Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110071/Gau-2808.inp" -scrdir="/scratch/webmo-13362/110071/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2809. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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; ----------- O4S(-2) opt ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 Variables: B1 1.75 B2 1.75 B3 1.75 B4 1.75 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.75 estimate D2E/DX2 ! ! R2 R(1,3) 1.75 estimate D2E/DX2 ! ! R3 R(1,4) 1.75 estimate D2E/DX2 ! ! R4 R(1,5) 1.75 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 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 1.750000 3 8 0 1.649916 0.000000 -0.583333 4 8 0 -0.824958 -1.428869 -0.583333 5 8 0 -0.824958 1.428869 -0.583333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.750000 0.000000 3 O 1.750000 2.857738 0.000000 4 O 1.750000 2.857738 2.857738 0.000000 5 O 1.750000 2.857738 2.857738 2.857738 0.000000 Stoichiometry O4S(2-) Framework group TD[O(S),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 1.010363 1.010363 1.010363 3 8 0 -1.010363 -1.010363 1.010363 4 8 0 -1.010363 1.010363 -1.010363 5 8 0 1.010363 -1.010363 -1.010363 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8689261 3.8689261 3.8689261 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 22 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.9287363860 Hartrees. NAtoms= 5 NActive= 5 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= 79 RedAO= T EigKep= 5.95D-03 NBF= 22 19 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 22 19 19 19 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) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6292147. 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) = -698.824016424 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.69611 -18.71560 -18.71560 -18.71560 -18.71560 Alpha occ. eigenvalues -- -7.71325 -5.67763 -5.67763 -5.67763 -0.57316 Alpha occ. eigenvalues -- -0.47270 -0.47270 -0.47270 -0.20491 -0.01012 Alpha occ. eigenvalues -- -0.01012 -0.01012 0.12487 0.12487 0.12812 Alpha occ. eigenvalues -- 0.12812 0.12812 0.16559 0.16559 0.16559 Alpha virt. eigenvalues -- 0.37175 0.46127 0.46127 0.46127 0.71424 Alpha virt. eigenvalues -- 0.76932 0.76932 0.76932 1.02915 1.02915 Alpha virt. eigenvalues -- 1.18078 1.18078 1.18078 1.30508 1.33733 Alpha virt. eigenvalues -- 1.33733 1.33733 1.37027 1.37027 1.41226 Alpha virt. eigenvalues -- 1.41226 1.41226 1.50831 1.50831 1.50831 Alpha virt. eigenvalues -- 1.77254 1.77254 1.77254 2.04590 2.20439 Alpha virt. eigenvalues -- 2.20439 2.20439 2.25063 2.25063 2.25102 Alpha virt. eigenvalues -- 2.25102 2.25102 2.25369 2.25369 2.25369 Alpha virt. eigenvalues -- 2.41410 2.41410 2.44615 2.44615 2.44615 Alpha virt. eigenvalues -- 2.56942 2.84023 2.84023 2.84023 3.98842 Alpha virt. eigenvalues -- 3.98842 3.98842 4.27095 4.41830 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 13.993459 0.226496 0.226496 0.226496 0.226496 2 O 0.226496 8.628602 -0.026652 -0.026652 -0.026652 3 O 0.226496 -0.026652 8.628602 -0.026652 -0.026652 4 O 0.226496 -0.026652 -0.026652 8.628602 -0.026652 5 O 0.226496 -0.026652 -0.026652 -0.026652 8.628602 Mulliken charges: 1 1 S 1.100559 2 O -0.775140 3 O -0.775140 4 O -0.775140 5 O -0.775140 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.100559 2 O -0.775140 3 O -0.775140 4 O -0.775140 5 O -0.775140 Electronic spatial extent (au): = 461.3266 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9287 YY= -49.9287 ZZ= -49.9287 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -11.9611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8567 YYYY= -197.8567 ZZZZ= -197.8567 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9600 XXZZ= -71.9600 YYZZ= -71.9600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.259287363860D+02 E-N=-2.129880184733D+03 