Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110393/Gau-3458.inp" -scrdir="/scratch/webmo-13362/110393/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3459. 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(-2) ------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.56821 B2 1.56821 B3 1.56821 A1 107.60135 A2 107.60135 D1 -115.68802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 estimate D2E/DX2 ! ! R2 R(1,3) 1.5682 estimate D2E/DX2 ! ! R3 R(1,4) 1.5682 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.6014 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.6014 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.6014 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 115.688 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 1.568206 3 8 0 1.494788 0.000000 -0.474213 4 8 0 -0.647947 1.347054 -0.474213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.568206 0.000000 3 O 1.568206 2.530981 0.000000 4 O 1.568206 2.530981 2.530981 0.000000 Stoichiometry O3S(2-) Framework group C3V[C3(S),3SGV(O)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.341515 2 8 0 0.000000 1.461263 -0.227677 3 8 0 1.265491 -0.730631 -0.227677 4 8 0 -1.265491 -0.730631 -0.227677 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7973079 8.7973079 4.9323904 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.7207662470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.15D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3290388. 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) = -623.648195182 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.54873 -18.61768 -18.61768 -18.61768 -7.57715 Alpha occ. eigenvalues -- -5.54231 -5.54231 -5.53609 -0.55256 -0.43512 Alpha occ. eigenvalues -- -0.43512 -0.09852 0.05489 0.05489 0.05735 Alpha occ. eigenvalues -- 0.17440 0.17440 0.20924 0.20924 0.24230 Alpha occ. eigenvalues -- 0.27035 Alpha virt. eigenvalues -- 0.56136 0.56136 0.62226 0.72256 0.79918 Alpha virt. eigenvalues -- 0.83397 0.83397 1.17354 1.17354 1.22449 Alpha virt. eigenvalues -- 1.27728 1.27728 1.39783 1.42955 1.42955 Alpha virt. eigenvalues -- 1.49259 1.51699 1.52272 1.52272 1.61765 Alpha virt. eigenvalues -- 1.61765 1.73939 1.73939 2.01840 2.27606 Alpha virt. eigenvalues -- 2.30349 2.30584 2.30584 2.32632 2.32632 Alpha virt. eigenvalues -- 2.34007 2.39356 2.39356 2.59866 2.62182 Alpha virt. eigenvalues -- 2.62182 2.96956 3.18393 3.18393 4.06491 Alpha virt. eigenvalues -- 4.06491 4.28923 4.51151 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.271938 0.073461 0.073461 0.073461 2 O 0.073461 8.844369 -0.040968 -0.040968 3 O 0.073461 -0.040968 8.844369 -0.040968 4 O 0.073461 -0.040968 -0.040968 8.844369 Mulliken charges: 1 1 S 0.507679 2 O -0.835893 3 O -0.835893 4 O -0.835893 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.507679 2 O -0.835893 3 O -0.835893 4 O -0.835893 Electronic spatial extent (au): = 285.3253 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3173 Tot= 1.3173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3097 YY= -44.3097 ZZ= -34.0646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4150 YY= -3.4150 ZZ= 6.8300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -9.2899 ZZZ= -3.9608 XYY= 0.0000 XXY= 9.2899 XXZ= 2.1364 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1364 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.6317 YYYY= -172.6317 ZZZZ= -51.9445 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4593 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.5439 XXZZ= -34.4008 YYZZ= -34.4008 XXYZ= -1.4593 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.697207662470D+02 E-N=-1.840050485852D+03 KE= 6.206961794692D+02 Symmetry A' KE= 