Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110139/Gau-8813.inp" -scrdir="/scratch/webmo-13362/110139/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8814. 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 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------- O3S opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.4875 B2 1.75 B3 1.75 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 estimate D2E/DX2 ! ! R2 R(1,3) 1.75 estimate D2E/DX2 ! ! R3 R(1,4) 1.75 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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 1.487500 3 8 0 1.515544 0.000000 -0.875000 4 8 0 -1.515544 0.000000 -0.875000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.487500 0.000000 3 O 1.750000 2.806828 0.000000 4 O 1.750000 2.806828 3.031089 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.052500 2 8 0 0.000000 0.000000 1.540000 3 8 0 0.000000 1.515544 -0.822500 4 8 0 0.000000 -1.515544 -0.822500 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4705623 6.8780909 3.7958573 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 158.2524255832 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= 64 RedAO= T EigKep= 2.11D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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 4 forward-backward iterations EnCoef did 3 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.652007558 A.U. after 18 cycles NFock= 18 Conv=0.51D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.17835 -19.27757 -19.25663 -19.25662 -8.20779 Alpha occ. eigenvalues -- -6.17206 -6.17109 -6.17008 -1.15439 -1.01483 Alpha occ. eigenvalues -- -0.98577 -0.70052 -0.52748 -0.52260 -0.51452 Alpha occ. eigenvalues -- -0.40628 -0.37938 -0.37359 -0.35214 -0.34219 Alpha virt. eigenvalues -- -0.18549 -0.18255 0.00541 0.03144 0.20835 Alpha virt. eigenvalues -- 0.28265 0.29795 0.34154 0.54418 0.57740 Alpha virt. eigenvalues -- 0.67024 0.68559 0.72531 0.85182 0.86204 Alpha virt. eigenvalues -- 0.89537 0.91941 0.93404 0.95594 0.97458 Alpha virt. eigenvalues -- 0.99254 1.01353 1.28191 1.32254 1.34404 Alpha virt. eigenvalues -- 1.69706 1.69823 1.71113 1.75690 1.75913 Alpha virt. eigenvalues -- 1.76178 1.76615 1.79816 1.84204 1.92827 Alpha virt. eigenvalues -- 1.95008 2.03961 2.20033 2.31981 2.63558 Alpha virt. eigenvalues -- 3.44066 3.55790 3.61164 3.88531 Condensed to atoms (all electrons): 1 2 3 4 1 S 14.074075 0.299630 0.240063 0.240063 2 O 0.299630 8.098759 -0.025073 -0.025073 3 O 0.240063 -0.025073 8.200438 -0.016465 4 O 0.240063 -0.025073 -0.016465 8.200438 Mulliken charges: 1 1 S 1.146169 2 O -0.348243 3 O -0.398963 4 O -0.398963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.146169 2 O -0.348243 3 O -0.398963 4 O -0.398963 Electronic spatial extent (au): = 304.3023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7065 Tot= 0.7065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0349 YY= -32.1047 ZZ= -31.3072 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7807 YY= -2.2891 ZZ= -1.4916 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3053 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7119 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1769 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.5028 YYYY= -174.4961 ZZZZ= -146.8572 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.7905 XXZZ= -27.3838 YYZZ= -52.6302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.582524255832D+02 E-N=-1.791811900503D+03 KE= 6.194174133923D+02 Symmetry A1 KE= 4.577241599143D+02 Symmetry A2 KE= 4.688582385402D+00 Symmetry B1 KE= 4.366757532518D+01 Symmetry B2 KE= 1.133370957674D+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 0.000000000 0.000000000 -0.094175564 2 8 0.000000000 0.000000000 -0.037513528 3 8 -0.116603349 0.000000000 0.065844546 4 8 0.116603349 0.000000000 0.065844546 ------------------------------------------------------------------- Cartesian Forces: Max 0.116603349 RMS 0.062008059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133903735 RMS 0.072977105 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 0.80970 R2 0.00000 0.30487 R3 0.00000 0.00000 0.30487 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 