Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379098/Gau-30737.inp" -scrdir="/scratch/webmo-13362/379098/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30738. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ----------------------- O2SCl(-1) leaving group ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.58355 B2 1.58355 B3 3.19293 A1 103.95612 A2 117.30214 D1 131.31256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5836 estimate D2E/DX2 ! ! R2 R(1,3) 1.5836 estimate D2E/DX2 ! ! R3 R(1,4) 3.1929 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.9561 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.3021 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.3021 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -124.882 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 8 0 0.000000 0.000000 1.583554 3 8 0 1.536808 0.000000 -0.381919 4 17 0 -1.873051 -2.131106 -1.464543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.583554 0.000000 3 O 1.583554 2.494968 0.000000 4 Cl 3.192933 4.164232 4.164232 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739363 -0.506396 0.000000 2 8 0 0.739363 -1.481807 1.247484 3 8 0 0.739363 -1.481807 -1.247484 4 17 0 -1.391743 1.871250 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1853728 1.6649971 1.4519144 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 178.7664553279 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 1.12D-02 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4179031. 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. EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1008.85059480 A.U. after 18 cycles NFock= 18 Conv=0.25D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.27573 -88.90340 -19.01992 -19.01991 -9.18772 Alpha occ. eigenvalues -- -7.94124 -6.94785 -6.94453 -6.94450 -5.90503 Alpha occ. eigenvalues -- -5.90440 -5.90048 -0.89383 -0.80398 -0.52303 Alpha occ. eigenvalues -- -0.48821 -0.29233 -0.28152 -0.27368 -0.15528 Alpha occ. eigenvalues -- -0.15455 -0.13902 -0.06779 -0.06370 -0.06362 Alpha virt. eigenvalues -- 0.02261 0.16972 0.21251 0.40351 0.47318 Alpha virt. eigenvalues -- 0.50445 0.51287 0.62785 0.68380 0.68644 Alpha virt. eigenvalues -- 0.74180 0.80968 0.80977 0.88124 0.92503 Alpha virt. eigenvalues -- 0.96548 1.09295 1.12143 1.12147 1.12833 Alpha virt. eigenvalues -- 1.13267 1.14073 1.14087 1.15248 1.18395 Alpha virt. eigenvalues -- 1.23126 1.24862 1.40817 1.46599 1.94321 Alpha virt. eigenvalues -- 1.94933 1.95595 1.95854 2.00892 2.08662 Alpha virt. eigenvalues -- 2.11501 2.22641 2.63094 2.80742 3.68636 Alpha virt. eigenvalues -- 3.71117 4.08677 4.48502 Condensed to atoms (all electrons): 1 2 3 4 1 S 14.652587 0.234839 0.234839 0.039350 2 O 0.234839 8.366353 -0.056183 -0.001598 3 O 0.234839 -0.056183 8.366353 -0.001598 4 Cl 0.039350 -0.001598 -0.001598 17.715411 Mulliken charges: 1 1 S 0.838385 2 O -0.543410 3 O -0.543410 4 Cl -0.751565 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.838385 2 O -0.543410 3 O -0.543410 4 Cl -0.751565 Electronic spatial extent (au): = 730.5151 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8216 Y= -2.3074 Z= 0.0000 Tot= 4.4641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5944 YY= -57.6544 ZZ= -44.1651 XY= 12.3734 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2102 YY= -8.8498 ZZ= 4.6395 XY= 12.3734 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4707 YYY= -24.4740 ZZZ= 0.0000 XYY= 13.8171 XXY= -15.5388 XXZ= 0.0000 XZZ= -0.9100 YZZ= 4.0056 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.7248 YYYY= -572.3694 ZZZZ= -155.4011 XXXY= 181.3181 XXXZ= 0.0000 YYYX= 201.8944 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -157.3262 XXZZ= -75.1238 YYZZ= -122.6326 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 62.2175 N-N= 1.787664553279D+02 E-N=-2.762450059161D+03 KE= 1.004322293382D+03 Symmetry A' KE= 8.455285566096D+02 Symmetry A" KE= 1.587937367724D+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 0.091208702 -0.000904132 0.071316312 2 8 -0.021309038 -0.002491016 -0.073958088 3 8 -0.076914185 -0.002491016 -0.002842895 4 17 0.007014521 0.005886165 0.005484672 ------------------------------------------------------------------- Cartesian Forces: Max 0.091208702 RMS 0.045989085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073954448 RMS 0.044210082 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 R3 A1 A2 R1 0.54534 R2 0.00000 0.54534 R3 0.00000 0.00000 0.02780 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.02780 0.04992 0.25000 0.25000 0.54534 Eigenvalues --- 0.54534 RFO step: Lambda=-3.18814210D-02 EMin= 2.78014272D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.13404309 RMS(Int)= 0.00652871 Iteration 2 RMS(Cart)= 0.00774300 RMS(Int)= 0.00023980 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.00023914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023914 ClnCor: largest displacement from symmetrization is 1.20D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99248 -0.07395 0.00000 -0.12111 -0.12111 2.87137 R2 2.99248 -0.07395 0.00000 -0.12111 -0.12111 2.87137 R3 6.03377 -0.01056 0.00000 -0.16730 -0.16730 5.86647 A1 1.81438 0.03818 0.00000 0.16510 0.16551 1.97989 A2 2.04731 -0.02251 0.00000 -0.05101 -0.05072 1.99658 A3 2.04731 -0.02251 0.00000 -0.05101 -0.05072 1.99658 D1 -2.17960 -0.01268 0.00000 -0.14646 -0.14620 -2.32580 Item Value Threshold Converged? Maximum Force 0.073954 0.000450 NO RMS Force 0.044210 0.000300 NO Maximum Displacement 0.147211 0.001800 NO RMS Displacement 0.131384 0.001200 NO Predicted change in Energy=-1.765600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.048413 -0.022116 0.037854 2 8 0 -0.077191 -0.023547 1.552119 3 8 0 1.487685 -0.023547 -0.449250 4 17 0 -1.795150 -2.061898 -1.403632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.519466 0.000000 3 O 1.519466 2.540534 0.000000 4 Cl 3.104403 3.980292 3.980292 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.709072 -0.538439 0.000000 2 8 0 0.709072 -1.372225 1.270267 3 8 0 0.709072 -1.372225 -1.270267 4 17 0 -1.334724 1.798272 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1122487 1.8245130 1.5561201 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 185.0140912526 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 1.03D-02 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000469 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4179031. 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) = -1008.87177322 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0043 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 0.028665424 0.005207137 0.022413566 2 8 0.000262574 -0.004337076 -0.036063102 3 8 -0.034935218 -0.004337076 0.008952475 4 17 0.006007220 0.003467015 0.004697060 ------------------------------------------------------------------- Cartesian Forces: Max 0.036063102 RMS 0.018394318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035953149 RMS 0.020490538 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= -2.12D-02 DEPred=-1.77D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0006D+00 Trust test= 1.20D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44646 R2 -0.09889 0.44646 R3 -0.00725 -0.00725 0.02727 A1 0.04844 0.04844 0.00364 0.23052 A2 -0.00704 -0.00704 -0.00060 -0.00031 0.25282 A3 -0.00704 -0.00704 -0.00060 -0.00031 0.00282 D1 0.04003 0.04003 0.00266 -0.03237 0.01413 A3 D1 A3 0.25282 D1 0.01413 0.02437 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02648 0.06017 0.22799 0.25000 0.37503 Eigenvalues --- 0.54534 RFO step: Lambda=-1.01693150D-02 EMin= 2.64780988D-02 Quartic linear search produced a step of 0.45882. Iteration 1 RMS(Cart)= 0.18239942 RMS(Int)= 0.02119419 Iteration 2 RMS(Cart)= 0.02038668 RMS(Int)= 0.01276847 Iteration 3 RMS(Cart)= 0.00044897 RMS(Int)= 0.01276415 Iteration 4 RMS(Cart)= 0.00001595 RMS(Int)= 0.01276414 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.01276414 ClnCor: largest displacement from symmetrization is 1.05D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87137 -0.03595 -0.05557 -0.07541 -0.13097 2.74040 R2 2.87137 -0.03595 -0.05557 -0.07541 -0.13097 2.74040 R3 5.86647 -0.00803 -0.07676 -0.13513 -0.21189 5.65458 A1 1.97989 0.00760 0.07594 -0.07212 -0.01926 1.96063 A2 1.99658 -0.00923 -0.02327 -0.09345 -0.12731 1.86927 A3 1.99658 -0.00923 -0.02327 -0.09345 -0.12731 1.86927 D1 -2.32580 0.00782 -0.06708 0.30570 0.21904 -2.10676 Item Value Threshold Converged? Maximum Force 0.035953 0.000450 NO RMS Force 0.020491 0.000300 NO Maximum Displacement 0.240040 0.001800 NO RMS Displacement 0.200539 0.001200 NO Predicted change in Energy=-7.408738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.033096 0.084843 0.025878 2 8 0 -0.092601 -0.114763 1.456723 3 8 0 1.391388 -0.114763 -0.441198 4 17 0 -1.668126 -1.986424 -1.304312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.450158 0.000000 3 O 1.450158 2.409217 0.000000 4 Cl 2.992275 3.688998 3.688998 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.881522 -0.284674 0.000000 2 8 0 0.881522 -1.092063 1.204609 3 8 0 0.881522 -1.092063 -1.204609 4 17 0 -1.659336 1.295753 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5743021 2.0594345 1.7704532 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 194.5946444165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 8.79D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991684 0.000000 0.000000 -0.128698 Ang= -14.79 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4179031. 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) = -1008.87650108 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0040 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 -0.024291031 0.002566256 -0.018993218 2 8 -0.012743966 -0.004080860 0.035927222 3 8 0.031793104 -0.004080860 -0.021032654 4 17 0.005241894 0.005595465 0.004098650 ------------------------------------------------------------------- Cartesian Forces: Max 0.035927222 RMS 0.018194831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037120808 RMS 0.021506086 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 2 3 DE= -4.73D-03 DEPred=-7.41D-03 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 8.4853D-01 1.1999D+00 Trust test= 6.38D-01 RLast= 4.00D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.59982 R2 0.05447 0.59982 R3 -0.01654 -0.01654 0.02661 A1 0.01414 0.01414 -0.00180 0.19190 A2 -0.06421 -0.06421 -0.00643 -0.04474 0.20343 A3 -0.06421 -0.06421 -0.00643 -0.04474 -0.04657 D1 -0.03179 -0.03179 0.00130 -0.05150 -0.00259 A3 D1 A3 0.20343 D1 -0.00259 0.03125 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02430 0.08933 0.21134 0.25000 0.54534 Eigenvalues --- 0.68604 RFO step: Lambda=-5.32733838D-03 EMin= 2.43030746D-02 Quartic linear search produced a step of -0.28233. Iteration 1 RMS(Cart)= 0.08385541 RMS(Int)= 0.03428711 Iteration 2 RMS(Cart)= 0.02946248 RMS(Int)= 0.00364391 Iteration 3 RMS(Cart)= 0.00001264 RMS(Int)= 0.00364389 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00364389 ClnCor: largest displacement from symmetrization is 1.00D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74040 0.03712 0.03698 0.00300 0.03998 2.78038 R2 2.74040 0.03712 0.03698 0.00300 0.03998 2.78038 R3 5.65458 -0.00868 0.05982 -0.34997 -0.29015 5.36443 A1 1.96063 0.01451 0.00544 0.03853 0.05055 2.01119 A2 1.86927 -0.00773 0.03594 -0.05792 -0.01899 1.85028 A3 1.86927 -0.00773 0.03594 -0.05792 -0.01899 1.85028 D1 -2.10676 -0.00873 -0.06184 0.01724 -0.03896 -2.14572 Item Value Threshold Converged? Maximum Force 0.037121 0.000450 NO RMS Force 0.021506 0.000300 NO Maximum Displacement 0.151744 0.001800 NO RMS Displacement 0.110566 0.001200 NO Predicted change in Energy=-3.473866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.017193 0.062482 0.013443 2 8 0 -0.148135 -0.139679 1.461393 3 8 0 1.382527 -0.139679 -0.496219 4 17 0 -1.587826 -1.914230 -1.241525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.471313 0.000000 3 O 1.471313 2.484990 0.000000 4 Cl 2.838736 3.539422 3.539422 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.844186 -0.249950 0.000000 2 8 0 0.844186 -1.037965 1.242495 3 8 0 0.844186 -1.037965 -1.242495 4 17 0 -1.589057 1.212155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0972588 2.2797077 1.9077791 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 197.0734756663 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 8.76D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005411 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4179031. 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) = -1008.88131639 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0041 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 -0.012418916 0.002481337 -0.009710381 2 8 -0.001772894 -0.003043298 0.010980870 3 8 0.010229139 -0.003043298 -0.004368911 4 17 0.003962671 0.003605260 0.003098422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012418916 RMS 0.006824878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011429385 RMS 0.006889816 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.82D-03 DEPred=-3.47D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.4270D+00 9.1081D-01 Trust test= 1.39D+00 RLast= 3.04D-01 DXMaxT set to 9.11D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57027 R2 0.02493 0.57027 R3 0.00816 0.00816 0.01425 A1 0.00884 0.00884 0.00883 0.21004 A2 -0.04757 -0.04757 -0.01647 -0.04293 0.19701 A3 -0.04757 -0.04757 -0.01647 -0.04293 -0.05299 D1 -0.05167 -0.05167 0.00369 -0.07639 0.00497 A3 D1 A3 0.19701 D1 0.00497 0.05020 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00945 0.09924 0.23617 0.25000 0.54534 Eigenvalues --- 0.61990 RFO step: Lambda=-3.45949977D-03 EMin= 9.44902708D-03 Quartic linear search produced a step of 0.69732. Iteration 1 RMS(Cart)= 0.13469646 RMS(Int)= 0.15469151 Iteration 2 RMS(Cart)= 0.06612076 RMS(Int)= 0.07910941 Iteration 3 RMS(Cart)= 0.06446528 RMS(Int)= 0.00592025 Iteration 4 RMS(Cart)= 0.00284070 RMS(Int)= 0.00484346 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00484346 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00484346 ClnCor: largest displacement from symmetrization is 1.45D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78038 0.01143 0.02788 -0.00732 0.02056 2.80093 R2 2.78038 0.01143 0.02788 -0.00732 0.02056 2.80093 R3 5.36443 -0.00613 -0.20232 -0.40330 -0.60562 4.75881 A1 2.01119 0.00114 0.03525 -0.02888 -0.00256 2.00863 A2 1.85028 -0.00361 -0.01325 -0.07895 -0.09482 1.75545 A3 1.85028 -0.00361 -0.01325 -0.07895 -0.09482 1.75545 D1 -2.14572 0.00248 -0.02717 0.11705 0.08149 -2.06423 Item Value Threshold Converged? Maximum Force 0.011429 0.000450 NO RMS Force 0.006890 0.000300 NO Maximum Displacement 0.374098 0.001800 NO RMS Displacement 0.254801 0.001200 NO Predicted change in Energy=-2.883540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.032905 0.082841 -0.025728 2 8 0 -0.227100 -0.229899 1.410019 3 8 0 1.313625 -0.229899 -0.560463 4 17 0 -1.389862 -1.754148 -1.086737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.482191 0.000000 3 O 1.482191 2.501326 0.000000 4 Cl 2.518253 3.147879 3.147879 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.820956 -0.039173 0.000000 2 8 0 0.820956 -0.834617 1.250663 3 8 0 0.820956 -0.834617 -1.250663 4 17 0 -1.545330 0.822390 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7421816 2.9285729 2.3524229 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.8198135116 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 7.26D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997032 0.000000 0.000000 -0.076994 Ang= -8.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4179031. 