5.037895241644D+02 Symmetry A" KE= 1.169066553048D+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 0.000002228 0.000003544 0.000001631 2 8 -0.000010475 -0.000016663 0.000046402 3 8 0.000041062 -0.000016663 -0.000024016 4 8 -0.000032815 0.000029781 -0.000024016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046402 RMS 0.000025235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046402 RMS 0.000038758 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57893 R2 0.00000 0.57893 R3 0.00000 0.00000 0.57893 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 0.03040 ITU= 0 Eigenvalues --- 0.10706 0.25000 0.25000 0.57893 0.57893 Eigenvalues --- 0.57893 RFO step: Lambda=-4.15639707D-08 EMin= 1.07056423D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022655 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.48D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96348 0.00005 0.00000 0.00008 0.00007 2.96355 R2 2.96348 0.00005 0.00000 0.00008 0.00007 2.96355 R3 2.96348 0.00005 0.00000 0.00008 0.00007 2.96355 A1 1.87800 0.00001 0.00000 0.00016 0.00018 1.87818 A2 1.87800 0.00003 0.00000 0.00020 0.00018 1.87818 A3 1.87800 0.00003 0.00000 0.00020 0.00018 1.87818 D1 2.01914 0.00004 0.00000 0.00039 0.00040 2.01954 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.066189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5682 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5682 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6014 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.6014 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.6014 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 115.688 -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 0.000000 2 8 0 0.000000 0.000000 1.568206 3 8 0 1.494788 0.000000 -0.474213 4 8 0 -0.647947 1.347054 -0.474213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.568206 0.000000 3 O 1.568206 2.530981 0.000000 4 O 1.568206 2.530981 2.530981 0.000000 Stoichiometry O3S(2-) Framework group C3V[C3(S),3SGV(O)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.341515 2 8 0 0.000000 1.461263 -0.227677 3 8 0 1.265491 -0.730631 -0.227677 4 8 0 -1.265491 -0.730631 -0.227677 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7973079 8.7973079 4.9323904 B after Tr= 0.000000 0.000000 0.000000 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=1.56820555 B2=1.56820555 B3=1.56820555 A1=107.60135396 A2=107.60135396 D1=-115.68801904 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\O3S1(2-)\BESSELMAN\22-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O3S(-2)\\-2,1\S,0 .0000000001,0.0000000002,-0.0000000006\O,0.,0.0000000001,1.5682055539\ O,1.4947876941,-0.0000000004,-0.4742134661\O,-0.6479465978,1.347054363 ,-0.4742134662\\Version=EM64L-G09RevD.01\State=1-A1\HF=-623.6481952\RM SD=4.633e-09\RMSF=2.523e-05\Dipole=-0.2570299,-0.4088526,-0.1881128\Qu adrupole=-0.6656113,2.2011508,-1.5355395,2.9799404,1.3710681,2.1809326 \PG=C03V [C3(S1),3SGV(O1)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 21:17:58 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-13362/110393/Gau-3459.chk" ------- O3S(-2) ------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.0000000001,0.0000000002,-0.0000000005 O,0,0.,0.,1.568205554 O,0,1.4947876941,-0.0000000004,-0.474213466 O,0,-0.6479465978,1.347054363,-0.4742134661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5682 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5682 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.6014 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.6014 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.6014 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 115.688 