Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/186638/Gau-731852.inp" -scrdir="/scratch/webmo-1704971/186638/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 731853. 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 17-Nov-2024 ****************************************** ------------------------------------------------- #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; --- H2S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S H 1 B1 H 1 B2 2 A1 Variables: B1 1.34 B2 1.34 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 estimate D2E/DX2 ! ! R2 R(1,3) 1.34 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 16 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.340000 3 1 0 1.263364 0.000000 -0.446667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.340000 0.000000 3 H 1.340000 2.188211 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.085961 2 1 0 0.000000 1.094105 -0.687688 3 1 0 -0.000000 -1.094105 -0.687688 --------------------------------------------------------------------- Rotational constants (GHZ): 445.3126117 209.4516197 142.4504323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 47 basis functions, 72 primitive gaussians, 49 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8788987216 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 47 RedAO= T EigKep= 1.97D-02 NBF= 22 3 9 13 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 9 13 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1513955. 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) = -399.417888995 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.85567 -7.94337 -5.90728 -5.90328 -5.89741 Alpha occ. eigenvalues -- -0.74812 -0.47928 -0.34840 -0.26717 Alpha virt. eigenvalues -- -0.01268 0.02568 0.04335 0.05149 0.05698 Alpha virt. eigenvalues -- 0.05826 0.28097 0.30294 0.33072 0.33513 Alpha virt. eigenvalues -- 0.34163 0.36084 0.37572 0.38698 0.55314 Alpha virt. eigenvalues -- 0.64628 0.73168 1.29307 1.45093 1.46212 Alpha virt. eigenvalues -- 1.56100 1.65534 1.69040 1.72475 1.86014 Alpha virt. eigenvalues -- 1.96958 2.13100 2.14559 2.16944 2.20143 Alpha virt. eigenvalues -- 2.23098 2.65309 2.67047 7.80684 17.28487 Alpha virt. eigenvalues -- 17.31197 17.34372 188.96162 Condensed to atoms (all electrons): 1 2 3 1 S 15.635777 0.296081 0.296081 2 H 0.296081 0.596595 -0.006646 3 H 0.296081 -0.006646 0.596595 Mulliken charges: 1 1 S -0.227939 2 H 0.113970 3 H 0.113970 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000000 Electronic spatial extent (au): = 44.2817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.2151 Tot= 1.2151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0182 YY= -11.5586 ZZ= -14.3731 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7016 YY= 2.7580 ZZ= -0.0565 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.3429 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4909 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4831 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.7293 YYYY= -22.4428 ZZZZ= -24.8488 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.9029 XXZZ= -8.7095 YYZZ= -7.1808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.287889872165D+01 E-N=-9.755707468341D+02 KE= 3.988191346942D+02 Symmetry A1 KE= 3.221617460790D+02 Symmetry A2 KE= 2.420880567144D-34 Symmetry B1 KE= 3.874983374660D+01 Symmetry B2 KE= 3.790755486862D+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 16 -0.026308763 0.000000000 -0.018603104 2 1 0.019395013 -0.000000000 0.000475966 3 1 0.006913749 -0.000000000 0.018127139 ------------------------------------------------------------------- Cartesian Forces: Max 0.026308763 RMS 0.014106786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049112693 RMS 0.028357890 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 R2 A1 R1 0.26422 R2 0.00000 0.26422 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.26422 0.26422 RFO step: Lambda=-1.38740602D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15274356 RMS(Int)= 0.04970403 Iteration 2 RMS(Cart)= 0.07360477 RMS(Int)= 0.00186535 Iteration 3 RMS(Cart)= 0.00140782 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 0.00048 0.00000 0.00171 0.00171 2.53394 R2 2.53223 0.00048 0.00000 0.00171 0.00171 2.53394 A1 1.91063 -0.04911 0.00000 -0.28246 -0.28246 1.62817 Item Value Threshold Converged? Maximum Force 0.049113 0.000450 NO RMS Force 0.028358 0.000300 NO Maximum Displacement 0.237254 0.001800 NO