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) = -1008.88196193 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0040 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 -0.000050486 -0.002803914 -0.000039475 2 8 0.000572224 0.002887565 0.004241087 3 8 0.004253901 0.002887565 -0.000467527 4 17 -0.004775640 -0.002971215 -0.003734085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775640 RMS 0.002982572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009783313 RMS 0.006313768 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.46D-04 DEPred=-2.88D-03 R= 2.24D-01 Trust test= 2.24D-01 RLast= 6.26D-01 DXMaxT set to 9.11D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54264 R2 -0.00271 0.54264 R3 0.01267 0.01267 0.02283 A1 0.02057 0.02057 0.00206 0.20759 A2 -0.04313 -0.04313 -0.00706 -0.05010 0.20732 A3 -0.04313 -0.04313 -0.00706 -0.05010 -0.04268 D1 -0.04358 -0.04358 -0.00565 -0.07563 -0.00505 A3 D1 A3 0.20732 D1 -0.00505 0.05474 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02195 0.12873 0.22852 0.25000 0.54534 Eigenvalues --- 0.57270 RFO step: Lambda=-5.42859758D-04 EMin= 2.19522077D-02 Quartic linear search produced a step of -0.39579. Iteration 1 RMS(Cart)= 0.11038842 RMS(Int)= 0.00244203 Iteration 2 RMS(Cart)= 0.00197236 RMS(Int)= 0.00035498 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00035497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035497 ClnCor: largest displacement from symmetrization is 1.37D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80093 0.00343 -0.00814 0.01680 0.00866 2.80960 R2 2.80093 0.00343 -0.00814 0.01680 0.00866 2.80960 R3 4.75881 0.00631 0.23970 -0.04927 0.19044 4.94925 A1 2.00863 -0.00127 0.00101 -0.00081 -0.00044 2.00818 A2 1.75545 0.00978 0.03753 0.02920 0.06647 1.82192 A3 1.75545 0.00978 0.03753 0.02920 0.06647 1.82192 D1 -2.06423 -0.00476 -0.03225 -0.01739 -0.05021 -2.11445 Item Value Threshold Converged? Maximum Force 0.009783 0.000450 NO RMS Force 0.006314 0.000300 NO Maximum Displacement 0.156820 0.001800 NO RMS Displacement 0.110454 0.001200 NO Predicted change in Energy=-1.659507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.021744 0.050166 -0.017002 2 8 0 -0.193462 -0.184828 1.441008 3 8 0 1.351812 -0.184828 -0.535292 4 17 0 -1.472848 -1.811618 -1.151623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.486776 0.000000 3 O 1.486776 2.508711 0.000000 4 Cl 2.619028 3.317380 3.317380 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.805447 -0.159948 0.000000 2 8 0 0.805447 -0.958130 1.254355 3 8 0 0.805447 -0.958130 -1.254355 4 17 0 -1.516135 1.052309 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8539502 2.6494176 2.1566282 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 202.9625025912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 8.21D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998461 0.000000 0.000000 0.055467 Ang= 6.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4179031. 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) = -1008.88310688 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0041 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 0.001747846 0.002341267 0.001366645 2 8 0.000649353 -0.000667542 -0.002465572 3 8 -0.002236180 -0.000667542 0.001224827 4 17 -0.000161019 -0.001006182 -0.000125901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465572 RMS 0.001453474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388229 RMS 0.001854368 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.14D-03 DEPred=-1.66D-03 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.5318D+00 6.5571D-01 Trust test= 6.90D-01 RLast= 2.19D-01 DXMaxT set to 9.11D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56530 R2 0.01996 0.56530 R3 0.01408 0.01408 0.02605 A1 0.03007 0.03007 0.00166 0.20449 A2 -0.03372 -0.03372 -0.00154 -0.04233 0.21507 A3 -0.03372 -0.03372 -0.00154 -0.04233 -0.03493 D1 -0.05102 -0.05102 -0.00889 -0.08019 -0.01082 A3 D1 A3 0.21507 D1 -0.01082 0.05891 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02514 0.14313 0.23334 0.25000 0.54534 Eigenvalues --- 0.61372 RFO step: Lambda=-9.98913206D-05 EMin= 2.51355099D-02 Quartic linear search produced a step of -0.10153. Iteration 1 RMS(Cart)= 0.01271053 RMS(Int)= 0.00018447 Iteration 2 RMS(Cart)= 0.00013009 RMS(Int)= 0.00011518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011518 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80960 -0.00239 -0.00088 -0.00403 -0.00491 2.80469 R2 2.80960 -0.00239 -0.00088 -0.00403 -0.00491 2.80469 R3 4.94925 0.00086 -0.01933 0.05022 0.03088 4.98013 A1 2.00818 -0.00042 0.00004 -0.00350 -0.00324 2.00494 A2 1.82192 -0.00187 -0.00675 -0.00703 -0.01370 1.80822 A3 1.82192 -0.00187 -0.00675 -0.00703 -0.01370 1.80822 D1 -2.11445 0.00217 0.00510 0.01034 0.01563 -2.09882 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.027101 0.001800 NO RMS Displacement 0.012753 0.001200 NO Predicted change in Energy=-7.084891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.018793 0.064508 -0.014694 2 8 0 -0.192700 -0.189657 1.437180 3 8 0 1.348281 -0.189657 -0.533628 4 17 0 -1.473030 -1.816301 -1.151766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.484177 0.000000 3 O 1.484177 2.501741 0.000000 4 Cl 2.635371 3.314794 3.314794 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.822391 -0.138712 0.000000 2 8 0 0.822391 -0.937527 1.250870 3 8 0 0.822391 -0.937527 -1.250870 4 17 0 -1.548030 1.012931 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8546650 2.6371729 2.1535800 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 202.8526704708 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 8.08D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000000 0.000000 -0.012918 Ang= -1.