Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124991/Gau-4342.inp" -scrdir="/scratch/webmo-13362/124991/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4343. 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 31-May-2017 ****************************************** ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; -------- Fluorine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry F(2) Framework group OH[O(F)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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= 27 RedAO= T EigKep= 2.16D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=957500. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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. 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. SCF Done: E(UM062X) = -99.7260393251 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7518 S= 0.5009 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) (?B) Virtual (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (?A) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) (T2G) (A1G) Beta Orbitals: Occupied (A1G) (?A) (?B) (?B) Virtual (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (EG) (T2G) (T2G) (T2G) (EG) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -25.33992 -1.38098 -0.66441 -0.58418 -0.58418 Alpha virt. eigenvalues -- 0.15568 0.20684 0.21408 0.21408 1.24243 Alpha virt. eigenvalues -- 1.29031 1.29031 1.56409 1.96963 1.98489 Alpha virt. eigenvalues -- 1.98489 2.02609 2.02609 6.22317 6.30153 Alpha virt. eigenvalues -- 6.30153 8.88094 8.90812 8.90812 8.98404 Alpha virt. eigenvalues -- 8.98404 66.72546 Beta occ. eigenvalues -- -25.31730 -1.27505 -0.54423 -0.54423 Beta virt. eigenvalues -- -0.17617 0.14597 0.21537 0.21537 0.21741 Beta virt. eigenvalues -- 1.30028 1.30028 1.30756 1.59458 2.03359 Beta virt. eigenvalues -- 2.03360 2.03388 2.03388 2.05039 6.32709 Beta virt. eigenvalues -- 6.32709 6.36075 9.02694 9.02732 9.06999 Beta virt. eigenvalues -- 9.06999 9.09958 66.71502 Condensed to atoms (all electrons): 1 1 F 9.000000 Atomic-Atomic Spin Densities. 1 1 F 1.000000 Mulliken charges and spin densities: 1 2 1 F 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 1.000000 Electronic spatial extent (au): = 10.5074 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= -5.0223 YY= -4.0882 ZZ= -5.0223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3113 YY= 0.6227 ZZ= -0.3113 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= -3.2418 YYYY= -2.2037 ZZZZ= -3.2418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9076 XXZZ= -1.0806 YYZZ= -0.9076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.386938043076D+02 KE= 9.955670182414D+01 Symmetry AG KE= 8.274027025457D+01 Symmetry B1G KE= 7.624503704425D-36 Symmetry B2G KE=-1.935750105966D-52 Symmetry B3G KE= 7.624503704425D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.659705885287D+00 Symmetry B2U KE= 3.497019798991D+00 Symmetry B3U KE= 6.659705885287D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.13834 582.06302 207.69455 194.15532 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -3.081018 6.162035 -3.081018 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -3.0810 -1547.366 -552.139 -516.146 1.0000 0.0000 0.0000 1 F(19) Bbb -3.0810 -1547.366 -552.139 -516.146 0.0000 0.0000 1.0000 Bcc 6.1620 3094.732 1104.277 1032.291 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- RFO step: Lambda=-5.96046448D-09 EMin= 0.00000000D+00 Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry F(2) Framework group OH[O(F)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-3\FOpt\UM062X\6-311+G(2d,p)\F1(2)\ZDANOVSKAIA\31-Ma y-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Fluorine\ \0,2\F,0.,0.,0.\\Version=EM64L-G09RevD.01\HF=-99.7260393\S2=0.751785\S 2-1=0.\S2A=0.750002\RMSD=3.488e-09\RMSF=0.000e+00\Dipole=0.,0.,0.\Quad rupole=-0.2314716,0.4629433,-0.2314716,0.,0.,0.\PG=OH [O(F1)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:48:06 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=2,140=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-13362/124991/Gau-4343.chk" -------- Fluorine -------- Charge = 0 Multiplicity = 2 No Z-Matrix found in file; cartesian coordinates used. F 0.000000000000 0.000000000000 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry F(2) Framework group OH[O(F)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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= 27 RedAO= T EigKep= 2.16D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/124991/Gau-4343.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: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) (?B) Virtual (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (?A) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) (T2G) (A1G) Beta Orbitals: Occupied (A1G) (?A) (?B) (?B) Virtual (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (EG) (T2G) (T2G) (T2G) (EG) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7518 S= 0.5009 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=957500. 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. 