0.00635 ITU= 0 Eigenvalues --- 0.00635 0.25000 0.25000 0.30487 0.30487 Eigenvalues --- 0.80970 RFO step: Lambda=-9.19616930D-02 EMin= 6.34730108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.10315793 RMS(Int)= 0.00603947 Iteration 2 RMS(Cart)= 0.00558353 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81097 -0.03751 0.00000 -0.02605 -0.02605 2.78492 R2 3.30702 -0.13390 0.00000 -0.21128 -0.21128 3.09574 R3 3.30702 -0.13390 0.00000 -0.21128 -0.21128 3.09574 A1 2.09440 0.00141 0.00000 0.00258 0.00258 2.09698 A2 2.09440 0.00141 0.00000 0.00258 0.00258 2.09698 A3 2.09440 -0.00282 0.00000 -0.00516 -0.00516 2.08923 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.133904 0.000450 NO RMS Force 0.072977 0.000300 NO Maximum Displacement 0.186981 0.001800 NO RMS Displacement 0.108727 0.001200 NO Predicted change in Energy=-4.369288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.022676 2 8 0 0.000000 0.000000 1.451039 3 8 0 1.416599 0.000000 -0.845431 4 8 0 -1.416599 0.000000 -0.845431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.473714 0.000000 3 O 1.638194 2.698245 0.000000 4 O 1.638194 2.698245 2.833197 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.034359 2 8 0 0.000000 0.000000 1.508074 3 8 0 0.000000 1.416599 -0.788396 4 8 0 0.000000 -1.416599 -0.788396 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9767547 7.8724816 4.1942160 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 165.7132283053 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= 64 RedAO= T EigKep= 1.78D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/110139/Gau-8814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=3087742. 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) = -623.707167780 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0066 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 0.000000000 0.000000000 -0.094367189 2 8 0.000000000 0.000000000 -0.023295008 3 8 -0.103600947 0.000000000 0.058831098 4 8 0.103600947 0.000000000 0.058831098 ------------------------------------------------------------------- Cartesian Forces: Max 0.103600947 RMS 0.056151827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119134007 RMS 0.064295144 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= -5.52D-02 DEPred=-4.37D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.82424 R2 -0.01717 0.18848 R3 -0.01717 -0.11639 0.18848 A1 0.00003 0.00102 0.00102 0.24999 A2 0.00003 0.00102 0.00102 -0.00001 0.24999 A3 -0.00006 -0.00204 -0.00204 0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24997 D1 0.00000 0.00635 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.511 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.70225. Iteration 1 RMS(Cart)= 0.10550049 RMS(Int)= 0.08535779 Iteration 2 RMS(Cart)= 0.07959096 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78492 -0.02330 -0.04435 0.00000 -0.04435 2.74057 R2 3.09574 -0.11913 -0.35966 0.00000 -0.35966 2.73608 R3 3.09574 -0.11913 -0.35966 0.00000 -0.35966 2.73608 A1 2.09698 0.00120 0.00439 0.00000 0.00439 2.10137 A2 2.09698 0.00120 0.00439 0.00000 0.00439 2.10137 A3 2.08923 -0.00239 -0.00879 0.00000 -0.00879 2.08045 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.119134 0.000450 NO RMS Force 0.064295 0.000300 NO Maximum Displacement 0.317067 0.001800 NO RMS Displacement 0.184806 0.001200 NO Predicted change in Energy=-7.717544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.061855 2 8 0 0.000000 0.000000 1.388392 3 8 0 1.248814 0.000000 -0.794518 4 8 0 -1.248814 0.000000 -0.794518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.450248 0.000000 3 O 1.447871 2.514883 0.000000 4 O 1.447871 2.514883 2.497628 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.003016 2 8 0 0.000000 0.000000 1.453263 3 8 0 0.000000 1.248814 -0.729647 4 8 0 0.000000 -1.248814 -0.729647 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1300056 9.9460485 5.0185921 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7634419506 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= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/110139/Gau-8814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=3087742. 