.02363 -1.54717 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 -0.00554 0.00000 -0.02308 -0.02363 -1.59442 D7 1.57080 0.00708 0.00000 0.02454 0.02363 1.59442 D8 1.57080 0.00708 0.00000 0.02454 0.02363 1.59442 Item Value Threshold Converged? Maximum Force 0.090999 0.000450 NO RMS Force 0.017703 0.000300 NO Maximum Displacement 0.286178 0.001800 NO RMS Displacement 0.056021 0.001200 NO Predicted change in Energy=-2.467692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.002553 2 9 0 0.000000 0.000000 1.957966 3 9 0 1.614889 0.000000 0.035617 4 9 0 0.000000 1.614889 0.035617 5 17 0 0.000000 0.000000 -2.109015 6 9 0 0.000000 -1.614889 0.035617 7 9 0 -1.614889 0.000000 0.035617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.960519 0.000000 3 F 1.615340 2.510636 0.000000 4 F 1.615340 2.510636 2.283798 0.000000 5 Cl 2.106462 4.066981 2.684644 2.684644 0.000000 6 F 1.615340 2.510636 2.283798 3.229778 2.684644 7 F 1.615340 2.510636 3.229778 2.283798 2.684644 6 7 6 F 0.000000 7 F 2.283798 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.215270 2 9 0 0.000000 0.000000 -2.175789 3 9 0 0.000000 1.614889 -0.253440 4 9 0 1.614889 0.000000 -0.253440 5 17 0 0.000000 0.000000 1.891192 6 9 0 -1.614889 0.000000 -0.253440 7 9 0 0.000000 -1.614889 -0.253440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5500857 1.5770834 1.5770834 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 606.3413317670 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.32D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.40628537 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0049 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 0.058967148 2 9 0.000000000 0.000000000 -0.088890529 3 9 -0.008373486 0.000000000 0.005946880 4 9 0.000000000 -0.008373486 0.005946880 5 17 0.000000000 0.000000000 0.006135861 6 9 0.000000000 0.008373486 0.005946880 7 9 0.008373486 0.000000000 0.005946880 ------------------------------------------------------------------- Cartesian Forces: Max 0.088890529 RMS 0.023742891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088890529 RMS 0.016271734 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.89D-02 DEPred=-2.47D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1170D-01 Trust test= 1.17D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05678657 RMS(Int)= 0.06416490 Iteration 2 RMS(Cart)= 0.03264416 RMS(Int)= 0.02881112 Iteration 3 RMS(Cart)= 0.02665162 RMS(Int)= 0.00118297 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00118297 ClnCor: largest displacement from symmetrization is 3.44D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70484 -0.08889 -0.56271 0.00000 -0.56271 3.14214 R2 3.05255 -0.00823 -0.01788 0.00000 -0.01789 3.03466 R3 3.05255 -0.00823 -0.01788 0.00000 -0.01789 3.03466 R4 3.98064 -0.00614 -0.01112 0.00000 -0.01112 3.96951 R5 3.05255 -0.00823 -0.01788 0.00000 -0.01789 3.03466 R6 3.05255 -0.00823 -0.01788 0.00000 -0.01789 3.03466 A1 1.54716 -0.00204 -0.04726 0.00000 -0.04725 1.49991 A2 1.54716 -0.00313 -0.04726 0.00000 -0.04725 1.49991 A3 1.54716 -0.00313 -0.04726 0.00000 -0.04725 1.49991 A4 1.54716 -0.00571 -0.04726 0.00000 -0.04725 1.49991 A5 1.57024 -0.00011 -0.00112 0.00000 -0.00446 1.56578 A6 1.59443 0.00245 0.04726 0.00000 0.04725 1.64168 A7 1.57024 -0.00014 -0.00112 0.00000 -0.00446 1.56578 A8 1.59443 0.00313 0.04726 0.00000 0.04725 1.64168 A9 1.57024 -0.00021 -0.00112 0.00000 -0.00446 1.56578 A10 1.59443 0.00313 0.04726 0.00000 0.04725 1.64168 A11 1.59443 0.00530 0.04726 0.00000 0.04725 1.64168 A12 1.57024 -0.00020 -0.00112 0.00000 -0.00446 1.56578 A13 3.14159 0.00041 0.00000 0.00000 0.00000 3.14159 A14 3.09433 -0.00775 -0.09453 0.00000 -0.09450 2.99983 A15 3.09433 -0.00625 -0.09453 0.00000 -0.09450 2.99983 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.54717 -0.00204 -0.04725 0.00000 -0.04708 1.50009 D2 -1.54717 0.00204 0.04725 0.00000 0.04708 -1.50009 D3 1.54717 -0.00312 -0.04725 0.00000 -0.04708 1.50009 D4 -1.54717 0.00312 0.04725 0.00000 0.04708 -1.50009 D5 -1.57080 -0.00002 0.00000 0.00000 0.00000 -1.57080 D6 -1.59442 -0.00244 -0.04725 0.00000 -0.04708 -1.64150 D7 1.59442 0.00312 0.04725 0.00000 0.04708 1.64150 D8 1.59442 0.00312 0.04725 0.00000 0.04708 1.64150 Item Value Threshold Converged? Maximum Force 0.088891 0.000450 NO RMS Force 0.016272 0.000300 NO Maximum Displacement 0.565445 0.001800 NO RMS Displacement 0.111901 0.001200 NO Predicted change in Energy=-4.847079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.004002 2 9 0 0.000000 0.000000 1.658746 3 9 0 1.601842 0.000000 0.109731 4 9 0 0.000000 1.601842 0.109731 5 17 0 0.000000 0.000000 -2.104578 6 9 0 0.000000 -1.601842 0.109731 7 9 0 -1.601842 0.000000 0.109731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.662748 0.000000 3 F 1.605875 2.228305 0.000000 4 F 1.605875 2.228305 2.265347 0.000000 5 Cl 2.100576 3.763324 2.732959 2.732959 0.000000 6 F 1.605875 2.228305 2.265347 3.203684 2.732959 7 F 1.605875 2.228305 3.203684 2.265347 2.732959 6 7 6 F 0.000000 7 F 2.265347 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.213470 2 9 0 0.000000 0.000000 -1.876218 3 9 0 0.000000 1.601842 -0.327203 4 9 0 1.601842 0.000000 -0.327203 5 17 0 0.000000 0.000000 1.887106 6 9 0 -1.601842 0.000000 -0.327203 7 9 0 0.000000 -1.601842 -0.327203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5917950 1.6931426 1.6931426 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 623.5595739701 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.30D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.43996214 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0047 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 0.070145067 2 9 0.000000000 0.000000000 -0.015464114 3 9 0.004153244 0.000000000 -0.016277375 4 9 0.000000000 0.004153244 -0.016277375 5 17 0.000000000 0.000000000 0.010428545 6 9 0.000000000 -0.004153244 -0.016277375 7 9 -0.004153244 0.000000000 -0.016277375 ------------------------------------------------------------------- Cartesian Forces: Max 0.070145067 RMS 0.017453385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020710766 RMS 0.008409188 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08415 0.08998 0.09058 0.10287 0.10374 Eigenvalues --- 0.12962 0.14061 0.14884 0.21623 0.21860 Eigenvalues --- 0.24835 0.47525 0.47525 0.47525 0.47847 RFO step: Lambda=-1.68216789D-02 EMin= 8.41528929D-02 Quartic linear search produced a step of -0.00856. Iteration 1 RMS(Cart)= 0.04637884 RMS(Int)= 0.00500111 Iteration 2 RMS(Cart)= 0.00448327 RMS(Int)= 0.00144611 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00144611 ClnCor: largest displacement from symmetrization is 2.23D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14214 -0.01546 0.00482 -0.22874 -0.22396 2.91817 R2 3.03466 0.00299 0.00015 0.00218 0.00096 3.03562 R3 3.03466 0.00299 0.00015 0.00218 0.00096 3.03562 R4 3.96951 -0.01043 0.00010 -0.04133 -0.04123 3.92828 R5 3.03466 0.00299 0.00015 0.00218 0.00096 3.03562 R6 3.03466 0.00299 0.00015 0.00218 0.00096 3.03562 A1 1.49991 0.00547 0.00040 0.05626 0.06164 1.56155 A2 1.49991 0.00837 0.00040 0.06235 0.06164 