Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=     11548.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64W-G09RevD.01 13-Apr-2013
                24-Jan-2018 
 ******************************************
 %nprocshared=1
 Will use up to    1 processors via shared memory.
 %chk=H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk
 Default route:  MaxDisk=10GB
 -------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine
 -------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                    -2.78638   1.59443   0. 
 O                    -1.47015   1.10526   0. 
 O                    -4.1026    1.10393   0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4042         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.4047         estimate D2E/DX2                !
 ! A1    A(2,1,3)              139.1746         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786378    1.594427    0.000000
      2          8           0       -1.470152    1.105264    0.000000
      3          8           0       -4.102604    1.103926    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.404184   0.000000
     3  O    1.404650   2.632452   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.244916    0.000000
      2          8           0        1.316226   -0.244247    0.000000
      3          8           0       -1.316226   -0.245585    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    131.7230175      9.1189371      8.5285235
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       109.3248361044 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.82D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 ExpMin= 1.17D-01 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.
 Initial guess orbital symmetries:
       Occupied  (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')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651738.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.557869794     A.U. after   14 cycles
            NFock= 14  Conv=0.20D-08     -V/T= 2.0042

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A')
       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')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -89.07683 -19.21858 -19.21851  -8.11609  -6.08055
 Alpha  occ. eigenvalues --   -6.07922  -6.07424  -1.16865  -1.08859  -0.62862
 Alpha  occ. eigenvalues --   -0.50729  -0.50545  -0.50223  -0.39331  -0.38736
 Alpha  occ. eigenvalues --   -0.30275
 Alpha virt. eigenvalues --   -0.10776   0.00230   0.15032   0.25999   0.28835
 Alpha virt. eigenvalues --    0.31044   0.47809   0.65598   0.65801   0.68871
 Alpha virt. eigenvalues --    0.75846   0.77388   0.89248   0.91413   0.95286
 Alpha virt. eigenvalues --    1.00051   1.07945   1.20533   1.28182   1.30965
 Alpha virt. eigenvalues --    1.71486   1.71645   1.74518   1.76497   1.93127
 Alpha virt. eigenvalues --    2.03930   2.14705   2.16036   2.73100   2.78035
 Alpha virt. eigenvalues --    3.58090   3.69895   3.91251
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.933155   0.183597   0.183410
     2  O    0.183597   8.167930  -0.001795
     3  O    0.183410  -0.001795   8.168489
 Mulliken charges:
               1
     1  S    0.699837
     2  O   -0.349733
     3  O   -0.350105
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.699837
     2  O   -0.349733
     3  O   -0.350105
 Electronic spatial extent (au):  <R**2>=            157.6912
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0019    Y=              0.5343    Z=              0.0000  Tot=              0.5343
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.5499   YY=            -22.5020   ZZ=            -20.6874
   XY=             -0.0023   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.3035   YY=              0.7444   ZZ=              2.5591
   XY=             -0.0023   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0037  YYY=             -1.4860  ZZZ=              0.0000  XYY=              0.0038
  XXY=              1.4953  XXZ=              0.0000  XZZ=              0.0015  YZZ=             -0.4046
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -136.2626 YYYY=            -29.8518 ZZZZ=            -18.3998 XXXY=             -0.0305
 XXXZ=              0.0000 YYYX=             -0.0290 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1487 XXZZ=            -24.3894 YYZZ=             -7.9572
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0092
 N-N= 1.093248361044D+02 E-N=-1.518601505489D+03  KE= 5.462402866515D+02
 Symmetry A'   KE= 5.025719740074D+02
 Symmetry A"   KE= 4.366831264405D+01
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000795126    0.141402941    0.000000000
      2        8           0.065177432   -0.070816498    0.000000000
      3        8          -0.064382306   -0.070586443    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.141402941 RMS     0.065307839

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.115893364 RMS     0.096623113
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           1.19691
           R2           0.00000   1.19411
           A1           0.00000   0.00000   0.25000
 ITU=  0
     Eigenvalues ---    0.25000   1.19411   1.19691
 RFO step:  Lambda=-5.56013096D-02 EMin= 2.50000000D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.767
 Iteration  1 RMS(Cart)=  0.12849165 RMS(Int)=  0.05768843
 Iteration  2 RMS(Cart)=  0.07830774 RMS(Int)=  0.00271166
 Iteration  3 RMS(Cart)=  0.00238318 RMS(Int)=  0.00000024
 Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.65352   0.08576   0.00000   0.05250   0.05250   2.70602
    R2        2.65440   0.08498   0.00000   0.05213   0.05213   2.70653
    A1        2.42906  -0.11589   0.00000  -0.29073  -0.29073   2.13832
         Item               Value     Threshold  Converged?
