Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110081/Gau-27154.inp" -scrdir="/scratch/webmo-13362/110081/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27155. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 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; ------- F6S opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 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 1.74 B2 1.74 B3 1.74 B4 1.74 B5 1.74 B6 1.74 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) 1.74 estimate D2E/DX2 ! ! R2 R(1,3) 1.74 estimate D2E/DX2 ! ! R3 R(1,4) 1.74 estimate D2E/DX2 ! ! R4 R(1,5) 1.74 estimate D2E/DX2 ! ! R5 R(1,6) 1.74 estimate D2E/DX2 ! ! R6 R(1,7) 1.74 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 1.740000 3 9 0 1.740000 0.000000 0.000000 4 9 0 0.000000 1.740000 0.000000 5 9 0 0.000000 0.000000 -1.740000 6 9 0 0.000000 -1.740000 0.000000 7 9 0 -1.740000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.740000 0.000000 3 F 1.740000 2.460732 0.000000 4 F 1.740000 2.460732 2.460732 0.000000 5 F 1.740000 3.480000 2.460732 2.460732 0.000000 6 F 1.740000 2.460732 2.460732 3.480000 2.460732 7 F 1.740000 2.460732 3.480000 2.460732 2.460732 6 7 6 F 0.000000 7 F 2.460732 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.740000 3 9 0 0.000000 1.740000 0.000000 4 9 0 -1.740000 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.740000 6 9 0 1.740000 0.000000 0.000000 7 9 0 0.000000 -1.740000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1965526 2.1965526 2.1965526 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 508.7423893763 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 3.03D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (T1U) (T1U) (T1U) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=20404005. 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) = -997.045484749 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (T1U) (T1U) (T1U) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.33879 -24.77414 -24.77414 -24.77414 -24.77414 Alpha occ. eigenvalues -- -24.77414 -24.77414 -8.33516 -6.30146 -6.30146 Alpha occ. eigenvalues -- -6.30146 -1.31037 -1.23541 -1.23541 -1.23541 Alpha occ. eigenvalues -- -1.20957 -1.20957 -0.84150 -0.63173 -0.63173 Alpha occ. eigenvalues -- -0.63173 -0.50980 -0.50980 -0.50980 -0.49923 Alpha occ. eigenvalues -- -0.49923 -0.45938 -0.45938 -0.45938 -0.45647 Alpha occ. eigenvalues -- -0.45647 -0.45647 -0.43222 -0.43222 -0.43222 Alpha virt. eigenvalues -- -0.21575 -0.03781 -0.03781 -0.03781 0.31180 Alpha virt. eigenvalues -- 0.33721 0.33721 0.33721 0.45596 0.45596 Alpha virt. eigenvalues -- 0.45596 0.71741 0.71741 1.01064 1.01064 Alpha virt. eigenvalues -- 1.07624 1.07624 1.07624 1.10283 1.10283 Alpha virt. eigenvalues -- 1.10283 1.13568 1.14749 1.14749 1.14749 Alpha virt. eigenvalues -- 1.33017 1.33017 1.33017 1.42584 1.42584 Alpha virt. eigenvalues -- 1.43022 1.43022 1.43022 1.70373 1.70373 Alpha virt. eigenvalues -- 1.70373 1.75224 1.79106 1.79106 1.79106 Alpha virt. eigenvalues -- 1.80368 1.80368 1.80550 1.80550 1.80550 Alpha virt. eigenvalues -- 1.82720 1.82720 1.85304 1.86300 1.86300 Alpha virt. eigenvalues -- 1.86300 1.86699 1.86699 1.86699 1.94592 Alpha virt. eigenvalues -- 1.94592 1.94592 2.02937 2.09733 2.09733 Alpha virt. eigenvalues -- 2.09733 2.36434 2.36434 2.36434 2.57235 Alpha virt. eigenvalues -- 2.65801 2.65801 3.74664 3.74664 4.08759 Alpha virt. eigenvalues -- 4.71828 4.71828 4.71828 6.29901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.046972 0.202568 0.202568 0.202568 0.202568 0.202568 2 F 0.202568 9.149522 -0.015631 -0.015631 0.000037 -0.015631 3 F 0.202568 -0.015631 9.149522 -0.015631 -0.015631 -0.015631 4 F 0.202568 -0.015631 -0.015631 9.149522 -0.015631 0.000037 5 F 0.202568 0.000037 -0.015631 -0.015631 9.149522 -0.015631 6 F 0.202568 -0.015631 -0.015631 0.000037 -0.015631 9.149522 7 F 0.202568 -0.015631 0.000037 -0.015631 -0.015631 -0.015631 7 1 S 0.202568 2 F -0.015631 3 F 0.000037 4 F -0.015631 5 F -0.015631 6 F -0.015631 7 F 9.149522 Mulliken charges: 1 1 S 1.737619 2 F -0.289603 3 F -0.289603 4 F -0.289603 5 F -0.289603 6 F -0.289603 7 F -0.289603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.737619 2 F -0.289603 3 F -0.289603 4 F -0.289603 5 F -0.289603 6 F -0.289603 7 F -0.289603 Electronic spatial extent (au): = 