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4179031. 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) = -1008.88316511 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0041 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 0.000346920 -0.000625855 0.000271258 2 8 -0.000199856 0.000229944 -0.000122707 3 8 -0.000167286 0.000229944 -0.000164362 4 17 0.000020222 0.000165967 0.000015811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625855 RMS 0.000262929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534821 RMS 0.000277051 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -5.82D-05 DEPred=-7.08D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.5318D+00 1.2119D-01 Trust test= 8.22D-01 RLast= 4.04D-02 DXMaxT set to 9.11D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56445 R2 0.01911 0.56445 R3 0.01129 0.01129 0.03122 A1 0.02299 0.02299 0.00177 0.19339 A2 -0.04423 -0.04423 -0.00376 -0.04908 0.20856 A3 -0.04423 -0.04423 -0.00376 -0.04908 -0.04144 D1 -0.05578 -0.05578 0.00284 -0.08174 -0.01802 A3 D1 A3 0.20856 D1 -0.01802 0.08410 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03054 0.15805 0.22427 0.25000 0.54534 Eigenvalues --- 0.61627 RFO step: Lambda=-1.33087880D-06 EMin= 3.05413213D-02 Quartic linear search produced a step of -0.12169. Iteration 1 RMS(Cart)= 0.00178178 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001180 ClnCor: largest displacement from symmetrization is 3.46D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80469 -0.00014 0.00060 -0.00090 -0.00030 2.80438 R2 2.80469 -0.00014 0.00060 -0.00090 -0.00030 2.80438 R3 4.98013 -0.00013 -0.00376 -0.00018 -0.00393 4.97620 A1 2.00494 0.00031 0.00039 0.00132 0.00173 2.00668 A2 1.80822 0.00022 0.00167 -0.00017 0.00151 1.80973 A3 1.80822 0.00022 0.00167 -0.00017 0.00151 1.80973 D1 -2.09882 -0.00053 -0.00190 -0.00132 -0.00320 -2.10202 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.003802 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-1.722516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.018685 0.062496 -0.014610 2 8 0 -0.193210 -0.189028 1.437486 3 8 0 1.348454 -0.189028 -0.534198 4 17 0 -1.472801 -1.815547 -1.151587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.484016 0.000000 3 O 1.484016 2.502852 0.000000 4 Cl 2.633289 3.314545 3.314545 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.820262 -0.141810 0.000000 2 8 0 0.820262 -0.939455 1.251426 3 8 0 0.820262 -0.939455 -1.251426 4 17 0 -1.544022 1.017662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8558369 2.6396191 2.1543247 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 202.9029870223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 8.10D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001574 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4179031. 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) = -1008.88316690 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0041 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 -0.000067483 0.000057812 -0.000052765 2 8 0.000010892 -0.000025353 0.000066220 3 8 0.000066892 -0.000025353 -0.000005400 4 17 -0.000010301 -0.000007105 -0.000008055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067483 RMS 0.000042027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066637 RMS 0.000039512 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.79D-06 DEPred=-1.72D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 1.5318D+00 1.7354D-02 Trust test= 1.04D+00 RLast= 5.78D-03 DXMaxT set to 9.11D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.58115 R2 0.03581 0.58115 R3 0.01440 0.01440 0.03117 A1 0.02597 0.02597 0.00664 0.16779 A2 -0.04212 -0.04212 -0.00142 -0.05879 0.20421 A3 -0.04212 -0.04212 -0.00142 -0.05879 -0.04579 D1 -0.03817 -0.03817 0.00822 -0.08421 -0.01724 A3 D1 A3 0.20421 D1 -0.01724 0.11261 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.03027 0.15953 0.23499 0.25000 0.54534 Eigenvalues --- 0.64304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.72659059D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93029 0.06971 Iteration 1 RMS(Cart)= 0.00015386 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 2.64D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80438 0.00007 0.00002 0.00009 0.00012 2.80450 R2 2.80438 0.00007 0.00002 0.00009 0.00012 2.80450 R3 4.97620 0.00002 0.00027 0.00010 0.00038 4.97657 A1 2.00668 -0.00003 -0.00012 -0.00003 -0.00015 2.00652 A2 1.80973 0.00000 -0.00011 0.00009 -0.00001 1.80972 A3 1.80973 0.00000 -0.00011 0.00009 -0.00001 1.80972 D1 -2.10202 0.00003 0.00022 -0.00004 0.00018 -2.10184 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.569615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.484 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.484 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.6333 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.974 -DE/DX = 0.0 ! ! A2 A(2,1,4) 103.6897 -DE/DX = 0.0 ! ! A3 