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) = -623.759089711 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0054 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 0.000000000 0.000000000 0.000059793 2 8 0.000000000 0.000000000 0.003171242 3 8 0.006985603 0.000000000 -0.001615517 4 8 -0.006985603 0.000000000 -0.001615517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006985603 RMS 0.003066994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006842700 RMS 0.004252554 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 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80131 R2 -0.01262 0.32825 R3 -0.01262 0.02337 0.32825 A1 -0.00042 -0.00282 -0.00282 0.25009 A2 -0.00042 -0.00282 -0.00282 0.00009 0.25009 A3 0.00083 0.00564 0.00564 -0.00019 -0.00019 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25037 D1 0.00000 0.00635 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.24961 0.25000 0.30487 0.35186 Eigenvalues --- 0.80201 RFO step: Lambda=-8.42043693D-05 EMin= 6.34730108D-03 Quartic linear search produced a step of -0.03117. Iteration 1 RMS(Cart)= 0.01103139 RMS(Int)= 0.00004738 Iteration 2 RMS(Cart)= 0.00004244 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.59D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74057 0.00317 0.00138 0.00240 0.00378 2.74436 R2 2.73608 0.00684 0.01121 -0.00080 0.01041 2.74650 R3 2.73608 0.00684 0.01121 -0.00080 0.01041 2.74650 A1 2.10137 -0.00195 -0.00014 -0.00726 -0.00740 2.09397 A2 2.10137 -0.00195 -0.00014 -0.00726 -0.00740 2.09397 A3 2.08045 0.00391 0.00027 0.01453 0.01480 2.09525 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.004253 0.000300 NO Maximum Displacement 0.019203 0.001800 NO RMS Displacement 0.011039 0.001200 NO Predicted change in Energy=-1.545270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.065610 2 8 0 0.000000 0.000000 1.386640 3 8 0 1.258976 0.000000 -0.791765 4 8 0 -1.258976 0.000000 -0.791765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.452250 0.000000 3 O 1.453383 2.516042 0.000000 4 O 1.453383 2.516042 2.517952 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.000012 2 8 0 0.000000 0.000000 1.452262 3 8 0 0.000000 1.258976 -0.726143 4 8 0 0.000000 -1.258976 -0.726143 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9873260 9.9671357 4.9886103 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2223607448 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= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/110139/Gau-8814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -623.759207162 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0055 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 0.000000000 0.000000000 -0.001181848 2 8 0.000000000 0.000000000 0.001272656 3 8 -0.000216676 0.000000000 -0.000045404 4 8 0.000216676 0.000000000 -0.000045404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272656 RMS 0.000509447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272656 RMS 0.000504784 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 2 3 4 DE= -1.17D-04 DEPred=-1.55D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.0984D-02 Trust test= 7.60D-01 RLast= 2.37D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77033 R2 -0.01707 0.44604 R3 -0.01707 0.14116 0.44604 A1 0.01490 -0.02155 -0.02155 0.24652 A2 0.01490 -0.02155 -0.02155 -0.00348 0.24652 A3 -0.02979 0.04309 0.04309 0.00695 0.00695 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23610 D1 0.00000 0.00635 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.21248 0.25000 0.30487 0.59674 Eigenvalues --- 0.77746 RFO step: Lambda=-2.36023759D-06 EMin= 6.34730108D-03 Quartic linear search produced a step of -0.01919. Iteration 1 RMS(Cart)= 0.00090943 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74436 0.00127 -0.00007 0.00166 0.00159 2.74595 R2 2.74650 -0.00017 -0.00020 0.00006 -0.00014 2.74636 R3 2.74650 -0.00017 -0.00020 0.00006 -0.00014 2.74636 A1 2.09397 0.00014 0.00014 0.00032 0.00047 2.09444 A2 2.09397 0.00014 0.00014 0.00032 0.00047 2.09444 A3 2.09525 -0.00027 -0.00028 -0.00065 -0.00093 2.09431 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-1.222322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.065545 2 8 0 0.000000 