Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33218/Gau-1478790.inp" -scrdir="/scratch/webmo-1704971/33218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1478793. 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; --- 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: 6-311+G(2d,p) (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 67 primitive gaussians, 43 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= 41 RedAO= T EigKep= 2.09D-02 NBF= 21 2 9 9 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 21 2 9 9 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) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1239394. 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) = -460.835041990 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0025 ********************************************************************** 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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.56498 -9.47913 -7.24369 -7.23397 -7.23397 Alpha occ. eigenvalues -- -0.84829 -0.47706 -0.33802 -0.33802 Alpha virt. eigenvalues -- -0.01687 0.04937 0.06355 0.07148 0.07148 Alpha virt. eigenvalues -- 0.33253 0.40621 0.40621 0.41944 0.44979 Alpha virt. eigenvalues -- 0.44979 0.45247 0.45247 0.68549 0.83544 Alpha virt. eigenvalues -- 1.44915 1.44915 1.95845 2.23459 2.23459 Alpha virt. eigenvalues -- 2.26864 2.33079 2.33079 2.36816 2.36816 Alpha virt. eigenvalues -- 2.39694 2.64877 9.53930 25.75221 25.75221 Alpha virt. eigenvalues -- 25.95805 215.48886 Condensed to atoms (all electrons): 1 2 1 H 0.506522 0.294571 2 Cl 0.294571 16.904336 Mulliken charges: 1 1 H 0.198907 2 Cl -0.198907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 34.6990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2872 Tot= 1.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2578 YY= -14.2578 ZZ= -10.3709 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2957 YY= -1.2957 ZZ= 2.5913 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9027 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2117 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2117 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4827 YYYY= -17.4827 ZZZZ= -14.3767 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8276 XXZZ= -6.0843 YYZZ= -6.0843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.867185179878D+00 E-N=-1.109227574422D+03 KE= 4.596959216488D+02 Symmetry A1 KE= 3.682101469611D+02 Symmetry A2 KE=-7.262350434911D-52 Symmetry B1 KE= 4.574288734385D+01 Symmetry B2 KE= 4.574288734385D+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 0.015332779 2 17 -0.000000000 -0.000000000 -0.015332779 ------------------------------------------------------------------- Cartesian Forces: Max 0.015332779 RMS 0.008852384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015332779 RMS 0.015332779 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=-8.09095914D-04 EMin= 2.89754874D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03731334 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 2.47554 -0.01533 0.00000 -0.05277 -0.05277 2.42277 Item Value Threshold Converged? Maximum Force 0.015333 0.000450 NO RMS Force 0.015333 0.000300 NO Maximum Displacement 0.026385 0.001800 NO RMS Displacement 0.037313 0.001200 NO Predicted change in Energy=-4.056744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.013962 2 17 0 0.000000 0.000000 1.296038 --------------------------------------------------------------------- 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 -1.210849 2 17 0 0.000000 0.000000 0.071226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.8660215 313.8660215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 67 primitive gaussians, 43 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0167554583 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= 41 RedAO= T EigKep= 1.99D-02 NBF= 21 2 9 9 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 21 2 9 9 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33218/Gau-1478793.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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (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=1239394. 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) = -460.835447820 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 1 -0.000000000 -0.000000000 -0.000351514 2 17 -0.000000000 -0.000000000 0.000351514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351514 RMS 0.000202946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000351514 RMS 0.000351514 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= -4.06D-04 DEPred=-4.06D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 5.0454D-01 1.5831D-01 Trust test= 1.00D+00 RLast= 5.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.29723 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.29723 RFO step: Lambda= 0.00000000D+00 EMin= 2.97225330D-01 Quartic linear search produced a step of -0.02083. Iteration 1 RMS(Cart)= 0.00077730 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 2.42277 0.00035 0.00110 -0.00000 0.00110 2.42387 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000352 0.000300 NO Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-2.068255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.013671 2 17 0 0.000000 0.000000 1.296329 --------------------------------------------------------------------- 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 -1.211399 2 17 0 0.000000 0.000000 0.071259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.5813981 313.5813981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 67 primitive gaussians, 43 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0135732321 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= 41 RedAO= T EigKep= 1.99D-02 NBF= 21 2 9 9 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 21 2 9 9 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33218/Gau-1478793.