1.56155 A3 1.49991 0.00838 0.00040 0.06236 0.06164 1.56155 A4 1.49991 0.01524 0.00040 0.07358 0.06164 1.56155 A5 1.56578 0.00091 0.00004 0.00843 0.00493 1.57071 A6 1.64168 -0.00656 -0.00040 -0.06010 -0.06164 1.58004 A7 1.56578 0.00115 0.00004 0.00904 0.00493 1.57071 A8 1.64168 -0.00837 -0.00040 -0.06235 -0.06164 1.58004 A9 1.56578 0.00166 0.00004 0.00927 0.00493 1.57071 A10 1.64168 -0.00838 -0.00040 -0.06235 -0.06164 1.58004 A11 1.64168 -0.01415 -0.00040 -0.06973 -0.06164 1.58004 A12 1.56578 0.00158 0.00004 0.00923 0.00493 1.57071 A13 3.14159 -0.00108 0.00000 -0.00385 0.00000 3.14159 A14 2.99983 0.02071 0.00081 0.12984 0.12328 3.12310 A15 2.99983 0.01675 0.00081 0.12471 0.12328 3.12310 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00008 0.00000 -0.00029 0.00000 3.14159 A18 3.14159 -0.00010 0.00000 -0.00071 0.00000 3.14159 D1 1.50009 0.00542 0.00040 0.05580 0.06146 1.56155 D2 -1.50009 -0.00541 -0.00040 -0.05576 -0.06146 -1.56155 D3 1.50009 0.00828 0.00040 0.06185 0.06146 1.56155 D4 -1.50009 -0.00829 -0.00040 -0.06186 -0.06146 -1.56155 D5 -1.57080 0.00014 0.00000 0.00023 0.00000 -1.57080 D6 -1.64150 0.00649 0.00040 0.05962 0.06146 -1.58004 D7 1.64150 -0.00828 -0.00040 -0.06185 -0.06146 1.58004 D8 1.64150 -0.00829 -0.00040 -0.06186 -0.06146 1.58004 Item Value Threshold Converged? Maximum Force 0.020711 0.000450 NO RMS Force 0.008409 0.000300 NO Maximum Displacement 0.178159 0.001800 NO RMS Displacement 0.046208 0.001200 NO Predicted change in Energy=-9.490712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.068455 2 9 0 0.000000 0.000000 1.612687 3 9 0 1.606312 0.000000 0.083306 4 9 0 0.000000 1.606312 0.083306 5 17 0 0.000000 0.000000 -2.010300 6 9 0 0.000000 -1.606312 0.083306 7 9 0 -1.606312 0.000000 0.083306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.544231 0.000000 3 F 1.606381 2.217937 0.000000 4 F 1.606381 2.217937 2.271668 0.000000 5 Cl 2.078756 3.622987 2.638830 2.638830 0.000000 6 F 1.606381 2.217937 2.271668 3.212624 2.638830 7 F 1.606381 2.217937 3.212624 2.271668 2.638830 6 7 6 F 0.000000 7 F 2.271668 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.268028 2 9 0 0.000000 0.000000 -1.812259 3 9 0 0.000000 1.606312 -0.282878 4 9 0 1.606312 0.000000 -0.282878 5 17 0 0.000000 0.000000 1.810728 6 9 0 -1.606312 0.000000 -0.282878 7 9 0 0.000000 -1.606312 -0.282878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5773904 1.7828944 1.7828944 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 632.8712417665 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.19D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A2) (E) (E) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44448829 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0045 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 -0.030155263 2 9 0.000000000 0.000000000 0.041532517 3 9 0.004445743 0.000000000 -0.000740886 4 9 0.000000000 0.004445743 -0.000740886 5 17 0.000000000 0.000000000 -0.008413712 6 9 0.000000000 -0.004445743 -0.000740886 7 9 -0.004445743 0.000000000 -0.000740886 ------------------------------------------------------------------- Cartesian Forces: Max 0.041532517 RMS 0.011518793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041532517 RMS 0.007662315 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.53D-03 DEPred=-9.49D-03 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08835 0.09105 0.10130 0.10444 0.11250 Eigenvalues --- 0.13469 0.13619 0.20052 0.21619 0.21750 Eigenvalues --- 0.27027 0.47525 0.47525 0.47525 0.47743 RFO step: Lambda=-4.81744787D-03 EMin= 8.83544874D-02 Quartic linear search produced a step of -0.31028. Iteration 1 RMS(Cart)= 0.03283738 RMS(Int)= 0.00037868 Iteration 2 RMS(Cart)= 0.00007514 RMS(Int)= 0.00037067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037067 ClnCor: largest displacement from symmetrization is 3.57D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91817 0.04153 0.06949 0.10152 0.17101 3.08919 R2 3.03562 0.00444 -0.00030 0.00700 0.00697 3.04259 R3 3.03562 0.00444 -0.00030 0.00700 0.00697 3.04259 R4 3.92828 0.00841 0.01279 0.00532 0.01812 3.94640 R5 3.03562 0.00444 -0.00030 0.00700 0.00697 3.04259 R6 3.03562 0.00444 -0.00030 0.00700 0.00697 3.04259 A1 1.56155 0.00026 -0.01913 0.03170 0.01176 1.57331 A2 1.56155 0.00040 -0.01913 0.03069 0.01176 1.57331 A3 1.56155 0.00040 -0.01913 0.03069 0.01176 1.57331 A4 1.56155 0.00072 -0.01913 0.02889 0.01176 1.57331 A5 1.57071 0.00001 -0.00153 0.00057 0.00008 1.57079 A6 1.58004 -0.00031 0.01913 -0.03104 -0.01176 1.56828 A7 1.57071 0.00001 -0.00153 0.00056 0.00008 1.57079 A8 1.58004 -0.00040 0.01913 -0.03069 -0.01176 1.56828 A9 1.57071 0.00001 -0.00153 0.00056 0.00008 1.57079 A10 1.58004 -0.00040 0.01913 -0.03069 -0.01176 1.56828 A11 1.58004 -0.00067 0.01913 -0.02954 -0.01176 1.56828 A12 1.57071 0.00001 -0.00153 0.00056 0.00008 1.57079 A13 3.14159 -0.00005 0.00000 0.00066 0.00000 3.14159 A14 3.12310 0.00098 -0.03825 0.06058 0.02351 3.14662 A15 3.12310 0.00079 -0.03825 0.06138 0.02351 3.14662 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00002 0.00000 3.14159 D1 1.56155 0.00026 -0.01907 0.03169 0.01176 1.57331 D2 -1.56155 -0.00026 0.01907 -0.03169 -0.01176 -1.57331 D3 1.56155 0.00040 -0.01907 0.03069 0.01176 1.57331 D4 -1.56155 -0.00040 0.01907 -0.03069 -0.01176 -1.57331 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.58004 0.00031 -0.01907 0.03104 0.01176 -1.56828 D7 1.58004 -0.00040 0.01907 -0.03069 -0.01176 1.56828 D8 1.58004 -0.00040 0.01907 -0.03069 -0.01176 1.56828 Item Value Threshold Converged? Maximum Force 0.041533 0.000450 NO RMS Force 0.007662 0.000300 NO Maximum Displacement 0.168920 0.001800 NO RMS Displacement 0.033007 0.001200 NO Predicted change in Energy=-3.897816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.067347 2 9 0 0.000000 0.000000 1.702075 3 9 0 1.610066 0.000000 0.063303 4 9 0 0.000000 1.610066 0.063303 5 17 0 0.000000 0.000000 -2.020996 6 9 0 0.000000 -1.610066 0.063303 7 9 0 -1.610066 0.000000 0.063303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.634728 0.000000 3 F 1.610071 2.297365 0.000000 4 F 1.610071 2.297365 2.276977 0.000000 5 Cl 2.088343 3.723071 2.633745 2.633745 0.000000 6 F 1.610071 2.297365 2.276977 3.220131 2.633745 7 F 1.610071 2.297365 3.220131 2.276977 2.633745 6 7 6 F 0.000000 7 F 2.276977 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.268396 2 9 0 0.000000 0.000000 -1.903124 3 9 0 0.000000 1.610066 -0.264352 4 9 0 1.610066 0.000000 -0.264352 5 17 0 0.000000 0.000000 1.819947 6 9 0 -1.610066 0.000000 -0.264352 7 9 0 0.000000 -1.610066 -0.264352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5653875 1.7382591 1.7382591 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 626.1122218112 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.18D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44556138 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0047 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 0.003180840 2 9 0.000000000 0.000000000 -0.021275513 3 9 -0.000717548 0.000000000 0.006309749 4 9 0.000000000 -0.000717548 0.006309749 5 17 0.000000000 0.000000000 -0.007144322 6 9 0.000000000 0.000717548 0.006309749 7 9 0.000717548 0.000000000 0.006309749 ------------------------------------------------------------------- Cartesian Forces: Max 0.021275513 RMS 0.005669962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021275513 RMS 0.004939536 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.07D-03 DEPred=-3.90D-03 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08902 0.09106 0.10236 0.10445 0.12129 Eigenvalues --- 0.13524 0.13565 0.19967 0.21750 0.26960 Eigenvalues --- 0.36658 0.47525 0.47525 0.47525 0.47609 RFO step: Lambda=-7.58312027D-04 EMin= 8.90249670D-02 Quartic linear search produced a step of -0.42761. Iteration 1 RMS(Cart)= 0.01921638 RMS(Int)= 0.00018743 Iteration 2 RMS(Cart)= 0.00016548 RMS(Int)= 0.00008787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008787 ClnCor: largest displacement from symmetrization is 2.31D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08919 -0.02128 -0.07313 0.01605 -0.05708 3.03211 R2 3.04259 -0.00073 -0.00298 0.00222 -0.00108 3.04151 R3 3.04259 -0.00073 -0.00298 0.00222 -0.00108 3.04151 R4 3.94640 0.00714 -0.00775 0.01976 0.01201 3.95840 R5 3.04259 -0.00073 -0.00298 0.00222 -0.00108 3.04151 R6 3.04259 -0.00073 -0.00298 0.00222 -0.00108 3.04151 A1 1.57331 -0.00209 -0.00503 -0.01326 -0.01777 1.55553 A2 1.57331 -0.00320 -0.00503 -0.01263 -0.01777 1.55553 A3 1.57331 -0.00320 -0.00503 -0.01263 -0.01777 1.55553 A4 1.57331 -0.00584 -0.00503 -0.01150 -0.01777 1.55553 A5 1.57079 0.00001 -0.00003 -0.00027 -0.00023 1.57056 A6 1.56828 0.00250 0.00503 0.01285 0.01777 1.58606 A7 1.57079 0.00002 -0.00003 0.00003 -0.00023 1.57056 A8 1.56828 0.00320 0.00503 0.01263 0.01777 1.58606 A9 1.57079 0.00002 -0.00003 0.00025 -0.00023 1.57056 A10 1.56828 0.00320 0.00503 0.01263 0.01777 1.58606 A11 1.56828 0.00542 0.00503 0.01191 0.01777 1.58606 A12 1.57079 0.00002 -0.00003 0.00024 -0.00023 1.57056 A13 3.14159 0.00042 0.00000 -0.00041 0.00000 3.14159 A14 3.14662 -0.00793 -0.01005 -0.02476 -0.03555 3.11107 A15 3.14662 -0.00640 -0.01005 -0.02526 -0.03555 3.11107 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 -0.00015 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00037 0.00000 3.14159 D1 1.57331 -0.00209 -0.00503 -0.01326 -0.01777 1.55554 D2 -1.57331 0.00209 0.00503 0.01326 0.01777 -1.55554 D3 1.57331 -0.00320 -0.00503 -0.01263 -0.01777 1.55554 D4 -1.57331 0.00320 0.00503 0.01263 0.01777 -1.55554 D5 -1.57080 0.00000 0.00000 0.00034 0.00000 -1.57080 D6 -1.56828 -0.00250 -0.00503 -0.01285 -0.01777 -1.58606 D7 1.56828 0.00320 0.00503 0.01263 0.01777 1.58606 D8 1.56828 0.00320 0.00503 0.01263 0.01777 1.58606 Item Value Threshold Converged? Maximum Force 0.021276 0.000450 NO RMS Force 0.004940 0.000300 NO Maximum Displacement 0.077685 0.001800 NO RMS Displacement 0.019371 0.001200 NO Predicted change in Energy=-1.179531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.056443 2 9 0 0.000000 0.000000 1.660966 3 9 0 1.609313 0.000000 0.081006 4 9 0 0.000000 1.609313 0.081006 5 17 0 0.000000 0.000000 -2.038254 6 9 0 0.000000 -1.609313 0.081006 7 9 0 -1.609313 0.000000 0.081006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.604523 0.000000 3 F 1.609500 2.255252 0.000000 4 F 1.609500 2.255252 2.275912 0.000000 5 Cl 2.094697 3.699220 2.661043 2.661043 0.000000 6 F 1.609500 2.255252 2.275912 3.218625 2.661043 7 F 1.609500 2.255252 3.218625 2.275912 2.661043 6 7 6 F 0.000000 7 F 2.275912 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.260063 2 9 0 0.000000 0.000000 -1.864585 3 9 0 0.000000 1.609313 -0.284625 4 9 0 1.609313 0.000000 -0.284625 5 17 0 0.000000 0.000000 1.834634 6 9 0 -1.609313 0.000000 -0.284625 7 9 0 0.000000 -1.609313 -0.284625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5677883 1.7398695 1.7398695 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 627.1678264416 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.22D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44685832 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0047 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 0.004857614 2 9 0.000000000 0.000000000 -0.000330913 3 9 0.000429039 0.000000000 -0.000717421 4 9 0.000000000 0.000429039 -0.000717421 5 17 0.000000000 0.000000000 -0.001657018 6 9 0.000000000 -0.000429039 -0.000717421 7 9 -0.000429039 0.000000000 -0.000717421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857614 RMS 0.001180127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657018 RMS 0.000473432 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.30D-03 DEPred=-1.18D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0992D-01 Trust test= 1.10D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08936 0.09104 0.10279 0.10443 0.13418 Eigenvalues --- 0.13626 0.13681 0.20825 0.21750 0.26897 Eigenvalues --- 0.32541 0.47393 0.47525 0.47525 0.47525 RFO step: Lambda=-3.35447497D-05 EMin= 8.93640895D-02 Quartic linear search produced a step of -0.04094. Iteration 1 RMS(Cart)= 0.00145489 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 ClnCor: largest displacement from symmetrization is 1.55D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03211 -0.00033 0.00234 -0.00506 -0.00272 3.02938 R2 3.04151 0.00042 0.00004 0.00097 0.00101 3.04253 R3 3.04151 0.00042 0.00004 0.00097 0.00101 3.04253 R4 3.95840 0.00166 -0.00049 0.00898 0.00849 3.96690 R5 3.04151 0.00042 0.00004 0.00097 0.00101 3.04253 R6 3.04151 0.00042 0.00004 0.00097 0.00101 3.04253 A1 1.55553 0.00024 0.00073 0.00171 0.00247 1.55801 A2 1.55553 0.00037 0.00073 0.00175 0.00247 1.55801 A3 1.55553 0.00037 0.00073 0.00175 0.00247 1.55801 A4 1.55553 0.00067 0.00073 0.00184 0.00247 1.55801 A5 1.57056 0.00001 0.00001 0.00008 0.00007 1.57063 A6 1.58606 -0.00029 -0.00073 -0.00174 -0.00247 1.58358 A7 1.57056 0.00001 0.00001 0.00006 0.00007 1.57063 A8 1.58606 -0.00037 -0.00073 -0.00175 -0.00247 1.58358 A9 1.57056 0.00002 0.00001 0.00004 0.00007 1.57063 A10 1.58606 -0.00037 -0.00073 -0.00175 -0.00247 1.58358 A11 1.58606 -0.00062 -0.00073 -0.00180 -0.00247 1.58358 A12 1.57056 0.00001 0.00001 0.00004 0.00007 1.57063 A13 3.14159 -0.00005 0.00000 -0.00003 0.00000 3.14159 A14 3.11107 0.00091 0.00146 0.00354 0.00495 3.11602 A15 3.11107 0.00073 0.00146 0.00351 0.00495 3.11602 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 A18 3.14159 0.00000 0.00000 -0.00003 0.00000 3.14159 D1 1.55554 0.00024 0.00073 0.00171 0.00247 1.55801 D2 -1.55554 -0.00024 -0.00073 -0.00171 -0.00247 -1.55801 D3 1.55554 0.00037 0.00073 0.00175 0.00247 1.55801 D4 -1.55554 -0.00037 -0.00073 -0.00175 -0.00247 -1.55801 D5 -1.57080 0.00000 0.00000 -0.00002 0.00000 -1.57080 D6 -1.58606 0.00029 0.00073 0.00174 0.00247 -1.58358 D7 1.58606 -0.00037 -0.00073 -0.00175 -0.00247 1.58358 D8 1.58606 -0.00037 -0.00073 -0.00175 -0.00247 1.58358 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.005922 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-1.949109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.059577 2 9 0 0.000000 0.000000 1.662658 3 9 0 1.609905 0.000000 0.080166 4 9 0 0.000000 1.609905 0.080166 5 17 0 0.000000 0.000000 -2.039613 6 9 