 Maximum Force            0.115893     0.000450     NO 
 RMS     Force            0.096623     0.000300     NO 
 Maximum Displacement     0.250462     0.001800     NO 
 RMS     Displacement     0.200246     0.001200     NO 
 Predicted change in Energy=-2.878882D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786499    1.726966    0.000000
      2          8           0       -1.530656    1.038943    0.000000
      3          8           0       -4.041977    1.037708    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.431963   0.000000
     3  O    1.432236   2.511321   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.344320    0.000000
      2          8           0        1.255661   -0.344036    0.000000
      3          8           0       -1.255661   -0.344605    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     66.6455316     10.0198371      8.7102870
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       108.0807991084 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.71D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000128 Ang=   0.01 deg.
 Initial guess orbital symmetries:
       Occupied  (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")
 ExpMin= 1.17D-01 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651738.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.584591629     A.U. after   13 cycles
            NFock= 13  Conv=0.38D-08     -V/T= 2.0046
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000366127    0.051530974    0.000000000
      2        8           0.031813126   -0.025846572    0.000000000
      3        8          -0.031446999   -0.025684402    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.051530974 RMS     0.025786081

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.040319016 RMS     0.034731389
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.67D-02 DEPred=-2.88D-02 R= 9.28D-01
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 9.28D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.11757
           R2          -0.07856   1.11631
           A1           0.03139   0.03102   0.34114
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.33836   1.04116   1.19551
 RFO step:  Lambda=-1.58943942D-03 EMin= 3.38359573D-01
 Quartic linear search produced a step of  0.27952.
 Iteration  1 RMS(Cart)=  0.04100313 RMS(Int)=  0.00097509
 Iteration  2 RMS(Cart)=  0.00135904 RMS(Int)=  0.00000046
 Iteration  3 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.40D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70602   0.04032   0.01467   0.02531   0.03998   2.74600
    R2        2.70653   0.03993   0.01457   0.02511   0.03968   2.74622
    A1        2.13832  -0.01998  -0.08127   0.02372  -0.05755   2.08077
         Item               Value     Threshold  Converged?
 Maximum Force            0.040319     0.000450     NO 
 RMS     Force            0.034731     0.000300     NO 
 Maximum Displacement     0.058589     0.001800     NO 
 RMS     Displacement     0.041561     0.001200     NO 
 Predicted change in Energy=-2.276669D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786568    1.757970    0.000000
      2          8           0       -1.532772    1.023424    0.000000
      3          8           0       -4.039793    1.022224    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.453122   0.000000
     3  O    1.453236   2.507021   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.367573    0.000000
      2          8           0        1.253511   -0.367460    0.000000
      3          8           0       -1.253511   -0.367686    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     58.4801867     10.0542399      8.5792478
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       106.7317807830 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.73D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000059 Ang=   0.01 deg.
 Initial guess orbital symmetries:
       Occupied  (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")
 ExpMin= 1.17D-01 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651738.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.587239395     A.U. after   13 cycles
            NFock= 13  Conv=0.42D-08     -V/T= 2.0048
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000129487    0.012814142    0.000000000
      2        8           0.011059022   -0.006438319    0.000000000
      3        8          -0.010929535   -0.006375822    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012814142 RMS     0.007364168

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012796589 RMS     0.010390165
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.65D-03 DEPred=-2.28D-03 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 8.05D-02 DXNew= 8.4853D-01 2.4160D-01
 Trust test= 1.16D+00 RLast= 8.05D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.97068
           R2          -0.22387   0.97256
           A1           0.04180   0.04118   0.40622
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.39642   0.75755   1.19550
 RFO step:  Lambda=-1.23776800D-04 EMin= 3.96421191D-01
 Quartic linear search produced a step of  0.32447.
 Iteration  1 RMS(Cart)=  0.01205351 RMS(Int)=  0.00001996
 Iteration  2 RMS(Cart)=  0.00002897 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.40D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.74600   0.01280   0.01297   0.00502   0.01799   2.76399
    R2        2.74622   0.01265   0.01288   0.00496   0.01784   2.76405
    A1        2.08077   0.00010  -0.01867   0.01361  -0.00506   2.07571
         Item               Value     Threshold  Converged?