A(3,1,4) 103.6897 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.018685 0.062496 -0.014610 2 8 0 -0.193210 -0.189028 1.437486 3 8 0 1.348454 -0.189028 -0.534198 4 17 0 -1.472801 -1.815547 -1.151587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.484016 0.000000 3 O 1.484016 2.502852 0.000000 4 Cl 2.633289 3.314545 3.314545 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.820262 -0.141810 0.000000 2 8 0 0.820262 -0.939455 1.251426 3 8 0 0.820262 -0.939455 -1.251426 4 17 0 -1.544022 1.017662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8558369 2.6396191 2.1543247 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.28185 -88.86931 -18.98146 -18.98146 -9.19593 Alpha occ. eigenvalues -- -7.90690 -6.95610 -6.95243 -6.95235 -5.87101 Alpha occ. eigenvalues -- -5.87081 -5.86512 -0.90914 -0.81557 -0.54056 Alpha occ. eigenvalues -- -0.43351 -0.27535 -0.27224 -0.27044 -0.14724 Alpha occ. eigenvalues -- -0.13283 -0.13043 -0.07480 -0.07224 -0.06484 Alpha virt. eigenvalues -- 0.09952 0.25857 0.25885 0.43955 0.52613 Alpha virt. eigenvalues -- 0.53463 0.58430 0.66945 0.67951 0.68226 Alpha virt. eigenvalues -- 0.73923 0.87759 0.87859 0.91177 0.96427 Alpha virt. eigenvalues -- 0.98285 1.11188 1.11633 1.12899 1.12995 Alpha virt. eigenvalues -- 1.14512 1.15939 1.17301 1.20446 1.21136 Alpha virt. eigenvalues -- 1.28068 1.36143 1.45673 1.65529 1.95953 Alpha virt. eigenvalues -- 1.96353 1.97961 1.98522 2.04480 2.19473 Alpha virt. eigenvalues -- 2.20896 2.37684 2.84049 2.95528 3.78015 Alpha virt. eigenvalues -- 3.85710 4.10952 4.49023 Condensed to atoms (all electrons): 1 2 3 4 1 S 14.767136 0.228022 0.228022 0.011075 2 O 0.228022 8.373558 -0.044084 -0.014075 3 O 0.228022 -0.044084 8.373558 -0.014075 4 Cl 0.011075 -0.014075 -0.014075 17.695977 Mulliken charges: 1 1 S 0.765745 2 O -0.543421 3 O -0.543421 4 Cl -0.678903 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.765745 2 O -0.543421 3 O -0.543421 4 Cl -0.678903 Electronic spatial extent (au): = 526.0549 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2483 Y= -0.1552 Z= 0.0000 Tot= 3.2520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2280 YY= -44.5970 ZZ= -44.3655 XY= 7.5877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1645 YY= 0.4665 ZZ= 0.6980 XY= 7.5877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0652 YYY= -7.7810 ZZZ= 0.0000 XYY= 5.3754 XXY= -8.3379 XXZ= 0.0000 XZZ= -2.0081 YZZ= 3.8411 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.9195 YYYY= -198.3246 ZZZZ= -155.2567 XXXY= 108.0326 XXXZ= 0.0000 YYYX= 106.0980 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.1631 XXZZ= -85.7263 YYZZ= -61.6604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.3954 N-N= 2.029029870223D+02 E-N=-2.811737905099D+03 KE= 1.004810293651D+03 Symmetry A' KE= 8.459415993434D+02 Symmetry A" KE= 1.588686943080D+02 B after Tr= -0.123438 -0.136559 -0.096516 Rot= 0.999988 -0.003006 0.000000 0.003844 Ang= -0.56 deg. Final structure in terms of initial Z-matrix: S O,1,B1 O,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=1.48401629 B2=1.48401629 B3=2.63328932 A1=114.97401632 A2=103.68974943 D1=112.46750154 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl1O2S1(1-)\BESSELMAN\21-May -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O2SCl(-1) leavi ng group\\-1,1\S,-0.0238290322,0.0665963317,-0.0186319798\O,-0.1983547 381,-0.1849268792,1.4334634748\O,1.3433097347,-0.1849268798,-0.5382203 006\Cl,-1.4779451332,-1.8114458053,-1.1556089935\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-1008.8831669\RMSD=2.485e-09\RMSF=4.203e-05\Dipole= 0.3631135,1.1935383,0.2839193\Quadrupole=-1.7579515,2.6310293,-0.87307 78,-3.8461139,-1.7803249,-3.0072861\PG=CS [SG(Cl1S1),X(O2)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 2 minutes 4.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 07:03:21 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379098/Gau-30738.chk" ----------------------- O2SCl(-1) leaving group ----------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.0186847697,0.0624955385,-0.014609668 O,0,-0.1932104756,-0.1890276724,1.4374857866 O,0,1.3484539972,-0.189027673,-0.5341979888 Cl,0,-1.4728008707,-1.8155465985,-1.1515866817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.484 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.484 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.6333 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.974 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 103.6897 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 103.6897 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.437 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.018685 0.062496 -0.014610 2 8 0 -0.193210 -0.189028 1.437486 3 8 0 1.348454 -0.189028 -0.534198 4 17 0 -1.472801 -1.815547 -1.151587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.484016 0.000000 3 O 1.484016 2.502852 0.000000 4 Cl 2.633289 3.314545 3.314545 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.820262 -0.141810 0.000000 2 8 0 0.820262 -0.939455 1.251426 3 8 0 0.820262 -0.939455 -1.251426 4 17 0 -1.544022 1.017662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8558369 2.6396191 2.1543247 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 202.9029870223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 68 RedAO= T EigKep= 8.10D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/379098/Gau-30738.