678.6550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5121 YY= -42.5121 ZZ= -42.5121 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3589 YYYY= -196.3589 ZZZZ= -196.3589 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.9244 XXZZ= -65.9244 YYZZ= -65.9244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.087423893763D+02 E-N=-3.386848066996D+03 KE= 9.901601064272D+02 Symmetry AG KE= 5.443775784704D+02 Symmetry B1G KE= 1.281232592651D+01 Symmetry B2G KE= 1.281232592651D+01 Symmetry B3G KE= 1.281232592651D+01 Symmetry AU KE= 1.500768594749D-33 Symmetry B1U KE= 1.357818500591D+02 Symmetry B2U KE= 1.357818500591D+02 Symmetry B3U KE= 1.357818500591D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.066993313 3 9 -0.066993313 0.000000000 0.000000000 4 9 0.000000000 -0.066993313 0.000000000 5 9 0.000000000 0.000000000 0.066993313 6 9 0.000000000 0.066993313 0.000000000 7 9 0.066993313 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066993313 RMS 0.035809432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066993313 RMS 0.029008955 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 --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.21677 0.31476 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda=-6.99892224D-02 EMin= 7.82512114D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.05303301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28812 -0.06699 0.00000 -0.12247 -0.12247 3.16565 R2 3.28812 -0.06699 0.00000 -0.12247 -0.12247 3.16565 R3 3.28812 -0.06699 0.00000 -0.12247 -0.12247 3.16565 R4 3.28812 -0.06699 0.00000 -0.12247 -0.12247 3.16565 R5 3.28812 -0.06699 0.00000 -0.12247 -0.12247 3.16565 R6 3.28812 -0.06699 0.00000 -0.12247 -0.12247 3.16565 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.066993 0.000450 NO RMS Force 0.029009 0.000300 NO Maximum Displacement 0.122474 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-3.506542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.675189 3 9 0 1.675189 0.000000 0.000000 4 9 0 0.000000 1.675189 0.000000 5 9 0 0.000000 0.000000 -1.675189 6 9 0 0.000000 -1.675189 0.000000 7 9 0 -1.675189 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.675189 0.000000 3 F 1.675189 2.369075 0.000000 4 F 1.675189 2.369075 2.369075 0.000000 5 F 1.675189 3.350379 2.369075 2.369075 0.000000 6 F 1.675189 2.369075 2.369075 3.350379 2.369075 7 F 1.675189 2.369075 3.350379 2.369075 2.369075 6 7 6 F 0.000000 7 F 2.369075 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.675189 3 9 0 0.000000 1.675189 0.000000 4 9 0 -1.675189 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.675189 6 9 0 1.675189 0.000000 0.000000 7 9 0 0.000000 -1.675189 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3698034 2.3698034 2.3698034 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 528.4249137301 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.85D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/110081/Gau-27155.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=20404005. 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) = -997.086756814 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.043515714 3 9 -0.043515714 0.000000000 0.000000000 4 9 0.000000000 -0.043515714 0.000000000 5 9 0.000000000 0.000000000 0.043515714 6 9 0.000000000 0.043515714 0.000000000 7 9 0.043515714 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043515714 RMS 0.023260128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043515714 RMS 0.018842857 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.13D-02 DEPred=-3.51D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.19169 0.21677 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda= 0.00000000D+00 EMin= 7.82512114D-02 Quartic linear search produced a step of 1.17859. Iteration 1 RMS(Cart)= 0.06250415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.78D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16565 -0.04352 -0.14435 0.00000 -0.14435 3.02130 R2 3.16565 -0.04352 -0.14435 0.00000 -0.14435 3.02130 R3 3.16565 -0.04352 -0.14435 0.00000 -0.14435 3.02130 R4 3.16565 -0.04352 -0.14435 0.00000 -0.14435 3.02130 R5 3.16565 -0.04352 -0.14435 0.00000 -0.14435 3.02130 R6 3.16565 -0.04352 -0.14435 0.00000 -0.14435 3.02130 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.043516 0.000450 NO RMS Force 0.018843 0.000300 NO Maximum Displacement 0.144347 0.001800 