Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485842/Gau-16030.inp" -scrdir="/scratch/webmo-13362/485842/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16031. 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 16-Jun-2020 ****************************************** -------------------------------------------- #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; ---- SCl2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 2.01 B2 2.01 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) 2.01 estimate D2E/DX2 ! ! R2 R(1,3) 2.01 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 17 0 0.000000 0.000000 2.010000 3 17 0 1.895046 0.000000 -0.670000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.010000 0.000000 3 Cl 2.010000 3.282316 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.789122 2 17 0 -0.000000 1.641158 -0.371352 3 17 0 -0.000000 -1.641158 -0.371352 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1033047 2.6829030 2.3191158 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 156 primitive gaussians, 57 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 189.8128731826 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= 57 RedAO= T EigKep= 1.48D-02 NBF= 24 6 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 9 18 ExpMin= 1.17D-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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2253432. 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) = -1318.55222445 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58545-101.58545 -88.97500 -9.50362 -9.50360 Alpha occ. eigenvalues -- -8.03517 -7.26828 -7.26827 -7.25789 -7.25787 Alpha occ. eigenvalues -- -7.25607 -7.25607 -6.00209 -5.99818 -5.98532 Alpha occ. eigenvalues -- -0.93265 -0.86599 -0.68669 -0.48863 -0.43703 Alpha occ. eigenvalues -- -0.41201 -0.35821 -0.35207 -0.34964 -0.25471 Alpha virt. eigenvalues -- -0.10617 -0.06917 0.25838 0.26988 0.31863 Alpha virt. eigenvalues -- 0.34361 0.36270 0.37436 0.40379 0.43910 Alpha virt. eigenvalues -- 0.44131 0.48187 0.48349 0.55462 0.61427 Alpha virt. eigenvalues -- 0.62020 0.65578 0.73785 0.74435 0.83315 Alpha virt. eigenvalues -- 0.83461 0.83978 0.84074 0.85340 0.92935 Alpha virt. eigenvalues -- 0.93107 0.97346 1.21622 1.26288 3.77779 Alpha virt. eigenvalues -- 4.19085 4.20507 Condensed to atoms (all electrons): 1 2 3 1 S 15.767873 0.027148 0.027148 2 Cl 0.027148 17.099782 -0.038015 3 Cl 0.027148 -0.038015 17.099782 Mulliken charges: 1 1 S 0.177830 2 Cl -0.088915 3 Cl -0.088915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.177830 2 Cl -0.088915 3 Cl -0.088915 Electronic spatial extent (au): = 463.2411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.3505 Tot= 0.3505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1321 YY= -36.9585 ZZ= -36.7512 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5182 YY= 0.6554 ZZ= 0.8628 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9473 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5858 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.4855 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.1144 YYYY= -422.8347 ZZZZ= -106.5896 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -83.8503 XXZZ= -27.4995 YYZZ= -86.0502 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.898128731826D+02 E-N=-3.512750926441D+03 KE= 1.314818482725D+03 Symmetry A1 KE= 7.339809807276D+02 Symmetry A2 KE= 4.583949626053D+01 Symmetry B1 KE= 8.487527411394D+01 Symmetry B2 KE= 4.501227316234D+02 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 -0.025164395 0.000000000 -0.017793914 2 17 0.004636148 -0.000000000 0.020134368 3 17 0.020528247 -0.000000000 -0.002340454 ------------------------------------------------------------------- Cartesian Forces: Max 0.025164395 RMS 0.014156441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020134368 RMS 0.019329489 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 0.33469 R2 0.00000 0.33469 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.33469 0.33469 RFO step: Lambda=-3.61926711D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06946095 RMS(Int)= 0.00160643 Iteration 2 RMS(Cart)= 0.00314530 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.83D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79835 0.02013 0.00000 0.05951 0.05951 3.85786 R2 3.79835 0.02013 0.00000 0.05951 0.05951 3.85786 A1 1.91063 -0.01761 0.00000 -0.06943 -0.06943 1.84120 Item Value Threshold Converged? Maximum Force 0.020134 0.000450 NO RMS Force 0.019329 0.000300 NO Maximum Displacement 0.077487 