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 (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4179031. 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) = -1008.88316690 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 68 NOA= 25 NOB= 25 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=4146895. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.96D-15 8.33D-09 XBig12= 9.79D+01 8.73D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.96D-15 8.33D-09 XBig12= 2.21D+01 1.65D+00. 12 vectors produced by pass 2 Test12= 8.96D-15 8.33D-09 XBig12= 7.27D-01 2.69D-01. 12 vectors produced by pass 3 Test12= 8.96D-15 8.33D-09 XBig12= 1.66D-02 4.99D-02. 12 vectors produced by pass 4 Test12= 8.96D-15 8.33D-09 XBig12= 4.39D-05 2.82D-03. 12 vectors produced by pass 5 Test12= 8.96D-15 8.33D-09 XBig12= 1.24D-07 1.21D-04. 6 vectors produced by pass 6 Test12= 8.96D-15 8.33D-09 XBig12= 1.68D-10 3.42D-06. 3 vectors produced by pass 7 Test12= 8.96D-15 8.33D-09 XBig12= 3.56D-13 2.15D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 39.63 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 (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.28185 -88.86931 -18.98146 -18.98146 -9.19593 Alpha occ. eigenvalues -- -7.90690 -6.95610 -6.95243 -6.95235 -5.87101 Alpha occ. eigenvalues -- -5.87081 -5.86512 -0.90914 -0.81557 -0.54056 Alpha occ. eigenvalues -- -0.43351 -0.27535 -0.27224 -0.27044 -0.14724 Alpha occ. eigenvalues -- -0.13283 -0.13043 -0.07480 -0.07224 -0.06484 Alpha virt. eigenvalues -- 0.09952 0.25857 0.25885 0.43955 0.52613 Alpha virt. eigenvalues -- 0.53463 0.58430 0.66945 0.67951 0.68226 Alpha virt. eigenvalues -- 0.73923 0.87759 0.87859 0.91177 0.96427 Alpha virt. eigenvalues -- 0.98285 1.11188 1.11633 1.12899 1.12995 Alpha virt. eigenvalues -- 1.14512 1.15939 1.17301 1.20446 1.21136 Alpha virt. eigenvalues -- 1.28068 1.36143 1.45673 1.65529 1.95953 Alpha virt. eigenvalues -- 1.96353 1.97961 1.98522 2.04480 2.19473 Alpha virt. eigenvalues -- 2.20896 2.37684 2.84049 2.95528 3.78015 Alpha virt. eigenvalues -- 3.85710 4.10952 4.49023 Condensed to atoms (all electrons): 1 2 3 4 1 S 14.767136 0.228022 0.228022 0.011075 2 O 0.228022 8.373558 -0.044084 -0.014075 3 O 0.228022 -0.044084 8.373558 -0.014075 4 Cl 0.011075 -0.014075 -0.014075 17.695977 Mulliken charges: 1 1 S 0.765745 2 O -0.543421 3 O -0.543421 4 Cl -0.678902 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.765745 2 O -0.543421 3 O -0.543421 4 Cl -0.678902 APT charges: 1 1 S 1.349691 2 O -0.720941 3 O -0.720941 4 Cl -0.907810 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.349691 2 O -0.720941 3 O -0.720941 4 Cl -0.907810 Electronic spatial extent (au): = 526.0549 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2483 Y= -0.1552 Z= 0.0000 Tot= 3.2520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2280 YY= -44.5970 ZZ= -44.3655 XY= 7.5877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1645 YY= 0.4665 ZZ= 0.6980 XY= 7.5877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0652 YYY= -7.7810 ZZZ= 0.0000 XYY= 5.3754 XXY= -8.3379 XXZ= 0.0000 XZZ= -2.0081 YZZ= 3.8411 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.9195 YYYY= -198.3246 ZZZZ= -155.2567 XXXY= 108.0326 XXXZ= 0.0000 YYYX= 106.0980 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.1631 XXZZ= -85.7263 YYZZ= -61.6604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.3954 N-N= 2.029029870223D+02 E-N=-2.811737904836D+03 KE= 1.004810293559D+03 Symmetry A' KE= 8.459415992525D+02 Symmetry A" KE= 1.588686943063D+02 Exact polarizability: 51.466 -19.477 33.927 0.000 0.000 33.501 Approx polarizability: 86.684 -38.212 57.337 0.000 0.000 71.022 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 --- -32.4415 -8.6231 -2.4952 0.0032 0.0047 0.0054 Low frequencies --- 154.6631 159.1758 325.8661 Diagonal vibrational polarizability: 39.0701468 21.1385482 5.4989595 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 A' A" A' Frequencies -- 154.6630 159.1574 325.8650 Red. masses -- 25.3533 18.3964 24.9036 Frc consts -- 0.3573 0.2746 1.5581 IR Inten -- 28.9107 1.6099 82.6838 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.21 0.00 0.00 0.00 0.24 0.70 -0.07 0.00 2 8 0.44 -0.23 -0.02 0.57 -0.32 0.06 -0.46 0.11 0.08 3 8 0.44 -0.23 0.02 -0.57 0.32 0.06 -0.46 0.11 -0.08 4 17 -0.53 0.40 0.00 0.00 0.00 -0.28 -0.22 -0.03 0.00 4 5 6 A' A' A" Frequencies -- 508.1791 1093.9892 1248.2998 Red. masses -- 18.4476 18.2985 20.2772 Frc consts -- 2.8069 12.9030 18.6164 IR Inten -- 32.3038 149.5514 219.3726 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.38 0.00 0.02 0.38 0.00 0.00 0.00 0.52 2 8 0.08 0.36 0.53 -0.01 -0.38 0.53 0.01 0.32 -0.51 3 8 0.08 0.36 -0.53 -0.01 -0.38 -0.53 -0.01 -0.32 -0.51 4 17 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 98.93075 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 203.791152 683.712738 837.729444 X 0.820150 0.000000 0.572149 Y -0.572149 0.000000 0.820150 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42501 0.12668 0.10339 Rotational constants (GHZ): 8.85584 2.63962 2.15432 Zero-point vibrational energy 20875.8 (Joules/Mol) 4.98942 