NO RMS Displacement 0.062504 0.001200 NO Predicted change in Energy=-2.570576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.598804 3 9 0 1.598804 0.000000 0.000000 4 9 0 0.000000 1.598804 0.000000 5 9 0 0.000000 0.000000 -1.598804 6 9 0 0.000000 -1.598804 0.000000 7 9 0 -1.598804 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.598804 0.000000 3 F 1.598804 2.261050 0.000000 4 F 1.598804 2.261050 2.261050 0.000000 5 F 1.598804 3.197608 2.261050 2.261050 0.000000 6 F 1.598804 2.261050 2.261050 3.197608 2.261050 7 F 1.598804 2.261050 3.197608 2.261050 2.261050 6 7 6 F 0.000000 7 F 2.261050 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.598804 3 9 0 0.000000 1.598804 0.000000 4 9 0 -1.598804 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.598804 6 9 0 1.598804 0.000000 0.000000 7 9 0 0.000000 -1.598804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6016544 2.6016544 2.6016544 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.6711925950 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.88D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/110081/Gau-27155.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=20404005. 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) = -997.106737384 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000920236 3 9 0.000920236 0.000000000 0.000000000 4 9 0.000000000 0.000920236 0.000000000 5 9 0.000000000 0.000000000 -0.000920236 6 9 0.000000000 -0.000920236 0.000000000 7 9 -0.000920236 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920236 RMS 0.000491887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920236 RMS 0.000398474 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.00D-02 DEPred=-2.57D-02 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 8.4853D-01 1.0607D+00 Trust test= 7.77D-01 RLast= 3.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.21677 0.30784 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda= 0.00000000D+00 EMin= 7.82512114D-02 Quartic linear search produced a step of -0.01664. Iteration 1 RMS(Cart)= 0.00104016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.81D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02130 0.00092 0.00240 0.00000 0.00240 3.02370 R2 3.02130 0.00092 0.00240 0.00000 0.00240 3.02370 R3 3.02130 0.00092 0.00240 0.00000 0.00240 3.02370 R4 3.02130 0.00092 0.00240 0.00000 0.00240 3.02370 R5 3.02130 0.00092 0.00240 0.00000 0.00240 3.02370 R6 3.02130 0.00092 0.00240 0.00000 0.00240 3.02370 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-7.934238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.600075 3 9 0 1.600075 0.000000 0.000000 4 9 0 0.000000 1.600075 0.000000 5 9 0 0.000000 0.000000 -1.600075 6 9 0 0.000000 -1.600075 0.000000 7 9 0 -1.600075 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600075 0.000000 3 F 1.600075 2.262848 0.000000 4 F 1.600075 2.262848 2.262848 0.000000 5 F 1.600075 3.200150 2.262848 2.262848 0.000000 6 F 1.600075 2.262848 2.262848 3.200150 2.262848 7 F 1.600075 2.262848 3.200150 2.262848 2.262848 6 7 6 F 0.000000 7 F 2.262848 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.600075 3 9 0 0.000000 1.600075 0.000000 4 9 0 -1.600075 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600075 6 9 0 1.600075 0.000000 0.000000 7 9 0 0.000000 -1.600075 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975224 2.5975224 2.5975224 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.2313359304 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.87D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/110081/Gau-27155.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=20404005. 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) = -997.106743975 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000004513 3 9 -0.000004513 0.000000000 0.000000000 4 9 0.000000000 -0.000004513 0.000000000 5 9 0.000000000 0.000000000 0.000004513 6 9 0.000000000 0.000004513 0.000000000 7 9 0.000004513 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004513 RMS 0.000002412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004513 RMS 0.000001954 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -6.59D-06 DEPred=-7.93D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-03 DXNew= 1.4270D+00 1.7652D-02 Trust test= 8.31D-01 RLast= 5.88D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.21677 