 Maximum Force            0.012797     0.000450     NO 
 RMS     Force            0.010390     0.000300     NO 
 Maximum Displacement     0.011935     0.001800     NO 
 RMS     Displacement     0.012046     0.001200     NO 
 Predicted change in Energy=-2.177884D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786599    1.763293    0.000000
      2          8           0       -1.526457    1.020757    0.000000
      3          8           0       -4.046078    1.019568    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.462641   0.000000
     3  O    1.462674   2.519622   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.371566    0.000000
      2          8           0        1.259811   -0.371533    0.000000
      3          8           0       -1.259811   -0.371598    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.2301516      9.9539315      8.4791663
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       106.0600889242 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000027 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A')
       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")
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651738.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -548.587483694     A.U. after    9 cycles
            NFock=  9  Conv=0.69D-08     -V/T= 2.0049
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000033611    0.000496858    0.000000000
      2        8           0.001277067   -0.000257682    0.000000000
      3        8          -0.001243456   -0.000239176    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001277067 RMS     0.000627932

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001231078 RMS     0.001200791
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -2.44D-04 DEPred=-2.18D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 2.58D-02 DXNew= 8.4853D-01 7.7498D-02
 Trust test= 1.12D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.92004
           R2          -0.27331   0.92432
           A1           0.02188   0.02137   0.36688
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.36360   0.65214   1.19550
 RFO step:  Lambda=-4.42266129D-06 EMin= 3.63600676D-01
 Quartic linear search produced a step of  0.09267.
 Iteration  1 RMS(Cart)=  0.00322673 RMS(Int)=  0.00000262
 Iteration  2 RMS(Cart)=  0.00000225 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.88D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76399   0.00123   0.00167   0.00017   0.00184   2.76583
    R2        2.76405   0.00119   0.00165   0.00015   0.00180   2.76586
    A1        2.07571   0.00118  -0.00047   0.00344   0.00297   2.07868
         Item               Value     Threshold  Converged?
 Maximum Force            0.001231     0.000450     NO 
 RMS     Force            0.001201     0.000300     NO 
 Maximum Displacement     0.003660     0.001800     NO 
 RMS     Displacement     0.003228     0.001200     NO 
 Predicted change in Energy=-3.909438D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786605    1.762371    0.000000
      2          8           0       -1.524520    1.021217    0.000000
      3          8           0       -4.048008    1.020030    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463615   0.000000
     3  O    1.463628   2.523488   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.370874    0.000000
      2          8           0        1.261744   -0.370861    0.000000
      3          8           0       -1.261744   -0.370886    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4438423      9.9234512      8.4616902
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9784988059 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000007 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       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")
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651738.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -548.587487644     A.U. after    8 cycles
            NFock=  8  Conv=0.22D-08     -V/T= 2.0049
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000012879    0.000005625    0.000000000
      2        8           0.000007822   -0.000006597    0.000000000
      3        8           0.000005057    0.000000972    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012879 RMS     0.000006044

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000010085 RMS     0.000007026
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -3.95D-06 DEPred=-3.91D-06 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 3.93D-03 DXNew= 8.4853D-01 1.1796D-02
 Trust test= 1.01D+00 RLast= 3.93D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.90800
           R2          -0.28277   0.91733
           A1           0.02006   0.02158   0.37276
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.36944   0.63319   1.19547
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.69435270D-01
 Quartic linear search produced a step of -0.00055.
