Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406738/Gau-1366340.inp" -scrdir="/scratch/webmo-1704971/406738/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1366342. 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 21-Sep-2026 ****************************************** %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; --- FCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 Variables: B1 1.71 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.71 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.710000 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 17 0 0.000000 0.000000 0.591923 2 9 0 0.000000 0.000000 -1.118077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.0396677 14.0396677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 47.3474346613 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= 62 RedAO= T EigKep= 1.25D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=2804290. 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) = -560.017787263 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.64822 -24.74047 -9.55559 -7.32703 -7.30748 Alpha occ. eigenvalues -- -7.30748 -1.23009 -0.85055 -0.53814 -0.48442 Alpha occ. eigenvalues -- -0.48442 -0.34927 -0.34927 Alpha virt. eigenvalues -- -0.16185 0.02041 0.06617 0.06617 0.07167 Alpha virt. eigenvalues -- 0.20115 0.22305 0.22305 0.32845 0.40089 Alpha virt. eigenvalues -- 0.41191 0.41191 0.42030 0.42030 0.45474 Alpha virt. eigenvalues -- 0.45474 0.57588 0.97302 1.27997 1.27997 Alpha virt. eigenvalues -- 1.30101 1.79310 1.93278 1.93278 1.95395 Alpha virt. eigenvalues -- 1.95395 2.11534 2.21908 2.21908 2.29363 Alpha virt. eigenvalues -- 2.29364 2.44235 2.44235 2.47071 2.81886 Alpha virt. eigenvalues -- 6.23018 6.23018 6.25676 8.98532 8.98532 Alpha virt. eigenvalues -- 9.04355 9.04355 9.25287 9.63394 25.70617 Alpha virt. eigenvalues -- 25.70617 26.23880 66.69532 215.51707 Condensed to atoms (all electrons): 1 2 1 Cl 16.878436 -0.013965 2 F -0.013965 9.149495 Mulliken charges: 1 1 Cl 0.135529 2 F -0.135529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.135529 2 F -0.135529 Electronic spatial extent (au): = 99.7801 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1932 Tot= 1.1932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6983 YY= -17.6983 ZZ= -16.1613 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5123 YY= -0.5123 ZZ= 1.0247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2755 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1471 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1471 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9683 YYYY= -17.9683 ZZZZ= -69.9368 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9894 XXZZ= -16.3579 YYZZ= -16.3579 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.734743466126D+01 E-N=-1.426805325249D+03 KE= 5.585954722461D+02 Symmetry A1 KE= 4.532826384274D+02 Symmetry A2 KE=-2.673752792069D-51 Symmetry B1 KE= 5.265641690938D+01 Symmetry B2 KE= 5.265641690938D+01 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 17 -0.000000000 -0.000000000 0.020324123 2 9 -0.000000000 -0.000000000 -0.020324123 ------------------------------------------------------------------- Cartesian Forces: Max 0.020324123 RMS 0.011734138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020324123 RMS 0.020324123 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 0.34713 ITU= 0 Eigenvalues --- 0.34713 RFO step: Lambda=-1.18590153D-03 EMin= 3.47131363D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04125930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23143 -0.02032 0.00000 -0.05835 -0.05835 3.17308 Item Value Threshold Converged? Maximum Force 0.020324 0.000450 NO RMS Force 0.020324 0.000300 NO Maximum Displacement 0.029175 0.001800 NO RMS Displacement 0.041259 0.001200 NO Predicted change in Energy=-5.949696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.015439 2 9 0 0.000000 0.000000 1.694561 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 17 0 0.000000 0.000000 0.581235 2 9 0 0.000000 0.000000 -1.097888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.5607630 14.5607630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.2181013776 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= 62 RedAO= T EigKep= 1.18D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406738/Gau-1366342.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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=2804290. 