0.31476 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.38497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99512 0.00488 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.39D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02370 0.00000 -0.00001 0.00000 -0.00001 3.02369 R2 3.02370 0.00000 -0.00001 0.00000 -0.00001 3.02369 R3 3.02370 0.00000 -0.00001 0.00000 -0.00001 3.02369 R4 3.02370 0.00000 -0.00001 0.00000 -0.00001 3.02369 R5 3.02370 0.00000 -0.00001 0.00000 -0.00001 3.02369 R6 3.02370 0.00000 -0.00001 0.00000 -0.00001 3.02369 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.586995D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6001 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6001 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6001 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6001 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6001 -DE/DX = 0.0 ! ! R6 R(1,7) 1.6001 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.600075 3 9 0 1.600075 0.000000 0.000000 4 9 0 0.000000 1.600075 0.000000 5 9 0 0.000000 0.000000 -1.600075 6 9 0 0.000000 -1.600075 0.000000 7 9 0 -1.600075 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600075 0.000000 3 F 1.600075 2.262848 0.000000 4 F 1.600075 2.262848 2.262848 0.000000 5 F 1.600075 3.200150 2.262848 2.262848 0.000000 6 F 1.600075 2.262848 2.262848 3.200150 2.262848 7 F 1.600075 2.262848 3.200150 2.262848 2.262848 6 7 6 F 0.000000 7 F 2.262848 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.600075 3 9 0 0.000000 1.600075 0.000000 4 9 0 -1.600075 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600075 6 9 0 1.600075 0.000000 0.000000 7 9 0 0.000000 -1.600075 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975224 2.5975224 2.5975224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34515 -24.76765 -24.76764 -24.76764 -24.76764 Alpha occ. eigenvalues -- -24.76764 -24.76764 -8.33809 -6.30503 -6.30503 Alpha occ. eigenvalues -- -6.30503 -1.39007 -1.27470 -1.27470 -1.27470 Alpha occ. eigenvalues -- -1.22855 -1.22855 -0.82141 -0.66198 -0.66198 Alpha occ. eigenvalues -- -0.66198 -0.54797 -0.54797 -0.54797 -0.52117 Alpha occ. eigenvalues -- -0.52117 -0.46872 -0.46872 -0.46872 -0.46453 Alpha occ. eigenvalues -- -0.46453 -0.46453 -0.42741 -0.42741 -0.42741 Alpha virt. eigenvalues -- -0.08864 0.09424 0.09424 0.09424 0.27833 Alpha virt. eigenvalues -- 0.32622 0.32622 0.32622 0.48235 0.48235 Alpha virt. eigenvalues -- 0.48235 0.87367 0.87367 1.05608 1.05608 Alpha virt. eigenvalues -- 1.05650 1.05650 1.05650 1.10759 1.10759 Alpha virt. eigenvalues -- 1.10759 1.12167 1.15045 1.15045 1.15045 Alpha virt. eigenvalues -- 1.36745 1.36745 1.36745 1.38144 1.38144 Alpha virt. eigenvalues -- 1.47443 1.47443 1.47443 1.64276 1.64276 Alpha virt. eigenvalues -- 1.64276 1.67858 1.78344 1.78344 1.78344 Alpha virt. eigenvalues -- 1.81323 1.81323 1.89962 1.89962 1.91646 Alpha virt. eigenvalues -- 1.95882 1.95882 1.95882 1.96520 1.96520 Alpha virt. eigenvalues -- 1.96520 2.01339 2.01339 2.01339 2.04304 Alpha virt. eigenvalues -- 2.04304 2.04304 2.05099 2.05099 2.05099 Alpha virt. eigenvalues -- 2.30122 2.46926 2.49480 2.49480 2.49480 Alpha virt. eigenvalues -- 3.00929 3.00929 3.93683 3.93683 4.26782 Alpha virt. eigenvalues -- 4.86542 4.86542 4.86542 6.02453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.761021 0.267412 0.267412 0.267412 0.267412 0.267412 2 F 0.267412 9.126363 -0.030299 -0.030299 -0.000163 -0.030299 3 F 0.267412 -0.030299 9.126363 -0.030299 -0.030299 -0.030299 4 F 0.267412 -0.030299 -0.030299 9.126363 -0.030299 -0.000163 5 F 0.267412 -0.000163 -0.030299 -0.030299 9.126363 -0.030299 6 F 0.267412 -0.030299 -0.030299 -0.000163 -0.030299 9.126363 7 F 0.267412 -0.030299 -0.000163 -0.030299 -0.030299 -0.030299 7 1 S 0.267412 2 F -0.030299 3 F -0.000163 4 F -0.030299 5 F -0.030299 6 F -0.030299 7 F 9.126363 Mulliken charges: 1 1 S 1.634506 2 F -0.272418 3 F -0.272418 4 F -0.272418 5 F -0.272418 6 F -0.272418 7 F -0.272418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.634506 2 F -0.272418 3 F -0.272418 4 F -0.272418 5 F -0.272418 6 F -0.272418 7 F -0.272418 Electronic spatial extent (au): = 587.