0 0.000000 -1.609905 0.080166 7 9 0 -1.609905 0.000000 0.080166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.603081 0.000000 3 F 1.610036 2.257449 0.000000 4 F 1.610036 2.257449 2.276749 0.000000 5 Cl 2.099191 3.702272 2.661815 2.661815 0.000000 6 F 1.610036 2.257449 2.276749 3.219810 2.661815 7 F 1.610036 2.257449 3.219810 2.276749 2.661815 6 7 6 F 0.000000 7 F 2.276749 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.263043 2 9 0 0.000000 0.000000 -1.866124 3 9 0 0.000000 1.609905 -0.283631 4 9 0 1.609905 0.000000 -0.283631 5 17 0 0.000000 0.000000 1.836148 6 9 0 -1.609905 0.000000 -0.283631 7 9 0 0.000000 -1.609905 -0.283631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5659000 1.7375800 1.7375800 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 626.8355413804 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.23D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44688338 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0047 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 0.001564943 2 9 0.000000000 0.000000000 -0.000187069 3 9 -0.000003650 0.000000000 -0.000121736 4 9 0.000000000 -0.000003650 -0.000121736 5 17 0.000000000 0.000000000 -0.000890930 6 9 0.000000000 0.000003650 -0.000121736 7 9 0.000003650 0.000000000 -0.000121736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564943 RMS 0.000398636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890930 RMS 0.000170583 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.51D-05 DEPred=-1.95D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.4931D-02 Trust test= 1.29D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.08875 0.09105 0.10154 0.10444 0.11009 Eigenvalues --- 0.13440 0.13647 0.17415 0.21750 0.26243 Eigenvalues --- 0.32375 0.47525 0.47525 0.47525 0.48519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.56882814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43828 -0.43828 Iteration 1 RMS(Cart)= 0.00082770 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.99D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02938 -0.00019 -0.00119 -0.00037 -0.00157 3.02782 R2 3.04253 -0.00001 0.00044 -0.00032 0.00012 3.04265 R3 3.04253 -0.00001 0.00044 -0.00032 0.00012 3.04265 R4 3.96690 0.00089 0.00372 0.00262 0.00634 3.97324 R5 3.04253 -0.00001 0.00044 -0.00032 0.00012 3.04265 R6 3.04253 -0.00001 0.00044 -0.00032 0.00012 3.04265 A1 1.55801 0.00004 0.00108 -0.00021 0.00087 1.55888 A2 1.55801 0.00006 0.00108 -0.00021 0.00087 1.55888 A3 1.55801 0.00006 0.00108 -0.00021 0.00087 1.55888 A4 1.55801 0.00011 0.00108 -0.00020 0.00087 1.55888 A5 1.57063 0.00000 0.00003 0.00000 0.00002 1.57065 A6 1.58358 -0.00005 -0.00108 0.00021 -0.00087 1.58271 A7 1.57063 0.00000 0.00003 -0.00001 0.00002 1.57065 A8 1.58358 -0.00006 -0.00108 0.00021 -0.00087 1.58271 A9 1.57063 0.00000 0.00003 -0.00001 0.00002 1.57065 A10 1.58358 -0.00006 -0.00108 0.00021 -0.00087 1.58271 A11 1.58358 -0.00010 -0.00108 0.00020 -0.00087 1.58271 A12 1.57063 0.00000 0.00003 -0.00001 0.00002 1.57065 A13 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 A14 3.11602 0.00015 0.00217 -0.00041 0.00175 3.11777 A15 3.11602 0.00012 0.00217 -0.00042 0.00175 3.11777 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 1.55801 0.00004 0.00108 -0.00021 0.00087 1.55888 D2 -1.55801 -0.00004 -0.00108 0.00021 -0.00087 -1.55888 D3 1.55801 0.00006 0.00108 -0.00021 0.00087 1.55888 D4 -1.55801 -0.00006 -0.00108 0.00021 -0.00087 -1.55888 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.58358 0.00005 0.00108 -0.00021 0.00087 -1.58271 D7 1.58358 -0.00006 -0.00108 0.00021 -0.00087 1.58271 D8 1.58358 -0.00006 -0.00108 0.00021 -0.00087 1.58271 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.003688 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-3.619400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.060981 2 9 0 0.000000 0.000000 1.663234 3 9 0 1.609987 0.000000 0.080162 4 9 0 0.000000 1.609987 0.080162 5 17 0 0.000000 0.000000 -2.041565 6 9 0 0.000000 -1.609987 0.080162 7 9 0 -1.609987 0.000000 0.080162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.602252 0.000000 3 F 1.610101 2.257914 0.000000 4 F 1.610101 2.257914 2.276865 0.000000 5 Cl 2.102546 3.704799 2.663416 2.663416 0.000000 6 F 1.610101 2.257914 2.276865 3.219974 2.663416 7 F 1.610101 2.257914 3.219974 2.276865 2.663416 6 7 6 F 0.000000 7 F 2.276865 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.264519 2 9 0 0.000000 0.000000 -1.866772 3 9 0 0.000000 1.609987 -0.283700 4 9 0 1.609987 0.000000 -0.283700 5 17 0 0.000000 0.000000 1.838027 6 9 0 -1.609987 0.000000 -0.283700 7 9 0 0.000000 -1.609987 -0.283700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5656379 1.7356387 1.7356387 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 626.6341698594 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.23D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44688730 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0047 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 0.000019364 2 9 0.000000000 0.000000000 0.000060984 3 9 -0.000097700 0.000000000 0.000017679 4 9 0.000000000 -0.000097700 0.000017679 5 17 0.000000000 0.000000000 -0.000151063 6 9 0.000000000 0.000097700 0.000017679 7 9 0.000097700 0.000000000 0.000017679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151063 RMS 0.000056208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151063 RMS 0.000045759 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.92D-06 DEPred=-3.62D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 8.4853D-01 2.3302D-02 Trust test= 1.08D+00 RLast= 7.77D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.08857 0.09105 0.10051 0.10444 0.10675 Eigenvalues --- 0.13447 0.13640 0.16468 0.21750 0.24372 Eigenvalues --- 0.32454 0.47525 0.47525 0.47525 0.49201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.21707396D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30777 -0.42947 0.12170 Iteration 1 RMS(Cart)= 0.00020189 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 4.78D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02782 0.00006 -0.00015 0.00037 0.00022 3.02804 R2 3.04265 -0.00010 -0.00009 -0.00016 -0.00025 3.04240 R3 3.04265 -0.00010 -0.00009 -0.00016 -0.00025 3.04240 R4 3.97324 0.00015 0.00092 0.00014 0.00105 3.97429 R5 3.04265 -0.00010 -0.00009 -0.00016 -0.00025 3.04240 R6 3.04265 -0.00010 -0.00009 -0.00016 -0.00025 3.04240 A1 1.55888 -0.00001 -0.00003 0.00003 0.00000 1.55888 A2 1.55888 -0.00001 -0.00003 0.00003 0.00000 1.55888 A3 1.55888 -0.00001 -0.00003 0.00003 0.00000 1.55888 A4 1.55888 -0.00002 -0.00003 0.00003 0.00000 1.55888 A5 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A6 1.58271 0.00001 0.00003 -0.00003 0.00000 1.58271 A7 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A8 1.58271 0.00001 0.00003 -0.00003 0.00000 1.58271 A9 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A10 1.58271 0.00001 0.00003 -0.00003 0.00000 1.58271 A11 1.58271 0.00002 0.00003 -0.00003 0.00000 1.58271 A12 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.11777 -0.00002 -0.00006 0.00006 0.00000 3.11776 A15 3.11777 -0.00002 -0.00006 0.00006 0.00000 3.11776 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 1.55888 -0.00001 -0.00003 0.00003 0.00000 1.55888 D2 -1.55888 0.00001 0.00003 -0.00003 0.00000 -1.55888 D3 1.55888 -0.00001 -0.00003 0.00003 0.00000 1.55888 D4 -1.55888 0.00001 0.00003 -0.00003 0.00000 -1.55888 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.58271 -0.00001 -0.00003 0.00003 0.00000 -1.58271 D7 1.58271 0.00001 0.00003 -0.00003 0.00000 1.58271 D8 1.58271 0.00001 0.00003 -0.00003 0.00000 1.58271 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.168417D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6023 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6101 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6101 -DE/DX = -0.0001 ! ! R4 R(1,5) 2.1025 -DE/DX = 0.0002 ! ! R5 R(1,6) 1.6101 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.6101 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.3174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.3174 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.3174 -DE/DX = 0.0 ! ! A4 A(2,1,7) 89.3174 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.9919 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.6826 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.9919 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.6826 -DE/DX = 0.0 ! ! A9 A(4,1,7) 89.9919 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.6826 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.6826 -DE/DX = 0.0 ! ! A12 A(6,1,7) 89.9919 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 178.6349 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 178.6349 -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) 89.3175 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.3175 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 89.3175 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -89.3175 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.6825 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.6825 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.6825 -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 0.060981 2 9 0 0.000000 0.000000 1.663234 3 9 0 1.609987 0.000000 0.080162 4 9 0 0.000000 1.609987 0.080162 5 17 0 0.000000 0.000000 -2.041565 6 9 0 0.000000 -1.609987 0.080162 7 9 0 -1.609987 0.000000 0.080162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.602252 0.000000 3 F 1.610101 2.257914 0.000000 4 F 1.610101 2.257914 2.276865 0.000000 5 Cl 2.102546 3.704799 2.663416 2.663416 0.000000 6 F 1.610101 2.257914 2.276865 3.219974 2.663416 7 F 1.610101 2.257914 3.219974 2.276865 2.663416 6 7 6 F 0.000000 7 F 2.276865 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.264519 2 9 0 0.000000 0.000000 -1.866772 3 9 0 0.000000 1.609987 -0.283700 4 9 0 1.609987 0.000000 -0.283700 5 17 0 0.000000 0.000000 1.838027 6 9 0 -1.609987 0.000000 -0.283700 7 9 0 0.000000 -1.609987 -0.283700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5656379 1.7356387 1.7356387 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (E) (E) (A1) (A1) (B2) (B1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B1) (A2) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58671 -89.31652 -24.76535 -24.76535 -24.76535 Alpha occ. eigenvalues -- -24.76535 -24.76481 -9.50593 -8.31672 -7.27122 Alpha occ. eigenvalues -- -7.25887 -7.25887 -6.28349 -6.28349 -6.28167 Alpha occ. eigenvalues -- -1.36803 -1.26954 -1.26954 -1.24388 -1.22561 Alpha occ. eigenvalues -- -0.90290 -0.79831 -0.65340 -0.65340 -0.63425 Alpha occ. eigenvalues -- -0.54351 -0.52871 -0.52871 -0.51765 -0.49092 Alpha occ. eigenvalues -- -0.46512 -0.46512 -0.46351 -0.44109 -0.44109 Alpha occ. eigenvalues -- -0.42652 -0.42238 -0.35529 -0.35529 Alpha virt. eigenvalues -- -0.14273 0.01709 0.07480 0.07480 0.28573 Alpha virt. eigenvalues -- 0.31869 0.31883 0.31883 0.44052 0.44052 Alpha virt. eigenvalues -- 0.44663 0.48480 0.49233 0.49233 0.56077 Alpha virt. eigenvalues -- 0.73791 0.81299 0.82868 0.85458 0.85458 Alpha virt. eigenvalues -- 0.87579 1.05341 1.06036 1.10299 1.10299 Alpha virt. eigenvalues -- 1.10608 1.12256 1.12256 1.12518 1.17401 Alpha virt. eigenvalues -- 1.18183 1.31110 1.31110 1.36591 1.43141 Alpha virt. eigenvalues -- 1.44983 1.44983 1.47243 1.68265 1.68265 Alpha virt. eigenvalues -- 1.68688 1.70028 1.73433 1.78584 1.78584 Alpha virt. eigenvalues -- 1.80607 1.81171 1.90164 1.92066 1.94448 Alpha virt. eigenvalues -- 1.95159 1.95159 1.98791 1.98791 2.00070 Alpha virt. eigenvalues -- 2.00658 2.00658 2.03562 2.07597 2.08791 Alpha virt. eigenvalues -- 2.08791 2.26450 2.47734 2.47734 2.54683 Alpha virt. eigenvalues -- 2.82300 2.97947 3.85852 4.14070 4.22275 Alpha virt. eigenvalues -- 4.45550 4.95444 4.95444 5.87614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.128365 0.265489 0.210704 0.210704 0.279429 0.210704 2 F 0.265489 9.134807 -0.031054 -0.031054 -0.000927 -0.031054 3 F 0.210704 -0.031054 9.190423 -0.024743 -0.035479 -0.024743 4 F 0.210704 -0.031054 -0.024743 9.190423 -0.035479 0.000295 5 Cl 0.279429 -0.000927 -0.035479 -0.035479 16.930554 -0.035479 6 F 0.210704 -0.031054 -0.024743 0.000295 -0.035479 9.190423 7 F 0.210704 -0.031054 0.000295 -0.024743 -0.035479 -0.024743 7 1 S 0.210704 2 F -0.031054 3 F 0.000295 4 F -0.024743 5 Cl -0.035479 6 F -0.024743 7 F 9.190423 Mulliken charges: 1 1 S 1.483901 2 F -0.275151 3 F -0.285402 4 F -0.285402 5 Cl -0.067141 6 F -0.285402 7 F -0.285402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.483901 2 F -0.275151 3 F -0.285402 4 F -0.285402 5 Cl -0.067141 6 F -0.285402 7 F -0.285402 Electronic spatial extent (au): = 775.3588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3159 Tot= 0.3159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1488 YY= -50.1488 ZZ= -48.5829 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5220 YY= -0.5220 ZZ= 1.0439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.4059 XYY= 0.0000 XXY= 0.0000 XXZ= -5.7893 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.7893 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.2828 YYYY= -184.2828 ZZZZ= -377.1863 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.2028 XXZZ= -98.6530 YYZZ= -98.6530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.266341698594D+02 E-N=-4.478762251415D+03 KE= 1.351138369018D+03 Symmetry A1 KE= 9.620077082040D+02 Symmetry A2 KE= 1.275815323991D+01 Symmetry B1 KE= 1.881862537869D+02 Symmetry B2 KE= 1.881862537869D+02 B after Tr= 0.000000 0.000000 -0.024210 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S F,1,B1 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=1.60225249 B2=1.61010127 B3=1.61010127 B4=2.10254625 B5=1.61010127 B6=1.61010127 A1=89.3174268 A2=89.3174268 A3=90.6825732 A4=89.3174268 A5=89.3174268 D1=-90. D2=180. D3=90. D4=180. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl1F5S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SClF5\\0,1\S,0.,0 .,0.0609814604\F,0.,0.,1.6632339515\F,1.6099870148,0.,0.0801623841\F,0 .,1.6099870148,0.0801623841\Cl,0.,0.,-2.0415647915\F,0.,-1.6099870148, 0.0801623841\F,-1.6099870148,0.,0.0801623841\\Version=EM64L-G09RevD.01 \State=1-A1\HF=-1357.4468873\RMSD=6.361e-09\RMSF=5.621e-05\Dipole=0.,0 .,-0.1242827\Quadrupole=-0.3880736,-0.3880736,0.7761471,0.,0.,0.