View source for Log. File1Al2Br2Cl4

 Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72814/Gau-2100.inp -scrdir=/home/scan-user-1/run/72814/
 Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID=      2101.
  
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 Cite this work as:
 Gaussian 09, Revision C.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, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevC.01 23-Sep-2011
                25-Feb-2013 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.3909107.cx1b/rwf
 -----------------------------------
 # opt b3lyp/3-21g geom=connectivity
 -----------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----------------------------
 Al2Br2Cl4 Optimization 3-21G
 ----------------------------
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 Al                   -0.81972   0.67433  -0.00027 
 Al                    0.72357  -0.86885   0. 
 Cl                   -1.7344    1.58901   1.82848 
 Cl                   -1.73319   1.58747  -1.83039 
 Cl                    1.63747  -1.7831    1.82935 
 Cl                    1.63755  -1.78263  -1.82955 
 Br                   -0.81967  -0.86885   0. 
 Br                    0.72351   0.67434   0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,3)                  2.24           estimate D2E/DX2                !
 ! R2    R(1,4)                  2.24           estimate D2E/DX2                !
 ! R3    R(1,7)                  1.5432         estimate D2E/DX2                !
 ! R4    R(1,8)                  1.5432         estimate D2E/DX2                !
 ! R5    R(2,5)                  2.24           estimate D2E/DX2                !
 ! R6    R(2,6)                  2.24           estimate D2E/DX2                !
 ! R7    R(2,7)                  1.5432         estimate D2E/DX2                !
 ! R8    R(2,8)                  1.5432         estimate D2E/DX2                !
 ! A1    A(3,1,4)              109.5139         estimate D2E/DX2                !
 ! A2    A(3,1,7)              114.0921         estimate D2E/DX2                !
 ! A3    A(3,1,8)              114.0918         estimate D2E/DX2                !
 ! A4    A(4,1,7)              114.067          estimate D2E/DX2                !
 ! A5    A(4,1,8)              114.0758         estimate D2E/DX2                !
 ! A6    A(7,1,8)               89.9985         estimate D2E/DX2                !
 ! A7    A(5,2,6)              109.5156         estimate D2E/DX2                !
 ! A8    A(5,2,7)              114.0787         estimate D2E/DX2                !
 ! A9    A(5,2,8)              114.0896         estimate D2E/DX2                !
 ! A10   A(6,2,7)              114.0807         estimate D2E/DX2                !
 ! A11   A(6,2,8)              114.0763         estimate D2E/DX2                !
 ! A12   A(7,2,8)               89.9977         estimate D2E/DX2                !
 ! A13   A(1,7,2)               90.0016         estimate D2E/DX2                !
 ! A14   A(1,8,2)               90.0022         estimate D2E/DX2                !
 ! D1    D(3,1,7,2)           -116.5703         estimate D2E/DX2                !
 ! D2    D(4,1,7,2)            116.5268         estimate D2E/DX2                !
 ! D3    D(8,1,7,2)             -0.01           estimate D2E/DX2                !
 ! D4    D(3,1,8,2)            116.5706         estimate D2E/DX2                !
 ! D5    D(4,1,8,2)           -116.5189         estimate D2E/DX2                !
 ! D6    D(7,1,8,2)              0.01           estimate D2E/DX2                !
 ! D7    D(5,2,7,1)            116.5645         estimate D2E/DX2                !
 ! D8    D(6,2,7,1)           -116.53           estimate D2E/DX2                !
 ! D9    D(8,2,7,1)              0.01           estimate D2E/DX2                !
 ! D10   D(5,2,8,1)           -116.5547         estimate D2E/DX2                !
 ! D11   D(6,2,8,1)            116.5339         estimate D2E/DX2                !
 ! D12   D(7,2,8,1)             -0.01           estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     44 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -0.819715    0.674335   -0.000270
      2         13           0        0.723575   -0.868852    0.000000
      3         17           0       -1.734403    1.589008    1.828478
      4         17           0       -1.733194    1.587470   -1.830390
      5         17           0        1.637474   -1.783105    1.829352
      6         17           0        1.637545   -1.782631   -1.829554
      7         35           0       -0.819672   -0.868852    0.000000
      8         35           0        0.723514    0.674338    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   2.182469   0.000000
     3  Cl   2.240000   3.927603   0.000000
     4  Cl   2.240000   3.926775   3.658868   0.000000
     5  Cl   3.927379   2.240000   4.768721   6.009650   0.000000
     6  Cl   3.926969   2.240000   6.009924   4.766495   3.658906
     7  Br   1.543187   1.543247   3.197052   3.196619   3.196867
     8  Br   1.543229   1.543190   3.197078   3.196804   3.197011
                    6          7          8
     6  Cl   0.000000
     7  Br   3.196901   0.000000
     8  Br   3.196782   2.182397   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.091226   -0.000095    0.000044
      2         13           0        1.091243   -0.000116    0.000036
      3         17           0       -2.384571   -1.828990    0.000143
      4         17           0       -2.383046    1.829878   -0.000210
      5         17           0        2.384150   -1.829321   -0.000202
      6         17           0        2.383449    1.829585    0.000063
      7         35           0       -0.000038   -0.000276   -1.091164
      8         35           0        0.000040   -0.000205    1.091234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7702981      0.4826729      0.3807722
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      2276.6118581840 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 The electronic state of the initial guess is 1-A.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149617.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7436.00417151     A.U. after   13 cycles
             Convg  =    0.1227D-08             -V/T =  1.9972

