 Entering Gaussian System, Link 0=g16
 Input=/home/dell/xyc/gaussian/zn-otf/Zn-OTF-1 SO3.gjf
 Output=/home/dell/xyc/gaussian/zn-otf/Zn-OTF-1 SO3.log
 Initial command:
 /home/dell/gs16/g16/l1.exe "/home/dell/gs16/g16/scratch/Gau-76673.inp" -scrdir="/home/dell/gs16/g16/scratch/"
 Entering Link 1 = /home/dell/gs16/g16/l1.exe PID=     76675.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). 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 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                16-Dec-2025 
 ******************************************
 %nprocshared=48
 Will use up to   48 processors via shared memory.
 %mem=100GB
 %chk=Zn-OTF-1 SO3.chk
 ----------------------------------------------------------------------
 #p opt freq ub3lyp/6-31+g(d) scrf=(smd,solvent=water) guess=mix int=ul
 trafine scf=xqc
 ----------------------------------------------------------------------
 1/18=20,19=15,26=6,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,75=-5,116=2/1,2,3;
 4/13=-1/1;
 5/5=2,8=3,13=1,38=5,53=1/2,8;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=6/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,75=-5,116=2/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,8=3,13=1,38=5,53=1/2,8;
 7//1,2,3,16;
 1/18=20,19=15,26=6/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Tue Dec 16 22:40:57 2025, MaxMem= 13421772800 cpu:               1.9 elap:               0.0
 (Enter /home/dell/gs16/g16/l101.exe)
 ----------
 "Sketch 9"
 ----------
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 2
 S                    -0.00005  -0.00005   0.23246 
 O                    -1.21441   0.82047  -0.15498 
 O                     1.31781   0.6415   -0.15495 
 O                    -0.10329  -1.46188  -0.15499 
 
 ITRead=  0  0  0  0
 MicOpt= -1 -1 -1 -1
 NAtoms=      4 NQM=        4 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4
 IAtWgt=          32          16          16          16
 AtmWgt=  31.9720718  15.9949146  15.9949146  15.9949146
 NucSpn=           0           0           0           0
 AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=  16.0000000   8.0000000   8.0000000   8.0000000
 Leave Link  101 at Tue Dec 16 22:40:57 2025, MaxMem= 13421772800 cpu:               4.4 elap:               0.1
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5159         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.5161         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.5158         estimate D2E/DX2                !
 ! A1    A(2,1,3)              113.7027         estimate D2E/DX2                !
 ! A2    A(2,1,4)              113.7095         estimate D2E/DX2                !
 ! A3    A(3,1,4)              113.7025         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)            132.2448         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:40:57 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000053   -0.000045    0.232456
      2          8           0       -1.214408    0.820467   -0.154977
      3          8           0        1.317808    0.641504   -0.154947
      4          8           0       -0.103293   -1.461881   -0.154988
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.515917   0.000000
     3  O    1.516055   2.538532   0.000000
     4  O    1.515828   2.538442   2.538455   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  C1[X(O3S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000053    0.000045    0.232456
      2          8           0        1.214424   -0.820444   -0.154977
      3          8           0       -1.317796   -0.641529   -0.154947
      4          8           0        0.103266    1.461883   -0.154988
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.2879616           9.2871799           4.9033066
 Leave Link  202 at Tue Dec 16 22:40:57 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    80 symmetry adapted cartesian basis functions of A   symmetry.
 There are    80 symmetry adapted basis functions of A   symmetry.
    80 basis functions,   152 primitive gaussians,    80 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       174.0703130791 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    4.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   S      1    2.4900  1.000      0.000053      0.000045      0.232456
    2   O      2    1.5200  1.000      1.214424     -0.820444     -0.154977
    3   O      3    1.5200  1.000     -1.317796     -0.641529     -0.154947
    4   O      4    1.5200  1.000      0.103266      1.461883     -0.154988
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       4
 GePol: Total number of spheres                      =       4
 GePol: Number of exposed spheres                    =       4 (100.00%)
 GePol: Number of points                             =     532
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.17D-07
 GePol: Maximum weight of points                     =    0.21991
 GePol: Number of points with low weight             =      18
 GePol: Fraction of low-weight points (<1% of avg)   =       3.38%
 GePol: Cavity surface area                          =     85.412 Ang**2
 GePol: Cavity volume                                =     71.315 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =        -0.0002603913 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      174.0700526877 Hartrees.
 Leave Link  301 at Tue Dec 16 22:40:58 2025, MaxMem= 13421772800 cpu:               1.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    80 RedAO= T EigKep=  3.67D-03  NBF=    80
 NBsUse=    80 1.00D-06 EigRej= -1.00D+00 NBFU=    80
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    80    80    80    80    80 MxSgAt=     4 MxSgA2=     4.
 Leave Link  302 at Tue Dec 16 22:40:58 2025, MaxMem= 13421772800 cpu:               3.4 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:40:58 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -624.024889364115    
 JPrj=0 DoOrth=F DoCkMO=T.
 Mixing orbitals, IMix= 1 IMixAn=  0 NRI=1 NE=   21 Coef=  7.07106781D-01  7.07106781D-01
 Mixing orbitals, IMix= 1 IMixAn=  0 NRI=1 NE=   20 Coef= -7.07106781D-01  7.07106781D-01
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0000 S= 0.6180
 Leave Link  401 at Tue Dec 16 22:40:58 2025, MaxMem= 13421772800 cpu:               6.1 elap:               0.1
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 and R2 ints in memory in canonical form, NReq=53910143.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13411254451 LenY= 13411247610
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      849072.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for    308.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for    308     43.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for     73.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.16D-15 for    360    308.
 E= -623.627483969227    
 DIIS: error= 4.77D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -623.627483969227     IErMin= 1 ErrMin= 4.77D-02
 ErrMax= 4.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 1.11D+00
 IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.028 Goal=   None    Shift=    0.000
 Gap=     0.065 Goal=   None    Shift=    0.000
 GapD=    0.028 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=4.67D-02 MaxDP=1.99D+00              OVMax= 5.20D-01

 Cycle   2  Pass 1  IDiag  1:
 E= -623.724558733247     Delta-E=       -0.097074764020 Rises=F Damp=T
 DIIS: error= 1.82D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -623.724558733247     IErMin= 2 ErrMin= 1.82D-02
 ErrMax= 1.82D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.11D+00
 IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01
 Coeff-Com: -0.457D+00 0.146D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.374D+00 0.137D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 Gap=     0.051 Goal=   None    Shift=    0.000
 RMSDP=3.95D-02 MaxDP=1.64D+00 DE=-9.71D-02 OVMax= 5.14D-01

 Cycle   3  Pass 1  IDiag  1:
 E= -623.953810998524     Delta-E=       -0.229252265277 Rises=F Damp=F
 DIIS: error= 9.77D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -623.953810998524     IErMin= 3 ErrMin= 9.77D-03
 ErrMax= 9.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-03 BMatP= 1.40D-01
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.77D-02
 Coeff-Com: -0.498D-01 0.133D+00 0.917D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.449D-01 0.120D+00 0.925D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.120 Goal=   None    Shift=    0.000
 RMSDP=4.94D-03 MaxDP=1.38D-01 DE=-2.29D-01 OVMax= 2.18D-01

 Cycle   4  Pass 1  IDiag  1:
 E= -623.967528893494     Delta-E=       -0.013717894969 Rises=F Damp=F
 DIIS: error= 4.83D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -623.967528893494     IErMin= 4 ErrMin= 4.83D-03
 ErrMax= 4.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 6.98D-03
 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
 Coeff-Com: -0.656D-01 0.120D+00 0.819D-01 0.863D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.624D-01 0.115D+00 0.779D-01 0.870D+00
 Gap=     0.247 Goal=   None    Shift=    0.000
 Gap=     0.138 Goal=   None    Shift=    0.000
 RMSDP=1.71D-03 MaxDP=4.40D-02 DE=-1.37D-02 OVMax= 8.94D-02

 Cycle   5  Pass 1  IDiag  1:
 E= -623.970967790125     Delta-E=       -0.003438896631 Rises=F Damp=F
 DIIS: error= 2.99D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -623.970967790125     IErMin= 5 ErrMin= 2.99D-03
 ErrMax= 2.99D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-04 BMatP= 3.64D-03
 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02
 Coeff-Com: -0.332D-01 0.741D-01-0.291D+00 0.112D+00 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.322D-01 0.719D-01-0.282D+00 0.108D+00 0.113D+01
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-3.44D-03 OVMax= 8.40D-02

 Cycle   6  Pass 1  IDiag  1:
 E= -623.972314510460     Delta-E=       -0.001346720336 Rises=F Damp=F
 DIIS: error= 8.87D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -623.972314510460     IErMin= 6 ErrMin= 8.87D-04
 ErrMax= 8.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 8.01D-04
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03
 Coeff-Com:  0.597D-03 0.408D-02-0.706D-01-0.353D-01 0.270D+00 0.832D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.591D-03 0.404D-02-0.699D-01-0.350D-01 0.267D+00 0.833D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=2.98D-04 MaxDP=5.68D-03 DE=-1.35D-03 OVMax= 1.98D-02

 Cycle   7  Pass 1  IDiag  1:
 E= -623.972431661498     Delta-E=       -0.000117151038 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -623.972431661498     IErMin= 7 ErrMin= 3.87D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-05 BMatP= 1.28D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03
 Coeff-Com:  0.623D-02-0.984D-02 0.277D-01-0.161D-01-0.128D+00 0.308D+00
 Coeff-Com:  0.812D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.621D-02-0.981D-02 0.276D-01-0.161D-01-0.128D+00 0.307D+00
 Coeff:      0.813D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=2.61D-03 DE=-1.17D-04 OVMax= 8.81D-03

 Cycle   8  Pass 1  IDiag  1:
 E= -623.972450574061     Delta-E=       -0.000018912562 Rises=F Damp=F
 DIIS: error= 3.64D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -623.972450574061     IErMin= 8 ErrMin= 3.64D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-05 BMatP= 4.67D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03
 Coeff-Com:  0.472D-02-0.855D-02 0.448D-01-0.461D-02-0.191D+00-0.334D-02
 Coeff-Com:  0.684D+00 0.474D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.471D-02-0.851D-02 0.446D-01-0.460D-02-0.190D+00-0.333D-02
 Coeff:      0.682D+00 0.476D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=7.84D-05 MaxDP=1.35D-03 DE=-1.89D-05 OVMax= 4.67D-03