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) = -560.018595497 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0025 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 17 -0.000000000 -0.000000000 0.007030713 2 9 -0.000000000 -0.000000000 -0.007030713 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030713 RMS 0.004059184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007030713 RMS 0.007030713 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= -8.08D-04 DEPred=-5.95D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 5.0454D-01 1.7505D-01 Trust test= 1.36D+00 RLast= 5.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.22782 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22782 RFO step: Lambda= 0.00000000D+00 EMin= 2.27824059D-01 Quartic linear search produced a step of 0.47275. Iteration 1 RMS(Cart)= 0.01950536 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 3.17308 -0.00703 -0.02758 0.00000 -0.02758 3.14550 Item Value Threshold Converged? Maximum Force 0.007031 0.000450 NO RMS Force 0.007031 0.000300 NO Maximum Displacement 0.013792 0.001800 NO RMS Displacement 0.019505 0.001200 NO Predicted change in Energy=-1.072627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.022737 2 9 0 0.000000 0.000000 1.687263 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 17 0 0.000000 0.000000 0.576182 2 9 0 0.000000 0.000000 -1.088344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8172669 14.8172669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6409546431 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= 62 RedAO= T EigKep= 1.15D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406738/Gau-1366342.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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=2804290. 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) = -560.018693451 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0024 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 17 -0.000000000 -0.000000000 -0.000014717 2 9 -0.000000000 -0.000000000 0.000014717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014717 RMS 0.000008497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014717 RMS 0.000014717 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= -9.80D-05 DEPred=-1.07D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2754D-02 Trust test= 9.13D-01 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.25541 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.25541 RFO step: Lambda= 0.00000000D+00 EMin= 2.55410415D-01 Quartic linear search produced a step of -0.00201. Iteration 1 RMS(Cart)= 0.00003930 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 3.14550 0.00001 0.00006 -0.00000 0.00006 3.14555 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.234871D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.022737 2 9 0 0.000000 0.000000 1.687263 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 17 0 0.000000 0.000000 0.576182 2 9 0 0.000000 0.000000 -1.088344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8172669 14.8172669 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.64505 -24.74181 -9.55305 -7.32443 -7.30486 Alpha occ. eigenvalues -- -7.30486 -1.24420 -0.84764 -0.54529 -0.49293 Alpha occ. eigenvalues -- -0.49293 -0.34443 -0.34443 Alpha virt. eigenvalues -- -0.14524 0.02063 0.06613 0.06613 0.07362 Alpha virt. eigenvalues -- 0.20139 0.22397 0.22397 0.32848 0.40356 Alpha virt. eigenvalues -- 0.41272 0.41272 0.41971 0.41971 0.45999 Alpha virt. eigenvalues -- 0.45999 0.58916 0.98826 1.28040 1.28040 Alpha virt. eigenvalues -- 1.29374 1.79416 1.94423 1.94423 1.94799 Alpha virt. eigenvalues -- 1.94799 2.15063 2.22752 2.22752 2.29735 Alpha virt. eigenvalues -- 2.29737 2.44359 2.44359 2.51038 2.77825 Alpha virt. eigenvalues -- 6.22859 6.22859 6.24654 8.98240 8.98240 Alpha virt. eigenvalues -- 9.05051 9.05051 9.24392 9.68812 25.71279 Alpha virt. eigenvalues -- 25.71279 26.23618 66.69882 215.54482 Condensed to atoms (all electrons): 1 2 1 Cl 16.907021 -0.037707 2 F -0.037707 9.168394 Mulliken charges: 1 1 Cl 0.130687 2 F -0.130687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.130687 2 F -0.130687 Electronic spatial extent (au): = 96.5366 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0681 Tot= 1.0681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6708 YY= -17.6708 ZZ= -16.1912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4932 YY= -0.4932 ZZ= 0.9864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4112 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1934 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1934 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9496 YYYY= -17.9496 ZZZZ= -67.0120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9832 XXZZ= -15.7936 YYZZ= -15.7936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864095464307D+01 E-N=-1.429427880760D+03 KE= 5.586659368916D+02 Symmetry A1 KE= 4.533446966153D+02 Symmetry A2 KE=-7.608819638101D-51 Symmetry B1 KE= 5.266062013815D+01 Symmetry B2 KE= 5.266062013815D+01 B after Tr= 0.000000 0.000000 -0.013221 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Cl F,1,B1 Variables: B1=1.66452558 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl1F1\ESSELMAN\21-Sep-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\FCl\\0,1\Cl,0.,0.,0.0227372097 \F,0.,0.,1.6872627903\\Version=ES64L-G16RevC.01\State=1-SG\HF=-560.018 6935\RMSD=4.860e-09\RMSF=8.497e-06\Dipole=0.,0.,-0.4202089\Quadrupole= -0.3666814,-0.3666814,0.7333629,0.,0.,0.