 Iteration  1 RMS(Cart)=  0.00001017 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76583   0.00001   0.00000   0.00001   0.00001   2.76584
    R2        2.76586   0.00000   0.00000   0.00000   0.00000   2.76585
    A1        2.07868   0.00000   0.00000  -0.00001  -0.00001   2.07867
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.000012     0.001800     YES
 RMS     Displacement     0.000010     0.001200     YES
 Predicted change in Energy=-9.067639D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4636         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4636         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              119.0996         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786605    1.762371    0.000000
      2          8           0       -1.524520    1.021217    0.000000
      3          8           0       -4.048008    1.020030    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463615   0.000000
     3  O    1.463628   2.523488   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.370874    0.000000
      2          8           0        1.261744   -0.370861    0.000000
      3          8           0       -1.261744   -0.370886    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4438423      9.9234512      8.4616902

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       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')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -89.08313 -19.21144 -19.21144  -8.12306  -6.08685
 Alpha  occ. eigenvalues --   -6.08671  -6.08152  -1.13822  -1.04701  -0.64398
 Alpha  occ. eigenvalues --   -0.49078  -0.48960  -0.48738  -0.36621  -0.35415
 Alpha  occ. eigenvalues --   -0.33017
 Alpha virt. eigenvalues --   -0.13293   0.04743   0.06799   0.23847   0.28661
 Alpha virt. eigenvalues --    0.32726   0.39488   0.65021   0.65445   0.65456
 Alpha virt. eigenvalues --    0.76731   0.78948   0.92174   0.94275   0.99021
 Alpha virt. eigenvalues --    0.99171   1.02726   1.13859   1.24188   1.29483
 Alpha virt. eigenvalues --    1.74005   1.74807   1.75591   1.77052   1.85656
 Alpha virt. eigenvalues --    1.96846   2.02311   2.18645   2.63513   2.76106
 Alpha virt. eigenvalues --    3.55811   3.58256   3.89245
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.666446   0.257465   0.257461
     2  O    0.257465   8.188971  -0.037126
     3  O    0.257461  -0.037126   8.188983
 Mulliken charges:
               1
     1  S    0.818628
     2  O   -0.409310
     3  O   -0.409318
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.818628
     2  O   -0.409310
     3  O   -0.409318
 Electronic spatial extent (au):  <R**2>=            158.5410
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              1.7776    Z=              0.0000  Tot=              1.7776
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7716   YY=            -22.3875   ZZ=            -20.5956
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5200   YY=              0.8641   ZZ=              2.6560
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0001  YYY=             -0.5661  ZZZ=              0.0000  XYY=              0.0001
  XXY=              1.5388  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.1191
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -129.6103 YYYY=            -39.4566 ZZZZ=            -18.0045 XXXY=             -0.0006
 XXXZ=              0.0000 YYYX=             -0.0005 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1357 XXZZ=            -23.1409 YYZZ=             -9.3874
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0002
 N-N= 1.059784988059D+02 E-N=-1.511906613701D+03  KE= 5.459054269101D+02
 Symmetry A'   KE= 5.022849207245D+02
 Symmetry A"   KE= 4.362050618561D+01
 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d)|O2S1|ST3515|24-Jan
 -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult
 rafine||Title Card Required||0,1|S,-2.7866053287,1.7623709446,0.|O,-1.
 524519956,1.0212167376,0.|O,-4.0480077854,1.0200299779,0.||Version=EM6
 4W-G09RevD.01|State=1-A'|HF=-548.5874876|RMSD=2.178e-009|RMSF=6.044e-0
 06|Dipole=-0.0003067,0.6993474,0.|Quadrupole=-2.617045,0.6424046,1.974
 6404,-0.0015345,0.,0.|PG=CS [SG(O2S1)]||@


 THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN
 INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT
 ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED
 ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED,
 MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST.
   --  CLEMENS WINKLER, BER. 33, 1697(1900)
 Job cpu time:       0 days  0 hours  0 minutes 21.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Wed Jan 24 13:13:52 2018.
 Link1:  Proceeding to internal job step number  2.
 --------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
 --------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk"
 -------------------
 Title Card Required
 -------------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 S,0,-2.7866053287,1.7623709446,0.
 O,0,-1.524519956,1.0212167376,0.
 O,0,-4.0480077854,1.0200299779,0.
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4636         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.4636         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              119.0996         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.786605    1.762371    0.000000
      2          8           0       -1.524520    1.021217    0.000000
      3          8           0       -4.048008    1.020030    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463615   0.000000
     3  O    1.463628   2.523488   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.370874    0.000000
      2          8           0        1.261744   -0.370861    0.000000
      3          8           0       -1.261744   -0.370886    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4438423      9.9234512      8.4616902
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9784988059 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       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')
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651738.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -548.587487644     A.U. after    1 cycles
            NFock=  1  Conv=0.37D-09     -V/T= 2.0049
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    16 NBE=    16 NFC=     0 NFV=     0
 NROrb=     49 NOA=    16 NOB=    16 NVA=    33 NVB=    33
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1623486.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
      9 vectors produced by pass  0 Test12= 4.40D-15 8.33D-09 XBig12= 5.91D+01 6.43D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 4.40D-15 8.33D-09 XBig12= 2.30D+01 2.02D+00.
      9 vectors produced by pass  2 Test12= 4.40D-15 8.33D-09 XBig12= 5.41D-01 3.28D-01.
      9 vectors produced by pass  3 Test12= 4.40D-15 8.33D-09 XBig12= 2.09D-02 7.82D-02.