0.001800 NO RMS Displacement 0.071610 0.001200 NO Predicted change in Energy=-1.831174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.041004 -0.000000 -0.028994 2 17 0 0.029856 -0.000000 2.011269 3 17 0 1.906195 0.000000 -0.642275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.041493 0.000000 3 Cl 2.041493 3.249914 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.840346 2 17 0 0.000000 1.624957 -0.395457 3 17 0 -0.000000 -1.624957 -0.395457 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0817616 2.7366676 2.3163528 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 156 primitive gaussians, 57 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 188.0680005202 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= 57 RedAO= T EigKep= 1.48D-02 NBF= 24 6 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485842/Gau-16031.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) ExpMin= 1.17D-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=2253432. 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) = -1318.55459371 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0029 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 -0.008973576 0.000000000 -0.006345277 2 17 0.001018963 -0.000000000 0.008076883 3 17 0.007954613 -0.000000000 -0.001731606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973576 RMS 0.005305514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008107384 RMS 0.006820689 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= -2.37D-03 DEPred=-1.83D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2733D-01 Trust test= 1.29D+00 RLast= 1.09D-01 DXMaxT set to 3.27D-01 The second derivative matrix: R1 R2 A1 R1 0.28263 R2 -0.05206 0.28263 A1 0.02441 0.02441 0.25446 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20598 0.27904 0.33469 RFO step: Lambda=-1.04253475D-04 EMin= 2.05982554D-01 Quartic linear search produced a step of 0.51380. Iteration 1 RMS(Cart)= 0.02702494 RMS(Int)= 0.00017561 Iteration 2 RMS(Cart)= 0.00037561 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85786 0.00811 0.03058 0.00897 0.03955 3.89741 R2 3.85786 0.00811 0.03058 0.00897 0.03955 3.89741 A1 1.84120 -0.00285 -0.03567 0.01461 -0.02106 1.82014 Item Value Threshold Converged? Maximum Force 0.008107 0.000450 NO RMS Force 0.006821 0.000300 NO Maximum Displacement 0.030742 0.001800 NO RMS Displacement 0.027141 0.001200 NO Predicted change in Energy=-3.248403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.057272 -0.000000 -0.040498 2 17 0 0.036016 -0.000000 2.019812 3 17 0 1.916302 0.000000 -0.639314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.062420 0.000000 3 Cl 2.062420 3.256751 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.860669 2 17 0 -0.000000 1.628375 -0.405021 3 17 0 -0.000000 -1.628375 -0.405021 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3779243 2.7251896 2.2909611 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 156 primitive gaussians, 57 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 186.5384091743 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= 57 RedAO= T EigKep= 1.49D-02 NBF= 24 6 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485842/Gau-16031.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) ExpMin= 1.17D-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=2253432. 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) = -1318.55496555 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 16 -0.000593519 0.000000000 -0.000419681 2 17 -0.000251899 -0.000000000 0.000985761 3 17 0.000845418 -0.000000000 -0.000566080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985761 RMS 0.000537355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154529 RMS 0.001037270 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.72D-04 DEPred=-3.25D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 5.5050D-01 1.7928D-01 Trust test= 1.14D+00 RLast= 5.98D-02 DXMaxT set to 3.27D-01 The second derivative matrix: R1 R2 A1 R1 0.26305 R2 -0.07164 0.26305 A1 0.02068 0.02068 0.26763 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18148 0.27755 0.33469 RFO step: Lambda=-9.01967803D-06 EMin= 1.81484731D-01 Quartic linear search produced a step of 0.08555. Iteration 1 RMS(Cart)= 0.00664813 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89741 0.00097 0.00338 0.00149 0.00487 3.90228 R2 3.89741 0.00097 0.00338 0.00149 0.00487 3.90228 A1 1.82014 0.00115 -0.00180 0.00530 0.00350 1.82364 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.007020 0.001800 NO RMS Displacement 