RMS Displacement 0.225657 0.001200 NO Predicted change in Energy=-7.490540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.079977 -0.000000 -0.056552 2 1 0 0.108771 -0.000000 1.271003 3 1 0 1.234570 0.000000 -0.321117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.340906 0.000000 3 H 1.340906 1.949941 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.102286 2 1 0 0.000000 0.974970 -0.818290 3 1 0 -0.000000 -0.974970 -0.818290 --------------------------------------------------------------------- Rotational constants (GHZ): 314.5094424 263.7662506 143.4557555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 47 basis functions, 72 primitive gaussians, 49 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8999133870 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 47 RedAO= T EigKep= 1.73D-02 NBF= 22 3 9 13 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 9 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/186638/Gau-731853.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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=1513955. 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) = -399.425287676 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0015 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 16 -0.002261338 0.000000000 -0.001599008 2 1 0.001038432 -0.000000000 0.000929947 3 1 0.001222907 -0.000000000 0.000669060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261338 RMS 0.001133175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273434 RMS 0.001575318 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= -7.40D-03 DEPred=-7.49D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4742D-01 Trust test= 9.88D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26423 R2 0.00001 0.26423 A1 0.00369 0.00369 0.16587 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16559 0.26422 0.26452 RFO step: Lambda=-9.04455628D-06 EMin= 1.65593648D-01 Quartic linear search produced a step of 0.04577. Iteration 1 RMS(Cart)= 0.00973617 RMS(Int)= 0.00004505 Iteration 2 RMS(Cart)= 0.00005311 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.99D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53394 0.00107 0.00008 0.00414 0.00422 2.53816 R2 2.53394 0.00107 0.00008 0.00414 0.00422 2.53816 A1 1.62817 -0.00227 -0.01293 -0.00010 -0.01303 1.61514 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.009665 0.001800 NO RMS Displacement 0.009772 0.001200 NO Predicted change in Energy=-2.024726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.084264 -0.000000 -0.059584 2 1 0 0.113460 -0.000000 1.268920 3 1 0 1.234169 0.000000 -0.316003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.343137 0.000000 3 H 1.343137 1.941125 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.000000 0.103161 2 1 0 0.000000 0.970563 -0.825291 3 1 0 -0.000000 -0.970563 -0.825291 --------------------------------------------------------------------- Rotational constants (GHZ): 309.1959010 266.1674066 143.0363564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 47 basis functions, 72 primitive gaussians, 49 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8801684477 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 47 RedAO= T EigKep= 1.72D-02 NBF= 22 3 9 13 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 9 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/186638/Gau-731853.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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1513955. 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) = -399.425307524 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0015 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 16 -0.000079555 0.000000000 -0.000056254 2 1 0.000027413 -0.000000000 0.000045613 3 1 0.000052142 -0.000000000 0.000010641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079555 RMS 0.000041039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051778 RMS 0.000050042 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 1 2 3 DE= -1.98D-05 DEPred=-2.02D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 8.4853D-01 4.2998D-02 Trust test= 9.80D-01 RLast= 1.43D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26105 R2 -0.00317 0.26105 A1 0.00534 0.00534 0.17391 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17324 0.25855 0.26422 RFO step: Lambda= 0.00000000D+00 EMin= 1.73235011D-01 Quartic linear search produced a step of 0.02907. Iteration 