0.000000 1.387547 3 8 0 1.258575 0.000000 -0.792251 4 8 0 -1.258575 0.000000 -0.792251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453092 0.000000 3 O 1.453311 2.517048 0.000000 4 O 1.453311 2.517048 2.517150 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.000064 2 8 0 0.000000 0.000000 1.453156 3 8 0 0.000000 1.258575 -0.726642 4 8 0 0.000000 -1.258575 -0.726642 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9745620 9.9734844 4.9870116 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1934450423 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= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/110139/Gau-8814.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) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -623.759208561 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0055 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 0.000000000 0.000000000 -0.000312318 2 8 0.000000000 0.000000000 0.000228629 3 8 -0.000049993 0.000000000 0.000041845 4 8 0.000049993 0.000000000 0.000041845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312318 RMS 0.000114860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228629 RMS 0.000093468 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 4 5 DE= -1.40D-06 DEPred=-1.22D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-03 DXNew= 8.4853D-01 5.9044D-03 Trust test= 1.14D+00 RLast= 1.97D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.62539 R2 0.02383 0.43535 R3 0.02383 0.13048 0.43535 A1 0.01979 -0.02223 -0.02223 0.24689 A2 0.01979 -0.02223 -0.02223 -0.00311 0.24689 A3 -0.03958 0.04447 0.04447 0.00622 0.00622 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23756 D1 0.00000 0.00635 ITU= 1 1 0 1 0 Eigenvalues --- 0.00635 0.20732 0.25000 0.30487 0.57418 Eigenvalues --- 0.64108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.32980706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16815 -0.16815 Iteration 1 RMS(Cart)= 0.00011854 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74595 0.00023 0.00027 0.00013 0.00040 2.74634 R2 2.74636 -0.00006 -0.00002 -0.00013 -0.00016 2.74620 R3 2.74636 -0.00006 -0.00002 -0.00013 -0.00016 2.74620 A1 2.09444 -0.00001 0.00008 -0.00019 -0.00011 2.09433 A2 2.09444 -0.00001 0.00008 -0.00019 -0.00011 2.09433 A3 2.09431 0.00002 -0.00016 0.00037 0.00022 2.09453 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-5.885833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4533 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4533 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0023 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0023 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9954 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.065545 2 8 0 0.000000 0.000000 1.387547 3 8 0 1.258575 0.000000 -0.792251 4 8 0 -1.258575 0.000000 -0.792251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453092 0.000000 3 O 1.453311 2.517048 0.000000 4 O 1.453311 2.517048 2.517150 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.000064 2 8 0 0.000000 0.000000 1.453156 3 8 0 0.000000 1.258575 -0.726642 4 8 0 0.000000 -1.258575 -0.726642 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9745620 9.9734844 4.9870116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.18140 -19.23852 -19.23849 -19.23848 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17399 -6.17399 -1.21139 -1.08347 Alpha occ. eigenvalues -- -1.08338 -0.64212 -0.55512 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42085 -0.42083 -0.39525 -0.39519 -0.34761 Alpha virt. eigenvalues -- -0.10860 -0.09816 0.14629 0.14630 0.23480 Alpha virt. eigenvalues -- 0.26555 0.34443 0.34449 0.60275 0.60280 Alpha virt. eigenvalues -- 0.72653 0.75420 0.75425 0.89767 0.89772 Alpha virt. eigenvalues -- 0.92492 0.94044 0.94046 0.98733 1.03035 Alpha virt. eigenvalues -- 1.10282 1.10293 1.23487 1.38126 1.38126 Alpha virt. eigenvalues -- 1.69658 1.71070 1.71076 1.72542 1.73862 Alpha virt. eigenvalues -- 1.73869 1.77344 1.90084 2.02928 2.02939 Alpha virt. eigenvalues -- 2.23646 2.23655 2.56700 2.75316 2.75329 Alpha virt. eigenvalues -- 3.48346 3.74531 3.74544 3.88663 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627111 