0.006654 0.001200 NO Predicted change in Energy=-6.637684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.056579 -0.000000 -0.040008 2 17 0 0.033216 -0.000000 2.023037 3 17 0 1.918409 0.000000 -0.643029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.064997 0.000000 3 Cl 2.064997 3.265250 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.859804 2 17 0 0.000000 1.632625 -0.404613 3 17 0 -0.000000 -1.632625 -0.404613 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4068920 2.7110214 2.2816679 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 156 primitive gaussians, 57 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 186.2419916203 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= 57 RedAO= T EigKep= 1.49D-02 NBF= 24 6 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485842/Gau-16031.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2253432. 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) = -1318.55497312 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -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 16 0.000006425 0.000000000 0.000004543 2 17 -0.000061469 -0.000000000 0.000080115 3 17 0.000055044 -0.000000000 -0.000084658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084658 RMS 0.000047674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253237 RMS 0.000159269 Search for a local minimum. Step number 4 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 4 DE= -7.56D-06 DEPred=-6.64D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-03 DXNew= 5.5050D-01 2.3175D-02 Trust test= 1.14D+00 RLast= 7.73D-03 DXMaxT set to 3.27D-01 The second derivative matrix: R1 R2 A1 R1 0.25732 R2 -0.07737 0.25732 A1 0.00562 0.00562 0.24192 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17894 0.24292 0.33469 RFO step: Lambda=-9.52836910D-08 EMin= 1.78943862D-01 Quartic linear search produced a step of 0.13925. Iteration 1 RMS(Cart)= 0.00141648 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.23D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90228 0.00008 0.00068 -0.00027 0.00040 3.90268 R2 3.90228 0.00008 0.00068 -0.00027 0.00040 3.90268 A1 1.82364 0.00025 0.00049 0.00054 0.00103 1.82467 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-1.609701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.056192 -0.000000 -0.039734 2 17 0 0.032549 -0.000000 2.023570 3 17 0 1.918690 0.000000 -0.643836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.065211 0.000000 3 Cl 2.065211 3.266892 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.859320 2 17 0 -0.000000 1.633446 -0.404386 3 17 0 -0.000000 -1.633446 -0.404386 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4231149 2.7082962 2.2801430 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 156 primitive gaussians, 57 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 186.2039990400 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= 57 RedAO= T EigKep= 1.49D-02 NBF= 24 6 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485842/Gau-16031.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2253432. 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) = -1318.55497328 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 16 0.000008284 0.000000000 0.000005858 2 17 -0.000003314 -0.000000000 -0.000004100 3 17 -0.000004970 -0.000000000 -0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008284 RMS 0.000004197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012233 RMS 0.000007865 Search for a local minimum. Step number 5 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 5 DE= -1.66D-07 DEPred=-1.61D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.18D-03 DXMaxT set to 3.27D-01 The second derivative matrix: R1 R2 A1 R1 0.25651 R2 -0.07818 0.25651 A1 0.00818 0.00818 0.23308 ITU= 0 1 1 1 Eigenvalues --- 0.17599 0.23542 0.33469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02446 -0.02446 Iteration 1 RMS(Cart)= 0.00006002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.51D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90268 -0.00000 0.00001 -0.00004 -0.00003 3.90266 R2 3.90268 -0.00000 0.00001 -0.00004 -0.00003 3.90266 A1 1.82467 0.00001 0.00003 0.00003 0.00005 1.82472 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-4.435697D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0652 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.5458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.056192 -0.000000 -0.039734 2 17 0 0.032549 -0.000000 2.023570 3 17 0 1.918690 0.000000 -0.643836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.065211 0.000000 3 Cl 2.065211 3.266892 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.859320 2 17 0 0.000000 1.633446 -0.404386 3 17 0 -0.000000 -1.633446 -0.404386 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4231149 2.7082962 2.2801430 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58534-101.58534 -88.98297 -9.50245 -9.50243 Alpha occ. eigenvalues -- -8.04163 -7.26736 -7.26735 -7.25662 -7.25661 Alpha occ. eigenvalues -- -7.25502 -7.25501 -6.00844 -6.00509 -5.99188 Alpha occ. eigenvalues -- -0.91854 -0.85601 -0.69321 -0.47863 -0.43492 Alpha occ. eigenvalues -- -0.40489 -0.35388 -0.35328 -0.34611 -0.26259 Alpha virt. eigenvalues -- -0.11653 -0.09465 0.26592 0.27813 0.31718 Alpha virt. eigenvalues -- 0.34116 0.36429 0.38100 0.40674 0.43778 Alpha virt. eigenvalues -- 0.44010 0.47321 0.48381 0.56103 0.62512 Alpha virt. eigenvalues -- 0.64100 0.66245 0.71030 0.73317 0.83673 Alpha virt. eigenvalues -- 0.83760 0.84161 0.84204 0.85727 0.90521 Alpha virt. eigenvalues -- 0.91964 0.94913 1.18549 1.23192 3.78151 Alpha virt. eigenvalues -- 4.18071 4.20695 Condensed to atoms (all electrons): 1 2 3 1 S 15.684209 0.056988 0.056988 2 Cl 0.056988 17.085418 -0.041497 3 Cl 0.056988 -0.041497 17.085418 Mulliken charges: 1 1 S 0.201816 2 Cl -0.100908 3 Cl -0.100908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.201816 2 Cl -0.100908 3 Cl -0.100908 Electronic spatial extent (au): = 469.9941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6069 Tot= 0.6069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2905 YY= -37.3182 ZZ= -36.3624 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6335 YY= 0.3388 ZZ= 1.2947 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.5141 XYY= 0.0000 XXY= -0.0000 XXZ= -1.6215 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.7952 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.4498 YYYY= -424.0047 ZZZZ= -117.0716 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -83.5040 XXZZ= -29.7206 YYZZ= -86.3496 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.862039990400D+02 E-N=-3.505416557705D+03 KE= 1.314656591651D+03 Symmetry A1 KE= 7.339006359227D+02 Symmetry A2 KE= 4.584499634398D+01 Symmetry B1 KE= 8.483102233528D+01 Symmetry B2 KE= 4.500799370489D+02 B after Tr= -0.002124 0.000000 -0.001502 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S Cl,1,B1 Cl,1,B2,2,A1 Variables: B1=2.06521144 B2=2.06521144 A1=104.54578318 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\Cl2S1\CESCHWARZ\16-Jun-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl2\\0,1\S,-0.05619 21512,0.,-0.0397338511\Cl,0.0325485729,0.,2.0235701435\Cl,1.9186897519 ,0.,-0.6438362924\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1318.554973 3\RMSD=2.422e-09\RMSF=4.197e-06\Dipole=-0.1949635,0.,-0.13786\Quadrupo le=0.7256708,-1.214468,0.4887973,0.,0.3349898,0.\PG=C02V [C2(S1),SGV(C l2)]\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 14.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:10:10 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-13362/485842/Gau-16031.chk" ---- SCl2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-0.0561921512,0.,-0.0397338511 Cl,0,0.0325485729,0.,2.0235701435 Cl,0,1.9186897519,0.,-0.6438362924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0652 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.5458 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 -0.056192 -0.000000 -0.039734 2 17 0 0.032549 -0.000000 2.023570 3 17 0 1.918690 0.000000 -0.643836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Cl 2.065211 0.000000 3 Cl 2.065211 3.266892 0.000000 Stoichiometry Cl2S Framework group C2V[C2(S),SGV(Cl2)] 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 0.859320 2 17 0 -0.000000 1.633446 -0.404386 3 17 0 -0.000000 -1.633446 -0.404386 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4231149 2.7082962 2.2801430 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 156 primitive gaussians, 57 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 186.2039990400 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= 57 RedAO= T EigKep= 1.49D-02 NBF= 24 6 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485842/Gau-16031.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2253432. 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) = -1318.55497328 A.U. after 1 cycles NFock= 1 Conv=0.37D-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 57 NBasis= 57 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 57 NOA= 25 NOB= 25 NVA= 32 NVB= 32 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=2252890. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.89D-15 1.11D-08 XBig12= 7.68D+01 5.62D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.89D-15 1.11D-08 XBig12= 1.24D+01 1.37D+00. 9 vectors produced by pass 2 Test12= 8.89D-15 1.11D-08 XBig12= 5.86D-01 3.02D-01. 9 vectors produced by pass 3 Test12= 8.89D-15 1.11D-08 XBig12= 6.63D-03 2.18D-02. 9 vectors produced by pass 4 Test12= 8.89D-15 1.11D-08 XBig12= 6.85D-05 2.71D-03. 9 vectors produced by pass 5 Test12= 8.89D-15 1.11D-08 XBig12= 9.33D-07 4.54D-04. 5 vectors produced by pass 6 Test12= 8.89D-15 1.11D-08 XBig12= 1.52D-09 1.18D-05. 2 vectors produced by pass 7 Test12= 8.89D-15 1.11D-08 XBig12= 2.09D-12 3.96D-07. 1 vectors produced by pass 8 Test12= 8.89D-15 1.11D-08 XBig12= 3.46D-15 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 36.25 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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58534-101.58534 -88.98297 -9.50245 -9.50243 Alpha occ. eigenvalues -- -8.04163 -7.26736 -7.26735 -7.25662 -7.25661 Alpha occ. eigenvalues -- -7.25502 -7.25501 -6.00844 -6.00509 -5.99188 Alpha occ. eigenvalues -- -0.91854 -0.85601 -0.69321 -0.47863 -0.43492 Alpha occ. eigenvalues -- -0.40489 -0.35388 -0.35328 -0.34611 -0.26259 Alpha virt. eigenvalues -- -0.11653 -0.09465 0.26592 0.27813 0.31718 Alpha virt. eigenvalues -- 0.34116 0.36429 0.38100 0.40674 0.43778 Alpha virt. eigenvalues -- 0.44010 0.47321 0.48381 0.56103 0.62512 Alpha virt. eigenvalues -- 0.64100 0.66245 0.71030 0.73317 0.83673 Alpha virt. eigenvalues -- 0.83760 0.84161 0.84204 0.85727 0.90521 Alpha virt. eigenvalues -- 0.91964 0.94913 1.18549 1.23192 3.78151 Alpha virt. eigenvalues -- 4.18071 4.20695 Condensed to atoms (all electrons): 1 2 3 1 S 15.684209 0.056988 0.056988 2 Cl 0.056988 17.085418 -0.041497 3 Cl 0.056988 -0.041497 17.085418 Mulliken charges: 1 1 S 0.201816 2 Cl -0.100908 3 Cl -0.100908 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.201816 2 Cl -0.100908 3 Cl -0.100908 APT charges: 1 1 S 0.626069 2 Cl -0.313034 3 Cl -0.313034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.626069 2 Cl -0.313034 3 Cl -0.313034 Electronic spatial extent (au): = 469.9941 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6069 Tot= 0.6069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2905 YY= -37.3182 ZZ= -36.3624 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6335 YY= 0.3388 ZZ= 1.2947 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5141 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6215 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7952 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.4498 YYYY= -424.0047 ZZZZ= -117.0716 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -83.5040 XXZZ= -29.7206 YYZZ= -86.3496 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.862039990400D+02 E-N=-3.505416557607D+03 KE= 1.314656591608D+03 Symmetry A1 KE= 7.339006359031D+02 Symmetry A2 KE= 4.584499633775D+01 Symmetry B1 KE= 8.483102233142D+01 Symmetry B2 KE= 4.500799370361D+02 Exact polarizability: 18.349 -0.000 57.503 0.000 -0.000 32.899 Approx polarizability: 24.822 0.000 97.304 0.000 0.000 55.567 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 --- -10.7973 -6.5384 -6.3234 -0.0053 -0.0040 0.0006 Low frequencies --- 194.6800 483.5179 496.6664 Diagonal vibrational polarizability: 0.0000000 9.2609688 2.0080925 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 B2 A1 Frequencies -- 194.6800 483.5178 496.6664 Red. masses -- 34.3652 33.1724 33.4068 Frc consts -- 0.7674 4.5693 4.8553 IR Inten -- 0.8971 80.4541 12.5681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.45 0.00 0.77 0.00 0.00 -0.00 0.72 2 17 0.00 0.60 0.21 -0.00 -0.35 0.27 -0.00 0.36 -0.33 3 17 -0.00 -0.60 0.21 -0.00 -0.35 -0.27 -0.00 -0.36 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Molecular mass: 101.90978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 125.128394 666.375116 791.503510 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) 0.69220 0.12998 0.10943 Rotational constants (GHZ): 14.42311 2.70830 2.28014 Zero-point vibrational energy 7027.2 (Joules/Mol) 1.67955 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.10 695.67 714.59 (Kelvin) Zero-point correction= 0.002677 (Hartree/Particle) Thermal correction to Energy= 0.006541 Thermal correction to Enthalpy= 0.007486 Thermal correction to Gibbs Free Energy= -0.024652 Sum of electronic and zero-point Energies= -1318.552297 Sum of electronic and thermal