1 RMS(Cart)= 0.00022503 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53816 0.00005 0.00012 0.00007 0.00020 2.53836 R2 2.53816 0.00005 0.00012 0.00007 0.00020 2.53836 A1 1.61514 -0.00005 -0.00038 0.00007 -0.00031 1.61483 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.770437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3431 -DE/DX = 0.0 ! ! A1 A(2,1,3) 92.5406 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.084264 -0.000000 -0.059584 2 1 0 0.113460 -0.000000 1.268920 3 1 0 1.234169 0.000000 -0.316003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.343137 0.000000 3 H 1.343137 1.941125 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000000 0.103161 2 1 0 -0.000000 0.970563 -0.825291 3 1 0 -0.000000 -0.970563 -0.825291 --------------------------------------------------------------------- Rotational constants (GHZ): 309.1959010 266.1674066 143.0363564 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.85727 -7.94449 -5.90808 -5.90500 -5.89836 Alpha occ. eigenvalues -- -0.74907 -0.45184 -0.37373 -0.26716 Alpha virt. eigenvalues -- -0.00776 0.00739 0.04381 0.05086 0.05694 Alpha virt. eigenvalues -- 0.08989 0.28353 0.29982 0.32359 0.33064 Alpha virt. eigenvalues -- 0.33793 0.36981 0.37824 0.38107 0.55882 Alpha virt. eigenvalues -- 0.65683 0.70949 1.33300 1.42163 1.49156 Alpha virt. eigenvalues -- 1.50199 1.67865 1.69962 1.74554 1.91431 Alpha virt. eigenvalues -- 1.95522 2.13312 2.14514 2.19107 2.21962 Alpha virt. eigenvalues -- 2.22851 2.63311 2.69754 7.84185 17.28425 Alpha virt. eigenvalues -- 17.32654 17.32788 188.99495 Condensed to atoms (all electrons): 1 2 3 1 S 15.628961 0.293475 0.293475 2 H 0.293475 0.611925 -0.013355 3 H 0.293475 -0.013355 0.611925 Mulliken charges: 1 1 S -0.215910 2 H 0.107955 3 H 0.107955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 44.1583 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.1677 Tot= 1.1677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0092 YY= -12.3452 ZZ= -13.6299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6811 YY= 1.9829 ZZ= 0.6982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.5391 XYY= 0.0000 XXY= -0.0000 XXZ= -0.4668 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.2257 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.6784 YYYY= -22.8285 ZZZZ= -25.0216 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.6371 XXZZ= -8.8687 YYZZ= -6.8824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.288016844770D+01 E-N=-9.755819233582D+02 KE= 3.988238486491D+02 Symmetry A1 KE= 3.221424338208D+02 Symmetry A2 KE= 1.965241303975D-34 Symmetry B1 KE= 3.875445257882D+01 Symmetry B2 KE= 3.792696224941D+01 B after Tr= 0.132697 0.000000 0.093831 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S H,1,B1 H,1,B2,2,A1 Variables: B1=1.34313679 B2=1.34313679 A1=92.54060808 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H2S1\BESSELMAN\17-Nov-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2S\\0,1\S,- 0.0842642893,0.,-0.0595838504\H,0.1134595702,0.,1.2689197126\H,1.23416 88348,0.,-0.3160025289\\Version=ES64L-G16RevC.01\State=1-A1\HF=-399.42 53075\RMSD=2.891e-09\RMSF=4.104e-05\Dipole=0.3751099,0.,0.2652427\Quad rupole=0.8374815,-1.9933385,1.1558571,0.,-0.4502511,0.\PG=C02V [C2(S1) ,SGV(H2)]\\@ The archive entry for this job was punched. I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 17 12:47:57 2024. 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-1704971/186638/Gau-731853.chk" --- H2S --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-0.0842642893,0.,-0.0595838504 H,0,0.1134595702,0.,1.2689197126 H,0,1.2341688348,0.,-0.3160025289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3431 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.5406 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 16 0 -0.084264 -0.000000 -0.059584 2 1 0 0.113460 -0.000000 1.268920 3 1 0 1.234169 0.000000 -0.316003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.343137 0.000000 3 H 1.343137 1.941125 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.103161 2 1 0 -0.000000 0.970563 -0.825291 3 1 0 -0.000000 -0.970563 -0.825291 --------------------------------------------------------------------- Rotational constants (GHZ): 309.1959010 266.1674066 143.0363564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 47 basis functions, 72 primitive gaussians, 49 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8801684477 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 47 RedAO= T EigKep= 1.72D-02 NBF= 22 3 9 13 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 9 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/186638/Gau-731853.