Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509368/Gau-25703.inp" -scrdir="/scratch/webmo-13362/509368/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25704. 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 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --- HCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Cl 1 B1 Variables: B1 1.31 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.31 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 17 0 0.000000 0.000000 1.310000 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 -1.237222 2 17 0 0.000000 0.000000 0.072778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 300.6277991 300.6277991 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.8671851799 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= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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) = -460.795465941 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55681 -9.47417 -7.23850 -7.22792 -7.22792 Alpha occ. eigenvalues -- -0.84600 -0.47371 -0.33109 -0.33109 Alpha virt. eigenvalues -- 0.00291 0.37289 0.40923 0.43670 0.43670 Alpha virt. eigenvalues -- 0.67832 0.83466 0.83466 0.86481 0.86481 Alpha virt. eigenvalues -- 1.15610 4.20195 Condensed to atoms (all electrons): 1 2 1 H 0.534180 0.239310 2 Cl 0.239310 16.987200 Mulliken charges: 1 1 H 0.226510 2 Cl -0.226510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 34.1429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4779 Tot= 1.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9210 YY= -13.9210 ZZ= -10.2965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2082 YY= -1.2082 ZZ= 2.4164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4834 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2869 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2869 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5170 YYYY= -15.5170 ZZZZ= -14.5869 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1723 XXZZ= -5.6135 YYZZ= -5.6135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.867185179878D+00 E-N=-1.108922368312D+03 KE= 4.593750053141D+02 Symmetry A1 KE= 3.679346174068D+02 Symmetry A2 KE=-1.031880474527D-50 Symmetry B1 KE= 4.572019395362D+01 Symmetry B2 KE= 4.572019395362D+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 1 -0.000000000 -0.000000000 0.011687613 2 17 -0.000000000 -0.000000000 -0.011687613 ------------------------------------------------------------------- Cartesian Forces: Max 0.011687613 RMS 0.006747847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011687613 RMS 0.011687613 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 0.28975 ITU= 0 Eigenvalues --- 0.28975 RFO step: Lambda=-4.70669459D-04 EMin= 2.89754874D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02847575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47554 -0.01169 0.00000 -0.04027 -0.04027 2.43527 Item Value Threshold Converged? Maximum Force 0.011688 0.000450 NO RMS Force 0.011688 0.000300 NO Maximum Displacement 0.020135 0.001800 NO RMS Displacement 0.028476 0.001200 NO Predicted change in Energy=-2.357164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.010655 2 17 0 0.000000 0.000000 1.299345 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 -1.217096 2 17 0 0.000000 0.000000 0.071594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.6526569 310.6526569 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9807442313 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= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/509368/Gau-25704.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) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=10384992. 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) = -460.795695899 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0030 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 -0.000512887 2 17 -0.000000000 -0.000000000 0.000512887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512887 RMS 0.000296115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000512887 RMS 0.000512887 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.36D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2081D-01 Trust test= 9.76D-01 RLast= 4.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.30296 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.30296 RFO step: Lambda= 0.00000000D+00 EMin= 3.02961494D-01 Quartic linear search produced a step of -0.03971. Iteration 1 RMS(Cart)= 0.00113081 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 2.43527 0.00051 0.00160 0.00000 0.00160 2.43687 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-4.328059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.010232 2 17 0 0.000000 0.000000 1.299768 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 -1.217895 2 17 0 0.000000 0.000000 0.071641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.2450556 310.2450556 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9761630796 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= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/509368/Gau-25704.