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9336 YY= -41.9336 ZZ= -41.9336 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.5429 YYYY= -170.5429 ZZZZ= -170.5429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.7032 XXZZ= -56.7032 YYZZ= -56.7032 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.532313359304D+02 E-N=-3.475889159591D+03 KE= 9.912498711103D+02 Symmetry AG KE= 5.447151458479D+02 Symmetry B1G KE= 1.277022575917D+01 Symmetry B2G KE= 1.277022575917D+01 Symmetry B3G KE= 1.277022575917D+01 Symmetry AU KE= 3.941736321577D-33 Symmetry B1U KE= 1.360746826616D+02 Symmetry B2U KE= 1.360746826616D+02 Symmetry B3U KE= 1.360746826616D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,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=1.60007523 B2=1.60007523 B3=1.60007523 B4=1.60007523 B5=1.60007523 B6=1.60007523 A1=90. A2=90. A3=90. A4=90. A5=90. D1=-90. D2=180. D3=90. D4=180. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\F6S1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F6S opt\\0,1\S,0.,0., 0.\F,0.,0.,1.6000752308\F,1.6000752308,0.,0.\F,0.,1.6000752308,0.\F,0. ,0.,-1.6000752308\F,0.,-1.6000752308,0.\F,-1.6000752308,0.,0.\\Version =EM64L-G09RevD.01\State=1-A1G\HF=-997.106744\RMSD=8.710e-09\RMSF=2.412 e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(S1),3C4(F1. F1)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 1 minutes 35.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:19:24 2017. 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-13362/110081/Gau-27155.chk" ------- F6S opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. F,0,0.,0.,1.6000752308 F,0,1.6000752308,0.,0. F,0,0.,1.6000752308,0. F,0,0.,0.,-1.6000752308 F,0,0.,-1.6000752308,0. F,0,-1.6000752308,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6001 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6001 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6001 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6001 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6001 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.6001 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.600075 3 9 0 1.600075 0.000000 0.000000 4 9 0 0.000000 1.600075 0.000000 5 9 0 0.000000 0.000000 -1.600075 6 9 0 0.000000 -1.600075 0.000000 7 9 0 -1.600075 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600075 0.000000 3 F 1.600075 2.262848 0.000000 4 F 1.600075 2.262848 2.262848 0.000000 5 F 1.600075 3.200150 2.262848 2.262848 0.000000 6 F 1.600075 2.262848 2.262848 3.200150 2.262848 7 F 1.600075 2.262848 3.200150 2.262848 2.262848 6 7 6 F 0.000000 7 F 2.262848 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.600075 3 9 0 0.000000 1.600075 0.000000 4 9 0 -1.600075 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600075 6 9 0 1.600075 0.000000 0.000000 7 9 0 0.000000 -1.600075 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975224 2.5975224 2.5975224 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.2313359304 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.87D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/110081/Gau-27155.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=20404005. 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) = -997.106743975 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=20350605. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.88D-14 1.11D-08 XBig12= 1.19D+01 1.84D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.88D-14 1.11D-08 XBig12= 2.27D+00 4.28D-01. 9 vectors produced by pass 2 Test12= 2.88D-14 1.11D-08 XBig12= 8.42D-02 1.01D-01. 9 vectors produced by pass 3 Test12= 2.88D-14 1.11D-08 XBig12= 3.07D-03 2.12D-02. 9 vectors produced by pass 4 Test12= 2.88D-14 1.11D-08 XBig12= 3.44D-05 2.32D-03. 9 vectors produced by pass 5 Test12= 2.88D-14 1.11D-08 XBig12= 4.89D-06 5.07D-04. 9 vectors produced by pass 6 Test12= 2.88D-14 1.11D-08 XBig12= 1.05D-07 1.08D-04. 2 vectors produced by pass 7 Test12= 2.88D-14 1.11D-08 XBig12= 6.52D-10 6.98D-06. 1 vectors produced by pass 8 Test12= 2.88D-14 1.11D-08 XBig12= 5.76D-12 8.31D-07. 1 vectors produced by pass 9 Test12= 2.88D-14 1.11D-08 XBig12= 1.88D-13 1.84D-07. 