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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1513955. 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) = -399.425307524 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 47 NOA= 9 NOB= 9 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1513439. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.80D-15 1.11D-08 XBig12= 1.66D+01 2.99D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.80D-15 1.11D-08 XBig12= 2.00D+00 7.74D-01. 9 vectors produced by pass 2 Test12= 3.80D-15 1.11D-08 XBig12= 2.28D-02 5.90D-02. 9 vectors produced by pass 3 Test12= 3.80D-15 1.11D-08 XBig12= 1.47D-04 3.31D-03. 9 vectors produced by pass 4 Test12= 3.80D-15 1.11D-08 XBig12= 8.81D-07 5.40D-04. 6 vectors produced by pass 5 Test12= 3.80D-15 1.11D-08 XBig12= 1.14D-09 1.23D-05. 3 vectors produced by pass 6 Test12= 3.80D-15 1.11D-08 XBig12= 5.16D-13 2.46D-07. InvSVY: IOpt=1 It= 1 EMax= 1.61D-16 Solved reduced A of dimension 54 with 9 vectors. Isotropic polarizability for W= 0.000000 19.84 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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.85727 -7.94449 -5.90808 -5.90500 -5.89836 Alpha occ. eigenvalues -- -0.74907 -0.45184 -0.37373 -0.26716 Alpha virt. eigenvalues -- -0.00776 0.00739 0.04381 0.05086 0.05694 Alpha virt. eigenvalues -- 0.08989 0.28353 0.29982 0.32359 0.33064 Alpha virt. eigenvalues -- 0.33793 0.36981 0.37824 0.38107 0.55882 Alpha virt. eigenvalues -- 0.65683 0.70949 1.33300 1.42163 1.49156 Alpha virt. eigenvalues -- 1.50199 1.67865 1.69962 1.74554 1.91431 Alpha virt. eigenvalues -- 1.95522 2.13312 2.14514 2.19107 2.21962 Alpha virt. eigenvalues -- 2.22851 2.63311 2.69754 7.84185 17.28425 Alpha virt. eigenvalues -- 17.32654 17.32788 188.99495 Condensed to atoms (all electrons): 1 2 3 1 S 15.628961 0.293475 0.293475 2 H 0.293475 0.611925 -0.013355 3 H 0.293475 -0.013355 0.611925 Mulliken charges: 1 1 S -0.215910 2 H 0.107955 3 H 0.107955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 APT charges: 1 1 S -0.105383 2 H 0.052691 3 H 0.052691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 44.1583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.1677 Tot= 1.1677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0092 YY= -12.3452 ZZ= -13.6299 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6811 YY= 1.9829 ZZ= 0.6982 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.5391 XYY= 0.0000 XXY= -0.0000 XXZ= -0.4668 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.2257 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.6784 YYYY= -22.8285 ZZZZ= -25.0216 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.6371 XXZZ= -8.8687 YYZZ= -6.8824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.288016844770D+01 E-N=-9.755819238461D+02 KE= 3.988238488233D+02 Symmetry A1 KE= 3.221424338994D+02 Symmetry A2 KE= 1.960193606864D-34 Symmetry B1 KE= 3.875445262085D+01 Symmetry B2 KE= 3.792696230300D+01 Exact polarizability: 20.461 -0.000 19.955 0.000 -0.000 19.118 Approx polarizability: 26.165 0.000 31.042 0.000 -0.000 28.035 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 --- -51.2368 -42.9135 -38.7928 0.0013 0.0039 0.0053 Low frequencies --- 1214.6738 2678.3329 2692.7276 Diagonal vibrational polarizability: 0.0000000 0.0009186 0.0226703 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 2 3 A1 A1 B2 Frequencies -- 1214.6738 2678.3329 2692.7275 Red. masses -- 1.0395 1.0357 1.0399 Frc consts -- 0.9037 4.3775 4.4426 IR Inten -- 1.1875 0.2693 0.2475 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.03 0.00 0.00 0.03 -0.00 -0.03 0.00 2 1 0.00 0.49 0.51 0.00 0.52 -0.48 0.00 0.51 -0.49 3 1 0.00 -0.49 0.51 -0.00 -0.52 -0.48 0.00 0.51 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 33.98772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.836886 6.780474 12.617360 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.83906 12.77402 6.86466 Rotational constants (GHZ): 309.19590 266.16741 143.03636 Zero-point vibrational energy 39391.4 (Joules/Mol) 9.41478 (Kcal/Mol) Vibrational temperatures: 1747.64 3853.52 3874.23 (Kelvin) Zero-point correction= 0.015003 (Hartree/Particle) Thermal correction to Energy= 0.017852 Thermal correction to Enthalpy= 0.018796 Thermal correction to Gibbs Free Energy= -0.004552 Sum of electronic and zero-point Energies= -399.410304 Sum of electronic and thermal Energies= -399.407456 Sum of electronic and thermal Enthalpies= -399.406512 Sum of electronic and thermal Free Energies= -399.429859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.202 6.159 49.