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. SCF Done: E(UM062X) = -99.7260393251 A.U. after 1 cycles NFock= 1 Conv=0.45D-09 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7518 S= 0.5009 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 5 NBE= 4 NFC= 0 NFV= 0 NROrb= 27 NOA= 5 NOB= 4 NVA= 22 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 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=1 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=935205. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.37D-15 1.67D-08 XBig12= 8.10D-01 5.74D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.37D-15 1.67D-08 XBig12= 3.64D-02 1.19D-01. 3 vectors produced by pass 2 Test12= 3.37D-15 1.67D-08 XBig12= 1.30D-03 1.91D-02. 3 vectors produced by pass 3 Test12= 3.37D-15 1.67D-08 XBig12= 1.66D-05 1.83D-03. 3 vectors produced by pass 4 Test12= 3.37D-15 1.67D-08 XBig12= 8.76D-08 1.68D-04. 3 vectors produced by pass 5 Test12= 3.37D-15 1.67D-08 XBig12= 8.02D-11 4.39D-06. 3 vectors produced by pass 6 Test12= 3.37D-15 1.67D-08 XBig12= 2.11D-13 1.97D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 21 with 3 vectors. Isotropic polarizability for W= 0.000000 2.15 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: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) (?B) Virtual (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (?A) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) (T2G) (A1G) Beta Orbitals: Occupied (A1G) (?A) (?B) (?B) Virtual (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (EG) (T2G) (T2G) (T2G) (EG) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -25.33992 -1.38098 -0.66441 -0.58418 -0.58418 Alpha virt. eigenvalues -- 0.15568 0.20684 0.21408 0.21408 1.24243 Alpha virt. eigenvalues -- 1.29031 1.29031 1.56409 1.96963 1.98489 Alpha virt. eigenvalues -- 1.98489 2.02609 2.02609 6.22317 6.30153 Alpha virt. eigenvalues -- 6.30153 8.88094 8.90812 8.90812 8.98404 Alpha virt. eigenvalues -- 8.98404 66.72546 Beta occ. eigenvalues -- -25.31730 -1.27505 -0.54423 -0.54423 Beta virt. eigenvalues -- -0.17617 0.14597 0.21537 0.21537 0.21741 Beta virt. eigenvalues -- 1.30028 1.30028 1.30756 1.59458 2.03359 Beta virt. eigenvalues -- 2.03360 2.03388 2.03388 2.05039 6.32709 Beta virt. eigenvalues -- 6.32709 6.36075 9.02694 9.02732 9.06999 Beta virt. eigenvalues -- 9.06999 9.09958 66.71502 Condensed to atoms (all electrons): 1 1 F 9.000000 Atomic-Atomic Spin Densities. 1 1 F 1.000000 Mulliken charges and spin densities: 1 2 1 F 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 1.000000 APT charges: 1 1 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 10.5074 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= -5.0223 YY= -4.0882 ZZ= -5.0223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3113 YY= 0.6227 ZZ= -0.3113 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= -3.2418 YYYY= -2.2037 ZZZZ= -3.2418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9076 XXZZ= -1.0806 YYZZ= -0.9076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.386938043987D+02 KE= 9.955670187678D+01 Symmetry AG KE= 8.274027026784D+01 Symmetry B1G KE= 7.624503915113D-36 Symmetry B2G KE=-2.329473282018D-54 Symmetry B3G KE= 7.624503915114D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.659705864109D+00 Symmetry B2U KE= 3.497019880721D+00 Symmetry B3U KE= 6.659705864109D+00 Exact polarizability: 2.216 0.000 2.012 0.000 0.000 2.216 Approx polarizability: 2.012 0.000 2.007 0.000 0.000 2.012 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.13834 582.06302 207.69455 194.15533 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -3.081018 6.162035 -3.081018 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -3.0810 -1547.366 -552.139 -516.146 1.0000 0.0000 0.0000 1 F(19) Bbb -3.0810 -1547.366 -552.139 -516.146 0.0000 0.0000 1.0000 Bcc 6.1620 3094.732 1104.277 1032.291 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 -0.0022 -0.0022 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Molecular mass: 18.99840 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.014813 Sum of electronic and zero-point Energies= -99.726039 Sum of electronic and thermal Energies= -99.724623 Sum of electronic and thermal Enthalpies= -99.723679 Sum of electronic and thermal Free Energies= -99.740852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 36.145 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 34.767 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.650970D+07 6.813561 15.688804 Total V=0 0.650970D+07 6.813561 15.688804 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.325485D+07 6.512531 14.995656 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\UM062X\6-311+G(2d,p)\F1(2)\ZDANOVSKAIA\31-Ma y-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311 +G(2d,p) Freq\\Fluorine\\0,2\F,0.,0.,0.\\Version=EM64L-G09RevD.01\HF=- 99.7260393\S2=0.751785\S2-1=0.\S2A=0.750002\RMSD=4.453e-10\RMSF=0.000e +00\Thermal=0.0014163\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0. ,0.,0.\Polar=2.2163785,0.,2.0116229,0.,0.,2.2163785\PG=OH [O(F1)]\NIma g=0\\0.,0.,0.,0.,0.,0.\\0.,0.,0.\\\@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:48:09 2017.