0.395381 0.395224 0.395224 2 O 0.395381 8.090917 -0.045362 -0.045362 3 O 0.395224 -0.045362 8.091240 -0.045358 4 O 0.395224 -0.045362 -0.045358 8.091240 Mulliken charges: 1 1 S 1.187061 2 O -0.395574 3 O -0.395744 4 O -0.395744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187061 2 O -0.395574 3 O -0.395744 4 O -0.395744 Electronic spatial extent (au): = 245.8335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0011 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8368 YY= -31.1827 ZZ= -31.1816 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2302 YY= -2.1157 ZZ= -2.1146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4927 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0008 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4957 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.2278 YYYY= -128.6990 ZZZZ= -128.6833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9656 XXZZ= -23.9628 YYZZ= -42.8962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.801934450423D+02 E-N=-1.836077165364D+03 KE= 6.203494288722D+02 Symmetry A1 KE= 4.579907676648D+02 Symmetry A2 KE= 4.618582048161D+00 Symmetry B1 KE= 4.368988731041D+01 Symmetry B2 KE= 1.140501918488D+02 B after Tr= 0.000000 0.000000 0.024772 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.45309243 B2=1.45331115 B3=1.45331115 A1=120.00229801 A2=120.00229801 D1=180. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\O3S1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O3S opt\\0,1\S,0.,0., -0.0655450795\O,0.,0.,1.3875473458\O,1.2585752288,0.,-0.7922511332\O,- 1.2585752288,0.,-0.7922511332\\Version=EM64L-G09RevD.01\State=1-A1\HF= -623.7592086\RMSD=3.001e-09\RMSF=1.149e-04\Dipole=0.,0.,0.000416\Quadr upole=-1.5729567,3.1450729,-1.5721162,0.,0.,0.\PG=C02V [C2(S1O1),SGV(O 2)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 1 minutes 10.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 13:54:06 2017. 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-13362/110139/Gau-8814.chk" ------- O3S opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,-0.0655450795 O,0,0.,0.,1.3875473458 O,0,1.2585752288,0.,-0.7922511332 O,0,-1.2585752288,0.,-0.7922511332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4533 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4533 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0023 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0023 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9954 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 0.000000 0.000000 -0.065545 2 8 0 0.000000 0.000000 1.387547 3 8 0 1.258575 0.000000 -0.792251 4 8 0 -1.258575 0.000000 -0.792251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453092 0.000000 3 O 1.453311 2.517048 0.000000 4 O 1.453311 2.517048 2.517150 0.000000 Stoichiometry O3S Framework group C2V[C2(SO),SGV(O2)] Deg. of freedom 3 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 0.000064 2 8 0 0.000000 0.000000 1.453156 3 8 0 0.000000 1.258575 -0.726642 4 8 0 0.000000 -1.258575 -0.726642 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9745620 9.9734844 4.9870116 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1934450423 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= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/110139/Gau-8814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -623.759208561 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 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=3055686. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.33D-15 8.33D-09 XBig12= 3.55D+01 4.50D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.33D-15 8.33D-09 XBig12= 1.47D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 7.33D-15 8.33D-09 XBig12= 2.92D-01 2.40D-01. 12 vectors produced by pass 3 Test12= 7.33D-15 8.33D-09 XBig12= 1.80D-03 1.49D-02. 12 vectors produced by pass 4 Test12= 7.33D-15 8.33D-09 XBig12= 1.52D-05 9.95D-04. 12 vectors produced by pass 5 Test12= 7.33D-15 8.33D-09 XBig12= 3.85D-08 4.74D-05. 6 vectors produced by pass 6 Test12= 7.33D-15 8.33D-09 XBig12= 5.44D-11 3.16D-06. 3 vectors produced by pass 7 Test12= 7.33D-15 8.33D-09 XBig12= 7.17D-14 9.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 22.