1 vectors produced by pass 10 Test12= 2.88D-14 1.11D-08 XBig12= 1.38D-13 1.62D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 68 with 9 vectors. Isotropic polarizability for W= 0.000000 24.12 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 (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34515 -24.76765 -24.76764 -24.76764 -24.76764 Alpha occ. eigenvalues -- -24.76764 -24.76764 -8.33809 -6.30503 -6.30503 Alpha occ. eigenvalues -- -6.30503 -1.39007 -1.27470 -1.27470 -1.27470 Alpha occ. eigenvalues -- -1.22855 -1.22855 -0.82141 -0.66198 -0.66198 Alpha occ. eigenvalues -- -0.66198 -0.54797 -0.54797 -0.54797 -0.52117 Alpha occ. eigenvalues -- -0.52117 -0.46872 -0.46872 -0.46872 -0.46453 Alpha occ. eigenvalues -- -0.46453 -0.46453 -0.42741 -0.42741 -0.42741 Alpha virt. eigenvalues -- -0.08864 0.09424 0.09424 0.09424 0.27833 Alpha virt. eigenvalues -- 0.32622 0.32622 0.32622 0.48235 0.48235 Alpha virt. eigenvalues -- 0.48235 0.87367 0.87367 1.05608 1.05608 Alpha virt. eigenvalues -- 1.05650 1.05650 1.05650 1.10759 1.10759 Alpha virt. eigenvalues -- 1.10759 1.12167 1.15045 1.15045 1.15045 Alpha virt. eigenvalues -- 1.36745 1.36745 1.36745 1.38144 1.38144 Alpha virt. eigenvalues -- 1.47443 1.47443 1.47443 1.64276 1.64276 Alpha virt. eigenvalues -- 1.64276 1.67858 1.78344 1.78344 1.78344 Alpha virt. eigenvalues -- 1.81323 1.81323 1.89962 1.89962 1.91646 Alpha virt. eigenvalues -- 1.95882 1.95882 1.95882 1.96520 1.96520 Alpha virt. eigenvalues -- 1.96520 2.01339 2.01339 2.01339 2.04304 Alpha virt. eigenvalues -- 2.04304 2.04304 2.05099 2.05099 2.05099 Alpha virt. eigenvalues -- 2.30122 2.46926 2.49480 2.49480 2.49480 Alpha virt. eigenvalues -- 3.00929 3.00929 3.93683 3.93683 4.26782 Alpha virt. eigenvalues -- 4.86542 4.86542 4.86542 6.02453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.761021 0.267412 0.267412 0.267412 0.267412 0.267412 2 F 0.267412 9.126363 -0.030299 -0.030299 -0.000163 -0.030299 3 F 0.267412 -0.030299 9.126363 -0.030299 -0.030299 -0.030299 4 F 0.267412 -0.030299 -0.030299 9.126363 -0.030299 -0.000163 5 F 0.267412 -0.000163 -0.030299 -0.030299 9.126363 -0.030299 6 F 0.267412 -0.030299 -0.030299 -0.000163 -0.030299 9.126363 7 F 0.267412 -0.030299 -0.000163 -0.030299 -0.030299 -0.030299 7 1 S 0.267412 2 F -0.030299 3 F -0.000163 4 F -0.030299 5 F -0.030299 6 F -0.030299 7 F 9.126363 Mulliken charges: 1 1 S 1.634506 2 F -0.272418 3 F -0.272418 4 F -0.272418 5 F -0.272418 6 F -0.272418 7 F -0.272418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.634506 2 F -0.272418 3 F -0.272418 4 F -0.272418 5 F -0.272418 6 F -0.272418 7 F -0.272418 APT charges: 1 1 S 3.107211 2 F -0.517869 3 F -0.517869 4 F -0.517869 5 F -0.517869 6 F -0.517869 7 F -0.517869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.107211 2 F -0.517869 3 F -0.517869 4 F -0.517869 5 F -0.517869 6 F -0.517869 7 F -0.517869 Electronic spatial extent (au): = 587.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9336 YY= -41.9336 ZZ= -41.9336 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.5429 YYYY= -170.5429 ZZZZ= -170.5429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.7032 XXZZ= -56.7032 YYZZ= -56.7032 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.532313359304D+02 E-N=-3.475889160116D+03 KE= 9.912498709113D+02 Symmetry AG KE= 5.447151458452D+02 Symmetry B1G KE= 1.277022572105D+01 Symmetry B2G KE= 1.277022572105D+01 Symmetry B3G KE= 1.277022572105D+01 Symmetry AU KE= 3.953335873812D-33 Symmetry B1U KE= 1.360746826343D+02 Symmetry B2U KE= 1.360746826343D+02 Symmetry B3U KE= 1.360746826343D+02 Exact polarizability: 24.121 0.000 24.121 0.000 0.000 24.121 Approx polarizability: 35.000 0.000 35.000 0.000 0.000 35.000 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 --- -21.8368 -21.8368 -21.8368 -0.0029 -0.0021 -0.0017 Low frequencies --- 315.2445 315.2445 315.2445 Diagonal vibrational polarizability: 12.7481338 12.7481338 12.7481338 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 T2U T2U T2U Frequencies -- 315.2445 315.2445 315.2445 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 1.1124 1.1124 1.1124 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.29 0.00 0.00 0.40 0.00 0.00 0.00 0.50 0.00 3 9 0.29 0.00 0.40 -0.40 0.00 0.29 0.00 0.00 0.00 4 9 0.00 0.00 -0.40 0.00 0.00 -0.29 0.00 -0.50 0.00 5 9 -0.29 0.00 0.00 0.40 0.00 0.00 0.00 0.50 0.00 6 9 0.00 0.00 -0.40 0.00 0.00 -0.29 0.00 -0.50 0.00 7 9 0.29 0.00 0.40 -0.40 0.00 0.29 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 473.4475 473.4475 473.4475 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 2.5091 2.5091 2.5091 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.49 0.00 0.00 -0.07 0.00 0.50 0.00 