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) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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) = -460.795696309 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0030 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 0.000000199 2 17 -0.000000000 -0.000000000 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000199 RMS 0.000000115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000199 RMS 0.000000199 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.10D-07 DEPred=-4.33D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.60D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.32084 ITU= 0 1 Eigenvalues --- 0.32084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.23845378D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99961 0.00039 Iteration 1 RMS(Cart)= 0.00000044 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 2.43687 -0.00000 -0.00000 -0.00000 -0.00000 2.43687 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=-6.192137D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.010232 2 17 0 0.000000 0.000000 1.299768 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 -1.217895 2 17 0 0.000000 0.000000 0.071641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.2450556 310.2450556 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55584 -9.47371 -7.23796 -7.22743 -7.22743 Alpha occ. eigenvalues -- -0.84917 -0.47625 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.01005 0.36971 0.40573 0.43660 0.43660 Alpha virt. eigenvalues -- 0.68260 0.83361 0.83361 0.86454 0.86454 Alpha virt. eigenvalues -- 1.17495 4.20330 Condensed to atoms (all electrons): 1 2 1 H 0.533771 0.239918 2 Cl 0.239918 16.986393 Mulliken charges: 1 1 H 0.226311 2 Cl -0.226311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 33.9569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4682 Tot= 1.4682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8984 YY= -13.8984 ZZ= -10.3328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1885 YY= -1.1885 ZZ= 2.3771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4211 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3094 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3094 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4825 YYYY= -15.4825 ZZZZ= -14.4679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1608 XXZZ= -5.5479 YYZZ= -5.5479 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.976163079552D+00 E-N=-1.109158239681D+03 KE= 4.594032543743D+02 Symmetry A1 KE= 3.679624896074D+02 Symmetry A2 KE=-1.031880474527D-50 Symmetry B1 KE= 4.572038238344D+01 Symmetry B2 KE= 4.572038238344D+01 B after Tr= 0.000000 0.000000 0.017187 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H Cl,1,B1 Variables: B1=1.28953588 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\Cl1H1\BESSELMAN\24-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\HCl\\0,1\H,0.,0.,0.01 02320607\Cl,0.,0.,1.2997679393\\Version=ES64L-G16RevC.01\State=1-SG\HF =-460.7956963\RMSD=3.736e-09\RMSF=1.151e-07\Dipole=0.,0.,-0.5776225\Qu adrupole=-0.8836449,-0.8836449,1.7672897,0.,0.,0.\PG=C*V [C*(H1Cl1)]\\ @ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 05:51:40 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/509368/Gau-25704.chk" --- HCl --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,0.0102320607 Cl,0,0.,0.,1.2997679393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2895 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 0.010232 2 17 0 0.000000 0.000000 1.299768 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 -1.217895 2 17 0 0.000000 0.000000 0.071641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.2450556 310.2450556 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9761630796 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= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/509368/Gau-25704.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) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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) = -460.795696309 A.U. after 1 cycles NFock= 1 Conv=0.45D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 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=10344920. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.20D-15 1.11D-08 XBig12= 8.75D+00 2.84D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.20D-15 1.11D-08 XBig12= 6.24D-01 3.61D-01. 6 vectors produced by pass 2 Test12= 1.20D-15 1.11D-08 XBig12= 4.02D-03 3.92D-02. 6 vectors produced by pass 3 Test12= 1.20D-15 1.11D-08 XBig12= 3.01D-06 6.84D-04. 6 vectors produced by pass 4 Test12= 1.20D-15 1.11D-08 XBig12= 1.17D-08 3.81D-05. 4 vectors produced by pass 5 Test12= 1.20D-15 1.11D-08 XBig12= 3.50D-12 9.44D-07. 