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.18140 -19.23852 -19.23849 -19.23848 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17399 -6.17399 -1.21139 -1.08347 Alpha occ. eigenvalues -- -1.08338 -0.64212 -0.55512 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42085 -0.42083 -0.39525 -0.39519 -0.34761 Alpha virt. eigenvalues -- -0.10860 -0.09816 0.14629 0.14630 0.23480 Alpha virt. eigenvalues -- 0.26555 0.34443 0.34449 0.60275 0.60280 Alpha virt. eigenvalues -- 0.72653 0.75420 0.75425 0.89767 0.89772 Alpha virt. eigenvalues -- 0.92492 0.94044 0.94046 0.98733 1.03035 Alpha virt. eigenvalues -- 1.10282 1.10293 1.23487 1.38126 1.38126 Alpha virt. eigenvalues -- 1.69658 1.71070 1.71076 1.72542 1.73862 Alpha virt. eigenvalues -- 1.73869 1.77344 1.90084 2.02928 2.02939 Alpha virt. eigenvalues -- 2.23646 2.23655 2.56700 2.75316 2.75329 Alpha virt. eigenvalues -- 3.48346 3.74531 3.74544 3.88663 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627111 0.395381 0.395224 0.395224 2 O 0.395381 8.090917 -0.045362 -0.045362 3 O 0.395224 -0.045362 8.091240 -0.045358 4 O 0.395224 -0.045362 -0.045358 8.091240 Mulliken charges: 1 1 S 1.187061 2 O -0.395574 3 O -0.395743 4 O -0.395743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187061 2 O -0.395574 3 O -0.395743 4 O -0.395743 APT charges: 1 1 S 1.557823 2 O -0.519401 3 O -0.519211 4 O -0.519211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.557823 2 O -0.519401 3 O -0.519211 4 O -0.519211 Electronic spatial extent (au): = 245.8335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0011 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8368 YY= -31.1827 ZZ= -31.1816 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2302 YY= -2.1157 ZZ= -2.1146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4927 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0008 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4957 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.2278 YYYY= -128.6990 ZZZZ= -128.6833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9656 XXZZ= -23.9628 YYZZ= -42.8962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.801934450423D+02 E-N=-1.836077165313D+03 KE= 6.203494288536D+02 Symmetry A1 KE= 4.579907676538D+02 Symmetry A2 KE= 4.618582035389D+00 Symmetry B1 KE= 4.368988731849D+01 Symmetry B2 KE= 1.140501918460D+02 Exact polarizability: 13.763 0.000 27.130 0.000 0.000 27.127 Approx polarizability: 20.435 0.000 55.707 0.000 0.000 55.692 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 --- -4.1950 0.0011 0.0036 0.0052 8.6140 13.3583 Low frequencies --- 454.7423 497.3648 498.2226 Diagonal vibrational polarizability: 4.2543540 5.3407657 5.3224090 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 B1 B2 A1 Frequencies -- 454.7422 497.3648 498.2226 Red. masses -- 22.8466 17.3060 17.3056 Frc consts -- 2.7836 2.5223 2.5310 IR Inten -- 32.6912 26.2616 26.2158 Atom AN X Y Z X Y Z X Y Z 1 16 0.65 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 -0.29 2 8 -0.44 0.00 0.00 0.00 0.71 0.00 0.00 0.00 -0.33 3 8 -0.44 0.00 0.00 0.00 -0.07 0.45 0.00 0.45 0.45 4 8 -0.44 0.00 0.00 0.00 -0.07 -0.45 0.00 -0.45 0.45 4 5 6 A1 B2 A1 Frequencies -- 1023.0715 1351.2226 1352.2478 Red. masses -- 15.9949 20.6157 20.6163 Frc consts -- 9.8638 22.1770 22.2112 IR Inten -- 0.0005 168.5145 168.5278 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.54 2 8 0.00 0.00 0.58 0.00 -0.03 0.00 0.00 0.00 -0.69 3 8 0.00 0.50 -0.29 0.00 -0.52 0.29 0.00 0.28 -0.19 4 8 0.00 -0.50 -0.29 0.00 -0.52 -0.29 0.00 -0.28 -0.19 ------------------- - 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 8 and mass 15.99491 Molecular mass: 79.95682 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 180.93438 180.95393 361.88831 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.47870 0.47865 0.23934 Rotational constants (GHZ): 9.97456 9.97348 4.98701 Zero-point vibrational energy 30964.6 (Joules/Mol) 7.40071 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 654.27 715.60 716.83 1471.97 1944.11 (Kelvin) 1945.58 Zero-point correction= 0.011794 (Hartree/Particle) Thermal correction to Energy= 0.015389 Thermal correction to Enthalpy= 0.016334 Thermal correction to Gibbs Free Energy= -0.014027 Sum of electronic and zero-point Energies= -623.747415 Sum of electronic and thermal Energies= -623.743819 Sum of electronic and thermal Enthalpies= -623.742875 Sum of electronic and thermal Free Energies= -623.773235 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.657 10.424 63.