\PG=C*V [C*(F1Cl1)]\\@ The archive entry for this job was punched. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 06:47:22 2026. 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-1704971/406738/Gau-1366342.chk" --- FCl --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cl,0,0.,0.,0.0227372097 F,0,0.,0.,1.6872627903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6645 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 17 0 0.000000 0.000000 0.022737 2 9 0 0.000000 0.000000 1.687263 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 17 0 0.000000 0.000000 0.576182 2 9 0 0.000000 0.000000 -1.088344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8172669 14.8172669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6409546431 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= 62 RedAO= T EigKep= 1.15D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406738/Gau-1366342.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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=2804290. 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) = -560.018693451 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 62 NOA= 13 NOB= 13 NVA= 49 NVB= 49 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=2803008. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 7.08D-15 1.11D-08 XBig12= 1.89D+01 3.87D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.08D-15 1.11D-08 XBig12= 7.51D+00 1.02D+00. 6 vectors produced by pass 2 Test12= 7.08D-15 1.11D-08 XBig12= 2.89D-01 2.44D-01. 6 vectors produced by pass 3 Test12= 7.08D-15 1.11D-08 XBig12= 2.36D-02 5.31D-02. 6 vectors produced by pass 4 Test12= 7.08D-15 1.11D-08 XBig12= 5.83D-04 6.83D-03. 6 vectors produced by pass 5 Test12= 7.08D-15 1.11D-08 XBig12= 2.81D-06 4.92D-04. 4 vectors produced by pass 6 Test12= 7.08D-15 1.11D-08 XBig12= 1.82D-08 3.72D-05. 3 vectors produced by pass 7 Test12= 7.08D-15 1.11D-08 XBig12= 2.05D-11 1.90D-06. 1 vectors produced by pass 8 Test12= 7.08D-15 1.11D-08 XBig12= 2.38D-14 5.98D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 44 with 6 vectors. Isotropic polarizability for W= 0.000000 14.87 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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.64505 -24.74181 -9.55305 -7.32443 -7.30486 Alpha occ. eigenvalues -- -7.30486 -1.24420 -0.84764 -0.54529 -0.49293 Alpha occ. eigenvalues -- -0.49293 -0.34443 -0.34443 Alpha virt. eigenvalues -- -0.14524 0.02063 0.06613 0.06613 0.07362 Alpha virt. eigenvalues -- 0.20139 0.22397 0.22397 0.32848 0.40356 Alpha virt. eigenvalues -- 0.41272 0.41272 0.41971 0.41971 0.45999 Alpha virt. eigenvalues -- 0.45999 0.58916 0.98826 1.28040 1.28040 Alpha virt. eigenvalues -- 1.29374 1.79416 1.94423 1.94423 1.94799 Alpha virt. eigenvalues -- 1.94799 2.15063 2.22752 2.22752 2.29735 Alpha virt. eigenvalues -- 2.29737 2.44359 2.44359 2.51038 2.77825 Alpha virt. eigenvalues -- 6.22859 6.22859 6.24654 8.98240 8.98240 Alpha virt. eigenvalues -- 9.05051 9.05051 9.24392 9.68812 25.71279 Alpha virt. eigenvalues -- 25.71279 26.23618 66.69882 215.54482 Condensed to atoms (all electrons): 1 2 1 Cl 16.907020 -0.037707 2 F -0.037707 9.168394 Mulliken charges: 1 1 Cl 0.130687 2 F -0.130687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.130687 2 F -0.130687 APT charges: 1 1 Cl 0.288539 2 F -0.288539 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.288539 2 F -0.288539 Electronic spatial extent (au): = 96.5366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0681 Tot= 1.0681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6708 YY= -17.6708 ZZ= -16.1912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4932 YY= -0.4932 ZZ= 0.9864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4112 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1934 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1934 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9496 YYYY= -17.9496 ZZZZ= -67.0120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9832 XXZZ= -15.7936 