Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33219/Gau-1478842.inp" -scrdir="/scratch/webmo-1704971/33219/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1478843. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Mar-2023 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; -- HF -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 B1 Variables: B1 1.04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.04 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.040000 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.936000 2 9 0 0.000000 0.000000 0.104000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 488.2176731 488.2176731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.5794181714 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 33 RedAO= T EigKep= 1.10D-02 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1024402. 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) = -100.472052969 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.68178 -1.17791 -0.53404 -0.41371 -0.41371 Alpha virt. eigenvalues -- -0.02841 0.18309 0.19516 0.19516 0.29408 Alpha virt. eigenvalues -- 0.31802 1.18986 1.18986 1.26706 1.33411 Alpha virt. eigenvalues -- 1.33411 1.67771 1.74555 2.00037 2.00037 Alpha virt. eigenvalues -- 2.29291 2.33424 2.33424 3.28957 6.23849 Alpha virt. eigenvalues -- 6.23849 6.45789 9.03147 9.03147 9.12961 Alpha virt. eigenvalues -- 9.12961 9.54219 66.70695 Condensed to atoms (all electrons): 1 2 1 H 0.408971 0.236542 2 F 0.236542 9.117946 Mulliken charges: 1 1 H 0.354488 2 F -0.354488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 Electronic spatial extent (au): = 14.9478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1314 Tot= 2.1314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0095 YY= -6.0095 ZZ= -3.4107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8662 YY= -0.8662 ZZ= 1.7325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4299 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1686 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1686 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.3816 YYYY= -4.3816 ZZZZ= -3.7683 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4605 XXZZ= -1.7500 YYZZ= -1.7500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.579418171423D+00 E-N=-2.494530064871D+02 KE= 1.000384676743D+02 Symmetry A1 KE= 8.733810571670D+01 Symmetry A2 KE= 3.849488055053D-53 Symmetry B1 KE= 6.350180978788D+00 Symmetry B2 KE= 6.350180978788D+00 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 1 -0.000000000 -0.000000000 0.088457937 2 9 -0.000000000 -0.000000000 -0.088457937 ------------------------------------------------------------------- Cartesian Forces: Max 0.088457937 RMS 0.051071214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088457937 RMS 0.088457937 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.41294 ITU= 0 Eigenvalues --- 0.41294 RFO step: Lambda=-1.81509921D-02 EMin= 4.12944267D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00519348 Iteration 2 RMS(Cart)= 0.00367235 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96532 -0.08846 0.00000 -0.20519 -0.20519 1.76012 Item Value Threshold Converged? Maximum Force 0.088458 0.000450 NO RMS Force 0.088458 0.000300 NO Maximum Displacement 0.102597 0.001800 NO RMS Displacement 0.145094 0.001200 NO Predicted change in Energy=-9.457614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.054292 2 9 0 0.000000 0.000000 0.985708 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.838275 2 9 0 0.000000 0.000000 0.093142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 608.6848896 608.6848896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1132828272 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 33 RedAO= T EigKep= 7.28D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33219/Gau-1478843.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1024402. 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) = -100.483098053 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0028 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 1 -0.000000000 -0.000000000 0.008078991 2 9 -0.000000000 -0.000000000 -0.008078991 ------------------------------------------------------------------- Cartesian Forces: Max 0.008078991 RMS 0.004664408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008078991 RMS 0.008078991 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-9.46D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1558D-01 Trust test= 1.17D+00 RLast= 2.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.39172 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.39172 RFO step: Lambda= 0.00000000D+00 EMin= 3.91722706D-01 Quartic linear search produced a step of 0.06798. Iteration 1 RMS(Cart)= 0.00986363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76012 -0.00808 -0.01395 -0.00000 -0.01395 1.74617 Item Value Threshold Converged? Maximum Force 0.008079 0.000450 NO RMS Force 0.008079 0.000300 NO Maximum Displacement 0.006975 0.001800 NO RMS Displacement 0.009864 0.001200 NO Predicted change in Energy=-7.458494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.057983 2 9 0 0.000000 0.000000 0.982017 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.831631 2 9 0 0.000000 0.000000 0.092403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 618.4486803 618.4486803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1541302385 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 33 RedAO= T EigKep= 7.07D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33219/Gau-1478843.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1024402. 