\PG=C0 4V [C4(F1S1Cl1),2SGV(F2)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 1 minutes 54.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:45:23 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-13362/402303/Gau-6376.chk" ----- SClF5 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0.0609814604 F,0,0.,0.,1.6632339515 F,0,1.6099870148,0.,0.0801623841 F,0,0.,1.6099870148,0.0801623841 Cl,0,0.,0.,-2.0415647915 F,0,0.,-1.6099870148,0.0801623841 F,0,-1.6099870148,0.,0.0801623841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6023 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6101 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6101 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.1025 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6101 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.6101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.3174 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.3174 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.3174 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 89.3174 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.9919 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.6826 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 89.9919 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.6826 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 89.9919 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.6826 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.6826 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 89.9919 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 178.6349 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 178.6349 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) 89.3175 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -89.3175 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 89.3175 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -89.3175 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.6825 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.6825 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.6825 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 0.060981 2 9 0 0.000000 0.000000 1.663234 3 9 0 1.609987 0.000000 0.080162 4 9 0 0.000000 1.609987 0.080162 5 17 0 0.000000 0.000000 -2.041565 6 9 0 0.000000 -1.609987 0.080162 7 9 0 -1.609987 0.000000 0.080162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.602252 0.000000 3 F 1.610101 2.257914 0.000000 4 F 1.610101 2.257914 2.276865 0.000000 5 Cl 2.102546 3.704799 2.663416 2.663416 0.000000 6 F 1.610101 2.257914 2.276865 3.219974 2.663416 7 F 1.610101 2.257914 3.219974 2.276865 2.663416 6 7 6 F 0.000000 7 F 2.276865 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.264519 2 9 0 0.000000 0.000000 -1.866772 3 9 0 0.000000 1.609987 -0.283700 4 9 0 1.609987 0.000000 -0.283700 5 17 0 0.000000 0.000000 1.838027 6 9 0 -1.609987 0.000000 -0.283700 7 9 0 0.000000 -1.609987 -0.283700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5656379 1.7356387 1.7356387 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 626.6341698594 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 2.23D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402303/Gau-6376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (E) (E) (A1) (A1) (B2) (B1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B1) (A2) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44688730 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 113 NOA= 39 NOB= 39 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.10002833D+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=26122741. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.92D-14 6.67D-09 XBig12= 3.86D+01 4.56D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.92D-14 6.67D-09 XBig12= 6.09D+00 8.96D-01. 15 vectors produced by pass 2 Test12= 1.92D-14 6.67D-09 XBig12= 3.34D-01 1.99D-01. 15 vectors produced by pass 3 Test12= 1.92D-14 6.67D-09 XBig12= 6.97D-03 2.48D-02. 15 vectors produced by pass 4 Test12= 1.92D-14 6.67D-09 XBig12= 8.53D-05 2.84D-03. 15 vectors produced by pass 5 Test12= 1.92D-14 6.67D-09 XBig12= 6.17D-07 1.48D-04. 10 vectors produced by pass 6 Test12= 1.92D-14 6.67D-09 XBig12= 1.94D-09 8.30D-06. 6 vectors produced by pass 7 Test12= 1.92D-14 6.67D-09 XBig12= 2.45D-12 3.45D-07. 3 vectors produced by pass 8 Test12= 1.92D-14 6.67D-09 XBig12= 2.98D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 109 with 15 vectors. Isotropic polarizability for W= 0.000000 34.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (E) (E) (A1) (A1) (B2) (B1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B1) (A2) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58671 -89.31652 -24.76535 -24.76535 -24.76535 Alpha occ. eigenvalues -- -24.76535 -24.76481 -9.50593 -8.31672 -7.27122 Alpha occ. eigenvalues -- -7.25887 -7.25887 -6.28349 -6.28349 -6.28167 Alpha occ. eigenvalues -- -1.36803 -1.26954 -1.26954 -1.24388 -1.22561 Alpha occ. eigenvalues -- -0.90290 -0.79831 -0.65340 -0.65340 -0.63425 Alpha occ. eigenvalues -- -0.54351 -0.52871 -0.52871 -0.51765 -0.49092 Alpha occ. eigenvalues -- -0.46512 -0.46512 -0.46351 -0.44109 -0.44109 Alpha occ. eigenvalues -- -0.42652 -0.42238 -0.35529 -0.35529 Alpha virt. eigenvalues -- -0.14273 0.01709 0.07480 0.07480 0.28573 Alpha virt. eigenvalues -- 0.31869 0.31883 0.31883 0.44052 0.44052 Alpha virt. eigenvalues -- 0.44663 0.48480 0.49233 0.49233 0.56077 Alpha virt. eigenvalues -- 0.73791 0.81299 0.82868 0.85458 0.85458 Alpha virt. eigenvalues -- 0.87579 1.05341 1.06036 1.10299 1.10299 Alpha virt. eigenvalues -- 1.10608 1.12256 1.12256 1.12518 1.17401 Alpha virt. eigenvalues -- 1.18183 1.31110 1.31110 1.36591 1.43141 Alpha virt. eigenvalues -- 1.44983 1.44983 1.47243 1.68265 1.68265 Alpha virt. eigenvalues -- 1.68688 1.70028 1.73433 1.78584 1.78584 Alpha virt. eigenvalues -- 1.80607 1.81171 1.90164 1.92066 1.94448 Alpha virt. eigenvalues -- 1.95159 1.95159 1.98791 1.98791 2.00070 Alpha virt. eigenvalues -- 2.00658 2.00658 2.03562 2.07597 2.08791 Alpha virt. eigenvalues -- 2.08791 2.26450 2.47734 2.47734 2.54683 Alpha virt. eigenvalues -- 2.82300 2.97947 3.85852 4.14070 4.22275 Alpha virt. eigenvalues -- 4.45550 4.95444 4.95444 5.87614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.128365 0.265489 0.210704 0.210704 0.279429 0.210704 2 F 0.265489 9.134807 -0.031054 -0.031054 -0.000927 -0.031054 3 F 0.210704 -0.031054 9.190423 -0.024743 -0.035479 -0.024743 4 F 0.210704 -0.031054 -0.024743 9.190423 -0.035479 0.000295 5 Cl 0.279429 -0.000927 -0.035479 -0.035479 16.930553 -0.035479 6 F 0.210704 -0.031054 -0.024743 0.000295 -0.035479 9.190423 7 F 0.210704 -0.031054 0.000295 -0.024743 -0.035479 -0.024743 7 1 S 0.210704 2 F -0.031054 3 F 0.000295 4 F -0.024743 5 Cl -0.035479 6 F -0.024743 7 F 9.190423 Mulliken charges: 1 1 S 1.483901 2 F -0.275152 3 F -0.285402 4 F -0.285402 5 Cl -0.067140 6 F -0.285402 7 F -0.285402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.483901 