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 0.000000 2 8 0 0.000000 0.000000 1.568206 3 8 0 1.494788 0.000000 -0.474213 4 8 0 -0.647947 1.347054 -0.474213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.568206 0.000000 3 O 1.568206 2.530981 0.000000 4 O 1.568206 2.530981 2.530981 0.000000 Stoichiometry O3S(2-) Framework group C3V[C3(S),3SGV(O)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.341515 2 8 0 0.000000 1.461263 -0.227677 3 8 0 1.265491 -0.730631 -0.227677 4 8 0 -1.265491 -0.730631 -0.227677 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7973079 8.7973079 4.9323904 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.7207662470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.15D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110393/Gau-3459.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3290388. 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) = -623.648195182 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 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=3259908. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.00D-14 1.11D-08 XBig12= 3.09D+01 3.27D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-14 1.11D-08 XBig12= 1.04D+01 8.47D-01. 9 vectors produced by pass 2 Test12= 1.00D-14 1.11D-08 XBig12= 3.64D-01 2.46D-01. 9 vectors produced by pass 3 Test12= 1.00D-14 1.11D-08 XBig12= 9.56D-03 3.56D-02. 9 vectors produced by pass 4 Test12= 1.00D-14 1.11D-08 XBig12= 4.19D-05 3.25D-03. 9 vectors produced by pass 5 Test12= 1.00D-14 1.11D-08 XBig12= 1.65D-07 1.32D-04. 8 vectors produced by pass 6 Test12= 1.00D-14 1.11D-08 XBig12= 5.15D-10 8.25D-06. 3 vectors produced by pass 7 Test12= 1.00D-14 1.11D-08 XBig12= 1.39D-12 3.62D-07. 1 vectors produced by pass 8 Test12= 1.00D-14 1.11D-08 XBig12= 3.03D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 66 with 9 vectors. Isotropic polarizability for W= 0.000000 27.27 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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.54873 -18.61768 -18.61768 -18.61768 -7.57715 Alpha occ. eigenvalues -- -5.54231 -5.54231 -5.53609 -0.55256 -0.43512 Alpha occ. eigenvalues -- -0.43512 -0.09852 0.05489 0.05489 0.05735 Alpha occ. eigenvalues -- 0.17440 0.17440 0.20924 0.20924 0.24230 Alpha occ. eigenvalues -- 0.27035 Alpha virt. eigenvalues -- 0.56136 0.56136 0.62226 0.72256 0.79918 Alpha virt. eigenvalues -- 0.83397 0.83397 1.17354 1.17354 1.22449 Alpha virt. eigenvalues -- 1.27728 1.27728 1.39783 1.42955 1.42955 Alpha virt. eigenvalues -- 1.49259 1.51699 1.52272 1.52272 1.61765 Alpha virt. eigenvalues -- 1.61765 1.73939 1.73939 2.01840 2.27606 Alpha virt. eigenvalues -- 2.30349 2.30584 2.30584 2.32632 2.32632 Alpha virt. eigenvalues -- 2.34007 2.39356 2.39356 2.59866 2.62182 Alpha virt. eigenvalues -- 2.62182 2.96956 3.18393 3.18393 4.06491 Alpha virt. eigenvalues -- 4.06491 4.28923 4.51151 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.271938 0.073461 0.073461 0.073461 2 O 0.073461 8.844369 -0.040968 -0.040968 3 O 0.073461 -0.040968 8.844369 -0.040968 4 O 0.073461 -0.040968 -0.040968 8.844369 Mulliken charges: 1 1 S 0.507679 2 O -0.835893 3 O -0.835893 4 O -0.835893 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.507679 2 O -0.835893 3 O -0.835893 4 O -0.835893 APT charges: 1 1 S 1.195540 2 O -1.065142 3 O -1.065171 4 O -1.065171 Sum of APT charges = -1.99994 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.195540 2 O -1.065142 3 O -1.065171 4 O -1.065171 Electronic spatial extent (au): = 285.3253 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3173 Tot= 1.3173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3097 YY= -44.3097 ZZ= -34.0646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4150 