0.00 3 9 0.07 0.00 0.49 0.49 0.00 -0.07 0.00 0.00 0.00 4 9 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.00 -0.50 5 9 0.00 -0.49 0.00 0.00 0.07 0.00 -0.50 0.00 0.00 6 9 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.00 0.50 7 9 -0.07 0.00 -0.49 -0.49 0.00 0.07 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 557.4425 557.4425 557.4425 Red. masses -- 20.1650 20.1650 20.1650 Frc consts -- 3.6919 3.6919 3.6919 IR Inten -- 25.3202 25.3202 25.3202 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 0.00 0.26 0.02 0.30 0.01 -0.26 0.02 -0.15 2 9 0.18 0.00 0.39 -0.02 -0.35 0.01 0.30 -0.02 -0.23 3 9 0.18 0.00 -0.31 -0.02 0.45 -0.01 0.30 0.03 0.18 4 9 -0.23 0.00 -0.31 0.02 -0.35 -0.01 -0.39 -0.02 0.18 5 9 0.18 0.00 0.39 -0.02 -0.35 0.01 0.30 -0.02 -0.23 6 9 -0.23 0.00 -0.31 0.02 -0.35 -0.01 -0.39 -0.02 0.18 7 9 0.18 0.00 -0.31 -0.02 0.45 -0.01 0.30 0.03 0.18 10 11 12 EG EG A1G Frequencies -- 647.6363 647.6363 730.2911 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 4.6949 4.6949 5.9698 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.41 0.00 0.00 0.41 0.00 0.00 -0.41 3 9 0.00 0.56 0.00 0.00 0.15 0.00 0.00 -0.41 0.00 4 9 0.15 0.00 0.00 0.56 0.00 0.00 0.41 0.00 0.00 5 9 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 0.41 6 9 -0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 0.00 7 9 0.00 -0.56 0.00 0.00 -0.15 0.00 0.00 0.41 0.00 13 14 15 T1U T1U T1U Frequencies -- 964.2316 964.2316 964.2316 Red. masses -- 25.6404 25.6404 25.6404 Frc consts -- 14.0455 14.0455 14.0455 IR Inten -- 364.6711 364.6711 364.6711 Atom AN X Y Z X Y Z X Y Z 1 16 0.71 0.04 -0.08 -0.04 0.71 0.01 0.08 0.00 0.71 2 9 -0.06 0.00 0.05 0.00 -0.06 0.00 -0.01 0.00 -0.48 3 9 -0.06 -0.03 0.01 0.00 -0.49 0.00 -0.01 0.00 -0.06 4 9 -0.48 0.00 0.01 0.03 -0.06 0.00 -0.05 0.00 -0.06 5 9 -0.06 0.00 0.05 0.00 -0.06 0.00 -0.01 0.00 -0.48 6 9 -0.48 0.00 0.01 0.03 -0.06 0.00 -0.05 0.00 -0.06 7 9 -0.06 -0.03 0.01 0.00 -0.49 0.00 -0.01 0.00 -0.06 ------------------- - 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 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Molecular mass: 145.96249 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 694.79332 694.79332 694.79332 X 0.89084 0.00000 -0.45432 Y 0.45432 0.00000 0.89084 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12466 0.12466 0.12466 Rotational constants (GHZ): 2.59752 2.59752 2.59752 Zero-point vibrational energy 53572.7 (Joules/Mol) 12.80419 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 453.57 453.57 453.57 681.18 681.18 (Kelvin) 681.18 802.03 802.03 802.03 931.80 931.80 1050.72 1387.31 1387.31 1387.31 Zero-point correction= 0.020405 (Hartree/Particle) Thermal correction to Energy= 0.026229 Thermal correction to Enthalpy= 0.027173 Thermal correction to Gibbs Free Energy= -0.006541 Sum of electronic and zero-point Energies= -997.086339 Sum of electronic and thermal Energies= -997.080515 Sum of electronic and thermal Enthalpies= -997.079571 Sum of electronic and thermal Free Energies= -997.113285 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.459 22.084 70.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 20.993 Vibrational 14.682 16.123 9.120 Vibration 1 0.703 1.645 1.335 Vibration 2 0.703 1.645 1.335 Vibration 3 0.703 1.645 1.335 Vibration 4 0.830 1.309 0.728 Vibration 5 0.830 1.309 0.728 Vibration 6 0.830 1.309 0.728 Vibration 7 0.913 1.123 0.529 Vibration 8 0.913 1.123 0.529 Vibration 9 0.913 1.123 0.529 Q Log10(Q) Ln(Q) Total Bot 0.102040D+04 3.008772 6.927954 Total V=0 0.247912D+13 12.394298 28.538926 Vib (Bot) 0.170426D-08 -8.768464 -20.190134 Vib (Bot) 1 0.597992D+00 -0.223304 -0.514177 Vib (Bot) 2 0.597992D+00 -0.223304 -0.514177 Vib (Bot) 3 0.597992D+00 -0.223304 -0.514177 Vib (Bot) 4 0.355232D+00 -0.449488 -1.034985 Vib (Bot) 5 0.355232D+00 -0.449488 -1.034985 Vib (Bot) 6 0.355232D+00 -0.449488 -1.034985 Vib (Bot) 7 0.279507D+00 -0.553607 -1.274726 Vib (Bot) 8 0.279507D+00 -0.553607 -1.274726 Vib (Bot) 9 0.279507D+00 -0.553607 -1.274726 Vib (V=0) 0.414059D+01 0.617062 1.420839 Vib (V=0) 1 0.127948D+01 0.107035 0.246457 Vib (V=0) 2 0.127948D+01 0.107035 0.246457 Vib (V=0) 3 0.127948D+01 0.107035 0.246457 Vib (V=0) 4 0.111334D+01 0.046629 0.107367 Vib (V=0) 5 0.111334D+01 0.046629 0.107367 Vib (V=0) 6 0.111334D+01 0.046629 0.107367 Vib (V=0) 7 0.107282D+01 0.030527 0.070292 Vib (V=0) 