Energies= -1318.548432 Sum of electronic and thermal Enthalpies= -1318.547488 Sum of electronic and thermal Free Energies= -1318.579626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.105 10.353 67.640 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.774 Rotational 0.889 2.981 24.315 Vibrational 2.327 4.391 3.550 Vibration 1 0.635 1.847 2.183 Vibration 2 0.840 1.287 0.701 Vibration 3 0.852 1.257 0.667 Q Log10(Q) Ln(Q) Total Bot 0.218396D+12 11.339245 26.109578 Total V=0 0.371849D+13 12.570366 28.944338 Vib (Bot) 0.117460D+00 -0.930112 -2.141661 Vib (Bot) 1 0.102628D+01 0.011265 0.025938 Vib (Bot) 2 0.344850D+00 -0.462370 -1.064647 Vib (Bot) 3 0.331890D+00 -0.479006 -1.102953 Vib (V=0) 0.199990D+01 0.301009 0.693099 Vib (V=0) 1 0.164160D+01 0.215267 0.495670 Vib (V=0) 2 0.110739D+01 0.044300 0.102005 Vib (V=0) 3 0.110013D+01 0.041442 0.095424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.404369D+08 7.606778 17.515253 Rotational 0.459811D+05 4.662579 10.735986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008288 0.000000000 0.000005860 2 17 -0.000003315 0.000000000 -0.000004102 3 17 -0.000004972 -0.000000000 -0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008288 RMS 0.000004199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012239 RMS 0.000007869 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 0.15271 R2 0.02208 0.15271 A1 0.01046 0.01046 0.22503 ITU= 0 Eigenvalues --- 0.13063 0.17076 0.22907 Angle between quadratic step and forces= 8.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90268 -0.00000 0.00000 -0.00003 -0.00003 3.90266 R2 3.90268 -0.00000 0.00000 -0.00003 -0.00003 3.90266 A1 1.82467 0.00001 0.00000 0.00006 0.00006 1.82473 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-4.658990D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0652 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.5458 -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 0.238781D+00 0.606919D+00 0.202447D+01 x -0.194963D+00 -0.495548D+00 -0.165297D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.137860D+00 -0.350405D+00 -0.116883D+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 0.362502D+02 0.537173D+01 0.597685D+01 aniso 0.342787D+02 0.507958D+01 0.565179D+01 xx 0.411000D+02 0.609039D+01 0.677648D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.183492D+02 0.271907D+01 0.302537D+01 zx -0.115985D+02 -0.171872D+01 -0.191234D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.493014D+02 0.730571D+01 0.812870D+01 ---------------------------------------------------------------------- Dipole orientation: 16 0.00000000 0.00000000 0.13005293 17 -3.08676591 0.00000000 -2.25800458 17 3.08676591 -0.00000000 -2.25800458 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.238781D+00 0.606919D+00 0.202447D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.238781D+00 0.606919D+00 0.202447D+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 0.362502D+02 0.537173D+01 0.597685D+01 aniso 0.342787D+02 0.507958D+01 0.565179D+01 xx 0.575028D+02 0.852103D+01 0.948093D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.183492D+02 0.271907D+01 0.302537D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.328986D+02 0.487507D+01 0.542425D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\Cl2S1\CESCHWARZ\16-Jun-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\SCl2\\0,1\S,-0.0561921512,0.,-0.0397338511\Cl,0.0325485729,0.,2.02 35701435\Cl,1.9186897519,0.,-0.6438362924\\Version=ES64L-G16RevC.01\St ate=1-A1\HF=-1318.5549733\RMSD=3.686e-10\RMSF=4.199e-06\ZeroPoint=0.00 26765\Thermal=0.0065414\ETot=-1318.5484319\HTot=-1318.5474877\GTot=-13 18.5796255\Dipole=-0.1949635,0.,-0.13786\DipoleDeriv=0.7686449,0.,-0.3 407322,0.,0.0999825,0.,-0.3407322,0.,1.0095789,-0.1085451,0.,-0.079685 9,0.,-0.0499913,0.,0.2254141,0.,-0.7805668,-0.6600998,0.,0.4204181,0., -0.0499913,0.,0.1153181,0.,-0.2290121\Polar=41.1000185,0.,18.3491835,- 11.5985115,0.,49.3014047\Quadrupole=0.7256707,-1.2144681,0.4887974,0., 0.3349896,0.\PG=C02V [C2(S1),SGV(Cl2)]\NImag=0\\0.15946098,0.,-0.00009 680,-0.00279189,0.,0.16143515,-0.01741183,0.,-0.01778793,0.01478058,0. ,0.00004840,0.,0.,-0.00005249,-0.02348612,0.,-0.14303623,0.00325611,0. ,0.15269514,-0.14204915,0.,0.02057982,0.00263126,0.,0.02023001,0.13941 789,0.,0.00004840,0.,0.,0.00000409,0.,0.,-0.00005249,0.02627802,0.,-0. 01839892,0.01453182,0.,-0.00965891,-0.04080984,0.,0.02805783\\-0.00000 829,0.,-0.00000586,0.00000332,0.,0.00000410,0.00000497,0.,0.00000176\\ \@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:10:20 2020.