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) = -100.483153793 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0026 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 1 -0.000000000 -0.000000000 -0.000161111 2 9 -0.000000000 -0.000000000 0.000161111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161111 RMS 0.000093017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161111 RMS 0.000161111 Search for a local minimum. Step number 3 out of a maximum of 20 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= -5.57D-05 DEPred=-7.46D-05 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 8.4853D-01 4.1848D-02 Trust test= 7.47D-01 RLast= 1.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.59072 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.59072 RFO step: Lambda= 0.00000000D+00 EMin= 5.90718733D-01 Quartic linear search produced a step of -0.01905. Iteration 1 RMS(Cart)= 0.00018787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.74617 0.00016 0.00027 0.00000 0.00027 1.74644 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.195572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.924 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.057983 2 9 0 0.000000 0.000000 0.982017 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.831631 2 9 0 0.000000 0.000000 0.092403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 618.4486803 618.4486803 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.68054 -1.20967 -0.56023 -0.42344 -0.42344 Alpha virt. eigenvalues -- 0.00217 0.18518 0.19407 0.19407 0.29694 Alpha virt. eigenvalues -- 0.37867 1.21267 1.21267 1.24507 1.33650 Alpha virt. eigenvalues -- 1.33650 1.66953 1.79026 1.99019 1.99019 Alpha virt. eigenvalues -- 2.33056 2.43552 2.43552 3.49105 6.23058 Alpha virt. eigenvalues -- 6.23058 6.69599 9.02525 9.02525 9.15879 Alpha virt. eigenvalues -- 9.15879 9.54000 66.71034 Condensed to atoms (all electrons): 1 2 1 H 0.414605 0.261058 2 F 0.261058 9.063279 Mulliken charges: 1 1 H 0.324337 2 F -0.324337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 Electronic spatial extent (au): = 14.2934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9394 Tot= 1.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8927 YY= -5.8927 ZZ= -3.7487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= -0.7147 ZZ= 1.4293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9232 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2068 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.2192 YYYY= -4.2192 ZZZZ= -3.7207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4064 XXZZ= -1.5744 YYZZ= -1.5744 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.154130238525D+00 E-N=-2.506269283681D+02 KE= 1.002209103789D+02 Symmetry A1 KE= 8.753152016418D+01 Symmetry A2 KE= 3.687440008120D-52 Symmetry B1 KE= 6.344695107355D+00 Symmetry B2 KE= 6.344695107355D+00 B after Tr= 0.000000 0.000000 0.087657 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H F,1,B1 Variables: B1=0.92403464 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\F1H1\BESSELMAN\18-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\HF\\0,1\H,0. ,0.,0.0579826782\F,0.,0.,0.9820173218\\Version=ES64L-G16RevC.01\State= 1-SG\HF=-100.4831538\RMSD=9.105e-09\RMSF=9.302e-05\Dipole=0.,0.,-0.763 0315\Quadrupole=-0.5313329,-0.5313329,1.0626659,0.,0.,0.\PG=C*V [C*(H1 F1)]\\@ The archive entry for this job was punched. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 10:39:06 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/33219/Gau-1478843.chk" -- HF -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,0.0579826782 F,0,0.,0.,0.9820173218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.924 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 1 0 0.000000 0.000000 0.057983 2 9 0 0.000000 0.000000 0.982017 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.831631 2 9 0 0.000000 0.000000 0.092403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 618.4486803 618.4486803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1541302385 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 33 RedAO= T EigKep= 7.07D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33219/Gau-1478843.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1024402. 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) = -100.483153793 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0026 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 33 NBasis= 33 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 33 NOA= 5 NOB= 5 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=1023019. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.56D-15 1.11D-08 XBig12= 2.13D+00 1.23D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.56D-15 1.11D-08 XBig12= 3.66D-01 2.64D-01. 6 vectors produced by pass 2 Test12= 1.56D-15 1.11D-08 XBig12= 3.08D-03 2.11D-02. 6 vectors produced by pass 3 Test12= 1.56D-15 1.11D-08 XBig12= 3.87D-06 1.02D-03. 6 vectors produced by pass 4 Test12= 1.56D-15 1.11D-08 XBig12= 1.05D-08 4.06D-05. 4 vectors produced by pass 5 Test12= 1.56D-15 1.11D-08 XBig12= 2.61D-11 2.51D-06. 1 vectors produced by pass 6 Test12= 1.56D-15 1.11D-08 XBig12= 1.08D-14 5.