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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1239394. 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) = -460.835448013 A.U. after 6 cycles NFock= 6 Conv=0.38D-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 1 -0.000000000 -0.000000000 0.000000261 2 17 -0.000000000 -0.000000000 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000261 RMS 0.000000150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000261 RMS 0.000000261 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 3 DE= -1.93D-07 DEPred=-2.07D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.29723 ITU= 0 1 Eigenvalues --- 0.29723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.28594921D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99926 0.00074 Iteration 1 RMS(Cart)= 0.00000058 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 2.42387 -0.00000 -0.00000 0.00000 -0.00000 2.42387 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 0.000001 0.001200 YES Predicted change in Energy=-1.137208D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2827 -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 0.013671 2 17 0 0.000000 0.000000 1.296329 --------------------------------------------------------------------- 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 -1.211399 2 17 0 0.000000 0.000000 0.071259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.5813981 313.5813981 ********************************************************************** 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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.56371 -9.47855 -7.24297 -7.23338 -7.23338 Alpha occ. eigenvalues -- -0.85248 -0.48063 -0.33872 -0.33872 Alpha virt. eigenvalues -- -0.01044 0.05095 0.06338 0.07146 0.07146 Alpha virt. eigenvalues -- 0.33155 0.40522 0.40522 0.42318 0.44955 Alpha virt. eigenvalues -- 0.44955 0.45190 0.45190 0.69672 0.83451 Alpha virt. eigenvalues -- 1.46350 1.46350 1.98500 2.23497 2.23497 Alpha virt. eigenvalues -- 2.23790 2.33051 2.33051 2.36416 2.36416 Alpha virt. eigenvalues -- 2.40104 2.67109 9.55562 25.75318 25.75318 Alpha virt. eigenvalues -- 25.94558 215.50826 Condensed to atoms (all electrons): 1 2 1 H 0.511696 0.298348 2 Cl 0.298348 16.891608 Mulliken charges: 1 1 H 0.189956 2 Cl -0.189956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl 0.000000 Electronic spatial extent (au): = 34.4618 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2605 Tot= 1.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2230 YY= -14.2230 ZZ= -10.4430 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2600 YY= -1.2600 ZZ= 2.5200 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7606 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2331 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2331 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4160 YYYY= -17.4160 ZZZZ= -14.3397 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8053 XXZZ= -6.0008 YYZZ= -6.0008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.013573232080D+00 E-N=-1.109544639092D+03 KE= 4.597353319028D+02 Symmetry A1 KE= 3.682516786752D+02 Symmetry A2 KE= 8.918299620736D-52 Symmetry B1 KE= 4.574182661383D+01 Symmetry B2 KE= 4.574182661383D+01 B after Tr= 0.000000 0.000000 0.022964 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=1.28265754 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl1H1\BESSELMAN\18-Mar- 2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\HCl\\0,1\H, 0.,0.,0.0136712302\Cl,0.,0.,1.2963287698\\Version=ES64L-G16RevC.01\Sta te=1-SG\HF=-460.835448\RMSD=3.823e-09\RMSF=1.505e-07\Dipole=0.,0.,-0.4 959272\Quadrupole=-0.9367878,-0.9367878,1.8735756,0.,0.,0.\PG=C*V [C*( H1Cl1)]\\@ The archive entry for this job was punched. THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 10:38:39 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-1704971/33218/Gau-1478793.chk" --- HCl --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,0.0136712302 Cl,0,0.,0.,1.2963287698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2827 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 0.013671 2 17 0 0.000000 0.000000 1.296329 --------------------------------------------------------------------- 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 -1.211399 2 17 0 0.000000 0.000000 0.071259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.5813981 313.5813981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 67 primitive gaussians, 43 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0135732321 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= 41 RedAO= T EigKep= 1.99D-02 NBF= 21 2 9 9 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 21 2 9 9 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33218/Gau-1478793.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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1239394. 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) = -460.835448013 A.U. after 1 cycles NFock= 1 Conv=0.56D-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 41 NBasis= 41 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 41 NOA= 9 NOB= 9 NVA= 32 NVB= 32 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=1238042. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.20D-15 1.11D-08 XBig12= 1.04D+01 2.47D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.20D-15 1.11D-08 XBig12= 1.18D+00 5.16D-01. 6 vectors produced by pass 2 Test12= 3.20D-15 1.11D-08 XBig12= 1.15D-02 3.51D-02. 6 vectors produced by pass 3 Test12= 3.20D-15 1.11D-08 XBig12= 2.79D-05 1.71D-03. 6 vectors produced by pass 4 Test12= 3.20D-15 1.11D-08 XBig12= 2.46D-07 1.67D-04. 4 vectors produced by pass 5 Test12= 3.20D-15 1.11D-08 XBig12= 2.38D-10 5.86D-06. 