KE= 6.940099111335D+02 Symmetry A KE= 3.569835704442D+02 Symmetry B1 KE= 1.123421135631D+02 Symmetry B2 KE= 1.123421135631D+02 Symmetry B3 KE= 1.123421135631D+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 0.000000000 2 8 0.000000000 0.000000000 -0.098544223 3 8 -0.092908384 0.000000000 0.032848074 4 8 0.046454192 0.080461021 0.032848074 5 8 0.046454192 -0.080461021 0.032848074 ------------------------------------------------------------------- Cartesian Forces: Max 0.098544223 RMS 0.050888018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098544223 RMS 0.052674103 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.30487 R2 0.00000 0.30487 R3 0.00000 0.00000 0.30487 R4 0.00000 0.00000 0.00000 0.30487 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00635 D2 0.00000 0.00635 D3 0.00000 0.00000 0.00635 D4 0.00000 0.00000 0.00000 0.00635 ITU= 0 Eigenvalues --- 0.08132 0.09110 0.13630 0.25000 0.25000 Eigenvalues --- 0.30487 0.30487 0.30487 0.30487 RFO step: Lambda=-9.67235231D-02 EMin= 8.13173623D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.09854 0.00000 -0.15000 -0.15000 3.15702 R2 3.30702 -0.09854 0.00000 -0.15000 -0.15000 3.15702 R3 3.30702 -0.09854 0.00000 -0.15000 -0.15000 3.15702 R4 3.30702 -0.09854 0.00000 -0.15000 -0.15000 3.15702 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.098544 0.000450 NO RMS Force 0.052674 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-4.540724D-02 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 1.670623 3 8 0 1.575079 0.000000 -0.556874 4 8 0 -0.787539 -1.364058 -0.556874 5 8 0 -0.787539 1.364058 -0.556874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.670623 0.000000 3 O 1.670623 2.728117 0.000000 4 O 1.670623 2.728117 2.728117 0.000000 5 O 1.670623 2.728117 2.728117 2.728117 0.000000 Stoichiometry O4S(2-) Framework group TD[O(S),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.964535 0.964535 0.964535 3 8 0 -0.964535 -0.964535 0.964535 4 8 0 -0.964535 0.964535 -0.964535 5 8 0 0.964535 -0.964535 -0.964535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2453100 4.2453100 4.2453100 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 22 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.6633223545 Hartrees. NAtoms= 5 NActive= 5 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= 79 RedAO= T EigKep= 4.89D-03 NBF= 22 19 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 22 19 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110071/Gau-2809.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) 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=6292147. 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) = -698.878862998 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0067 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 0.000000000 2 8 0.000000000 0.000000000 -0.082023788 3 8 -0.077332769 0.000000000 0.027341263 4 8 0.038666384 0.066972142 0.027341263 5 8 0.038666384 -0.066972142 0.027341263 ------------------------------------------------------------------- Cartesian Forces: Max 0.082023788 RMS 0.042356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082023788 RMS 0.043843559 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.48D-02 DEPred=-4.54D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.21D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.25619 R2 -0.04868 0.25619 R3 -0.04868 -0.04868 0.25619 R4 -0.04868 -0.04868 -0.04868 0.25619 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00635 D2 0.00000 0.00635 D3 0.00000 0.00000 0.00635 D4 0.00000 0.00000 0.00000 0.00635 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.575 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.91541. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.04666984 Iteration 2 RMS(Cart)= 0.04666984 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15702 -0.08202 -0.28731 0.00000 -0.28731 2.86971 R2 3.15702 -0.08202 -0.28731 0.00000 -0.28731 2.86971 R3 3.15702 -0.08202 -0.28731 0.00000 -0.28731 2.86971 R4 3.15702 -0.08202 -0.28731 0.00000 -0.28731 2.86971 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.082024 0.000450 NO RMS Force 0.043844 0.000300 NO Maximum Displacement 0.287311 0.001800 NO RMS Displacement 0.153574 0.001200 NO Predicted change in Energy=-7.608244D-02 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 1.518585 3 8 0 1.431736 0.000000 -0.506195 4 8 0 -0.715868 -1.239919 -0.506195 5 8 0 -0.715868 1.239919 -0.506195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.518585 0.000000 3 O 1.518585 2.479839 0.000000 4 O 1.518585 2.479839 2.479839 0.000000 5 O 1.518585 2.479839 2.479839 2.479839 0.000000 Stoichiometry O4S(2-) Framework group TD[O(S),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.876755 0.876755 0.876755 3 8 0 -0.876755 -0.876755 0.876755 4 8 0 -0.876755 0.876755 -0.876755 5 8 0 0.876755 -0.876755 -0.876755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1379328 5.1379328 5.1379328 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 22 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.3577215986 Hartrees. NAtoms= 5 NActive= 5 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= 79 RedAO= T EigKep= 3.72D-03 NBF= 22 19 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 22 19 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110071/Gau-2809.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) 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=6292147. 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) = -698.931863605 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000000000 2 8 0.000000000 0.000000000 0.006320193 3 8 0.005958736 0.000000000 -0.002106731 4 8 -0.002979368 -0.005160416 -0.002106731 5 8 -0.002979368 0.005160416 -0.002106731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320193 RMS 0.003263734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006320193 RMS 0.003378286 Search for a local minimum. Step number 3 out of a maximum of 24 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 R4 A1 R1 0.30553 R2 0.00065 0.30553 R3 0.00065 0.00065 0.30553 R4 0.00065 0.00065 0.00065 0.30553 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00635 D2 0.00000 0.00635 D3 0.00000 0.00000 0.00635 D4 0.00000 0.00000 0.00000 0.00635 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08132 0.09110 0.13630 0.25000 0.25000 Eigenvalues --- 0.30487 0.30487 0.30487 0.30749 RFO step: Lambda= 0.00000000D+00 EMin= 8.13173623D-02 Quartic linear search produced a step of -0.04520. Iteration 1 RMS(Cart)= 0.00694092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86971 0.00632 0.01299 0.00000 0.01299 2.88269 R2 2.86971 0.00632 0.01299 0.00000 0.01299 2.88269 R3 2.86971 0.00632 0.01299 0.00000 0.01299 2.88269 R4 2.86971 0.00632 0.01299 0.00000 0.01299 2.88269 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.006320 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.012985 0.001800 NO RMS Displacement 0.006941 0.001200 NO Predicted change in Energy=-2.245830D-04 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 1.525456 3 8 0 1.438214 0.000000 -0.508485 4 8 0 -0.719107 -1.245530 -0.508485 5 8 0 -0.719107 1.245530 -0.508485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.525456 0.000000 3 O 1.525456 2.491060 0.000000 4 O 1.525456 2.491060 2.491060 0.000000 5 O 1.525456 2.491060 2.491060 2.491060 0.000000 Stoichiometry O4S(2-) Framework group TD[O(S),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.880723 0.880723 0.880723 3 8 0 -0.880723 -0.880723 0.880723 4 8 0 -0.880723 0.880723 -0.880723 5 8 0 0.880723 -0.880723 -0.880723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0917488 5.0917488 5.0917488 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 22 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.1849250772 Hartrees. NAtoms= 5 NActive= 5 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= 79 RedAO= T EigKep= 3.75D-03 NBF= 22 19 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 22 19 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110071/Gau-2809.