 Cycle   9  Pass 1  IDiag  1:
 E= -623.972466889105     Delta-E=       -0.000016315044 Rises=F Damp=F
 DIIS: error= 7.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -623.972466889105     IErMin= 9 ErrMin= 7.35D-05
 ErrMax= 7.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.746D-03 0.767D-02-0.108D-01-0.239D-01-0.146D-01
 Coeff-Com:  0.141D-01 0.781D-01 0.950D+00
 Coeff:      0.204D-03-0.746D-03 0.767D-02-0.108D-01-0.239D-01-0.146D-01
 Coeff:      0.141D-01 0.781D-01 0.950D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=3.76D-05 MaxDP=8.03D-04 DE=-1.63D-05 OVMax= 2.63D-03

 Cycle  10  Pass 1  IDiag  1:
 E= -623.972467951616     Delta-E=       -0.000001062511 Rises=F Damp=F
 DIIS: error= 8.88D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -623.972467951616     IErMin=10 ErrMin= 8.88D-06
 ErrMax= 8.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-04 0.179D-03-0.143D-02-0.170D-02 0.898D-02 0.119D-02
 Coeff-Com: -0.410D-01-0.249D-01 0.624D-01 0.996D+00
 Coeff:     -0.886D-04 0.179D-03-0.143D-02-0.170D-02 0.898D-02 0.119D-02
 Coeff:     -0.410D-01-0.249D-01 0.624D-01 0.996D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=5.72D-06 MaxDP=1.27D-04 DE=-1.06D-06 OVMax= 3.79D-04

 Cycle  11  Pass 1  IDiag  1:
 E= -623.972467970025     Delta-E=       -0.000000018408 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -623.972467970025     IErMin=11 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-04-0.514D-04-0.205D-03 0.845D-03 0.633D-03-0.116D-02
 Coeff-Com: -0.512D-03-0.908D-03-0.165D-01-0.409D-01 0.106D+01
 Coeff:      0.235D-04-0.514D-04-0.205D-03 0.845D-03 0.633D-03-0.116D-02
 Coeff:     -0.512D-03-0.908D-03-0.165D-01-0.409D-01 0.106D+01
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=7.53D-07 MaxDP=1.60D-05 DE=-1.84D-08 OVMax= 2.85D-05

 Cycle  12  Pass 1  IDiag  1:
 E= -623.972467970918     Delta-E=       -0.000000000893 Rises=F Damp=F
 DIIS: error= 5.18D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -623.972467970918     IErMin=12 ErrMin= 5.18D-07
 ErrMax= 5.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.645D-05-0.149D-04-0.517D-04 0.331D-03 0.531D-04-0.357D-03
 Coeff-Com:  0.823D-03 0.214D-03-0.834D-02-0.491D-01 0.363D+00 0.693D+00
 Coeff:      0.645D-05-0.149D-04-0.517D-04 0.331D-03 0.531D-04-0.357D-03
 Coeff:      0.823D-03 0.214D-03-0.834D-02-0.491D-01 0.363D+00 0.693D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=2.44D-06 DE=-8.93D-10 OVMax= 4.54D-06

 Cycle  13  Pass 1  IDiag  1:
 E= -623.972467970920     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 7.08D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -623.972467970920     IErMin=12 ErrMin= 5.18D-07
 ErrMax= 7.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-05 0.695D-05 0.138D-04-0.127D-04-0.112D-03 0.120D-03
 Coeff-Com:  0.687D-03 0.340D-03-0.167D-02-0.257D-01-0.431D-01 0.589D+00
 Coeff-Com:  0.481D+00
 Coeff:     -0.367D-05 0.695D-05 0.138D-04-0.127D-04-0.112D-03 0.120D-03
 Coeff:      0.687D-03 0.340D-03-0.167D-02-0.257D-01-0.431D-01 0.589D+00
 Coeff:      0.481D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=8.61D-08 MaxDP=1.41D-06 DE=-2.50D-12 OVMax= 2.78D-06

 Cycle  14  Pass 1  IDiag  1:
 E= -623.972467970957     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 4.64D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -623.972467970957     IErMin=14 ErrMin= 4.64D-08
 ErrMax= 4.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-13 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-08-0.518D-07 0.488D-05-0.227D-04-0.166D-04 0.405D-04
 Coeff-Com:  0.946D-05 0.503D-05 0.301D-03 0.265D-02-0.213D-01-0.253D-01
 Coeff-Com:  0.189D-01 0.102D+01
 Coeff:      0.819D-08-0.518D-07 0.488D-05-0.227D-04-0.166D-04 0.405D-04
 Coeff:      0.946D-05 0.503D-05 0.301D-03 0.265D-02-0.213D-01-0.253D-01
 Coeff:      0.189D-01 0.102D+01
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=3.91D-07 DE=-3.69D-11 OVMax= 4.52D-07

 Cycle  15  Pass 1  IDiag  1:
 E= -623.972467970955     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -623.972467970957     IErMin=15 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-14 BMatP= 6.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-06-0.194D-06-0.747D-06 0.176D-05 0.467D-05-0.697D-05
 Coeff-Com: -0.196D-04-0.598D-05 0.790D-04 0.584D-03 0.139D-03-0.112D-01
 Coeff-Com: -0.115D-01-0.727D-01 0.109D+01
 Coeff:      0.167D-06-0.194D-06-0.747D-06 0.176D-05 0.467D-05-0.697D-05
 Coeff:     -0.196D-04-0.598D-05 0.790D-04 0.584D-03 0.139D-03-0.112D-01
 Coeff:     -0.115D-01-0.727D-01 0.109D+01
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=5.14D-09 MaxDP=8.98D-08 DE= 1.59D-12 OVMax= 3.52D-07

 Error on total polarization charges =  0.03889
 SCF Done:  E(UB3LYP) =  -623.972467971     A.U. after   15 cycles
            NFock= 15  Conv=0.51D-08     -V/T= 2.0058
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7541 S= 0.5020
 <L.S>=  0.00000000000    
 KE= 6.203711951361D+02 PE=-1.835169873179D+03 EE= 4.167561573847D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -0.16
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7541,   after     0.7500
 Leave Link  502 at Tue Dec 16 22:40:59 2025, MaxMem= 13421772800 cpu:              47.1 elap:               1.1
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:40:59 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -89.08647 -19.16028 -19.16027 -19.16024  -8.11512
 Alpha  occ. eigenvalues --   -6.07890  -6.07890  -6.07843  -1.11019  -0.99102
 Alpha  occ. eigenvalues --   -0.99095  -0.61078  -0.47624  -0.47374  -0.47373
 Alpha  occ. eigenvalues --   -0.35840  -0.35838  -0.32616  -0.32612  -0.28487
 Alpha  occ. eigenvalues --   -0.23624
 Alpha virt. eigenvalues --    0.01421   0.04302   0.04304   0.04892   0.09502
 Alpha virt. eigenvalues --    0.12556   0.12560   0.16524   0.16525   0.17612
 Alpha virt. eigenvalues --    0.19468   0.19470   0.22716   0.24322   0.26369
 Alpha virt. eigenvalues --    0.26370   0.27110   0.30668   0.30671   0.46762
 Alpha virt. eigenvalues --    0.55763   0.55770   0.58935   0.68795   0.68796
 Alpha virt. eigenvalues --    0.94668   1.04374   1.04379   1.17455   1.18245
 Alpha virt. eigenvalues --    1.18248   1.19505   1.19511   1.23624   1.23631
 Alpha virt. eigenvalues --    1.28410   1.28410   1.47424   1.47427   1.55397
 Alpha virt. eigenvalues --    1.75458   1.78516   1.78519   1.79647   1.80748
 Alpha virt. eigenvalues --    1.81268   1.81268   1.94205   1.94210   2.06659
 Alpha virt. eigenvalues --    2.20490   2.20495   2.60724   2.77441   2.77458
 Alpha virt. eigenvalues --    3.90860   3.98064   3.98065   4.02348
  Beta  occ. eigenvalues --  -89.08408 -19.15437 -19.15435 -19.15433  -8.11244
  Beta  occ. eigenvalues --   -6.07759  -6.07759  -6.07160  -1.09782  -0.97600
  Beta  occ. eigenvalues --   -0.97592  -0.58752  -0.46130  -0.46129  -0.45087
  Beta  occ. eigenvalues --   -0.34465  -0.34463  -0.30844  -0.30838  -0.27898
  Beta virt. eigenvalues --   -0.12666   0.01811   0.04513   0.04515   0.05123
  Beta virt. eigenvalues --    0.09973   0.13599   0.13603   0.17206   0.17207
  Beta virt. eigenvalues --    0.17792   0.19713   0.19714   0.22897   0.24338
  Beta virt. eigenvalues --    0.26437   0.26439   0.27464   0.30785   0.30788
  Beta virt. eigenvalues --    0.48362   0.56033   0.56039   0.59952   0.70296
  Beta virt. eigenvalues --    0.70297   0.97844   1.04914   1.04919   1.17831
  Beta virt. eigenvalues --    1.19120   1.19122   1.20876   1.20882   1.23930
  Beta virt. eigenvalues --    1.25167   1.28801   1.28801   1.47937   1.47941
  Beta virt. eigenvalues --    1.55974   1.76396   1.79132   1.79135   1.80895
  Beta virt. eigenvalues --    1.81108   1.82107   1.82108   1.95737   1.95741
  Beta virt. eigenvalues --    2.07580   2.21252   2.21258   2.61573   2.78208
  Beta virt. eigenvalues --    2.78224   3.91676   3.98880   3.98882   4.03185
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   15.187912  -0.099464  -0.099021  -0.099452
     2  O   -0.099464   8.912612  -0.054999  -0.054957
     3  O   -0.099021  -0.054999   8.912578  -0.055160
     4  O   -0.099452  -0.054957  -0.055160   8.913003
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  S    1.691146  -0.371773  -0.371407  -0.371493
     2  O   -0.371773   0.384410   0.064281   0.064297
     3  O   -0.371407   0.064281   0.384141   0.064231
     4  O   -0.371493   0.064297   0.064231   0.384031
 Mulliken charges and spin densities:
               1          2
     1  S    1.110025   0.576474
     2  O   -0.703192   0.141215
     3  O   -0.703399   0.141246
     4  O   -0.703434   0.141066
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  S    1.110025   0.576474
     2  O   -0.703192   0.141215
     3  O   -0.703399   0.141246
     4  O   -0.703434   0.141066
 Electronic spatial extent (au):  <R**2>=            271.8118
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0025    Y=             -0.0002    Z=              1.6528  Tot=              1.6528
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.4093   YY=            -40.4095   ZZ=            -30.2467
   XY=              0.0013   XZ=             -0.0012   YZ=              0.0014
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.3874   YY=             -3.3877   ZZ=              6.7751
   XY=              0.0013   XZ=             -0.0012   YZ=              0.0014
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              1.5073  YYY=             -6.9825  ZZZ=              0.4503  XYY=             -1.4988
  XXY=              6.9823  XXZ=              1.7562  XZZ=              0.0021  YZZ=             -0.0003
  YYZ=              1.7574  XYZ=              0.0005
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -174.0243 YYYY=           -174.0134 ZZZZ=            -39.9805 XXXY=              0.0019
 XXXZ=             -0.0788 YYYX=              0.0044 YYYZ=              0.3569 ZZZX=             -0.0023
 ZZZY=              0.0024 XXYY=            -58.0049 XXZZ=            -33.3431 YYZZ=            -33.3416
 XXYZ=             -0.3523 YYXZ=              0.0746 ZZXY=              0.0001
 N-N= 1.740700526877D+02 E-N=-1.835169873146D+03  KE= 6.203711951361D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  S(33)              0.71043     244.01281      87.06984      81.39391
     2  O(17)              0.06005     -36.40447     -12.99002     -12.14322
     3  O(17)              0.06007     -36.41641     -12.99428     -12.14721
     4  O(17)              0.06010     -36.43248     -13.00001     -12.15257
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.751215     -0.751122      1.502337
     2   Atom       -0.296117     -0.376970      0.673086
     3   Atom       -0.269412     -0.403233      0.672645
     4   Atom       -0.443500     -0.228816      0.672316
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000012     -0.000003      0.000103
     2   Atom       -0.100636     -0.396791      0.268201
     3   Atom        0.085428      0.430622      0.209724
     4   Atom        0.015259     -0.033768     -0.477362
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.7512   -30.799   -10.990   -10.274  0.9925 -0.1224  0.0000
     1 S(33)  Bbb    -0.7511   -30.795   -10.989   -10.272  0.1224  0.9925 -0.0000
              Bcc     1.5023    61.594    21.978    20.546 -0.0000  0.0000  1.0000
 