3 vectors produced by pass 6 Test12= 3.20D-15 1.11D-08 XBig12= 2.37D-13 2.01D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 13.00 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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.56371 -9.47855 -7.24297 -7.23338 -7.23338 Alpha occ. eigenvalues -- -0.85248 -0.48063 -0.33872 -0.33872 Alpha virt. eigenvalues -- -0.01044 0.05095 0.06338 0.07146 0.07146 Alpha virt. eigenvalues -- 0.33155 0.40522 0.40522 0.42318 0.44955 Alpha virt. eigenvalues -- 0.44955 0.45190 0.45190 0.69672 0.83451 Alpha virt. eigenvalues -- 1.46350 1.46350 1.98500 2.23497 2.23497 Alpha virt. eigenvalues -- 2.23790 2.33051 2.33051 2.36416 2.36416 Alpha virt. eigenvalues -- 2.40104 2.67109 9.55562 25.75318 25.75318 Alpha virt. eigenvalues -- 25.94558 215.50826 Condensed to atoms (all electrons): 1 2 1 H 0.511696 0.298348 2 Cl 0.298348 16.891608 Mulliken charges: 1 1 H 0.189956 2 Cl -0.189956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 APT charges: 1 1 H 0.204203 2 Cl -0.204203 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 34.4618 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2605 Tot= 1.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2230 YY= -14.2230 ZZ= -10.4430 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2600 YY= -1.2600 ZZ= 2.5200 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7606 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2331 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2331 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4160 YYYY= -17.4160 ZZZZ= -14.3397 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8053 XXZZ= -6.0008 YYZZ= -6.0008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.013573232080D+00 E-N=-1.109544639687D+03 KE= 4.597353321414D+02 Symmetry A1 KE= 3.682516787777D+02 Symmetry A2 KE= 2.197614590889D-51 Symmetry B1 KE= 4.574182668184D+01 Symmetry B2 KE= 4.574182668184D+01 Exact polarizability: 12.102 -0.000 12.102 0.000 0.000 14.805 Approx polarizability: 16.110 -0.000 16.110 -0.000 -0.000 23.071 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 --- -0.0008 0.0041 0.0041 32.7611 32.7611 2935.7106 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1286790 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 -- 2935.7106 Red. masses -- 1.0360 Frc consts -- 5.2607 IR Inten -- 41.2098 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 5.755256 5.755256 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) 15.04953 Rotational constant (GHZ): 313.581398 Zero-point vibrational energy 17559.4 (Joules/Mol) 4.19681 (Kcal/Mol) Vibrational temperatures: 4223.83 (Kelvin) Zero-point correction= 0.006688 (Hartree/Particle) Thermal correction to Energy= 0.009049 Thermal correction to Enthalpy= 0.009993 Thermal correction to Gibbs Free Energy= -0.011195 Sum of electronic and zero-point Energies= -460.828760 Sum of electronic and thermal Energies= -460.826400 Sum of electronic and thermal Enthalpies= -460.825455 Sum of electronic and thermal Free Energies= -460.846643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.678 4.968 44.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.921 Vibrational 4.197 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.140966D+06 5.149115 11.856275 Total V=0 0.168034D+09 8.225398 18.939678 Vib (Bot) 0.838915D-03 -3.076282 -7.083402 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 0.198112D+02 1.296912 2.986250 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 0.000000259 2 17 -0.000000000 -0.000000000 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000259 RMS 0.000000150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000259 RMS 0.000000259 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 0.31949 ITU= 0 Eigenvalues --- 0.31949 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000057 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 2.42387 -0.00000 0.00000 -0.00000 -0.00000 2.42387 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 0.000001 0.001200 YES Predicted change in Energy=-1.050007D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2827 -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 0.495927D+00 0.126052D+01 0.420465D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.495927D+00 -0.126052D+01 -0.420465D+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 0.130028D+02 0.192681D+01 0.214387D+01 aniso 0.270380D+01 0.400662D+00 0.445797D+00 xx 0.121015D+02 0.179326D+01 0.199527D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.121015D+02 0.179326D+01 0.199527D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.148053D+02 0.219392D+01 0.244107D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.00000000 0.00000000 -0.02583488 17 0.00000000 0.00000000 -2.44970634 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.495927D+00 0.126052D+01 0.420465D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.495927D+00 0.126052D+01 0.420465D+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 0.130028D+02 0.192681D+01 0.214387D+01 aniso 0.270380D+01 0.400662D+00 0.445797D+00 xx 0.121015D+02 0.179326D+01 0.199527D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.121015D+02 0.179326D+01 0.199527D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.148053D+02 0.219392D+01 0.244107D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl1H1\BESSELMAN\18-Mar- 2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\HCl\\0,1\H,0.,0.,0.0136712302\Cl,0.,0.,1.2963287698\\Vers ion=ES64L-G16RevC.01\State=1-SG\HF=-460.835448\RMSD=5.558e-10\RMSF=1.4 95e-07\ZeroPoint=0.006688\Thermal=0.0090485\ETot=-460.8263995\HTot=-46 0.8254553\GTot=-460.8466425\Dipole=0.,0.,-0.4959273\DipoleDeriv=0.2045 58,0.,0.,0.,0.204558,0.,0.,0.,0.2034921,-0.204558,0.,0.,0.,-0.204558,0 .,0.,0.,-0.2034921\Polar=12.1015081,0.,12.1015081,0.,0.,14.80531\Quadr upole=-0.9367878,-0.9367878,1.8735756,0.,0.,0.\PG=C*V [C*(H1Cl1)]\NIma g=0\\0.00003979,0.,0.00003979,0.,0.,0.31949451,-0.00003979,0.,0.,0.000 03979,0.,-0.00003979,0.,0.,0.00003979,0.,0.,-0.31949451,0.,0.,0.319494 51\\0.,0.,-0.00000026,0.,0.,0.00000026\\\@ The archive entry for this job was punched. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 10:38:42 2023.