YYZZ= -15.7936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864095464307D+01 E-N=-1.429427880739D+03 KE= 5.586659370183D+02 Symmetry A1 KE= 4.533446967292D+02 Symmetry A2 KE= 2.098612738756D-51 Symmetry B1 KE= 5.266062014456D+01 Symmetry B2 KE= 5.266062014456D+01 Exact polarizability: 11.929 0.000 11.929 0.000 0.000 20.743 Approx polarizability: 15.841 -0.000 15.841 -0.000 -0.000 35.609 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 --- -2.4607 -2.4607 -0.0020 -0.0020 0.0031 754.0173 Diagonal vibrational polarizability: 0.0000000 0.0000000 1.3423408 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 -- 754.0173 Red. masses -- 22.6381 Frc consts -- 7.5832 IR Inten -- 28.3591 Atom AN X Y Z 1 17 -0.00 -0.00 -0.48 2 9 -0.00 -0.00 0.88 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 53.96726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 121.799872 121.799872 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) 0.71112 Rotational constant (GHZ): 14.817267 Zero-point vibrational energy 4510.0 (Joules/Mol) 1.07792 (Kcal/Mol) Vibrational temperatures: 1084.86 (Kelvin) Zero-point correction= 0.001718 (Hartree/Particle) Thermal correction to Energy= 0.004171 Thermal correction to Enthalpy= 0.005115 Thermal correction to Gibbs Free Energy= -0.019646 Sum of electronic and zero-point Energies= -560.016976 Sum of electronic and thermal Energies= -560.014522 Sum of electronic and thermal Enthalpies= -560.013578 Sum of electronic and thermal Free Energies= -560.038340 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.617 5.697 52.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.879 Rotational 0.592 1.987 13.987 Vibrational 1.136 0.729 0.248 Q Log10(Q) Ln(Q) Total Bot 0.108790D+10 9.036590 20.807518 Total V=0 0.670985D+10 9.826713 22.626842 Vib (Bot) 0.166513D+00 -0.778553 -1.792684 Vib (V=0) 0.102700D+01 0.011569 0.026640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155829D+08 7.192649 16.561687 Rotational 0.419270D+03 2.622494 6.038515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000000 -0.000000000 -0.000014716 2 9 -0.000000000 -0.000000000 0.000014716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014716 RMS 0.000008497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014716 RMS 0.000014716 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 0.26486 ITU= 0 Eigenvalues --- 0.26486 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003929 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 3.14550 0.00001 0.00000 0.00006 0.00006 3.14555 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.088388D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.420209D+00 0.106807D+01 0.356268D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.420209D+00 -0.106807D+01 -0.356268D+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 0.148669D+02 0.220305D+01 0.245123D+01 aniso 0.881463D+01 0.130619D+01 0.145334D+01 xx 0.119287D+02 0.176765D+01 0.196678D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119287D+02 0.176765D+01 0.196678D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.207433D+02 0.307385D+01 0.342012D+01 ---------------------------------------------------------------------- Dipole orientation: 17 0.00000000 0.00000000 -0.04296710 9 0.00000000 0.00000000 -3.18846457 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.420209D+00 0.106807D+01 0.356268D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.420209D+00 0.106807D+01 0.356268D+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 0.148669D+02 0.220305D+01 0.245123D+01 aniso 0.881463D+01 0.130619D+01 0.145334D+01 xx 0.119287D+02 0.176765D+01 0.196678D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119287D+02 0.176765D+01 0.196678D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.207433D+02 0.307385D+01 0.342012D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl1F1\ESSELMAN\21-Sep-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\FCl\\0,1\Cl,0.,0.,0.0227372097\F,0.,0.,1.6872627903\\Versi on=ES64L-G16RevC.01\State=1-SG\HF=-560.0186935\RMSD=9.574e-10\RMSF=8.4 97e-06\ZeroPoint=0.0017178\Thermal=0.004171\ETot=-560.0145225\HTot=-56 0.0135783\GTot=-560.0383396\Dipole=0.,0.,-0.4202092\DipoleDeriv=0.1335 991,0.,0.,0.,0.1335991,0.,0.,0.,0.598418,-0.1335991,0.,0.,0.,-0.133599 1,0.,0.,0.,-0.598418\Polar=11.9287212,0.,11.9287212,0.,0.,20.7433471\Q uadrupole=-0.3666814,-0.3666814,0.7333627,0.,0.,0.\PG=C*V [C*(F1Cl1)]\ NImag=0\\-0.00000282,0.,-0.00000282,0.,0.,0.26486360,0.00000282,0.,0., -0.00000282,0.,0.00000282,0.,0.,-0.00000282,0.,0.,-0.26486360,0.,0.,0. 26486360\\0.,0.,0.00001472,0.,0.,-0.00001472\\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 06:47:27 2026.