              Baa    -0.4450    32.200    11.490    10.741  0.5604  0.8282  0.0002
     2 O(17)  Bbb    -0.4351    31.482    11.234    10.501  0.7602 -0.5144  0.3967
              Bcc     0.8801   -63.681   -22.723   -21.242 -0.3287  0.2222  0.9179
 
              Baa    -0.4448    32.188    11.485    10.737 -0.4373  0.8993 -0.0003
     3 O(17)  Bbb    -0.4349    31.472    11.230    10.498  0.8255  0.4013 -0.3969
              Bcc     0.8798   -63.660   -22.716   -21.235  0.3569  0.1738  0.9179
 
              Baa    -0.4446    32.169    11.479    10.731  0.9975 -0.0702  0.0002
     4 O(17)  Bbb    -0.4346    31.449    11.222    10.490  0.0644  0.9156  0.3968
              Bcc     0.8792   -63.619   -22.701   -21.221 -0.0280 -0.3958  0.9179
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Dec 16 22:40:59 2025, MaxMem= 13421772800 cpu:               6.5 elap:               0.1
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     424
 Leave Link  701 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:              14.5 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               9.1 elap:               0.2
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        = 9.87406482D-04-8.72484713D-05 6.50277480D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000262550    0.000187962    0.007255773
      2        8           0.001671960   -0.001076302   -0.002281847
      3        8          -0.001676119   -0.000940902   -0.002306322
      4        8           0.000266709    0.001829241   -0.002667604
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007255773 RMS     0.002605417
 Leave Link  716 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006720193 RMS     0.003225741
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32257D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.71638
           R2           0.00000   0.71596
           R3           0.00000   0.00000   0.71665
           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   0.03732
 ITU=  0
     Eigenvalues ---    0.07866   0.25000   0.25000   0.71596   0.71638
     Eigenvalues ---    0.71665
 RFO step:  Lambda=-7.60801369D-04 EMin= 7.86641694D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03232528 RMS(Int)=  0.00146381
 Iteration  2 RMS(Cart)=  0.00102417 RMS(Int)=  0.00108567
 Iteration  3 RMS(Cart)=  0.00000056 RMS(Int)=  0.00108567
 ITry= 1 IFail=0 DXMaxC= 6.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86467  -0.00132   0.00000  -0.00185  -0.00185   2.86282
    R2        2.86493  -0.00124   0.00000  -0.00173  -0.00173   2.86320
    R3        2.86450  -0.00114   0.00000  -0.00159  -0.00159   2.86291
    A1        1.98449   0.00000   0.00000  -0.02057  -0.02247   1.96202
    A2        1.98461  -0.00317   0.00000  -0.02647  -0.02763   1.95698
    A3        1.98448  -0.00361   0.00000  -0.02824  -0.02939   1.95509
    D1        2.30811  -0.00672   0.00000  -0.08461  -0.08321   2.22490
         Item               Value     Threshold  Converged?
 Maximum Force            0.006720     0.000450     NO 
 RMS     Force            0.003226     0.000300     NO 
 Maximum Displacement     0.064202     0.001800     NO 
 RMS     Displacement     0.032853     0.001200     NO 
 Predicted change in Energy=-3.602914D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               0.8 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000325    0.001424    0.266431
      2          8           0       -1.204926    0.811905   -0.166120
      3          8           0        1.306924    0.633545   -0.166202
      4          8           0       -0.101621   -1.446829   -0.166565
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.514940   0.000000
     3  O    1.515140   2.518174   0.000000
     4  O    1.514987   2.513794   2.512361   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  C1[X(O3S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.68D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000531   -0.001191    0.259635
      2          8           0        1.336445   -0.569342   -0.173470
      3          8           0       -1.163881   -0.868624   -0.173206
      4          8           0       -0.173625    1.440347   -0.172595
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3538411           9.3053858           4.9961529
 Leave Link  202 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    80 symmetry adapted cartesian basis functions of A   symmetry.
 There are    80 symmetry adapted basis functions of A   symmetry.
    80 basis functions,   152 primitive gaussians,    80 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       174.5281910035 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    4.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   S      1    2.4900  1.000      0.000531     -0.001191      0.259635
    2   O      2    1.5200  1.000      1.336445     -0.569342     -0.173470
    3   O      3    1.5200  1.000     -1.163881     -0.868624     -0.173206
    4   O      4    1.5200  1.000     -0.173625      1.440347     -0.172595
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       4
 GePol: Total number of spheres                      =       4
 GePol: Number of exposed spheres                    =       4 (100.00%)
 GePol: Number of points                             =     529
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.15D-08
 GePol: Maximum weight of points                     =    0.21991
 GePol: Number of points with low weight             =      17
 GePol: Fraction of low-weight points (<1% of avg)   =       3.21%
 GePol: Cavity surface area                          =     85.454 Ang**2
 GePol: Cavity volume                                =     71.354 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =        -0.0002634339 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      174.5279275696 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    80 RedAO= T EigKep=  3.33D-03  NBF=    80
 NBsUse=    80 1.00D-06 EigRej= -1.00D+00 NBFU=    80
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    80    80    80    80    80 MxSgAt=     4 MxSgA2=     4.
 Leave Link  302 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               3.7 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 SO3.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.995491   -0.000313   -0.000089   -0.094857 Ang= -10.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7541 S= 0.5021
 Generating alternative initial guess.
 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
 Harris En= -624.025276766831    
 Leave Link  401 at Tue Dec 16 22:41:00 2025, MaxMem= 13421772800 cpu:               6.4 elap:               0.1
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 and R2 ints in memory in canonical form, NReq=53910143.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13411254451 LenY= 13411247610
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      839523.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for     30.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.61D-15 for    518     82.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for     30.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for    217     13.
 E= -623.970450886727    
 DIIS: error= 3.25D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -623.970450886727     IErMin= 1 ErrMin= 3.25D-03
 ErrMax= 3.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 3.73D-03
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.759 Goal=   None    Shift=    0.000
 Gap=     0.626 Goal=   None    Shift=    0.000
 GapD=    0.626 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.01D-03 MaxDP=1.58D-02              OVMax= 2.67D-02

 Cycle   2  Pass 1  IDiag  1:
 E= -623.972281382882     Delta-E=       -0.001830496155 Rises=F Damp=F
 DIIS: error= 5.97D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -623.972281382882     IErMin= 2 ErrMin= 5.97D-04
 ErrMax= 5.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 3.73D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03
 Coeff-Com: -0.209D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.207D-01 0.102D+01
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.141 Goal=   None    Shift=    0.000
 RMSDP=2.55D-04 MaxDP=8.24D-03 DE=-1.83D-03 OVMax= 4.27D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -623.972255838258     Delta-E=        0.000025544624 Rises=F Damp=F
 DIIS: error= 9.90D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -623.972281382882     IErMin= 2 ErrMin= 5.97D-04
 ErrMax= 9.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 1.95D-04
 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01
 Coeff-Com: -0.567D-01 0.642D+00 0.415D+00
 Coeff-En:   0.000D+00 0.607D+00 0.393D+00
 Coeff:     -0.137D-01 0.616D+00 0.398D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=3.54D-03 DE= 2.55D-05 OVMax= 3.43D-03

 Cycle   4  Pass 1  IDiag  1:
 E= -623.972334521482     Delta-E=       -0.000078683225 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -623.972334521482     IErMin= 4 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 1.95D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.152D-01 0.119D+00 0.149D+00 0.747D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.151D-01 0.119D+00 0.149D+00 0.747D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=2.95D-05 MaxDP=1.39D-03 DE=-7.87D-05 OVMax= 5.17D-04

 Cycle   5  Pass 1  IDiag  1:
 E= -623.972335645882     Delta-E=       -0.000001124400 Rises=F Damp=F
 DIIS: error= 6.31D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -623.972335645882     IErMin= 5 ErrMin= 6.31D-05
 ErrMax= 6.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 6.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-02 0.683D-03 0.504D-01 0.458D+00 0.494D+00
 Coeff:     -0.284D-02 0.683D-03 0.504D-01 0.458D+00 0.494D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=2.76D-04 DE=-1.12D-06 OVMax= 3.50D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -623.972336018066     Delta-E=       -0.000000372184 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -623.972336018066     IErMin= 6 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 2.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-02-0.334D-01-0.309D-02 0.117D+00 0.343D+00 0.575D+00
 Coeff:      0.216D-02-0.334D-01-0.309D-02 0.117D+00 0.343D+00 0.575D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=5.63D-06 MaxDP=1.50D-04 DE=-3.72D-07 OVMax= 1.35D-04