2 F -0.275152 3 F -0.285402 4 F -0.285402 5 Cl -0.067140 6 F -0.285402 7 F -0.285402 APT charges: 1 1 S 3.083219 2 F -0.517946 3 F -0.563933 4 F -0.563933 5 Cl -0.309542 6 F -0.563933 7 F -0.563933 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.083219 2 F -0.517946 3 F -0.563933 4 F -0.563933 5 Cl -0.309542 6 F -0.563933 7 F -0.563933 Electronic spatial extent (au): = 775.3588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3159 Tot= 0.3159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1488 YY= -50.1488 ZZ= -48.5829 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5220 YY= -0.5220 ZZ= 1.0439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.4059 XYY= 0.0000 XXY= 0.0000 XXZ= -5.7893 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.7893 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.2828 YYYY= -184.2828 ZZZZ= -377.1862 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.2028 XXZZ= -98.6530 YYZZ= -98.6530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.266341698594D+02 E-N=-4.478762255777D+03 KE= 1.351138370250D+03 Symmetry A1 KE= 9.620077089057D+02 Symmetry A2 KE= 1.275815335649D+01 Symmetry B1 KE= 1.881862539940D+02 Symmetry B2 KE= 1.881862539940D+02 Exact polarizability: 28.615 0.000 28.615 0.000 0.000 44.772 Approx polarizability: 43.136 0.000 43.136 0.000 0.000 67.923 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 --- -24.6608 -17.7254 -17.7254 -0.0044 -0.0039 -0.0038 Low frequencies --- 240.3401 240.3401 307.1959 Diagonal vibrational polarizability: 11.7943019 11.7943019 23.7244398 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 E E B2 Frequencies -- 240.3397 240.3397 307.1959 Red. masses -- 22.3872 22.3872 18.9984 Frc consts -- 0.7619 0.7619 1.0563 IR Inten -- 0.0952 0.0952 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 9 0.46 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 3 9 -0.42 0.00 0.00 0.00 -0.12 0.32 0.00 0.00 0.50 4 9 -0.12 0.00 0.32 0.00 -0.42 0.00 0.00 0.00 -0.50 5 17 0.45 0.00 0.00 0.00 0.45 0.00 0.00 0.00 0.00 6 9 -0.12 0.00 -0.32 0.00 -0.42 0.00 0.00 0.00 -0.50 7 9 -0.42 0.00 0.00 0.00 -0.12 -0.32 0.00 0.00 0.50 4 5 6 A1 E E Frequencies -- 368.1798 399.7219 399.7219 Red. masses -- 29.9681 19.8469 19.8469 Frc consts -- 2.3935 1.8684 1.8684 IR Inten -- 5.6320 1.6064 1.6064 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.16 0.00 0.15 0.00 0.15 0.00 0.00 2 9 0.00 0.00 -0.26 0.00 0.46 0.00 0.46 0.00 0.00 3 9 0.00 -0.04 -0.24 0.00 0.18 -0.45 -0.36 0.00 0.00 4 9 -0.04 0.00 -0.24 0.00 -0.36 0.00 0.18 0.00 -0.45 5 17 0.00 0.00 0.82 0.00 -0.19 0.00 -0.19 0.00 0.00 6 9 0.04 0.00 -0.24 0.00 -0.36 0.00 0.18 0.00 0.45 7 9 0.00 0.04 -0.24 0.00 0.18 0.45 -0.36 0.00 0.00 7 8 9 B1 E E Frequencies -- 456.6339 524.9414 524.9414 Red. masses -- 18.9984 19.9583 19.9583 Frc consts -- 2.3340 3.2404 3.2404 IR Inten -- 0.0000 15.3829 15.3829 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 -0.27 0.00 2 9 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.54 0.00 3 9 0.50 0.00 0.00 0.33 0.00 0.00 0.00 -0.40 -0.23 4 9 0.00 0.50 0.00 -0.40 0.00 -0.23 0.00 0.33 0.00 5 17 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.03 0.00 6 9 0.00 -0.50 0.00 -0.40 0.00 0.23 0.00 0.33 0.00 7 9 -0.50 0.00 0.00 0.33 0.00 0.00 0.00 -0.40 0.23 10 11 12 A1 B2 A1 Frequencies -- 561.0628 632.9049 682.2266 Red. masses -- 20.6687 18.9984 19.2960 Frc consts -- 3.8334 4.4838 5.2914 IR Inten -- 94.9213 0.0000 2.7650 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 -0.14 2 9 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 -0.06 3 9 0.00 0.10 -0.31 0.00 -0.50 0.00 0.00 0.49 0.05 4 9 0.10 0.00 -0.31 0.50 0.00 0.00 0.49 0.00 0.05 5 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 6 9 -0.10 0.00 -0.31 -0.50 0.00 0.00 -0.49 0.00 0.05 7 9 0.00 -0.10 -0.31 0.00 0.50 0.00 0.00 -0.49 0.05 13 14 15 A1 E E Frequencies -- 854.4356 932.0985 932.0985 Red. masses -- 24.4028 25.3913 25.3913 Frc consts -- 10.4966 12.9975 12.9975 IR Inten -- 388.7989 322.1038 322.1038 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.64 0.03 0.70 0.00 0.70 -0.03 0.00 2 9 0.00 0.00 -0.74 0.00 -0.05 0.00 -0.05 0.00 0.00 3 9 0.00 0.06 -0.07 0.00 -0.50 0.02 -0.06 0.02 0.00 4 9 0.06 0.00 -0.07 -0.02 -0.06 0.00 -0.50 0.00 0.02 5 17 0.00 0.00 -0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 6 9 -0.06 0.00 -0.07 -0.02 -0.06 0.00 -0.50 0.00 -0.02 7 9 0.00 -0.06 -0.07 0.00 -0.50 -0.02 -0.06 0.02 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 9 and mass 18.99840 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: 161.93294 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 703.427880 1039.813879 1039.813879 X 0.000000 0.946484 0.322751 Y 0.000000 -0.322751 0.946484 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12313 0.08330 0.08330 Rotational constants (GHZ): 2.56564 1.73564 1.73564 Zero-point vibrational energy 48190.6 (Joules/Mol) 11.51783 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 345.79 345.79 441.99 529.73 575.11 (Kelvin) 575.11 656.99 755.27 755.27 807.24 910.61 981.57 1229.34 1341.08 1341.08 Zero-point correction= 0.018355 (Hartree/Particle) Thermal correction to Energy= 0.024836 Thermal correction to Enthalpy= 0.025780 Thermal correction to Gibbs Free Energy= -0.011350 Sum of electronic and zero-point Energies= -1357.428532 Sum of electronic and thermal Energies= -1357.422051 Sum of electronic and thermal Enthalpies= -1357.421107 Sum of electronic and thermal Free Energies= -1357.458237 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.585 23.816 78.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.155 Rotational 0.889 2.981 25.367 Vibrational 13.807 17.855 11.625 Vibration 1 0.657 1.779 1.800 Vibration 2 0.657 1.779 1.800 Vibration 3 0.697 1.660 1.377 Vibration 4 0.741 1.538 1.087 Vibration 5 0.766 1.471 0.964 Vibration 6 0.766 1.471 0.964 Vibration 7 0.815 1.346 0.776 Vibration 8 0.880 1.195 0.599 Vibration 9 0.880 1.195 0.599 Vibration 10 0.917 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.166192D+06 5.220610 12.020898 Total V=0 0.460501D+14 13.663231 31.460752 Vib (Bot) 0.262906D-07 -7.580200 -17.454056 Vib (Bot) 1 0.815722D+00 -0.088458 -0.203681 Vib (Bot) 2 0.815722D+00 -0.088458 -0.203681 Vib (Bot) 3 0.616543D+00 -0.210036 -0.483627 Vib (Bot) 4 0.495098D+00 -0.305309 -0.703000 Vib (Bot) 5 0.445992D+00 -0.350673 -0.807455 Vib (Bot) 6 0.445992D+00 -0.350673 -0.807455 Vib (Bot) 7 0.373517D+00 -0.427689 -0.984791 Vib (Bot) 8 0.306094D+00 -0.514145 -1.183864 Vib (Bot) 9 0.306094D+00 -0.514145 -1.183864 Vib (Bot) 10 0.276728D+00 -0.557948 -1.284722 Vib (V=0) 0.728486D+01 0.862421 1.985798 Vib (V=0) 1 0.145677D+01 0.163390 0.376220 Vib (V=0) 2 0.145677D+01 0.163390 0.376220 Vib (V=0) 3 0.129380D+01 0.111869 0.257587 Vib (V=0) 4 0.120365D+01 0.080500 0.185358 Vib (V=0) 5 0.117001D+01 0.068188 0.157009 Vib (V=0) 6 0.117001D+01 0.068188 0.157009 Vib (V=0) 7 0.112411D+01 0.050809 0.116993 Vib (V=0) 8 0.108625D+01 0.035931 0.082735 Vib (V=0) 9 0.108625D+01 0.035931 0.082735 Vib (V=0) 10 0.107147D+01 0.029980 0.069032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.809950D+08 7.908458 18.209898 Rotational 0.780462D+05 4.892352 11.265056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000019212 2 9 0.000000000 0.000000000 0.000061053 3 9 -0.000097648 0.000000000 0.000017699 4 9 0.000000000 -0.000097648 0.000017699 5 17 0.000000000 0.000000000 -0.000151059 6 9 0.000000000 0.000097648 0.000017699 7 9 0.000097648 0.000000000 0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151059 RMS 0.000056192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151059 RMS 0.000045749 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 --- 0.09904 0.09993 0.10369 0.11288 0.14350 Eigenvalues --- 0.16913 0.17300 0.18013 0.25268 0.28801 Eigenvalues --- 0.29028 0.31303 0.33517 0.33796 0.37085 Angle between quadratic step and forces= 22.