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=6292147. 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) = -698.932023602 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000000000 2 8 0.000000000 0.000000000 -0.000109943 3 8 -0.000103655 0.000000000 0.000036648 4 8 0.000051828 0.000089768 0.000036648 5 8 0.000051828 -0.000089768 0.000036648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109943 RMS 0.000056774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109943 RMS 0.000058767 Search for a local minimum. Step number 4 out of a maximum of 24 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= -1.60D-04 DEPred=-2.25D-04 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.7912D-02 Trust test= 7.12D-01 RLast= 2.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35245 R2 0.04758 0.35245 R3 0.04758 0.04758 0.35245 R4 0.04758 0.04758 0.04758 0.35245 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00635 D2 0.00000 0.00635 D3 0.00000 0.00000 0.00635 D4 0.00000 0.00000 0.00000 0.00635 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08132 0.09110 0.13630 0.25000 0.25000 Eigenvalues --- 0.30487 0.30487 0.30487 0.49519 RFO step: Lambda= 0.00000000D+00 EMin= 8.13173623D-02 Quartic linear search produced a step of -0.01749. Iteration 1 RMS(Cart)= 0.00012142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.10D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88269 -0.00011 -0.00023 0.00000 -0.00023 2.88247 R2 2.88269 -0.00011 -0.00023 0.00000 -0.00023 2.88247 R3 2.88269 -0.00011 -0.00023 0.00000 -0.00023 2.88247 R4 2.88269 -0.00011 -0.00023 0.00000 -0.00023 2.88247 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.879347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5255 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5255 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5255 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5255 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -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 0.000000 2 8 0 0.000000 0.000000 1.525456 3 8 0 1.438214 0.000000 -0.508485 4 8 0 -0.719107 -1.245530 -0.508485 5 8 0 -0.719107 1.245530 -0.508485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.525456 0.000000 3 O 1.525456 2.491060 0.000000 4 O 1.525456 2.491060 2.491060 0.000000 5 O 1.525456 2.491060 2.491060 2.491060 0.000000 Stoichiometry O4S(2-) Framework group TD[O(S),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.880723 0.880723 0.880723 3 8 0 -0.880723 -0.880723 0.880723 4 8 0 -0.880723 0.880723 -0.880723 5 8 0 0.880723 -0.880723 -0.880723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0917488 5.0917488 5.0917488 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.67085 -18.66664 -18.66664 -18.66664 -18.66663 Alpha occ. eigenvalues -- -7.68487 -5.64997 -5.64997 -5.64997 -0.65625 Alpha occ. eigenvalues -- -0.50095 -0.50095 -0.50095 -0.12213 -0.01137 Alpha occ. eigenvalues -- -0.01137 -0.01137 0.11504 0.11504 0.12592 Alpha occ. eigenvalues -- 0.12592 0.12592 0.19555 0.19555 0.19555 Alpha virt. eigenvalues -- 0.56244 0.61599 0.61599 0.61599 0.71717 Alpha virt. eigenvalues -- 0.80208 0.80208 0.80208 1.12225 1.12225 Alpha virt. eigenvalues -- 1.23128 1.23128 1.23128 1.30691 1.35443 Alpha virt. eigenvalues -- 1.35443 1.48253 1.48253 1.48253 1.48534 Alpha virt. eigenvalues -- 1.48534 1.48534 1.64295 1.64295 1.64295 Alpha virt. eigenvalues -- 1.78047 1.78047 1.78047 2.06253 2.22807 Alpha virt. eigenvalues -- 2.22807 2.22807 2.26364 2.26364 2.28261 Alpha virt. eigenvalues -- 2.28261 2.28261 