 Cycle   7  Pass 1  IDiag  1:
 E= -623.972336128398     Delta-E=       -0.000000110332 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -623.972336128398     IErMin= 7 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 4.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.109D-01-0.828D-02-0.396D-01 0.236D-01 0.179D+00
 Coeff-Com:  0.855D+00
 Coeff:      0.102D-02-0.109D-01-0.828D-02-0.396D-01 0.236D-01 0.179D+00
 Coeff:      0.855D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=1.07D-04 DE=-1.10D-07 OVMax= 7.08D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -623.972336135864     Delta-E=       -0.000000007466 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -623.972336135864     IErMin= 8 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 1.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.270D-02-0.276D-03-0.193D-01-0.359D-01-0.370D-01
 Coeff-Com:  0.121D+00 0.969D+00
 Coeff:     -0.103D-03 0.270D-02-0.276D-03-0.193D-01-0.359D-01-0.370D-01
 Coeff:      0.121D+00 0.969D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=9.03D-06 DE=-7.47D-09 OVMax= 1.35D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -623.972336136279     Delta-E=       -0.000000000414 Rises=F Damp=F
 DIIS: error= 3.02D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -623.972336136279     IErMin= 9 ErrMin= 3.02D-07
 ErrMax= 3.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 9.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-04 0.736D-03 0.356D-03 0.783D-03-0.284D-02-0.895D-02
 Coeff-Com: -0.183D-01 0.813D-01 0.947D+00
 Coeff:     -0.496D-04 0.736D-03 0.356D-03 0.783D-03-0.284D-02-0.895D-02
 Coeff:     -0.183D-01 0.813D-01 0.947D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=9.46D-08 MaxDP=4.16D-06 DE=-4.14D-10 OVMax= 1.75D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -623.972336136290     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -623.972336136290     IErMin=10 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 3.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.896D-04 0.165D-03 0.173D-02 0.143D-02-0.103D-02
 Coeff-Com: -0.168D-01-0.412D-01 0.428D+00 0.627D+00
 Coeff:     -0.128D-04 0.896D-04 0.165D-03 0.173D-02 0.143D-02-0.103D-02
 Coeff:     -0.168D-01-0.412D-01 0.428D+00 0.627D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=6.70D-07 DE=-1.09D-11 OVMax= 1.10D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -623.972336136291     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -623.972336136291     IErMin=10 ErrMin= 1.74D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.949D-05-0.234D-03-0.624D-05 0.114D-02 0.235D-02 0.279D-02
 Coeff-Com: -0.700D-02-0.696D-01-0.486D-02 0.538D+00 0.538D+00
 Coeff:      0.949D-05-0.234D-03-0.624D-05 0.114D-02 0.235D-02 0.279D-02
 Coeff:     -0.700D-02-0.696D-01-0.486D-02 0.538D+00 0.538D+00
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=5.16D-07 DE=-9.09D-13 OVMax= 6.86D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -623.972336136293     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -623.972336136293     IErMin=12 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-06 0.513D-05-0.601D-05-0.134D-03-0.159D-03-0.136D-04
 Coeff-Com:  0.111D-02 0.485D-02-0.175D-01-0.709D-01-0.242D-01 0.111D+01
 Coeff:      0.208D-06 0.513D-05-0.601D-05-0.134D-03-0.159D-03-0.136D-04
 Coeff:      0.111D-02 0.485D-02-0.175D-01-0.709D-01-0.242D-01 0.111D+01
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=3.42D-09 MaxDP=1.22D-07 DE=-2.50D-12 OVMax= 6.75D-08

 Error on total polarization charges =  0.03873
 SCF Done:  E(UB3LYP) =  -623.972336136     A.U. after   12 cycles
            NFock= 12  Conv=0.34D-08     -V/T= 2.0058
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7544 S= 0.5022
 <L.S>=  0.00000000000    
 KE= 6.203919132140D+02 PE=-1.836147889448D+03 EE= 4.172557125280D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -0.17
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7544,   after     0.7500
 Leave Link  502 at Tue Dec 16 22:41:01 2025, MaxMem= 13421772800 cpu:              37.0 elap:               0.9
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:01 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     424
 Leave Link  701 at Tue Dec 16 22:41:01 2025, MaxMem= 13421772800 cpu:              11.6 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:01 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:01 2025, MaxMem= 13421772800 cpu:               7.8 elap:               0.2
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        = 3.13420748D-03-7.37257565D-03 7.58039105D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000475886   -0.000475490   -0.010162162
      2        8          -0.001521500    0.001458537    0.003450610
      3        8           0.001597948    0.001497643    0.003451823
      4        8          -0.000552333   -0.002480690    0.003259729
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010162162 RMS     0.003580820
 Leave Link  716 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008841701 RMS     0.004632635
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46326D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    1
 DE=  1.32D-04 DEPred=-3.60D-04 R=-3.66D-01
 Trust test=-3.66D-01 RLast= 9.52D-02 DXMaxT set to 1.50D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.71727
           R2           0.00089   0.71685
           R3           0.00146   0.00143   0.71866
           A1          -0.00996  -0.00934  -0.00873   0.21059
           A2          -0.00050  -0.00026   0.00204  -0.05095   0.22915
           A3           0.00074   0.00094   0.00356  -0.05447  -0.01765
           D1           0.01509   0.01451   0.01758  -0.02615   0.04508
                          A3        D1
           A3           0.23658
           D1           0.05635   0.15824
 ITU= -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.15118   0.24998   0.31159   0.71605   0.71635
     Eigenvalues ---    0.72154
 RFO step:  Lambda=-2.45919992D-06 EMin= 1.51175468D-01
 Quartic linear search produced a step of -0.56741.
 Iteration  1 RMS(Cart)=  0.01894518 RMS(Int)=  0.00039755
 Iteration  2 RMS(Cart)=  0.00029476 RMS(Int)=  0.00025461
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00025461
 ITry= 1 IFail=0 DXMaxC= 3.65D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86282   0.00104   0.00105  -0.00043   0.00062   2.86344
    R2        2.86320   0.00102   0.00098  -0.00038   0.00060   2.86380
    R3        2.86291   0.00143   0.00090  -0.00005   0.00085   2.86376
    A1        1.96202  -0.00050   0.01275  -0.00236   0.01083   1.97285
    A2        1.95698   0.00525   0.01568   0.00075   0.01671   1.97369
    A3        1.95509   0.00633   0.01668   0.00158   0.01854   1.97363
    D1        2.22490   0.00884   0.04721  -0.00128   0.04562   2.27052
         Item               Value     Threshold  Converged?
 Maximum Force            0.008842     0.000450     NO 
 RMS     Force            0.004633     0.000300     NO 
 Maximum Displacement     0.036485     0.001800     NO 
 RMS     Displacement     0.018889     0.001200     NO 
 Predicted change in Energy=-1.786085D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000062   -0.000155    0.247124
      2          8           0       -1.209234    0.817323   -0.159889
      3          8           0        1.312281    0.639175   -0.159852
      4          8           0       -0.102931   -1.456298   -0.159839
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.515265   0.000000
     3  O    1.515459   2.527800   0.000000
     4  O    1.515438   2.528490   2.528602   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  C1[X(O3S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.94D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000140    0.000042    0.244190
      2          8           0        0.646184    1.308718   -0.162823
      3          8           0        0.810905   -1.213710   -0.162786
      4          8           0       -1.456808   -0.095092   -0.162772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3106093           9.3036582           4.9428674
 Leave Link  202 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    80 symmetry adapted cartesian basis functions of A   symmetry.
 There are    80 symmetry adapted basis functions of A   symmetry.
    80 basis functions,   152 primitive gaussians,    80 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       174.2797630505 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    4.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   S      1    2.4900  1.000     -0.000140      0.000042      0.244190
    2   O      2    1.5200  1.000      0.646184      1.308718     -0.162823
    3   O      3    1.5200  1.000      0.810905     -1.213710     -0.162786
    4   O      4    1.5200  1.000     -1.456808     -0.095092     -0.162772
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       4
 GePol: Total number of spheres                      =       4
 GePol: Number of exposed spheres                    =       4 (100.00%)
 GePol: Number of points                             =     532
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.18D-06
 GePol: Maximum weight of points                     =    0.21991
 GePol: Number of points with low weight             =      18
 GePol: Fraction of low-weight points (<1% of avg)   =       3.38%
 GePol: Cavity surface area                          =     85.432 Ang**2
 GePol: Cavity volume                                =     71.327 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =        -0.0002616166 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      174.2795014339 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               0.9 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    80 RedAO= T EigKep=  3.52D-03  NBF=    80
 NBsUse=    80 1.00D-06 EigRej= -1.00D+00 NBFU=    80
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    80    80    80    80    80 MxSgAt=     4 MxSgA2=     4.
 Leave Link  302 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               3.2 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Lowest energy guess from the checkpoint file:  "Zn-OTF-1 SO3.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=   -0.657530    0.000001    0.000003    0.753429 Ang= 262.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.726033    0.000142    0.000299   -0.687660 Ang=  86.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.33D-01
 Max alpha theta=  1.392 degrees.
 Max  beta theta=  1.813 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 Leave Link  401 at Tue Dec 16 22:41:02 2025, MaxMem= 13421772800 cpu:               1.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 and R2 ints in memory in canonical form, NReq=53910143.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13411254451 LenY= 13411247610
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      849072.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for    474.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.44D-15 for    222    134.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    474.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.66D-15 for    375    312.
 E= -623.972628279240    
 DIIS: error= 1.26D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -623.972628279240     IErMin= 1 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    83.925 Goal=   None    Shift=    0.000
 Gap=    85.151 Goal=   None    Shift=    0.000
 RMSDP=3.72D-05 MaxDP=6.69D-04              OVMax= 6.82D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -623.972630481752     Delta-E=       -0.000002202512 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -623.972630481752     IErMin= 2 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 4.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D+00 0.886D+00
 Coeff:      0.114D+00 0.886D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=2.27D-04 DE=-2.20D-06 OVMax= 2.84D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -623.972630286959     Delta-E=        0.000000194793 Rises=F Damp=F
 DIIS: error= 6.28D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -623.972630481752     IErMin= 2 ErrMin= 2.91D-05
 ErrMax= 6.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 6.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-01 0.650D+00 0.391D+00
 Coeff:     -0.411D-01 0.650D+00 0.391D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=7.80D-06 MaxDP=1.30D-04 DE= 1.95D-07 OVMax= 2.77D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -623.972630630805     Delta-E=       -0.000000343845 Rises=F Damp=F
 DIIS: error= 9.84D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -623.972630630805     IErMin= 4 ErrMin= 9.84D-06
 ErrMax= 9.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 6.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-01 0.271D+00 0.204D+00 0.554D+00
 Coeff:     -0.284D-01 0.271D+00 0.204D+00 0.554D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=4.68D-05 DE=-3.44D-07 OVMax= 4.05D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -623.972630638592     Delta-E=       -0.000000007788 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -623.972630638592     IErMin= 5 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.930D-02 0.731D-01 0.686D-01 0.316D+00 0.552D+00
 Coeff:     -0.930D-02 0.731D-01 0.686D-01 0.316D+00 0.552D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=6.07D-07 MaxDP=1.35D-05 DE=-7.79D-09 OVMax= 1.68D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -623.972630639950     Delta-E=       -0.000000001357 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -623.972630639950     IErMin= 6 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 6.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.454D-03-0.133D-01-0.221D-02 0.510D-01 0.271D+00 0.693D+00
 Coeff:      0.454D-03-0.133D-01-0.221D-02 0.510D-01 0.271D+00 0.693D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=6.09D-06 DE=-1.36D-09 OVMax= 6.48D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -623.972630640138     Delta-E=       -0.000000000188 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -623.972630640138     IErMin= 7 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 7.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-02-0.149D-01-0.109D-01-0.367D-01-0.300D-02 0.162D+00
 Coeff-Com:  0.902D+00
 Coeff:      0.131D-02-0.149D-01-0.109D-01-0.367D-01-0.300D-02 0.162D+00
 Coeff:      0.902D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.54D-06 DE=-1.88D-10 OVMax= 3.94D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -623.972630640157     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 4.96D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -623.972630640157     IErMin= 8 ErrMin= 4.96D-08
 ErrMax= 4.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 3.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-04 0.217D-02 0.106D-02-0.306D-02-0.212D-01-0.660D-01
 Coeff-Com: -0.326D-01 0.112D+01
 Coeff:     -0.964D-04 0.217D-02 0.106D-02-0.306D-02-0.212D-01-0.660D-01
 Coeff:     -0.326D-01 0.112D+01
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=3.09D-08 MaxDP=4.76D-07 DE=-1.94D-11 OVMax= 1.27D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -623.972630640159     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.34D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -623.972630640159     IErMin= 9 ErrMin= 2.34D-08
 ErrMax= 2.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-04 0.125D-02 0.856D-03 0.204D-02-0.152D-02-0.165D-01
 Coeff-Com: -0.569D-01 0.150D+00 0.921D+00
 Coeff:     -0.893D-04 0.125D-02 0.856D-03 0.204D-02-0.152D-02-0.165D-01
 Coeff:     -0.569D-01 0.150D+00 0.921D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=7.79D-09 MaxDP=1.77D-07 DE=-1.93D-12 OVMax= 4.13D-07