1 vectors produced by pass 6 Test12= 1.20D-15 1.11D-08 XBig12= 7.66D-16 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.53 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) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55584 -9.47371 -7.23796 -7.22743 -7.22743 Alpha occ. eigenvalues -- -0.84917 -0.47625 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.01005 0.36971 0.40573 0.43660 0.43660 Alpha virt. eigenvalues -- 0.68260 0.83361 0.83361 0.86454 0.86454 Alpha virt. eigenvalues -- 1.17495 4.20330 Condensed to atoms (all electrons): 1 2 1 H 0.533771 0.239918 2 Cl 0.239918 16.986393 Mulliken charges: 1 1 H 0.226311 2 Cl -0.226311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 APT charges: 1 1 H 0.191312 2 Cl -0.191312 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 33.9569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4682 Tot= 1.4682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8984 YY= -13.8984 ZZ= -10.3328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1885 YY= -1.1885 ZZ= 2.3771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4211 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3094 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3094 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4825 YYYY= -15.4825 ZZZZ= -14.4679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1608 XXZZ= -5.5479 YYZZ= -5.5479 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.976163079552D+00 E-N=-1.109158239822D+03 KE= 4.594032544286D+02 Symmetry A1 KE= 3.679624896300D+02 Symmetry A2 KE= 1.031880474527D-50 Symmetry B1 KE= 4.572038239927D+01 Symmetry B2 KE= 4.572038239927D+01 Exact polarizability: 6.187 0.000 6.187 -0.000 0.000 13.208 Approx polarizability: 7.506 -0.000 7.506 -0.000 -0.000 18.780 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 --- 0.0064 0.0082 0.0082 42.9100 42.9100 2938.3478 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0309453 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 -- 2938.3478 Red. masses -- 1.0360 Frc consts -- 5.2701 IR Inten -- 9.9281 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 17 0.00 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 35.97668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 5.817147 5.817147 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) 14.88942 Rotational constant (GHZ): 310.245056 Zero-point vibrational energy 17575.2 (Joules/Mol) 4.20058 (Kcal/Mol) Vibrational temperatures: 4227.63 (Kelvin) Zero-point correction= 0.006694 (Hartree/Particle) Thermal correction to Energy= 0.009055 Thermal correction to Enthalpy= 0.009999 Thermal correction to Gibbs Free Energy= -0.011199 Sum of electronic and zero-point Energies= -460.789002 Sum of electronic and thermal Energies= -460.786642 Sum of electronic and thermal Enthalpies= -460.785698 Sum of electronic and thermal Free Energies= -460.806895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.682 4.968 44.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.943 Vibrational 4.201 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.141578D+06 5.150997 11.860609 Total V=0 0.169841D+09 8.230043 18.950374 Vib (Bot) 0.833594D-03 -3.079046 -7.089765 Vib (V=0) 0.100000D+01 0.000000 0.000001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848175D+07 6.928485 15.953427 Rotational 0.200243D+02 1.301557 2.996946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 0.000000199 2 17 -0.000000000 -0.000000000 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000199 RMS 0.000000115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000199 RMS 0.000000199 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 0.32007 ITU= 0 Eigenvalues --- 0.32007 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000044 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 2.43687 -0.00000 0.00000 -0.00000 -0.00000 2.43687 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=-6.215122D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2895 -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 0.577623D+00 0.146817D+01 0.489729D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.577623D+00 -0.146817D+01 -0.489729D+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 0.852748D+01 0.126364D+01 0.140599D+01 aniso 0.702027D+01 0.104030D+01 0.115749D+01 xx 0.618739D+01 0.916876D+00 0.102016D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.618739D+01 0.916876D+00 0.102016D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132077D+02 0.195717D+01 0.217765D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.00000000 0.00000000 -0.01933579 17 0.00000000 0.00000000 -2.45620543 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.577623D+00 0.146817D+01 0.489729D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.577623D+00 0.146817D+01 0.489729D+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 0.852748D+01 0.126364D+01 0.140599D+01 aniso 0.702027D+01 0.104030D+01 0.115749D+01 xx 0.618739D+01 0.916876D+00 0.102016D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.618739D+01 0.916876D+00 0.102016D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132077D+02 0.195717D+01 0.217765D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\Cl1H1\BESSELMAN\24-Jul-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\HCl\\0,1\H,0.,0.,0.0102320607\Cl,0.,0.,1.2997679393\\Version=ES64L- G16RevC.01\State=1-SG\HF=-460.7956963\RMSD=4.466e-10\RMSF=1.152e-07\Ze roPoint=0.006694\Thermal=0.0090545\ETot=-460.7866418\HTot=-460.7856976 \GTot=-460.8068949\Dipole=0.,0.,-0.5776226\DipoleDeriv=0.2370283,0.,0. ,0.,0.2370283,0.,0.,0.,0.0998805,-0.2370283,0.,0.,0.,-0.2370283,0.,0., 0.,-0.0998805\Polar=6.1873881,0.,6.1873881,0.,0.,13.2076545\Quadrupole =-0.8836449,-0.8836449,1.7672897,0.,0.,0.\PG=C*V [C*(H1Cl1)]\NImag=0\\ 0.00006826,0.,0.00006826,0.,0.,0.32006877,-0.00006826,0.,0.,0.00006826 ,0.,-0.00006826,0.,0.,0.00006826,0.,0.,-0.32006877,0.,0.,0.32006877\\0 .,0.,-0.00000020,0.,0.,0.00000020\\\@ The archive entry for this job was punched. I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 05:51:43 2020.