YY= -3.4150 ZZ= 6.8300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -9.2899 ZZZ= -3.9608 XYY= 0.0000 XXY= 9.2899 XXZ= 2.1364 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1364 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.6317 YYYY= -172.6317 ZZZZ= -51.9445 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4593 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.5439 XXZZ= -34.4008 YYZZ= -34.4008 XXYZ= -1.4593 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.697207662470D+02 E-N=-1.840050485363D+03 KE= 6.206961791531D+02 Symmetry A' KE= 5.037895239498D+02 Symmetry A" KE= 1.169066552033D+02 Exact polarizability: 30.457 0.000 30.465 0.000 -0.005 20.885 Approx polarizability: 53.112 0.000 53.112 0.000 0.000 28.721 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 --- -25.4274 -13.9606 -13.9380 -0.0086 0.1811 0.2422 Low frequencies --- 428.1648 428.1652 577.7331 Diagonal vibrational polarizability: 9.8465616 9.8451623 4.7760670 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 E E A1 Frequencies -- 428.1648 428.1651 577.7331 Red. masses -- 16.8646 16.8646 18.5109 Frc consts -- 1.8216 1.8216 3.6403 IR Inten -- 5.5182 5.5192 24.0991 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.23 0.00 -0.23 0.00 0.00 0.00 0.00 0.40 2 8 0.00 -0.38 -0.12 0.69 0.00 0.00 0.00 -0.46 -0.26 3 8 0.46 0.42 0.06 -0.11 0.46 -0.10 -0.40 0.23 -0.26 4 8 -0.46 0.42 0.06 -0.11 -0.46 0.10 0.40 0.23 -0.26 4 5 6 A1 E E Frequencies -- 919.2624 955.0429 955.0571 Red. masses -- 19.1322 20.3985 20.3986 Frc consts -- 9.5256 10.9621 10.9625 IR Inten -- 88.9606 306.2717 306.2384 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.44 0.52 0.00 0.00 0.00 0.52 0.00 2 8 0.00 0.43 -0.30 -0.06 0.00 0.00 0.00 -0.64 0.27 3 8 0.37 -0.21 -0.30 -0.49 0.25 0.24 0.25 -0.21 -0.14 4 8 -0.37 -0.21 -0.30 -0.49 -0.25 -0.24 -0.25 -0.21 -0.14 ------------------- - 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 -- 205.14699 205.14699 365.89586 X -0.27723 0.96080 0.00000 Y 0.96080 0.27723 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.42220 0.42220 0.23672 Rotational constants (GHZ): 8.79731 8.79731 4.93239 Zero-point vibrational energy 25500.9 (Joules/Mol) 6.09487 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 616.03 616.03 831.23 1322.61 1374.09 (Kelvin) 1374.11 Zero-point correction= 0.009713 (Hartree/Particle) Thermal correction to Energy= 0.013422 Thermal correction to Enthalpy= 0.014366 Thermal correction to Gibbs Free Energy= -0.015894 Sum of electronic and zero-point Energies= -623.638482 Sum of electronic and thermal Energies= -623.634773 Sum of electronic and thermal Enthalpies= -623.633829 Sum of electronic and thermal Free Energies= -623.664089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.422 11.191 63.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.051 Rotational 0.889 2.981 22.064 Vibrational 6.645 5.230 2.572 Vibration 1 0.790 1.409 0.865 Vibration 2 0.790 1.409 0.865 Vibration 3 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.204522D+08 7.310741 16.833603 Total V=0 0.600217D+12 11.778308 27.120557 Vib (Bot) 0.491511D-04 -4.308466 -9.920611 Vib (Bot) 1 0.407525D+00 -0.389846 -0.897653 Vib (Bot) 2 0.407525D+00 -0.389846 -0.897654 Vib (Bot) 3 0.264357D+00 -0.577809 -1.330454 Vib (V=0) 0.144245D+01 0.159101 0.366343 Vib (V=0) 1 0.114504D+01 0.058821 0.135440 Vib (V=0) 2 0.114504D+01 0.058821 0.135439 Vib (V=0) 3 0.106558D+01 0.027588 0.063523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281021D+08 7.448738 17.151354 Rotational 0.148071D+05 4.170469 9.602860 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002220 0.000003532 0.000001625 2 8 -0.000010474 -0.000016661 