2.29809 2.29809 2.29809 Alpha virt. eigenvalues -- 2.61123 2.61123 2.61123 2.66672 2.66672 Alpha virt. eigenvalues -- 2.94009 3.19661 3.19661 3.19661 4.11041 Alpha virt. eigenvalues -- 4.11041 4.11041 4.36264 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 13.467376 0.383222 0.383222 0.383222 0.383222 2 O 0.383222 8.558987 -0.064092 -0.064092 -0.064092 3 O 0.383222 -0.064092 8.558987 -0.064092 -0.064092 4 O 0.383222 -0.064092 -0.064092 8.558987 -0.064092 5 O 0.383222 -0.064092 -0.064092 -0.064092 8.558987 Mulliken charges: 1 1 S 0.999735 2 O -0.749934 3 O -0.749934 4 O -0.749934 5 O -0.749934 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.999735 2 O -0.749934 3 O -0.749934 4 O -0.749934 5 O -0.749934 Electronic spatial extent (au): = 371.2280 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2153 YY= -47.2153 ZZ= -47.2153 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -9.4549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.9319 YYYY= -156.9319 ZZZZ= -156.9319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.8627 XXZZ= -56.8627 YYZZ= -56.8627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.591849250772D+02 E-N=-2.198097698782D+03 KE= 6.951053428936D+02 Symmetry A KE= 3.565758379826D+02 Symmetry B1 KE= 1.128431683037D+02 Symmetry B2 KE= 1.128431683037D+02 Symmetry B3 KE= 1.128431683037D+02 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 O,1,B4,2,A3,3,D2,0 Variables: B1=1.52545635 B2=1.52545635 B3=1.52545635 B4=1.52545635 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\O4S1(2-)\BESSELMAN\22-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O4S(-2) opt\\-2,1 \S,0.,0.,0.\O,0.,0.,1.5254563457\O,1.4382140353,0.,-0.5084854486\O,-0. 7191070176,-1.2455298906,-0.5084854486\O,-0.7191070176,1.2455298906,-0 .5084854486\\Version=EM64L-G09RevD.01\State=1-A1\HF=-698.9320236\RMSD= 5.686e-09\RMSF=5.677e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\ PG=TD [O(S1),4C3(O1)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 1 minutes 20.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:06:00 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-13362/110071/Gau-2809.chk" ----------- O4S(-2) opt ----------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. O,0,0.,0.,1.5254563457 O,0,1.4382140353,0.,-0.5084854486 O,0,-0.7191070176,-1.2455298906,-0.5084854486 O,0,-0.7191070176,1.2455298906,-0.5084854486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5255 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5255 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5255 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5255 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 0.000000 2 8 0 0.000000 0.000000 1.525456 3 8 0 1.438214 0.000000 -0.508485 4 8 0 -0.719107 -1.245530 -0.508485 5 8 0 -0.719107 1.245530 -0.508485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.525456 0.000000 3 O 1.525456 2.491060 0.000000 4 O 1.525456 2.491060 2.491060 0.000000 5 O 1.525456 2.491060 2.491060 2.491060 0.000000 Stoichiometry O4S(2-) Framework group TD[O(S),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.880723 0.880723 0.880723 3 8 0 -0.880723 -0.880723 0.880723 4 8 0 -0.880723 0.880723 -0.880723 5 8 0 0.880723 -0.880723 -0.880723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0917488 5.0917488 5.0917488 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 22 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.1849250772 Hartrees. NAtoms= 5 NActive= 5 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= 79 RedAO= T EigKep= 3.75D-03 NBF= 22 19 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 22 19 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110071/Gau-2809.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=6292147. 