8 0.107282D+01 0.030527 0.070292 Vib (V=0) 9 0.107282D+01 0.030527 0.070292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693134D+08 7.840817 18.054149 Rotational 0.863811D+04 3.936419 9.063939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000004490 3 9 -0.000004490 0.000000000 0.000000000 4 9 0.000000000 -0.000004490 0.000000000 5 9 0.000000000 0.000000000 0.000004490 6 9 0.000000000 0.000004490 0.000000000 7 9 0.000004490 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004490 RMS 0.000002400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004490 RMS 0.000001944 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 --- 0.10407 0.11715 0.12590 0.14152 0.15801 Eigenvalues --- 0.18418 0.18686 0.26423 0.30156 0.30156 Eigenvalues --- 0.30849 0.36416 0.36418 0.36718 0.38344 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.58D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02370 0.00000 0.00000 -0.00001 -0.00001 3.02369 R2 3.02370 0.00000 0.00000 -0.00001 -0.00001 3.02369 R3 3.02370 0.00000 0.00000 -0.00001 -0.00001 3.02369 R4 3.02370 0.00000 0.00000 -0.00001 -0.00001 3.02369 R5 3.02370 0.00000 0.00000 -0.00001 -0.00001 3.02369 R6 3.02370 0.00000 0.00000 -0.00001 -0.00001 3.02369 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.576993D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6001 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6001 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6001 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6001 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6001 -DE/DX = 0.0 ! ! R6 R(1,7) 1.6001 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\F6S1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F6S opt\\0,1\S,0.,0.,0.\F,0.,0.,1.6000752308\F,1.6000752308,0.,0.\F ,0.,1.6000752308,0.\F,0.,0.,-1.6000752308\F,0.,-1.6000752308,0.\F,-1.6 000752308,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-997.106744\R MSD=9.511e-10\RMSF=2.400e-06\ZeroPoint=0.0204048\Thermal=0.0262291\Dip ole=0.,0.,0.\DipoleDeriv=3.107211,0.,0.,0.,3.107211,0.,0.,0.,3.107211, -0.3723924,0.,0.,0.,-0.3723924,0.,0.,0.,-0.8088206,-0.8088206,0.,0.,0. ,-0.3723924,0.,0.,0.,-0.3723924,-0.3723924,0.,0.,0.,-0.8088206,0.,0.,0 .,-0.3723924,-0.3723924,0.,0.,0.,-0.3723924,0.,0.,0.,-0.8088206,-0.372 3924,0.,0.,0.,-0.8088206,0.,0.,0.,-0.3723924,-0.8088206,0.,0.,0.,-0.37 23924,0.,0.,0.,-0.3723924\Polar=24.1206474,0.,24.1206474,0.,0.,24.1206 474\PG=OH [O(S1),3C4(F1.F1)]\NImag=0\\0.77173943,0.,0.77173943,0.,0.,0 .77173943,-0.07172697,0.,0.,0.08592662,0.,-0.07172697,0.,0.,0.08592662 ,0.,0.,-0.24241577,0.,0.,0.32534836,-0.24241577,0.,0.,-0.01985700,0.,0 .01364746,0.32534836,0.,-0.07172697,0.,0.,0.00999768,0.,0.,0.08592662, 0.,0.,-0.07172697,0.04037524,0.,-0.01985700,0.,0.,0.08592662,-0.071726 97,0.,0.,0.00999768,0.,0.,-0.01985700,0.04037524,0.,0.08592662,0.,-0.2 4241577,0.,0.,-0.01985700,0.01364746,0.01364746,-0.01985700,0.,0.,0.32 534836,0.,0.,-0.07172697,0.,0.04037524,-0.01985700,0.,0.,0.00999768,0. ,0.,0.08592662,-0.07172697,0.,0.,0.00551898,0.,0.,-0.01985700,0.,-0.04 037524,0.00999768,0.,0.,0.08592662,0.,-0.07172697,0.,0.,0.00551898,0., 0.,0.00999768,0.,0.,-0.01985700,-0.04037524,0.,0.08592662,0.,0.,-0.242 41577,0.,0.,-0.00350459,-0.01364746,0.,-0.01985700,0.,-0.01364746,-0.0 1985700,0.,0.,0.32534836,-0.07172697,0.,0.,0.00999768,0.,0.,-0.0198570 0,-0.04037524,0.,0.00551898,0.,0.,0.00999768,0.,0.,0.08592662,0.,-0.24 241577,0.,0.,-0.01985700,-0.01364746,-0.01364746,-0.01985700,0.,0.,-0. 00350459,0.,0.,-0.01985700,0.01364746,0.,0.32534836,0.,0.,-0.07172697, 0.,-0.04037524,-0.01985700,0.,0.,0.00999768,0.,0.,0.00551898,0.,0.0403 7524,-0.01985700,0.,0.,0.08592662,-0.24241577,0.,0.,-0.01985700,0.,-0. 01364746,-0.00350459,0.,0.,-0.01985700,-0.01364746,0.,-0.01985700,0.,0 .01364746,-0.01985700,0.01364746,0.,0.32534836,0.,-0.07172697,0.,0.,0. 00999768,0.,0.,0.00551898,0.,-0.04037524,-0.01985700,0.,0.,0.00999768, 0.,0.04037524,-0.01985700,0.,0.,0.08592662,0.,0.,-0.07172697,-0.040375 24,0.,-0.01985700,0.,0.,0.00551898,0.,0.,0.00999768,0.04037524,0.,-0.0 1985700,0.,0.,0.00999768,0.,0.,0.08592662\\0.,0.,0.,0.,0.,0.00000449,0 .00000449,0.,0.,0.,0.00000449,0.,0.,0.,-0.00000449,0.,-0.00000449,0.,- 0.00000449,0.,0.\\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 59.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:19:30 2017.