      9 vectors produced by pass  4 Test12= 4.40D-15 8.33D-09 XBig12= 1.42D-04 6.01D-03.
      9 vectors produced by pass  5 Test12= 4.40D-15 8.33D-09 XBig12= 3.96D-07 2.03D-04.
      5 vectors produced by pass  6 Test12= 4.40D-15 8.33D-09 XBig12= 4.66D-10 6.66D-06.
      2 vectors produced by pass  7 Test12= 4.40D-15 8.33D-09 XBig12= 3.43D-13 2.52D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-16
 Solved reduced A of dimension    61 with     9 vectors.
 Isotropic polarizability for W=    0.000000       19.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       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')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -89.08313 -19.21144 -19.21144  -8.12306  -6.08685
 Alpha  occ. eigenvalues --   -6.08671  -6.08152  -1.13822  -1.04701  -0.64398
 Alpha  occ. eigenvalues --   -0.49078  -0.48960  -0.48738  -0.36621  -0.35415
 Alpha  occ. eigenvalues --   -0.33017
 Alpha virt. eigenvalues --   -0.13293   0.04743   0.06799   0.23847   0.28661
 Alpha virt. eigenvalues --    0.32726   0.39488   0.65021   0.65445   0.65456
 Alpha virt. eigenvalues --    0.76731   0.78948   0.92174   0.94275   0.99021
 Alpha virt. eigenvalues --    0.99171   1.02726   1.13859   1.24188   1.29483
 Alpha virt. eigenvalues --    1.74005   1.74807   1.75591   1.77052   1.85656
 Alpha virt. eigenvalues --    1.96846   2.02311   2.18645   2.63513   2.76106
 Alpha virt. eigenvalues --    3.55811   3.58256   3.89245
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.666446   0.257465   0.257461
     2  O    0.257465   8.188971  -0.037126
     3  O    0.257461  -0.037126   8.188983
 Mulliken charges:
               1
     1  S    0.818628
     2  O   -0.409310
     3  O   -0.409318
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.818628
     2  O   -0.409310
     3  O   -0.409318
 APT charges:
               1
     1  S    1.032607
     2  O   -0.516304
     3  O   -0.516303
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  S    1.032607
     2  O   -0.516304
     3  O   -0.516303
 Electronic spatial extent (au):  <R**2>=            158.5410
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              1.7776    Z=              0.0000  Tot=              1.7776
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7716   YY=            -22.3875   ZZ=            -20.5956
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5200   YY=              0.8641   ZZ=              2.6560
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0001  YYY=             -0.5661  ZZZ=              0.0000  XYY=              0.0001
  XXY=              1.5388  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.1191
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -129.6103 YYYY=            -39.4566 ZZZZ=            -18.0045 XXXY=             -0.0006
 XXXZ=              0.0000 YYYX=             -0.0005 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1357 XXZZ=            -23.1409 YYZZ=             -9.3874
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0002
 N-N= 1.059784988059D+02 E-N=-1.511906613776D+03  KE= 5.459054269507D+02
 Symmetry A'   KE= 5.022849207535D+02
 Symmetry A"   KE= 4.362050619717D+01
  Exact polarizability:  29.116   0.000  15.923   0.000   0.000  13.098
 Approx polarizability:  73.213   0.001  24.594   0.000   0.000  19.615
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.7421   -4.6355   -0.0021    0.0033    0.0036    3.2899
 Low frequencies ---  502.7425 1140.9888 1338.1713
 Diagonal vibrational polarizability:
        2.4820522       4.1910798       0.0000000
 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 --    502.7425              1140.9888              1338.1713
 Red. masses --     18.5545                18.0119                20.3269
 Frc consts  --      2.7631                13.8157                21.4459
 IR Inten    --     33.9953                27.6458               165.1586
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.00   0.40   0.00     0.00   0.36   0.00     0.52   0.00   0.00
     2   8    -0.51  -0.40   0.00     0.56  -0.36   0.00    -0.52   0.31   0.00
     3   8     0.51  -0.40   0.00    -0.56  -0.36   0.00    -0.52  -0.31   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 16 and mass  31.97207
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    63.96190 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --    31.41749 181.86628 213.28377
           X            1.00000  -0.00001   0.00000
           Y            0.00001   1.00000   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      2.75687     0.47625     0.40610
 Rotational constants (GHZ):          57.44384     9.92345     8.46169
 Zero-point vibrational energy      17835.7 (Joules/Mol)