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) = -698.932023602 A.U. after 1 cycles NFock= 1 Conv=0.47D-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 79 NBasis= 79 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 79 NOA= 25 NOB= 25 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=6255355. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.50D-14 1.11D-08 XBig12= 1.82D+01 2.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.50D-14 1.11D-08 XBig12= 6.05D+00 8.23D-01. 9 vectors produced by pass 2 Test12= 1.50D-14 1.11D-08 XBig12= 2.07D-01 2.02D-01. 9 vectors produced by pass 3 Test12= 1.50D-14 1.11D-08 XBig12= 6.40D-03 3.10D-02. 9 vectors produced by pass 4 Test12= 1.50D-14 1.11D-08 XBig12= 1.85D-05 1.52D-03. 9 vectors produced by pass 5 Test12= 1.50D-14 1.11D-08 XBig12= 2.66D-08 3.26D-05. 9 vectors produced by pass 6 Test12= 1.50D-14 1.11D-08 XBig12= 3.67D-11 1.63D-06. 4 vectors produced by pass 7 Test12= 1.50D-14 1.11D-08 XBig12= 6.65D-14 7.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 27.34 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.67085 -18.66664 -18.66664 -18.66664 -18.66663 Alpha occ. eigenvalues -- -7.68487 -5.64997 -5.64997 -5.64997 -0.65625 Alpha occ. eigenvalues -- -0.50095 -0.50095 -0.50095 -0.12213 -0.01137 Alpha occ. eigenvalues -- -0.01137 -0.01137 0.11504 0.11504 0.12592 Alpha occ. eigenvalues -- 0.12592 0.12592 0.19555 0.19555 0.19555 Alpha virt. eigenvalues -- 0.56244 0.61599 0.61599 0.61599 0.71717 Alpha virt. eigenvalues -- 0.80208 0.80208 0.80208 1.12225 1.12225 Alpha virt. eigenvalues -- 1.23128 1.23128 1.23128 1.30691 1.35443 Alpha virt. eigenvalues -- 1.35443 1.48253 1.48253 1.48253 1.48534 Alpha virt. eigenvalues -- 1.48534 1.48534 1.64295 1.64295 1.64295 Alpha virt. eigenvalues -- 1.78047 1.78047 1.78047 2.06253 2.22807 Alpha virt. eigenvalues -- 2.22807 2.22807 2.26364 2.26364 2.28261 Alpha virt. eigenvalues -- 2.28261 2.28261 2.29809 2.29809 2.29809 Alpha virt. eigenvalues -- 2.61123 2.61123 2.61123 2.66672 2.66672 Alpha virt. eigenvalues -- 2.94009 3.19661 3.19661 3.19661 4.11041 Alpha virt. eigenvalues -- 4.11041 4.11041 4.36264 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 13.467376 0.383222 0.383222 0.383222 0.383222 2 O 0.383222 8.558987 -0.064092 -0.064092 -0.064092 3 O 0.383222 -0.064092 8.558987 -0.064092 -0.064092 4 O 0.383222 -0.064092 -0.064092 8.558987 -0.064092 5 O 0.383222 -0.064092 -0.064092 -0.064092 8.558987 Mulliken charges: 1 1 S 0.999735 2 O -0.749934 3 O -0.749934 4 O -0.749934 5 O -0.749934 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.999735 2 O -0.749934 3 O -0.749934 4 O -0.749934 5 O -0.749934 APT charges: 1 1 S 2.206271 2 O -1.051568 3 O -1.051568 4 O -1.051568 5 O -1.051568 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.206271 2 O -1.051568 3 O -1.051568 4 O -1.051568 5 O -1.051568 Electronic spatial extent (au): = 371.2280 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2153 YY= -47.2153 ZZ= -47.2153 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -9.4549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.9319 YYYY= -156.9319 ZZZZ= -156.9319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.8627 XXZZ= -56.8627 YYZZ= -56.8627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.591849250772D+02 E-N=-2.198097698192D+03 KE= 6.951053425304D+02 Symmetry A KE= 3.565758378829D+02 Symmetry B1 KE= 1.128431682158D+02 Symmetry B2 KE= 1.128431682158D+02 Symmetry B3 KE= 1.128431682158D+02 Exact polarizability: 27.338 0.000 27.338 0.000 0.000 27.338 Approx polarizability: 42.324 0.000 42.324 0.000 0.000 42.324 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 --- -4.3085 -4.3085 -4.3085 -0.0032 -0.0026 -0.0016 Low frequencies --- 409.9401 409.9401 580.5065 Diagonal vibrational polarizability: 10.7442618 10.7442618 10.7442618 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 T2 Frequencies -- 409.9401 409.9401 580.5065 Red. masses -- 15.9949 15.9949 17.4753 Frc consts -- 