0.000046411 3 8 0.000041071 -0.000016661 -0.000024018 4 8 -0.000032817 0.000029790 -0.000024018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046411 RMS 0.000025239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046411 RMS 0.000038762 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 0.34459 R2 0.01903 0.34459 R3 0.01903 0.01904 0.34459 A1 0.00173 0.00174 -0.00548 0.11669 A2 -0.00064 -0.01051 0.00050 -0.07491 0.34438 A3 -0.01050 -0.00065 0.00050 -0.07491 0.02838 D1 -0.00361 -0.00361 -0.00588 0.06023 0.10089 A3 D1 A3 0.34439 D1 0.10090 0.17195 ITU= 0 Eigenvalues --- 0.20018 0.30983 0.32554 0.33174 0.38140 Eigenvalues --- 0.46249 Angle between quadratic step and forces= 14.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012820 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.94D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96348 0.00005 0.00000 0.00012 0.00012 2.96360 R2 2.96348 0.00005 0.00000 0.00012 0.00012 2.96360 R3 2.96348 0.00005 0.00000 0.00012 0.00012 2.96360 A1 1.87800 0.00001 0.00000 0.00007 0.00007 1.87807 A2 1.87800 0.00003 0.00000 0.00007 0.00007 1.87807 A3 1.87800 0.00003 0.00000 0.00007 0.00007 1.87807 D1 2.01914 0.00004 0.00000 0.00015 0.00015 2.01928 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.424090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5682 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5682 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6014 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.6014 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.6014 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 115.688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\O3S1(2-)\BESSELMAN\22-Apr-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\O3S(-2)\\-2,1\S,0.0000000001,0.0000000002,-0.0000000005\O,0.,0. ,1.568205554\O,1.4947876941,-0.0000000004,-0.474213466\O,-0.6479465978 ,1.347054363,-0.4742134661\\Version=EM64L-G09RevD.01\State=1-A1\HF=-62 3.6481952\RMSD=9.453e-10\RMSF=2.524e-05\ZeroPoint=0.0097128\Thermal=0. 0134217\Dipole=-0.2570299,-0.4088527,-0.1881128\DipoleDeriv=1.2680856, -0.324634,-0.1493231,-0.324634,0.9557812,-0.2375255,-0.1493118,-0.2375 075,1.362754,-0.7454657,-0.0004857,-0.076694,-0.0004857,-0.7459329,-0. 1219958,0.0636459,0.1012404,-1.7040276,-1.6201893,0.0963358,0.3410799, -0.1164646,-0.7459624,0.0364203,0.2007699,-0.0311098,-0.82936,-0.90236 39,0.2288166,-0.1150274,0.4416169,-1.4637878,0.3231573,-0.115063,0.167 4422,-0.82936\Polar=28.1024765,-3.7458897,24.4988558,-1.7226388,-2.740 1695,29.2060855\PG=C03V [C3(S1),3SGV(O1)]\NImag=0\\0.48627777,-0.02123 105,0.46585308,-0.00977951,-0.01555608,0.49249602,-0.06972799,-0.01129 295,-0.03117493,0.04898285,-0.01129295,-0.08059202,-0.04958939,-0.0039 2217,0.04520964,-0.01395475,-0.02219756,-0.33123155,0.00046604,0.00074 132,0.34459313,-0.32032246,-0.02457861,0.06555023,0.01190701,0.0066203 6,0.01784544,0.31783084,-0.05068103,-0.08058992,0.00423299,0.01006881, 0.01615655,0.00375125,-0.00047942,0.04520964,0.04832687,-0.00404810,-0 .08063222,0.04074532,0.00846307,-0.00668059,-0.08482456,-0.00396272,0. 07574514,-0.09623625,0.05710668,-0.02459947,0.00883879,0.00859296,-0.0 0435497,-0.00940925,0.04109453,-0.00424616,0.09680884,0.08320910,-0.30 467614,0.06090662,0.00514451,0.01922477,0.01770779,0.01843443,0.019224 77,-0.00045104,-0.10679321,0.26623163,-0.02459629,0.04179588,-0.080632 22,-0.01003525,0.04038686,-0.00668059,0.00143412,-0.00402201,0.0115674 5,0.03319788,-0.07815888,0.07574514\\-0.00000222,-0.00000353,-0.000001 62,0.00001047,0.00001666,-0.00004641,-0.00004107,0.00001666,0.00002402 ,0.00003282,-0.00002979,0.00002402\\\@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 21:18:01 2017.