                                    4.26284 (Kcal/Mol)
 Warning -- explicit consideration of   1 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    723.33  1641.63  1925.33
          (Kelvin)
 
 Zero-point correction=                           0.006793 (Hartree/Particle)
 Thermal correction to Energy=                    0.009879
 Thermal correction to Enthalpy=                  0.010823
 Thermal correction to Gibbs Free Energy=        -0.018084
 Sum of electronic and zero-point Energies=           -548.580694
 Sum of electronic and thermal Energies=              -548.577609
 Sum of electronic and thermal Enthalpies=            -548.576665
 Sum of electronic and thermal Free Energies=         -548.605572
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    6.199              7.583             60.840
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             38.386
 Rotational               0.889              2.981             21.727
 Vibrational              4.422              1.621              0.727
 Vibration     1          0.858              1.244              0.651
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.208008D+09          8.318079         19.153085
 Total V=0       0.277180D+12         11.442762         26.347932
 Vib (Bot)       0.827856D-03         -3.082045         -7.096671
 Vib (Bot)    1  0.326117D+00         -0.486627         -1.120501
 Vib (V=0)       0.110316D+01          0.042637          0.098176
 Vib (V=0)    1  0.109695D+01          0.040188          0.092536
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.201065D+08          7.303337         16.816555
 Rotational      0.124965D+05          4.096787          9.433201
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000012881    0.000005619    0.000000000
      2        8           0.000007820   -0.000006595    0.000000000
      3        8           0.000005061    0.000000975    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012881 RMS     0.000006043
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000010083 RMS     0.000007025
 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        A1
           R1           0.62358
           R2           0.00188   0.62352
           A1           0.02191   0.02191   0.37009
 ITU=  0
     Eigenvalues ---    0.36638   0.62167   0.62914
 Angle between quadratic step and forces=  13.43 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00001155 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.97D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76583   0.00001   0.00000   0.00002   0.00002   2.76585
    R2        2.76586   0.00000   0.00000  -0.00001  -0.00001   2.76585
    A1        2.07868   0.00000   0.00000  -0.00001  -0.00001   2.07867
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.000012     0.001800     YES
 RMS     Displacement     0.000012     0.001200     YES
 Predicted change in Energy=-1.340121D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4636         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4636         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              119.0996         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d)|O2S1|ST3515|24-Jan
 -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(
 d) Freq||Title Card Required||0,1|S,-2.7866053287,1.7623709446,0.|O,-1
 .524519956,1.0212167376,0.|O,-4.0480077854,1.0200299779,0.||Version=EM
 64W-G09RevD.01|State=1-A'|HF=-548.5874876|RMSD=3.747e-010|RMSF=6.043e-
 006|ZeroPoint=0.0067933|Thermal=0.0098787|Dipole=-0.0003067,0.6993474,
 0.|DipoleDeriv=1.5933518,0.0002755,0.,0.0002642,1.0055186,0.,0.,0.,0.4
 989515,-0.7968325,0.00018,0.,0.3215588,-0.5026065,0.,0.,0.,-0.2494726,
 -0.7965193,-0.0004555,0.,-0.321823,-0.5029122,0.,0.,0.,-0.249479|Polar
 =29.1155415,0.0063074,15.9234046,0.,0.,13.0981205|PG=CS [SG(O2S1)]|NIm
 ag=0||0.92400273,0.00020338,0.43739395,0.,0.,-0.00002641,-0.46225127,0
 .22316822,0.,0.48299717,0.27149054,-0.21847031,0.,-0.24730587,0.188954
 89,0.,0.,0.00001592,0.,0.,-0.00001637,-0.46175146,-0.22337160,0.,-0.02
 074590,-0.02418467,0.,0.48249736,-0.27169392,-0.21892364,0.,0.02413765
 ,0.02951542,0.,0.24755627,0.18940822,0.,0.,0.00001049,0.,0.,0.00000045
 ,0.,0.,-0.00001094||0.00001288,-0.00000562,0.,-0.00000782,0.00000659,0
 .,-0.00000506,-0.00000098,0.|||@


 THE RARE EARTHS PERPLEX US IN OUR RESEARCHES,
 BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR
 VERY DREAMS.  THEY STRETCH LIKE AN UNKNOWN BEFORE US,
 MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS
 AND POSSIBILITIES.  -- SIR WILLIAM CROOKE, 1832-1919
 Job cpu time:       0 days  0 hours  0 minutes 11.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Wed Jan 24 13:14:03 2018.