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.53 228.99 468.85 731.16 1574.00 (Kelvin) 1796.02 Zero-point correction= 0.007951 (Hartree/Particle) Thermal correction to Energy= 0.012693 Thermal correction to Enthalpy= 0.013637 Thermal correction to Gibbs Free Energy= -0.021112 Sum of electronic and zero-point Energies= -1008.875216 Sum of electronic and thermal Energies= -1008.870474 Sum of electronic and thermal Enthalpies= -1008.869530 Sum of electronic and thermal Free Energies= -1008.904279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.965 13.068 73.136 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.686 Rotational 0.889 2.981 26.259 Vibrational 6.187 7.106 7.190 Vibration 1 0.620 1.897 2.614 Vibration 2 0.621 1.892 2.560 Vibration 3 0.710 1.624 1.281 Vibration 4 0.863 1.232 0.638 Q Log10(Q) Ln(Q) Total Bot 0.513872D+10 9.710855 22.360069 Total V=0 0.233412D+14 13.368124 30.781243 Vib (Bot) 0.108636D-02 -2.964025 -6.824921 Vib (Bot) 1 0.130925D+01 0.117022 0.269452 Vib (Bot) 2 0.127055D+01 0.103993 0.239452 Vib (Bot) 3 0.574837D+00 -0.240455 -0.553669 Vib (Bot) 4 0.321061D+00 -0.493413 -1.136125 Vib (V=0) 0.493451D+01 0.693244 1.596253 Vib (V=0) 1 0.190147D+01 0.279090 0.642629 Vib (V=0) 2 0.186540D+01 0.270771 0.623473 Vib (V=0) 3 0.126186D+01 0.101013 0.232590 Vib (V=0) 4 0.109421D+01 0.039099 0.090028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.386769D+08 7.587452 17.470754 Rotational 0.122300D+06 5.087428 11.714235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067496 0.000057810 -0.000052775 2 8 0.000010893 -0.000025354 0.000066229 3 8 0.000066901 -0.000025354 -0.000005401 4 17 -0.000010298 -0.000007102 -0.000008052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067496 RMS 0.000042031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066646 RMS 0.000039516 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 R3 A1 A2 R1 0.55196 R2 0.00621 0.55196 R3 0.00932 0.00932 0.02592 A1 0.01073 0.01073 -0.00346 0.10512 A2 -0.01774 -0.00144 -0.00419 -0.03899 0.11154 A3 -0.00144 -0.01774 -0.00419 -0.03899 0.02942 D1 -0.00379 -0.00379 0.00742 -0.08390 -0.01658 A3 D1 A3 0.11154 D1 -0.01658 0.10755 ITU= 0 Eigenvalues --- 0.02484 0.08154 0.15249 0.20020 0.54632 Eigenvalues --- 0.56020 Angle between quadratic step and forces= 54.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016670 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80438 0.00007 0.00000 0.00012 0.00012 2.80450 R2 2.80438 0.00007 0.00000 0.00012 0.00012 2.80450 R3 4.97620 0.00002 0.00000 0.00044 0.00044 4.97664 A1 2.00668 -0.00003 0.00000 -0.00014 -0.00014 2.00654 A2 1.80973 0.00000 0.00000 -0.00002 -0.00002 1.80971 A3 1.80973 0.00000 0.00000 -0.00002 -0.00002 1.80971 D1 -2.10202 0.00003 0.00000 0.00017 0.00017 -2.10185 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.580352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.484 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.484 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.6333 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.974 -DE/DX = 0.0 ! ! A2 A(2,1,4) 103.6897 -DE/DX = 0.0 ! ! A3 A(3,1,4) 103.6897 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Cl1O2S1(1-)\BESSELMAN\21-May -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\O2SCl(-1) leaving group\\-1,1\S,-0.0186847697,0.0624955385,-0 .014609668\O,-0.1932104756,-0.1890276724,1.4374857866\O,1.3484539972,- 0.189027673,-0.5341979888\Cl,-1.4728008707,-1.8155465985,-1.1515866817 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-1008.8831669\RMSD=9.773e-10\ RMSF=4.203e-05\ZeroPoint=0.0079512\Thermal=0.0126928\Dipole=0.3631133, 1.1935381,0.2839192\DipoleDeriv=1.6874358,0.4476439,0.0497384,0.072785 9,0.6989236,0.0569115,0.0497384,0.3500139,1.6627144,-0.5059524,0.07945 59,-0.0124953,0.0600161,-0.3384521,0.204375,-0.0091111,-0.2662597,-1.3 184181,-1.2762165,-0.2392368,0.1823108,0.2128166,-0.3384521,0.0089536, 0.1789266,0.1413266,-0.548154,-0.905267,-0.2878629,-0.2195539,-0.34561 86,-1.0220194,-0.2702401,-0.2195539,-0.2250808,-0.7961423\Polar=42.081 6328,16.4268785,38.0648524,6.7095538,12.8442174,38.7467877\PG=CS [SG(C l1S1),X(O2)]\NImag=0\\0.54348252,-0.10526415,0.14464103,-0.20036267,-0 .08230631,0.64306864,-0.06548440,0.01254893,0.02707538,0.05630822,-0.0 0119685,-0.05543599,0.11109145,0.00267866,0.03511155,0.06891668,0.0981 0354,-0.51962133,-0.06790252,-0.09228567,0.52622396,-0.47073764,0.0982 3413,0.16962805,0.00787942,-0.00273545,0.00472072,0.46710386,0.1075234 6,-0.05543599,-0.02795441,-0.01433682,0.01184846,0.00074426,-0.0889154 3,0.03511155,0.12778675,-0.01148199,-0.11436809,0.04413361,-0.01409311 ,-0.00426160,-0.16999127,0.02485693,0.11542831,-0.00726047,-0.00551890 ,0.00365924,0.00129677,0.00125363,-0.00573487,-0.00424564,-0.00427121, -0.00192909,0.01020934,-0.00106246,-0.03376905,-0.00083074,-0.00089077 ,0.00847597,-0.00656213,-0.00658325,0.00847597,0.00071817,0.00853648,0 .01681710,0.00365924,-0.00431524,-0.00907922,-0.00330646,-0.00471267,- 0.00234103,-0.00435750,0.00235322,0.00320138,0.00400473,0.00667469,0.0 0821888\\0.00006750,-0.00005781,0.00005278,-0.00001089,0.00002535,-0.0 0006623,-0.00006690,0.00002535,0.00000540,0.00001030,0.00000710,0.0000 0805\\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 07:03:25 2019.