 Error on total polarization charges =  0.03885
 SCF Done:  E(UB3LYP) =  -623.972630640     A.U. after    9 cycles
            NFock=  9  Conv=0.78D-08     -V/T= 2.0058
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 <L.S>=  0.00000000000    
 KE= 6.203804455878D+02 PE=-1.835615422586D+03 EE= 4.169828449236D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -0.16
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7542,   after     0.7500
 Leave Link  502 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:              33.6 elap:               0.8
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     424
 Leave Link  701 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:              15.1 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               9.1 elap:               0.2
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        = 4.47916743D-04 1.77905066D-04 6.96820203D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000396386    0.000123160   -0.000253857
      2        8          -0.000098525   -0.000147316    0.000171517
      3        8          -0.000224017   -0.000119111    0.000199983
      4        8          -0.000073844    0.000143267   -0.000117643
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000396386 RMS     0.000191864
 Leave Link  716 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000290365 RMS     0.000178952
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17895D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    1    3
 DE= -1.63D-04 DEPred=-1.79D-04 R= 9.11D-01
 TightC=F SS=  1.41D+00  RLast= 4.23D-02 DXNew= 2.5227D-01 1.2687D-01
 Trust test= 9.11D-01 RLast= 4.23D-02 DXMaxT set to 1.50D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.71705
           R2          -0.00069   0.71435
           R3           0.00070  -0.00012   0.71776
           A1          -0.01056  -0.01057  -0.00943   0.21000
           A2          -0.00297  -0.00464  -0.00062  -0.05297   0.22144
           A3          -0.00002  -0.00229   0.00187  -0.05568  -0.02302
           D1           0.01533   0.00916   0.01522  -0.02786   0.03684
                          A3        D1
           A3           0.23423
           D1           0.05505   0.16328
 ITU=  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.15146   0.24983   0.30794   0.71429   0.71673
     Eigenvalues ---    0.71883
 RFO step:  Lambda=-6.45277067D-07 EMin= 1.51455688D-01
 Quartic linear search produced a step of -0.01521.
 Iteration  1 RMS(Cart)=  0.00074935 RMS(Int)=  0.00000302
 Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000300
 ITry= 1 IFail=0 DXMaxC= 1.06D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86344  -0.00002   0.00002  -0.00006  -0.00004   2.86340
    R2        2.86380  -0.00029   0.00002  -0.00043  -0.00041   2.86339
    R3        2.86376  -0.00013   0.00001  -0.00021  -0.00020   2.86356
    A1        1.97285   0.00019   0.00018   0.00082   0.00100   1.97385
    A2        1.97369  -0.00024   0.00017  -0.00108  -0.00091   1.97279
    A3        1.97363   0.00010   0.00017   0.00025   0.00041   1.97405
    D1        2.27052   0.00013   0.00057   0.00040   0.00097   2.27149
         Item               Value     Threshold  Converged?
 Maximum Force            0.000290     0.000450     YES
 RMS     Force            0.000179     0.000300     YES
 Maximum Displacement     0.001061     0.001800     YES
 RMS     Displacement     0.000749     0.001200     YES
 Predicted change in Energy=-3.613820D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5153         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5155         -DE/DX =   -0.0003              !
 ! R3    R(1,4)                  1.5154         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              113.0358         -DE/DX =    0.0002              !
 ! A2    A(2,1,4)              113.0843         -DE/DX =   -0.0002              !
 ! A3    A(3,1,4)              113.0809         -DE/DX =    0.0001              !
 ! D1    D(2,1,4,3)            130.0911         -DE/DX =    0.0001              !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Largest change from initial coordinates is atom    3       2.204 Angstoms.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000062   -0.000155    0.247124
      2          8           0       -1.209234    0.817323   -0.159889
      3          8           0        1.312281    0.639175   -0.159852
      4          8           0       -0.102931   -1.456298   -0.159839
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.515265   0.000000
     3  O    1.515459   2.527800   0.000000
     4  O    1.515438   2.528490   2.528602   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  C1[X(O3S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.83D-14
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000140    0.000042    0.244190
      2          8           0        0.646184    1.308718   -0.162823
      3          8           0        0.810905   -1.213710   -0.162786
      4          8           0       -1.456808   -0.095092   -0.162772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3106093           9.3036582           4.9428674
 Leave Link  202 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -89.08647 -19.15964 -19.15958 -19.15957  -8.11516
 Alpha  occ. eigenvalues --   -6.07893  -6.07893  -6.07847  -1.11080  -0.99051
 Alpha  occ. eigenvalues --   -0.99043  -0.61111  -0.47643  -0.47358  -0.47354
 Alpha  occ. eigenvalues --   -0.35844  -0.35841  -0.32512  -0.32505  -0.28399
 Alpha  occ. eigenvalues --   -0.23999
 Alpha virt. eigenvalues --    0.01616   0.04250   0.04252   0.04875   0.10140
 Alpha virt. eigenvalues --    0.12356   0.12369   0.16433   0.16434   0.17901
 Alpha virt. eigenvalues --    0.19442   0.19445   0.22604   0.24344   0.26352
 Alpha virt. eigenvalues --    0.26354   0.27224   0.30691   0.30699   0.46613
 Alpha virt. eigenvalues --    0.55447   0.55454   0.59347   0.68788   0.68789
 Alpha virt. eigenvalues --    0.94052   1.04409   1.04422   1.17887   1.18204
 Alpha virt. eigenvalues --    1.18212   1.19339   1.19348   1.23588   1.23811
 Alpha virt. eigenvalues --    1.28735   1.28750   1.47456   1.47468   1.56103
 Alpha virt. eigenvalues --    1.75502   1.78585   1.78590   1.79542   1.81129
 Alpha virt. eigenvalues --    1.81484   1.81495   1.93579   1.93591   2.07904
 Alpha virt. eigenvalues --    2.20140   2.20152   2.61108   2.77607   2.77639
 Alpha virt. eigenvalues --    3.91725   3.97961   3.97965   4.02234
  Beta  occ. eigenvalues --  -89.08413 -19.15370 -19.15364 -19.15363  -8.11253
  Beta  occ. eigenvalues --   -6.07766  -6.07766  -6.07173  -1.09848  -0.97539
  Beta  occ. eigenvalues --   -0.97531  -0.58747  -0.46104  -0.46100  -0.45142
  Beta  occ. eigenvalues --   -0.34434  -0.34432  -0.30745  -0.30734  -0.27805
  Beta virt. eigenvalues --   -0.13087   0.02005   0.04483   0.04485   0.05101
  Beta virt. eigenvalues --    0.10606   0.13464   0.13475   0.17067   0.17067
  Beta virt. eigenvalues --    0.18091   0.19667   0.19671   0.22788   0.24360
  Beta virt. eigenvalues --    0.26424   0.26426   0.27581   0.30807   0.30815
  Beta virt. eigenvalues --    0.48177   0.55710   0.55718   0.60387   0.70239
  Beta virt. eigenvalues --    0.70240   0.97189   1.04968   1.04982   1.18242
  Beta virt. eigenvalues --    1.18889   1.18898   1.20924   1.20934   1.24112
  Beta virt. eigenvalues --    1.25169   1.29121   1.29135   1.47974   1.47987
  Beta virt. eigenvalues --    1.56683   1.76475   1.79212   1.79218   1.80813
  Beta virt. eigenvalues --    1.81476   1.82332   1.82342   1.95119   1.95130
  Beta virt. eigenvalues --    2.08849   2.20915   2.20927   2.61951   2.78376
  Beta virt. eigenvalues --    2.78408   3.92543   3.98783   3.98788   4.03064
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   15.142896  -0.088660  -0.088888  -0.089103
     2  O   -0.088660   8.910296  -0.056960  -0.056943
     3  O   -0.088888  -0.056960   8.910455  -0.056770
     4  O   -0.089103  -0.056943  -0.056770   8.911002
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  S    1.634426  -0.357045  -0.357300  -0.357126
     2  O   -0.357045   0.378866   0.061952   0.061894
     3  O   -0.357300   0.061952   0.379190   0.061944
     4  O   -0.357126   0.061894   0.061944   0.378881
 Mulliken charges and spin densities:
               1          2
     1  S    1.123755   0.562954
     2  O   -0.707733   0.145667
     3  O   -0.707836   0.145785
     4  O   -0.708185   0.145593
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  S    1.123755   0.562954
     2  O   -0.707733   0.145667
     3  O   -0.707836   0.145785
     4  O   -0.708185   0.145593
 Electronic spatial extent (au):  <R**2>=            270.7797
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0011    Y=              0.0005    Z=              1.7711  Tot=              1.7711
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.3724   YY=            -40.3632   ZZ=            -30.2070
   XY=              0.0024   XZ=             -0.0009   YZ=              0.0015
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.3916   YY=             -3.3823   ZZ=              6.7739
   XY=              0.0024   XZ=             -0.0009   YZ=              0.0015
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              6.9773  YYY=             -1.3763  ZZZ=              0.5305  XYY=             -6.9650
  XXY=              1.3824  XXZ=              1.7892  XZZ=              0.0022  YZZ=              0.0003
  YYZ=              1.7877  XYZ=              0.0005
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -173.0945 YYYY=           -172.9720 ZZZZ=            -40.4842 XXXY=              0.0083
 XXXZ=             -0.3246 YYYX=              0.0068 YYYZ=              0.0682 ZZZX=              0.0007
 ZZZY=              0.0023 XXYY=            -57.6744 XXZZ=            -33.2311 YYZZ=            -33.2125
 XXYZ=             -0.0626 YYXZ=              0.3246 ZZXY=              0.0014
 N-N= 1.742795014339D+02 E-N=-1.835615422906D+03  KE= 6.203804455878D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  S(33)              0.69520     238.78263      85.20358      79.64931
     2  O(17)              0.05691     -34.49805     -12.30976     -11.50731
     3  O(17)              0.05688     -34.47805     -12.30262     -11.50064
     4  O(17)              0.05695     -34.52559     -12.31959     -11.51650
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.744114     -0.744112      1.488225
     2   Atom       -0.408508     -0.287515      0.696024
     3   Atom       -0.386288     -0.310094      0.696382
     4   Atom       -0.248390     -0.446867      0.695258
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000064     -0.000748     -0.000074
     2   Atom        0.079357     -0.206143     -0.416159
     3   Atom       -0.092370     -0.258681      0.386373
     4   Atom        0.013112      0.464030      0.030520
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.7442   -30.511   -10.887   -10.177  0.7133 -0.7009  0.0002
     1 S(33)  Bbb    -0.7440   -30.505   -10.885   -10.175  0.7009  0.7133  0.0003
              Bcc     1.4882    61.016    21.772    20.353 -0.0003 -0.0000  1.0000
 