1.5837 1.5837 3.4697 IR Inten -- 0.0000 0.0000 25.5004 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.21 2 8 -0.07 0.38 -0.31 0.40 -0.14 -0.26 0.01 -0.33 0.33 3 8 0.07 -0.38 -0.31 -0.40 0.14 -0.26 0.45 0.11 -0.12 4 8 0.07 0.38 0.31 -0.40 -0.14 0.26 -0.45 0.11 -0.13 5 8 -0.07 -0.38 0.31 0.40 0.14 0.26 -0.01 -0.33 0.34 4 5 6 T2 T2 A1 Frequencies -- 580.5065 580.5065 894.0238 Red. masses -- 17.4753 17.4753 15.9949 Frc consts -- 3.4697 3.4697 7.5323 IR Inten -- 25.5004 25.5004 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.20 0.21 0.29 0.06 0.06 0.00 0.00 0.00 2 8 0.48 0.04 0.02 -0.03 0.34 0.34 -0.29 -0.29 -0.29 3 8 0.03 -0.41 -0.23 -0.15 0.22 -0.40 0.29 0.29 -0.29 4 8 0.05 -0.24 -0.40 -0.15 -0.40 0.22 0.29 -0.29 0.29 5 8 -0.39 0.21 0.19 -0.27 -0.28 -0.28 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 1086.6255 1086.6255 1086.6255 Red. masses -- 21.2838 21.2838 21.2838 Frc consts -- 14.8067 14.8067 14.8067 IR Inten -- 382.0652 382.0652 382.0652 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.07 0.57 0.05 0.57 -0.08 0.57 -0.06 -0.04 2 8 -0.25 -0.26 -0.33 -0.20 -0.28 -0.18 -0.25 -0.16 -0.16 3 8 0.15 0.15 -0.24 -0.26 -0.33 0.26 -0.28 -0.19 0.20 4 8 -0.20 0.19 -0.28 0.20 -0.29 0.22 -0.29 0.22 -0.20 5 8 0.20 -0.22 -0.29 0.15 -0.24 -0.14 -0.32 0.25 0.25 ------------------- - 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 Atom 5 has atomic number 8 and mass 15.99491 Molecular mass: 95.95173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 354.44427 354.44427 354.44427 X -0.38691 -0.48176 0.78626 Y 0.91512 -0.09579 0.39163 Z -0.11336 0.87105 0.47793 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.24437 0.24437 0.24437 Rotational constants (GHZ): 5.09175 5.09175 5.09175 Zero-point vibrational energy 40166.4 (Joules/Mol) 9.60000 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 589.81 589.81 835.22 835.22 835.22 (Kelvin) 1286.30 1563.41 1563.41 1563.41 Zero-point correction= 0.015299 (Hartree/Particle) Thermal correction to Energy= 0.019378 Thermal correction to Enthalpy= 0.020322 Thermal correction to Gibbs Free Energy= -0.009899 Sum of electronic and zero-point Energies= -698.916725 Sum of electronic and thermal Energies= -698.912646 Sum of electronic and thermal Enthalpies= -698.911702 Sum of electronic and thermal Free Energies= -698.941923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.160 13.462 63.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 20.364 Vibrational 10.382 7.501 3.647 Vibration 1 0.774 1.449 0.927 Vibration 2 0.774 1.449 0.927 Vibration 3 0.937 1.073 0.484 Vibration 4 0.937 1.073 0.484 Vibration 5 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.357563D+05 4.553353 10.484483 Total V=0 0.389221D+12 11.590196 26.687413 Vib (Bot) 0.153756D-06 -6.813168 -15.687900 Vib (Bot) 1 0.431600D+00 -0.364919 -0.840256 Vib (Bot) 2 0.431600D+00 -0.364919 -0.840256 Vib (Bot) 3 0.262365D+00 -0.581093 -1.338017 Vib (Bot) 4 0.262365D+00 -0.581093 -1.338017 Vib (Bot) 5 0.262365D+00 -0.581093 -1.338017 Vib (V=0) 0.167369D+01 0.223674 0.515030 Vib (V=0) 1 0.116051D+01 0.064650 0.148863 Vib (V=0) 2 0.116051D+01 0.064650 0.148863 Vib (V=0) 3 0.106466D+01 0.027209 0.062651 Vib (V=0) 4 0.106466D+01 0.027209 0.062651 Vib (V=0) 5 0.106466D+01 0.027209 0.062651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369432D+08 7.567534 17.424892 Rotational 0.629488D+04 3.798987 8.747491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000109939 3 8 -0.000103651 0.000000000 0.000036646 4 8 0.000051826 0.000089765 0.000036646 5 8 0.000051826 -0.000089765 0.000036646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109939 RMS 0.000056772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109939 RMS 0.000058765 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 R4 A1 R1 0.42736 R2 0.01882 0.42736 R3 0.01882 0.01882 0.42736 R4 0.01882 0.01882 0.01882 