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02782 0.00006 0.00000 0.00024 0.00024 3.02806 R2 3.04265 -0.00010 0.00000 -0.00033 -0.00033 3.04232 R3 3.04265 -0.00010 0.00000 -0.00033 -0.00033 3.04232 R4 3.97324 0.00015 0.00000 0.00111 0.00111 3.97434 R5 3.04265 -0.00010 0.00000 -0.00033 -0.00033 3.04232 R6 3.04265 -0.00010 0.00000 -0.00033 -0.00033 3.04232 A1 1.55888 -0.00001 0.00000 -0.00001 -0.00001 1.55887 A2 1.55888 -0.00001 0.00000 -0.00001 -0.00001 1.55887 A3 1.55888 -0.00001 0.00000 -0.00001 -0.00001 1.55887 A4 1.55888 -0.00002 0.00000 -0.00001 -0.00001 1.55887 A5 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A6 1.58271 0.00001 0.00000 0.00001 0.00001 1.58272 A7 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A8 1.58271 0.00001 0.00000 0.00001 0.00001 1.58272 A9 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A10 1.58271 0.00001 0.00000 0.00001 0.00001 1.58272 A11 1.58271 0.00002 0.00000 0.00001 0.00001 1.58272 A12 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.11777 -0.00002 0.00000 -0.00002 -0.00002 3.11775 A15 3.11777 -0.00002 0.00000 -0.00002 -0.00002 3.11775 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 1.55888 -0.00001 0.00000 -0.00001 -0.00001 1.55888 D2 -1.55888 0.00001 0.00000 0.00001 0.00001 -1.55888 D3 1.55888 -0.00001 0.00000 -0.00001 -0.00001 1.55888 D4 -1.55888 0.00001 0.00000 0.00001 0.00001 -1.55888 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.58271 -0.00001 0.00000 -0.00001 -0.00001 -1.58272 D7 1.58271 0.00001 0.00000 0.00001 0.00001 1.58272 D8 1.58271 0.00001 0.00000 0.00001 0.00001 1.58272 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.571458D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6023 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6101 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6101 -DE/DX = -0.0001 ! ! R4 R(1,5) 2.1025 -DE/DX = 0.0002 ! ! R5 R(1,6) 1.6101 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.6101 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.3174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.3174 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.3174 -DE/DX = 0.0 ! ! A4 A(2,1,7) 89.3174 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.9919 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.6826 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.9919 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.6826 -DE/DX = 0.0 ! ! A9 A(4,1,7) 89.9919 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.6826 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.6826 -DE/DX = 0.0 ! ! A12 A(6,1,7) 89.9919 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 178.6349 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 178.6349 -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) 89.3175 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.3175 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 89.3175 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -89.3175 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.6825 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.6825 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.6825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Cl1F5S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\SClF5\\0,1\S,0.,0.,0.0609814604\F,0.,0.,1.6632339515\F,1.609987 0148,0.,0.0801623841\F,0.,1.6099870148,0.0801623841\Cl,0.,0.,-2.041564 7915\F,0.,-1.6099870148,0.0801623841\F,-1.6099870148,0.,0.0801623841\\ Version=EM64L-G09RevD.01\State=1-A1\HF=-1357.4468873\RMSD=4.428e-09\RM SF=5.619e-05\ZeroPoint=0.0183548\Thermal=0.0248359\Dipole=0.,0.,-0.124 2845\DipoleDeriv=2.852714,0.,0.,0.,2.852714,0.,0.,0.,3.544229,-0.35108 67,0.,0.,0.,-0.3510867,0.,0.,0.,-0.8516639,-0.8339469,0.,-0.1770395,0. ,-0.3450579,0.,-0.0744691,0.,-0.5127937,-0.3450579,0.,0.,0.,-0.8339469 ,-0.1770395,0.,-0.0744691,-0.5127937,-0.1436177,0.,0.,0.,-0.1436177,0. ,0.,0.,-0.6413905,-0.3450579,0.,0.,0.,-0.8339469,0.1770395,0.,0.074469 1,-0.5127937,-0.8339469,0.,0.1770395,0.,-0.3450579,0.,0.0744691,0.,-0. 5127937\Polar=28.6152117,0.,28.6152117,0.,0.,44.7720309\PG=C04V [C4(F1 S1Cl1),2SGV(F2)]\NImag=0\\0.69960195,0.,0.69960195,0.,0.,0.57811056,-0 .06651212,0.,0.,0.08643108,0.,-0.06651212,0.,0.,0.08643108,0.,0.,-0.23 577878,0.,0.,0.32282139,-0.23534795,0.,-0.00268831,-0.02058510,0.,0.01 496011,0.30488129,0.,-0.06631839,0.,0.,0.00963445,0.,0.,0.07963533,-0. 01740167,0.,-0.06777823,0.04180324,0.,-0.02071685,-0.00243213,0.,0.079 55880,-0.06631839,0.,0.,0.00963445,0.,0.,-0.01666233,0.03758804,0.0016 2448,0.07963533,0.,-0.23534795,-0.00268831,0.,-0.02058510,0.01496011,0 .01107766,-0.01666233,-0.00118400,0.,0.30488129,0.,-0.01740167,-0.0677 7823,0.,0.04180324,-0.02071685,-0.00118400,0.00162448,0.00950872,0.,-0 .00243213,0.07955880,-0.02975714,0.,0.,0.00198235,0.,0.,-0.01036379,0. ,-0.02370035,0.00547677,0.,0.,0.03754882,0.,-0.02975714,0.,0.,0.001982 35,0.,0.,0.00547677,0.,0.,-0.01036379,-0.02370035,0.,0.03754882,0.,0., -0.07121885,0.,0.,-0.00417520,-0.00898972,0.,-0.01739776,0.,-0.0089897 2,-0.01739776,0.,0.,0.14498510,-0.06631839,0.,0.,0.00963445,0.,0.,-0.0 1666233,-0.03758804,0.00162448,0.00489649,0.,0.,0.00547677,0.,0.,0.079 63533,0.,-0.23534795,0.00268831,0.,-0.02058510,-0.01496011,-0.01107766 ,-0.01666233,0.00118400,0.,-0.00525980,-0.00151805,0.,-0.01036379,0.00 898972,0.,0.30488129,0.,0.01740167,-0.06777823,0.,-0.04180324,-0.02071 685,-0.00118400,-0.00162448,0.00950872,0.,0.00151805,0.00731660,0.,0.0 2370035,-0.01739776,0.,0.00243213,0.07955880,-0.23534795,0.,0.00268831 ,-0.02058510,0.,-0.01496011,-0.00525980,0.,-0.00151805,-0.01666233,-0. 01107766,0.00118400,-0.01036379,0.,0.00898972,-0.01666233,0.01107766,0 .00118400,0.30488129,0.,-0.06631839,0.,0.,0.00963445,0.,0.,0.00489649, 0.,-0.03758804,-0.01666233,0.00162448,0.,0.00547677,0.,0.03758804,-0.0 1666233,-0.00162448,0.,0.07963533,0.01740167,0.,-0.06777823,-0.0418032 4,0.,-0.02071685,0.00151805,0.,0.00731660,-0.00162448,-0.00118400,0.00 950872,0.02370035,0.,-0.01739776,-0.00162448,0.00118400,0.00950872,0.0 0243213,0.,0.07955880\\0.,0.,-0.00001921,0.,0.,-0.00006105,0.00009765, 0.,-0.00001770,0.,0.00009765,-0.00001770,0.,0.,0.00015106,0.,-0.000097 65,-0.00001770,-0.00009765,0.,-0.00001770\\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 53.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:45:31 2019.