              Baa    -0.4478    32.402    11.562    10.808  0.8976 -0.4407  0.0014
     2 O(17)  Bbb    -0.4384    31.719    11.318    10.580  0.4074  0.8310  0.3789
              Bcc     0.8862   -64.122   -22.880   -21.389 -0.1682 -0.3395  0.9254
 
              Baa    -0.4481    32.425    11.570    10.816  0.8326  0.5539  0.0012
     3 O(17)  Bbb    -0.4387    31.747    11.328    10.590 -0.5121  0.7707 -0.3791
              Bcc     0.8868   -64.172   -22.898   -21.405 -0.2109  0.3150  0.9254
 
              Baa    -0.4477    32.397    11.560    10.807 -0.0657  0.9978  0.0000
     4 O(17)  Bbb    -0.4383    31.715    11.317    10.579  0.9232  0.0608 -0.3795
              Bcc     0.8860   -64.113   -22.877   -21.386  0.3787  0.0249  0.9252
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               4.8 elap:               0.1
 (Enter /home/dell/gs16/g16/l9999.exe)
 1\1\GINC-NODE01\FOpt\UB3LYP\6-31+G(d)\O3S1(1-,2)\DELL\16-Dec-2025\0\\#
 p opt freq ub3lyp/6-31+g(d) scrf=(smd,solvent=water) guess=mix int=ult
 rafine scf=xqc\\"Sketch 9"\\-1,2\S,-0.0000619292,-0.0001553788,0.24712
 36956\O,-1.2092342837,0.8173233649,-0.159889114\O,1.3122805148,0.63917
 48081,-0.1598522081\O,-0.1029313719,-1.4562977642,-0.1598387235\\Versi
 on=ES64L-G16RevA.03\State=2-A\HF=-623.9726306\S2=0.754194\S2-1=0.\S2A=
 0.750014\RMSD=7.788e-09\RMSF=1.919e-04\Dipole=-0.0001157,0.0004679,0.6
 968202\Quadrupole=-2.515261,-2.5209387,5.0361997,-0.0026276,-0.0011917
 ,-0.0005152\PG=C01 [X(O3S1)]\\@


 IT MATTERS NOT HOW DEEP YOU PLOW,
 BUT HOW LONG YOU STAY IN THE FURROW.
 Leave Link 9999 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 Job cpu time:       0 days  0 hours  3 minutes 55.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  5.6 seconds.
 File lengths (MBytes):  RWF=     16 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Tue Dec 16 22:41:03 2025.
 (Enter /home/dell/gs16/g16/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 ---------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31+G(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=11,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,140=1/1,2,3;
 4/5=101/1;
 5/5=2,8=3,13=1,38=6,98=1/2,8;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.5 elap:               0.0
 (Enter /home/dell/gs16/g16/l101.exe)
 Structure from the checkpoint file:  "Zn-OTF-1 SO3.chk"
 ----------
 "Sketch 9"
 ----------
 Charge = -1 Multiplicity = 2
 Redundant internal coordinates found in file.  (old form).
 S,0,-0.0000619292,-0.0001553788,0.2471236956
 O,0,-1.2092342837,0.8173233649,-0.159889114
 O,0,1.3122805148,0.6391748081,-0.1598522081
 O,0,-0.1029313719,-1.4562977642,-0.1598387235
 Recover connectivity data from disk.
 ITRead=  0  0  0  0
 MicOpt= -1 -1 -1 -1
 NAtoms=      4 NQM=        4 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4
 IAtWgt=          32          16          16          16
 AtmWgt=  31.9720718  15.9949146  15.9949146  15.9949146
 NucSpn=           0           0           0           0
 AtZEff=  13.6000000   5.6000000   5.6000000   5.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=  16.0000000   8.0000000   8.0000000   8.0000000
 Leave Link  101 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               3.8 elap:               0.1
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5153         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5155         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.5154         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              113.0358         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              113.0843         calculate D2E/DX2 analytically  !
 ! A3    A(3,1,4)              113.0809         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,4,3)            130.0911         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000062   -0.000155    0.247124
      2          8           0       -1.209234    0.817323   -0.159889
      3          8           0        1.312281    0.639175   -0.159852
      4          8           0       -0.102931   -1.456298   -0.159839
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.515265   0.000000
     3  O    1.515459   2.527800   0.000000
     4  O    1.515438   2.528490   2.528602   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  C1[X(O3S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.32D-13
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000140    0.000042    0.244190
      2          8           0        0.646184    1.308718   -0.162823
      3          8           0        0.810905   -1.213710   -0.162786
      4          8           0       -1.456808   -0.095092   -0.162772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3106093           9.3036582           4.9428674
 Leave Link  202 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    80 symmetry adapted cartesian basis functions of A   symmetry.
 There are    80 symmetry adapted basis functions of A   symmetry.
    80 basis functions,   152 primitive gaussians,    80 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       174.2797630505 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    4.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   S      1    2.4900  1.000     -0.000140      0.000042      0.244190
    2   O      2    1.5200  1.000      0.646184      1.308718     -0.162823
    3   O      3    1.5200  1.000      0.810905     -1.213710     -0.162786
    4   O      4    1.5200  1.000     -1.456808     -0.095092     -0.162772
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       4
 GePol: Total number of spheres                      =       4
 GePol: Number of exposed spheres                    =       4 (100.00%)
 GePol: Number of points                             =     532
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.18D-06
 GePol: Maximum weight of points                     =    0.21991
 GePol: Number of points with low weight             =      18
 GePol: Fraction of low-weight points (<1% of avg)   =       3.38%
 GePol: Cavity surface area                          =     85.432 Ang**2
 GePol: Cavity volume                                =     71.327 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =        -0.0002616166 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      174.2795014339 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:03 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    80 RedAO= T EigKep=  3.52D-03  NBF=    80
 NBsUse=    80 1.00D-06 EigRej= -1.00D+00 NBFU=    80
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    80    80    80    80    80 MxSgAt=     4 MxSgA2=     4.
 Leave Link  302 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               3.3 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 SO3.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 Leave Link  401 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 and R2 ints in memory in canonical form, NReq=53910143.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13411254451 LenY= 13411247610
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      849072.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    196.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.25D-15 for    513    411.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    373.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.94D-15 for    366    312.
 E= -623.972630640159    
 DIIS: error= 1.93D-08 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -623.972630640159     IErMin= 1 ErrMin= 1.93D-08
 ErrMax= 1.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=5.79D-09 MaxDP=1.04D-07              OVMax= 1.42D-07