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 3.89 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.68054 -1.20967 -0.56023 -0.42344 -0.42344 Alpha virt. eigenvalues -- 0.00217 0.18518 0.19407 0.19407 0.29694 Alpha virt. eigenvalues -- 0.37867 1.21267 1.21267 1.24507 1.33650 Alpha virt. eigenvalues -- 1.33650 1.66953 1.79026 1.99019 1.99019 Alpha virt. eigenvalues -- 2.33056 2.43552 2.43552 3.49105 6.23058 Alpha virt. eigenvalues -- 6.23058 6.69599 9.02525 9.02525 9.15879 Alpha virt. eigenvalues -- 9.15879 9.54000 66.71034 Condensed to atoms (all electrons): 1 2 1 H 0.414605 0.261058 2 F 0.261058 9.063279 Mulliken charges: 1 1 H 0.324337 2 F -0.324337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.000000 APT charges: 1 1 H 0.406866 2 F -0.406866 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 F -0.000000 Electronic spatial extent (au): = 14.2934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9394 Tot= 1.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8927 YY= -5.8927 ZZ= -3.7487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= -0.7147 ZZ= 1.4293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9232 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2068 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.2192 YYYY= -4.2192 ZZZZ= -3.7207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4064 XXZZ= -1.5744 YYZZ= -1.5744 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.154130238525D+00 E-N=-2.506269264042D+02 KE= 1.002209093906D+02 Symmetry A1 KE= 8.753151980872D+01 Symmetry A2 KE= 3.492633540078D-52 Symmetry B1 KE= 6.344694790957D+00 Symmetry B2 KE= 6.344694790957D+00 Exact polarizability: 3.222 -0.000 3.222 -0.000 0.000 5.231 Approx polarizability: 3.374 -0.000 3.374 -0.000 -0.000 6.461 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 --- -49.9810 -49.9810 -0.0021 -0.0005 -0.0005 4093.0307 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1966254 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 SG Frequencies -- 4093.0307 Red. masses -- 1.0583 Frc consts -- 10.4461 IR Inten -- 122.4042 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 9 0.00 0.00 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 20.00623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 2.918175 2.918175 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 29.68086 Rotational constant (GHZ): 618.448680 Zero-point vibrational energy 24481.8 (Joules/Mol) 5.85128 (Kcal/Mol) Vibrational temperatures: 5888.96 (Kelvin) Zero-point correction= 0.009325 (Hartree/Particle) Thermal correction to Energy= 0.011685 Thermal correction to Enthalpy= 0.012629 Thermal correction to Gibbs Free Energy= -0.007086 Sum of electronic and zero-point Energies= -100.473829 Sum of electronic and thermal Energies= -100.471469 Sum of electronic and thermal Enthalpies= -100.470525 Sum of electronic and thermal Free Energies= -100.490239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.332 4.968 41.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.922 Rotational 0.592 1.987 6.572 Vibrational 5.851 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.181611D+04 3.259141 7.504450 Total V=0 0.353313D+08 7.548160 17.380281 Vib (Bot) 0.514021D-04 -4.289019 -9.875831 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.351724D+07 6.546202 15.073186 Rotational 0.100452D+02 1.001958 2.307094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 -0.000161119 2 9 -0.000000000 -0.000000000 0.000161119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161119 RMS 0.000093022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161119 RMS 0.000161119 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: R1 R1 0.60676 ITU= 0 Eigenvalues --- 0.60676 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.74617 0.00016 0.00000 0.00027 0.00027 1.74644 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.139163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.924 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.763031D+00 0.193943D+01 0.646925D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.763031D+00 -0.193943D+01 -0.646925D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.389176D+01 0.576700D+00 0.641665D+00 aniso 0.200859D+01 0.297643D+00 0.331172D+00 xx 0.322223D+01 0.477486D+00 0.531274D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.322223D+01 0.477486D+00 0.531274D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.523083D+01 0.775129D+00 0.862447D+00 ---------------------------------------------------------------------- Dipole orientation: 1 0.00000000 0.00000000 -0.10957138 9 0.00000000 0.00000000 -1.85574379 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.763031D+00 0.193943D+01 0.646925D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.763031D+00 0.193943D+01 0.646925D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.389176D+01 0.576700D+00 0.641665D+00 aniso 0.200859D+01 0.297643D+00 0.331172D+00 xx 0.322223D+01 0.477486D+00 0.531274D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.322223D+01 0.477486D+00 0.531274D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.523083D+01 0.775129D+00 0.862447D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\F1H1\BESSELMAN\18-Mar-2 023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\HF\\0,1\H,0.,0.,0.0579826782\F,0.,0.,0.9820173218\\Version =ES64L-G16RevC.01\State=1-SG\HF=-100.4831538\RMSD=2.470e-09\RMSF=9.302 e-05\ZeroPoint=0.0093246\Thermal=0.0116851\ETot=-100.4714687\HTot=-100 .4705245\GTot=-100.4902394\Dipole=0.,0.,-0.7630313\DipoleDeriv=0.43697 33,0.,0.,0.,0.4369733,0.,0.,0.,0.3466499,-0.4369733,0.,0.,0.,-0.436973 3,0.,0.,0.,-0.3466499\Polar=3.2222331,0.,3.2222331,0.,0.,5.2308272\Qua drupole=-0.5313329,-0.5313329,1.0626659,0.,0.,0.\PG=C*V [C*(H1F1)]\NIm ag=0\\-0.00009048,0.,-0.00009048,0.,0.,0.60676213,0.00009048,0.,0.,-0. 00009048,0.,0.00009048,0.,0.,-0.00009048,0.,0.,-0.60676213,0.,0.,0.606 76213\\0.,0.,0.00016112,0.,0.,-0.00016112\\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 10:39:09 2023.