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.051 Rotational 0.889 2.981 22.609 Vibrational 7.880 4.462 2.238 Vibration 1 0.813 1.350 0.782 Vibration 2 0.853 1.256 0.665 Vibration 3 0.854 1.254 0.663 Q Log10(Q) Ln(Q) Total Bot 0.282981D+07 6.451758 14.855721 Total V=0 0.752504D+12 11.876509 27.346672 Vib (Bot) 0.516858D-05 -5.286629 -12.172913 Vib (Bot) 1 0.375654D+00 -0.425212 -0.979087 Vib (Bot) 2 0.331220D+00 -0.479884 -1.104973 Vib (Bot) 3 0.330399D+00 -0.480961 -1.107455 Vib (V=0) 0.137443D+01 0.138122 0.318038 Vib (V=0) 1 0.112539D+01 0.051304 0.118132 Vib (V=0) 2 0.109976D+01 0.041296 0.095088 Vib (V=0) 3 0.109930D+01 0.041117 0.094676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281021D+08 7.448738 17.151354 Rotational 0.194827D+05 4.289648 9.877280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000312335 2 8 0.000000000 0.000000000 0.000228637 3 8 -0.000049998 0.000000000 0.000041849 4 8 0.000049998 0.000000000 0.000041849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312335 RMS 0.000114866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228637 RMS 0.000093473 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 0.63300 R2 0.00078 0.63153 R3 0.00078 0.00076 0.63153 A1 0.01220 0.01212 -0.02409 0.17740 A2 0.01220 -0.02409 0.01212 -0.08850 0.17740 A3 -0.02440 0.01197 0.01197 -0.08890 -0.08890 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.17780 D1 0.00000 0.09440 ITU= 0 Eigenvalues --- 0.09440 0.26233 0.26311 0.63329 0.63433 Eigenvalues --- 0.63558 Angle between quadratic step and forces= 14.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.57D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74595 0.00023 0.00000 0.00037 0.00037 2.74632 R2 2.74636 -0.00006 0.00000 -0.00011 -0.00011 2.74625 R3 2.74636 -0.00006 0.00000 -0.00011 -0.00011 2.74625 A1 2.09444 -0.00001 0.00000 -0.00006 -0.00006 2.09438 A2 2.09444 -0.00001 0.00000 -0.00006 -0.00006 2.09438 A3 2.09431 0.00002 0.00000 0.00012 0.00012 2.09444 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-5.074599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4533 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4533 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0023 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0023 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9954 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\O3S1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\O3S opt\\0,1\S,0.,0.,-0.0655450795\O,0.,0.,1.3875473458\O,1.2585752 288,0.,-0.7922511332\O,-1.2585752288,0.,-0.7922511332\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-623.7592086\RMSD=4.894e-10\RMSF=1.149e-04\Zer oPoint=0.0117938\Thermal=0.0153894\Dipole=0.,0.,0.0004159\DipoleDeriv= 1.93578,0.,0.,0.,0.8021381,0.,0.,0.,1.9355524,-0.4903678,0.,0.,0.,-0.2 673501,0.,0.,0.,-0.8004858,-0.7227061,0.,0.1341462,0.,-0.267394,0.,0.1 341125,0.,-0.5675333,-0.7227061,0.,-0.1341462,0.,-0.267394,0.,-0.13411 25,0.,-0.5675333\Polar=27.1303325,0.,13.7633602,0.,0.,27.1266365\PG=C0 2V [C2(S1O1),SGV(O2)]\NImag=0\\1.03622288,0.,0.15015524,0.,0.,1.037961 88,-0.08294894,0.,0.,0.07054191,0.,-0.05009683,0.,0.,0.01678600,0.,0., -0.60914429,0.,0.,0.63299878,-0.47663697,0.,0.22730493,0.00620352,0.,- 0.00598962,0.49124038,0.,-0.05002920,0.,0.,0.01665542,0.,0.,0.01668157 ,0.22739931,0.,-0.21440879,0.03708619,0.,-0.01192724,-0.24290041,0.,0. 21095330,-0.47663697,0.,-0.22730493,0.00620352,0.,0.00598962,-0.020806 93,0.,-0.02158509,0.49124038,0.,-0.05002920,0.,0.,0.01665542,0.,0.,0.0 1669222,0.,0.,0.01668157,-0.22739931,0.,-0.21440879,-0.03708619,0.,-0. 01192724,0.02158509,0.,0.01538273,0.24290041,0.,0.21095330\\0.,0.,0.00 031234,0.,0.,-0.00022864,0.00005000,0.,-0.00004185,-0.00005000,0.,-0.0 0004185\\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 32.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 13:54:09 2017.