 Error on total polarization charges =  0.03885
 SCF Done:  E(UB3LYP) =  -623.972630640     A.U. after    1 cycles
            NFock=  1  Conv=0.58D-08     -V/T= 2.0058
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 <L.S>=  0.00000000000    
 KE= 6.203804456045D+02 PE=-1.835615422923D+03 EE= 4.169828452443D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -0.16
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7542,   after     0.7500
 Leave Link  502 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:              16.2 elap:               0.4
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    80
 NBasis=    80 NAE=    21 NBE=    20 NFC=     0 NFV=     0
 NROrb=     80 NOA=    21 NOB=    20 NVA=    59 NVB=    60
 Leave Link  801 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l1101.exe)
 Using compressed storage, NAtomX=     4.
 Will process      5 centers per pass.
 Leave Link 1101 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               2.7 elap:               0.1
 (Enter /home/dell/gs16/g16/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Dec 16 22:41:04 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     4.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=   13421772384.
 G2DrvN: will do     5 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     424
 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.
 Leave Link 1110 at Tue Dec 16 22:41:05 2025, MaxMem= 13421772800 cpu:              38.7 elap:               0.8
 (Enter /home/dell/gs16/g16/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         1207 words used for storage of precomputed grid.
 Keep R1 and R2 ints in memory in canonical form, NReq=53745552.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
          MDV=   13421772800 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    15 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     12 vectors produced by pass  0 Test12= 1.63D-14 6.67D-09 XBig12= 8.74D+01 4.63D+00.
 AX will form    12 AO Fock derivatives at one time.
     12 vectors produced by pass  1 Test12= 1.63D-14 6.67D-09 XBig12= 4.30D+01 1.26D+00.
     12 vectors produced by pass  2 Test12= 1.63D-14 6.67D-09 XBig12= 2.77D+00 7.04D-01.
     12 vectors produced by pass  3 Test12= 1.63D-14 6.67D-09 XBig12= 1.07D-01 5.97D-02.
     12 vectors produced by pass  4 Test12= 1.63D-14 6.67D-09 XBig12= 2.28D-03 9.24D-03.
     12 vectors produced by pass  5 Test12= 1.63D-14 6.67D-09 XBig12= 4.81D-05 1.47D-03.
     12 vectors produced by pass  6 Test12= 1.63D-14 6.67D-09 XBig12= 3.50D-07 1.51D-04.
     10 vectors produced by pass  7 Test12= 1.63D-14 6.67D-09 XBig12= 2.98D-09 1.14D-05.
      3 vectors produced by pass  8 Test12= 1.63D-14 6.67D-09 XBig12= 1.37D-11 7.72D-07.
      3 vectors produced by pass  9 Test12= 1.63D-14 6.67D-09 XBig12= 4.49D-14 4.83D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.33D-15
 Solved reduced A of dimension   100 with    12 vectors.
 FullF1:  Do perturbations      1 to       3.
 Isotropic polarizability for W=    0.000000       48.64 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.
 Leave Link 1002 at Tue Dec 16 22:41:06 2025, MaxMem= 13421772800 cpu:              45.0 elap:               1.0
 (Enter /home/dell/gs16/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -89.08647 -19.15964 -19.15958 -19.15957  -8.11516
 Alpha  occ. eigenvalues --   -6.07893  -6.07893  -6.07847  -1.11080  -0.99051
 Alpha  occ. eigenvalues --   -0.99043  -0.61111  -0.47643  -0.47358  -0.47354
 Alpha  occ. eigenvalues --   -0.35844  -0.35841  -0.32512  -0.32505  -0.28399
 Alpha  occ. eigenvalues --   -0.23999
 Alpha virt. eigenvalues --    0.01616   0.04250   0.04252   0.04875   0.10140
 Alpha virt. eigenvalues --    0.12356   0.12369   0.16433   0.16434   0.17901
 Alpha virt. eigenvalues --    0.19442   0.19445   0.22604   0.24344   0.26352
 Alpha virt. eigenvalues --    0.26354   0.27224   0.30691   0.30699   0.46613
 Alpha virt. eigenvalues --    0.55447   0.55454   0.59347   0.68788   0.68789
 Alpha virt. eigenvalues --    0.94052   1.04409   1.04422   1.17887   1.18204
 Alpha virt. eigenvalues --    1.18212   1.19339   1.19348   1.23588   1.23811
 Alpha virt. eigenvalues --    1.28735   1.28750   1.47456   1.47468   1.56103
 Alpha virt. eigenvalues --    1.75502   1.78585   1.78590   1.79542   1.81129
 Alpha virt. eigenvalues --    1.81484   1.81495   1.93579   1.93591   2.07904
 Alpha virt. eigenvalues --    2.20140   2.20152   2.61108   2.77607   2.77639
 Alpha virt. eigenvalues --    3.91725   3.97961   3.97965   4.02234
  Beta  occ. eigenvalues --  -89.08413 -19.15370 -19.15364 -19.15363  -8.11253
  Beta  occ. eigenvalues --   -6.07766  -6.07766  -6.07173  -1.09848  -0.97539
  Beta  occ. eigenvalues --   -0.97531  -0.58747  -0.46104  -0.46100  -0.45142
  Beta  occ. eigenvalues --   -0.34434  -0.34432  -0.30745  -0.30734  -0.27805
  Beta virt. eigenvalues --   -0.13087   0.02005   0.04483   0.04485   0.05101
  Beta virt. eigenvalues --    0.10606   0.13464   0.13475   0.17067   0.17067
  Beta virt. eigenvalues --    0.18091   0.19667   0.19671   0.22788   0.24360
  Beta virt. eigenvalues --    0.26424   0.26426   0.27581   0.30807   0.30815
  Beta virt. eigenvalues --    0.48177   0.55710   0.55718   0.60387   0.70239
  Beta virt. eigenvalues --    0.70240   0.97189   1.04968   1.04982   1.18242
  Beta virt. eigenvalues --    1.18889   1.18898   1.20924   1.20934   1.24112
  Beta virt. eigenvalues --    1.25169   1.29121   1.29135   1.47974   1.47987
  Beta virt. eigenvalues --    1.56683   1.76475   1.79212   1.79218   1.80813
  Beta virt. eigenvalues --    1.81476   1.82332   1.82342   1.95119   1.95130
  Beta virt. eigenvalues --    2.08849   2.20915   2.20927   2.61951   2.78376
  Beta virt. eigenvalues --    2.78408   3.92543   3.98783   3.98788   4.03064
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   15.142896  -0.088660  -0.088888  -0.089103
     2  O   -0.088660   8.910296  -0.056960  -0.056943
     3  O   -0.088888  -0.056960   8.910455  -0.056770
     4  O   -0.089103  -0.056943  -0.056770   8.911002
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  S    1.634426  -0.357045  -0.357300  -0.357126
     2  O   -0.357045   0.378866   0.061952   0.061894
     3  O   -0.357300   0.061952   0.379190   0.061944
     4  O   -0.357126   0.061894   0.061944   0.378881
 Mulliken charges and spin densities:
               1          2
     1  S    1.123755   0.562955
     2  O   -0.707733   0.145667
     3  O   -0.707836   0.145785
     4  O   -0.708185   0.145593
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  S    1.123755   0.562955
     2  O   -0.707733   0.145667
     3  O   -0.707836   0.145785
     4  O   -0.708185   0.145593
 APT charges:
               1
     1  S    2.210917
     2  O   -1.070377
     3  O   -1.069211
     4  O   -1.071330
 Sum of APT charges =  -1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  S    2.210917
     2  O   -1.070377
     3  O   -1.069211
     4  O   -1.071330
 Electronic spatial extent (au):  <R**2>=            270.7797
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0011    Y=              0.0005    Z=              1.7711  Tot=              1.7711
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.3724   YY=            -40.3632   ZZ=            -30.2070
   XY=              0.0024   XZ=             -0.0009   YZ=              0.0015
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.3916   YY=             -3.3823   ZZ=              6.7739
   XY=              0.0024   XZ=             -0.0009   YZ=              0.0015
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              6.9773  YYY=             -1.3763  ZZZ=              0.5305  XYY=             -6.9650
  XXY=              1.3824  XXZ=              1.7892  XZZ=              0.0022  YZZ=              0.0003
  YYZ=              1.7877  XYZ=              0.0005
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -173.0945 YYYY=           -172.9720 ZZZZ=            -40.4842 XXXY=              0.0083
 XXXZ=             -0.3246 YYYX=              0.0068 YYYZ=              0.0682 ZZZX=              0.0007
 ZZZY=              0.0023 XXYY=            -57.6744 XXZZ=            -33.2311 YYZZ=            -33.2125
 XXYZ=             -0.0626 YYXZ=              0.3246 ZZXY=              0.0014
 N-N= 1.742795014339D+02 E-N=-1.835615422954D+03  KE= 6.203804456045D+02
  Exact polarizability:  56.814  -0.014  56.775   0.004  -0.005  32.323
 Approx polarizability:  62.708  -0.005  62.683  -0.006   0.002  34.698
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  S(33)              0.69520     238.78263      85.20358      79.64931
     2  O(17)              0.05691     -34.49800     -12.30974     -11.50729
     3  O(17)              0.05688     -34.47812     -12.30265     -11.50066
     4  O(17)              0.05695     -34.52555     -12.31957     -11.51648
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.744113     -0.744112      1.488225
     2   Atom       -0.408508     -0.287515      0.696023
     3   Atom       -0.386288     -0.310094      0.696382
     4   Atom       -0.248390     -0.446867      0.695258
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000064     -0.000748     -0.000075
     2   Atom        0.079358     -0.206143     -0.416159
     3   Atom       -0.092370     -0.258681      0.386373
     4   Atom        0.013112      0.464029      0.030520
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.7442   -30.511   -10.887   -10.177  0.7122 -0.7019  0.0002
     1 S(33)  Bbb    -0.7440   -30.505   -10.885   -10.175  0.7019  0.7122  0.0003
              Bcc     1.4882    61.016    21.772    20.353 -0.0003 -0.0000  1.0000
 
              Baa    -0.4478    32.402    11.562    10.808  0.8976 -0.4407  0.0014
     2 O(17)  Bbb    -0.4384    31.719    11.318    10.580  0.4074  0.8310  0.3789
              Bcc     0.8862   -64.122   -22.880   -21.389 -0.1682 -0.3395  0.9254
 
              Baa    -0.4481    32.425    11.570    10.816  0.8326  0.5539  0.0012
     3 O(17)  Bbb    -0.4387    31.747    11.328    10.590 -0.5122  0.7707 -0.3791
              Bcc     0.8868   -64.172   -22.898   -21.405 -0.2109  0.3150  0.9254
 
              Baa    -0.4477    32.397    11.560    10.807 -0.0657  0.9978  0.0000
     4 O(17)  Bbb    -0.4383    31.715    11.317    10.579  0.9232  0.0608 -0.3795
              Bcc     0.8860   -64.113   -22.877   -21.386  0.3787  0.0249  0.9252
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Dec 16 22:41:06 2025, MaxMem= 13421772800 cpu:               4.8 elap:               0.1
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral second derivatives.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     424
 Leave Link  701 at Tue Dec 16 22:41:07 2025, MaxMem= 13421772800 cpu:              35.9 elap:               0.8
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:07 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:07 2025, MaxMem= 13421772800 cpu:              30.2 elap:               0.6
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        = 4.47670961D-04 1.79066683D-04 6.96820190D-01
 Polarizability= 5.68136953D+01-1.39705120D-02 5.67750248D+01
                 3.96962326D-03-5.31181529D-03 3.23232542D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---  -46.6941  -20.6297    0.0031    0.0042    0.0047   41.7475
 Low frequencies ---  428.2134  430.8280  526.7146
 Diagonal vibrational polarizability:
       20.6522699      20.5078600       6.7877619
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --    428.2049               430.7994               526.6844
 Red. masses --     17.1972                17.1880                21.0984
 Frc consts  --      1.8579                 1.8794                 3.4483
 IR Inten    --     44.5240                43.5852                65.1631
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16    -0.27   0.04   0.01    -0.05  -0.27  -0.01     0.00  -0.00   0.57
     2   8     0.56  -0.39  -0.03    -0.32  -0.20  -0.09    -0.14  -0.26  -0.38
     3   8     0.29   0.48  -0.07     0.54   0.06   0.08    -0.16   0.24  -0.37
     4   8    -0.31  -0.18   0.10    -0.13   0.68   0.03     0.29   0.03  -0.38
                      4                      5                      6
                      A                      A                      A
 Frequencies --    916.6699              1027.6097              1030.4617
 Red. masses --     16.9788                20.3232                20.3100
 Frc consts  --      8.4059                12.6444                12.7065
 IR Inten    --     14.5943               556.2468               557.4708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.01   0.00  -0.25     0.12   0.51  -0.00     0.50  -0.12   0.00
     2   8    -0.24  -0.48   0.17    -0.28  -0.59   0.19    -0.08  -0.11   0.04
     3   8    -0.30   0.45   0.17     0.24  -0.39  -0.13    -0.28   0.40   0.14
     4   8     0.53   0.03   0.16    -0.20  -0.04  -0.06    -0.64  -0.04  -0.19