0.42736 A1 0.00361 0.00361 -0.00227 -0.00495 0.04794 A2 0.00566 -0.00146 0.00629 -0.01049 -0.01267 A3 0.01105 -0.00887 -0.00982 0.00764 -0.02853 A4 -0.00146 0.00566 0.00629 -0.01049 -0.01267 A5 -0.00887 0.01105 -0.00982 0.00764 -0.02853 A6 -0.00999 -0.00999 0.00932 0.01066 0.03446 D1 -0.00699 -0.00699 -0.00493 0.01891 -0.04320 D2 0.00576 0.00576 -0.01480 0.00329 0.02377 D3 -0.00758 0.01334 -0.00740 0.00164 0.01189 D4 -0.01334 0.00758 0.00740 -0.00164 -0.01189 A2 A3 A4 A5 A6 A2 0.09912 A3 -0.05522 0.19327 A4 0.01039 0.02943 0.09912 A5 0.02943 -0.07917 -0.05522 0.19327 A6 -0.07105 -0.05978 -0.07105 -0.05978 0.22720 D1 -0.05155 0.05074 -0.05155 0.05074 0.04482 D2 -0.03131 0.03493 -0.03131 0.03493 -0.03101 D3 -0.04408 -0.01412 0.01276 0.04904 -0.01550 D4 -0.01276 -0.04904 0.04408 0.01412 0.01550 D1 D2 D3 D4 D1 0.11604 D2 0.00923 0.07190 D3 0.00462 0.03595 0.07212 D4 -0.00462 -0.03595 0.03617 0.07212 ITU= 0 Eigenvalues --- 0.13331 0.15419 0.25647 0.30926 0.31837 Eigenvalues --- 0.41452 0.41455 0.41705 0.48381 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88269 -0.00011 0.00000 -0.00023 -0.00023 2.88247 R2 2.88269 -0.00011 0.00000 -0.00023 -0.00023 2.88247 R3 2.88269 -0.00011 0.00000 -0.00023 -0.00023 2.88247 R4 2.88269 -0.00011 0.00000 -0.00023 -0.00023 2.88247 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.996445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5255 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5255 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5255 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5255 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\O4S1(2-)\BESSELMAN\22-Apr-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\O4S(-2) opt\\-2,1\S,0.,0.,0.\O,0.,0.,1.5254563457\O,1.438214035 3,0.,-0.5084854486\O,-0.7191070176,-1.2455298906,-0.5084854486\O,-0.71 91070176,1.2455298906,-0.5084854486\\Version=EM64L-G09RevD.01\State=1- A1\HF=-698.9320236\RMSD=4.749e-10\RMSF=5.677e-05\ZeroPoint=0.0152986\T hermal=0.0193779\Dipole=0.,0.,0.\DipoleDeriv=2.2062711,0.,0.,0.,2.2062 711,0.,0.,0.,2.2062711,-0.8027217,0.,0.,0.,-0.8027217,0.,0.,0.,-1.5492 599,-1.4663112,0.,0.2346143,0.,-0.8027217,0.,0.2346143,0.,-0.8856704,- 0.9686191,-0.2873427,-0.1173072,-0.2873427,-1.3004138,-0.203182,-0.117 3072,-0.203182,-0.8856704,-0.9686191,0.2873427,-0.1173072,0.2873427,-1 .3004138,0.203182,-0.1173072,0.203182,-0.8856704\Polar=27.3383469,0.,2 7.3383469,0.,0.,27.3383469\PG=TD [O(S1),4C3(O1)]\NImag=0\\0.77953257,0 .,0.77953257,0.,0.,0.77953257,-0.10410913,0.,0.,0.07048871,0.,-0.10410 913,0.,0.,0.07048871,0.,0.,-0.37643116,0.,0.,0.42736110,-0.34617315,0. ,0.08558256,0.00278021,0.,0.01395425,0.38770862,0.,-0.10410913,0.,0.,0 .01963340,0.,0.,0.07048871,0.08558256,0.,-0.13436714,0.04192658,0.,-0. 01697665,-0.11215417,0.,0.11014120,-0.16462514,-0.10481680,-0.04279128 ,0.01542011,-0.00729765,-0.00697712,-0.02215783,-0.03666546,-0.0076774 8,0.14979369,-0.10481680,-0.28565715,-0.07411667,-0.00729765,0.0069935 1,-0.01208473,-0.01382615,0.00699351,-0.00285204,0.13736025,0.30840364 ,-0.04279128,-0.07411667,-0.13436714,-0.02096329,-0.03630949,-0.016976 65,0.00630868,0.00522287,0.02060129,0.05607709,0.09712836,0.11014120,- 0.16462514,0.10481680,-0.04279128,0.01542011,0.00729765,-0.00697712,-0 .02215783,0.03666546,-0.00767748,0.02156918,-0.01141966,0.00136880,0.1 4979369,0.10481680,-0.28565715,0.07411667,0.00729765,0.00699351,0.0120 8473,0.01382615,0.00699351,0.00285204,0.01141966,-0.03673351,0.0080749 2,-0.13736025,0.30840364,-0.04279128,0.07411667,-0.13436714,-0.0209632 9,0.03630949,-0.01697665,0.00630868,-0.00522287,0.02060129,0.00136880, -0.00807492,0.02060129,0.05607709,-0.09712836,0.11014120\\0.,0.,0.,0., 0.,0.00010994,0.00010365,0.,-0.00003665,-0.00005183,-0.00008976,-0.000 03665,-0.00005183,0.00008976,-0.00003665\\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:06:05 2017.