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.501 Rotational 0.889 2.981 12.599 Vibrational 9.425 0.197 0.039 Q Log10(Q) Ln(Q) Total Bot 0.124055D+03 2.093616 4.820728 Total V=0 0.987865D+09 8.994698 20.711056 Vib (Bot) 0.125938D-06 -6.899842 -15.887473 Vib (V=0) 0.100286D+01 0.001240 0.002855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.778820D+07 6.891437 15.868120 Rotational 0.126480D+03 2.102020 4.840081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000079554 0.000000000 -0.000056253 2 1 0.000027412 0.000000000 0.000045612 3 1 0.000052141 -0.000000000 0.000010641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079554 RMS 0.000041038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051776 RMS 0.000050041 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 R2 A1 R1 0.26677 R2 -0.00094 0.26677 A1 0.00860 0.00860 0.17611 ITU= 0 Eigenvalues --- 0.17449 0.26745 0.26771 Angle between quadratic step and forces= 11.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022687 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.42D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53816 0.00005 0.00000 0.00020 0.00020 2.53836 R2 2.53816 0.00005 0.00000 0.00020 0.00020 2.53836 A1 1.61514 -0.00005 0.00000 -0.00031 -0.00031 1.61483 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.768971D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3431 -DE/DX = 0.0 ! ! A1 A(2,1,3) 92.5406 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.459414D+00 0.116771D+01 0.389507D+01 x 0.375110D+00 0.953434D+00 0.318031D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.265243D+00 0.674180D+00 0.224882D+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 0.198445D+02 0.294066D+01 0.327192D+01 aniso 0.117464D+01 0.174064D+00 0.193673D+00 xx 0.193970D+02 0.287433D+01 0.319813D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.204605D+02 0.303194D+01 0.337348D+01 zx -0.394808D+00 -0.585045D-01 -0.650950D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.196761D+02 0.291570D+01 0.324416D+01 ---------------------------------------------------------------------- Dipole orientation: 16 -0.00000000 -0.00000000 -0.19502400 1 -1.83409768 -0.00000000 1.55949741 1 1.83409768 0.00000000 1.55949741 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.459414D+00 0.116771D+01 0.389507D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.459414D+00 0.116771D+01 0.389507D+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 0.198445D+02 0.294066D+01 0.327192D+01 aniso 0.117464D+01 0.174064D+00 0.193673D+00 xx 0.199553D+02 0.295707D+01 0.329018D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.204605D+02 0.303194D+01 0.337348D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.191178D+02 0.283296D+01 0.315210D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H2S1\BESSELMAN\17-Nov-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2S\\0,1\S,-0.0842642893,0.,-0.0595838504\H,0.1134595702,0 .,1.2689197126\H,1.2341688348,0.,-0.3160025289\\Version=ES64L-G16RevC. 01\State=1-A1\HF=-399.4253075\RMSD=5.536e-10\RMSF=4.104e-05\ZeroPoint= 0.0150034\Thermal=0.0178518\ETot=-399.4074557\HTot=-399.4065115\GTot=- 399.4298592\Dipole=0.37511,0.,0.2652428\DipoleDeriv=-0.0012128,0.,0.07 34102,0.,-0.2618138,0.,0.0734102,0.,-0.0531217,0.0320113,0.,-0.0894859 ,0.,0.1309069,0.,-0.0061308,0.,-0.004844,-0.0307984,0.,0.0160758,0.,0. 1309069,0.,-0.0672793,0.,0.0579657\Polar=19.3969583,0.,20.4605126,-0.3 948077,0.,19.6761295\Quadrupole=0.8374815,-1.9933386,1.1558571,0.,-0.4 502511,0.\PG=C02V [C2(S1),SGV(H2)]\NImag=0\\0.29157159,0.,-0.00018837, 0.00852957,0.,0.28554028,-0.03314481,0.,-0.05837758,0.03150569,0.,0.00 009419,0.,0.,-0.00008221,-0.02980119,0.,-0.25541112,0.03164177,0.,0.26 257380,-0.25842678,0.,0.04984801,0.00163912,0.,-0.00184058,0.25678766, 0.,0.00009419,0.,0.,-0.00001197,0.,0.,-0.00008221,0.02127163,0.,-0.030 12915,0.02673581,0.,-0.00716267,-0.04800743,0.,0.03729183\\0.00007955, 0.,0.00005625,-0.00002741,0.,-0.00004561,-0.00005214,0.,-0.00001064\\\ @ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 17 12:48:02 2024.