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 16 and mass  31.97207
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  8 and mass  15.99491
 Molecular mass:    79.95682 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   193.83707 193.98189 365.12030
           X            1.00000  -0.00000   0.00005
           Y            0.00000   1.00000   0.00001
           Z           -0.00005  -0.00001   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.44684     0.44651     0.23722
 Rotational constants (GHZ):           9.31061     9.30366     4.94287
 Zero-point vibrational energy      26081.2 (Joules/Mol)
                                    6.23355 (Kcal/Mol)
 Warning -- explicit consideration of   3 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    616.09   619.82   757.78  1318.88  1478.50
          (Kelvin)           1482.60
 
 Zero-point correction=                           0.009934 (Hartree/Particle)
 Thermal correction to Energy=                    0.013651
 Thermal correction to Enthalpy=                  0.014596
 Thermal correction to Gibbs Free Energy=        -0.017321
 Sum of electronic and zero-point Energies=           -623.962697
 Sum of electronic and thermal Energies=              -623.958979
 Sum of electronic and thermal Enthalpies=            -623.958035
 Sum of electronic and thermal Free Energies=         -623.989951
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    8.566             11.135             67.174
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             39.051
 Rotational               0.889              2.981             24.133
 Vibrational              6.789              5.174              2.612
 Vibration     1          0.790              1.409              0.865
 Vibration     2          0.792              1.403              0.856
 Vibration     3          0.882              1.191              0.595
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.926777D+08          7.966975         18.344639
 Total V=0       0.343715D+13         12.536198         28.865662
 Vib (Bot)       0.393139D-04         -4.405454        -10.143934
 Vib (Bot)    1  0.407474D+00         -0.389900         -0.897779
 Vib (Bot)    2  0.404201D+00         -0.393402         -0.905842
 Vib (Bot)    3  0.304589D+00         -0.516286         -1.188793
 Vib (V=0)       0.145804D+01          0.163768          0.377090
 Vib (V=0)    1  0.114501D+01          0.058808          0.135411
 Vib (V=0)    2  0.114295D+01          0.058026          0.133609
 Vib (V=0)    3  0.108547D+01          0.035618          0.082012
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.281020D+08          7.448737         17.151351
 Rotational      0.419433D+05          4.622663         10.644074
 
                                                              "Sketch 9"
                                                             IR Spectrum
 
     11                                                                                                                              
     00             9                                               5          44                                                    
     32             1                                               2          32                                                    
     08             7                                               7          18                                                    
 
     XX             X                                               X          XX                                                    
     XX                                                             X          XX                                                    
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
     XX                                                                                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000396270    0.000123120   -0.000253857
      2        8          -0.000098488   -0.000147318    0.000171524
      3        8          -0.000223964   -0.000119092    0.000199970
      4        8          -0.000073817    0.000143290   -0.000117636
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000396270 RMS     0.000191834
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.575833D+00
      2  0.854198D-03  0.577329D+00
      3  0.200835D-02 -0.115139D-02  0.280340D+00
      4 -0.243418D+00  0.128931D+00 -0.713170D-01  0.280003D+00
      5  0.129099D+00 -0.137903D+00  0.477871D-01 -0.154156D+00  0.154116D+00
      6 -0.896528D-01  0.600583D-01 -0.938818D-01  0.754002D-01 -0.505105D-01
      7 -0.277828D+00 -0.110470D+00  0.765527D-01 -0.401447D-01 -0.220333D-02
      8 -0.110447D+00 -0.106207D+00  0.372407D-01  0.981063D-02  0.136777D-01
      9  0.964602D-01  0.468157D-01 -0.920187D-01 -0.680330D-02 -0.554196D-02
     10 -0.545863D-01 -0.193155D-01 -0.724407D-02  0.355980D-02  0.272603D-01
     11 -0.195070D-01 -0.333220D+00 -0.838765D-01  0.154147D-01 -0.298916D-01
     12 -0.881569D-02 -0.105723D+00 -0.944391D-01  0.272012D-02  0.826533D-02
                6             7             8             9            10 
      6  0.512922D-01
      7  0.601264D-02  0.321050D+00
      8 -0.643160D-02  0.131821D+00  0.115891D+00
      9  0.212692D-01 -0.810922D-01 -0.393472D-01  0.494337D-01
     10  0.824004D-02 -0.307666D-02 -0.311848D-01 -0.856471D-02  0.541032D-01
     11 -0.311622D-02 -0.191478D-01 -0.233620D-01 -0.192652D-02  0.232401D-01
     12  0.213205D-01 -0.147316D-02  0.853802D-02  0.213158D-01  0.756874D-02
               11            12 
     11  0.386473D+00
     12  0.889192D-01  0.518028D-01
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Force constants in internal coordinates: 
                1             2             3             4             5 
      1  0.406264D+00
      2  0.268248D-01  0.407949D+00
      3  0.267699D-01  0.266103D-01  0.410328D+00
      4  0.115180D-01  0.103712D-01 -0.205110D-01  0.122030D+00
      5  0.164060D-01 -0.186001D-01  0.227744D-01 -0.843149D-01  0.229123D+00
      6 -0.188573D-01  0.189279D-01  0.224233D-01 -0.850468D-01 -0.295313D-01
      7  0.141261D-01  0.150425D-01  0.122393D-01  0.183453D-01  0.629443D-01
                6             7 
      6  0.227815D+00
      7  0.607148D-01  0.139328D+00
 Leave Link  716 at Tue Dec 16 22:41:08 2025, MaxMem= 13421772800 cpu:               2.5 elap:               0.1
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000290307 RMS     0.000178928
 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           0.40626
           R2           0.02682   0.40795
           R3           0.02677   0.02661   0.41033
           A1           0.01152   0.01037  -0.02051   0.12203
           A2           0.01641  -0.01860   0.02277  -0.08431   0.22912
           A3          -0.01886   0.01893   0.02242  -0.08505  -0.02953
           D1           0.01413   0.01504   0.01224   0.01835   0.06294
                          A3        D1
           A3           0.22782
           D1           0.06071   0.13933
 ITU=  0
     Eigenvalues ---    0.14830   0.24798   0.29443   0.39029   0.39545
     Eigenvalues ---    0.46640
 Angle between quadratic step and forces=  23.56 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00078562 RMS(Int)=  0.00000045
 Iteration  2 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.07D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86344  -0.00002   0.00000   0.00001   0.00001   2.86345
    R2        2.86380  -0.00029   0.00000  -0.00083  -0.00083   2.86297
    R3        2.86376  -0.00013   0.00000  -0.00023  -0.00023   2.86353
    A1        1.97285   0.00019   0.00000   0.00108   0.00108   1.97393
    A2        1.97369  -0.00024   0.00000  -0.00095  -0.00095   1.97274
    A3        1.97363   0.00010   0.00000   0.00050   0.00050   1.97414
    D1        2.27052   0.00013   0.00000   0.00113   0.00113   2.27165
         Item               Value     Threshold  Converged?
 Maximum Force            0.000290     0.000450     YES
 RMS     Force            0.000179     0.000300     YES
 Maximum Displacement     0.001072     0.001800     YES
 RMS     Displacement     0.000786     0.001200     YES
 Predicted change in Energy=-4.529292D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5153         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5155         -DE/DX =   -0.0003              !
 ! R3    R(1,4)                  1.5154         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              113.0358         -DE/DX =    0.0002              !
 ! A2    A(2,1,4)              113.0843         -DE/DX =   -0.0002              !
 ! A3    A(3,1,4)              113.0809         -DE/DX =    0.0001              !
 ! D1    D(2,1,4,3)            130.0911         -DE/DX =    0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:08 2025, MaxMem= 13421772800 cpu:               1.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l9999.exe)

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.696820D+00      0.177114D+01      0.590789D+01
   x         -0.116837D-03     -0.296970D-03     -0.990587D-03
   y          0.467785D-03      0.118899D-02      0.396605D-02
   z          0.696820D+00      0.177114D+01      0.590789D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.486373D+02      0.720731D+01      0.801921D+01
   aniso      0.244711D+02      0.362625D+01      0.403475D+01
   xx         0.567795D+02      0.841385D+01      0.936167D+01
   yx         0.186439D-01      0.276274D-02      0.307396D-02
   yy         0.568092D+02      0.841826D+01      0.936658D+01
   zx         0.580015D-02      0.859494D-03      0.956316D-03
   zy         0.321427D-02      0.476306D-03      0.529962D-03
   zz         0.323233D+02      0.478981D+01      0.532938D+01

 ----------------------------------------------------------------------

 Dipole orientation:
    16         -0.00003873         -0.00060712          0.46699581
     8         -2.28517216          1.54471967         -0.30072656
     8          2.47980015          1.20806799         -0.30168177
     8         -0.19456290         -2.75180055         -0.30386618

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.696820D+00      0.177114D+01      0.590789D+01
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.696820D+00      0.177114D+01      0.590789D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.486373D+02      0.720731D+01      0.801921D+01
   aniso      0.244711D+02      0.362625D+01      0.403475D+01
   xx         0.567795D+02      0.841385D+01      0.936167D+01
   yx         0.186433D-01      0.276265D-02      0.307386D-02
   yy         0.568092D+02      0.841826D+01      0.936658D+01
   zx         0.171205D-02      0.253699D-03      0.282278D-03
   zy         0.196489D-01      0.291167D-02      0.323967D-02
   zz         0.323233D+02      0.478981D+01      0.532939D+01

 ----------------------------------------------------------------------
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 THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID
 AS THAT OF MAN TO ERROR.
                                              -- VOLTAIRE
 Job cpu time:       0 days  0 hours  3 minutes  8.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  4.2 seconds.
 File lengths (MBytes):  RWF=     17 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 16 at Tue Dec 16 22:41:08 2025.