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

            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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -479.68793-479.68766-100.83730-100.83718-100.83715
 Alpha  occ. eigenvalues -- -100.83705 -62.27959 -62.27949 -55.87713 -55.87638
 Alpha  occ. eigenvalues --  -55.87569 -55.87535 -55.87457 -55.87397 -55.85545
 Alpha  occ. eigenvalues --  -55.85523  -9.40374  -9.40324  -9.40316  -9.40277
 Alpha  occ. eigenvalues --   -8.84833  -8.84829  -7.17254  -7.17248  -7.17245
 Alpha  occ. eigenvalues --   -7.17239  -7.16610  -7.16599  -7.16592  -7.16581
 Alpha  occ. eigenvalues --   -7.16565  -7.16564  -7.16541  -7.16534  -6.63909
 Alpha  occ. eigenvalues --   -6.63903  -6.63745  -6.63708  -6.61620  -6.61616
 Alpha  occ. eigenvalues --   -4.43121  -4.43001  -2.98736  -2.97858  -2.97846
 Alpha  occ. eigenvalues --   -2.97597  -2.94746  -2.94645  -2.74165  -2.73505
 Alpha  occ. eigenvalues --   -2.73438  -2.73394  -2.71973  -2.71936  -2.71771
 Alpha  occ. eigenvalues --   -2.71683  -2.71660  -2.71567  -1.29848  -1.03109
 Alpha  occ. eigenvalues --   -0.85350  -0.84011  -0.83943  -0.83272  -0.69650
 Alpha  occ. eigenvalues --   -0.67334  -0.62108  -0.61287  -0.50564  -0.44510
 Alpha  occ. eigenvalues --   -0.41868  -0.41627  -0.40717  -0.37250  -0.36357
 Alpha  occ. eigenvalues --   -0.35896  -0.35308  -0.34700  -0.34531  -0.33979
 Alpha  occ. eigenvalues --   -0.33723  -0.33573
 Alpha virt. eigenvalues --   -0.04977  -0.02965  -0.00631   0.00342   0.00446
 Alpha virt. eigenvalues --    0.06049   0.07217   0.08672   0.10018   0.11012
 Alpha virt. eigenvalues --    0.12429   0.15732   0.16762   0.21983   0.23830
 Alpha virt. eigenvalues --    0.37796   0.39522   0.43485   0.51760   0.54085
 Alpha virt. eigenvalues --    0.54546   0.56206   0.56525   0.58762   0.60520
 Alpha virt. eigenvalues --    0.62781   0.64975   0.65348   0.66945   0.68085
 Alpha virt. eigenvalues --    0.71114   0.72832   0.77011   0.77918   0.78742
 Alpha virt. eigenvalues --    0.80232   0.83428   0.84942   0.88191   1.06014
 Alpha virt. eigenvalues --   24.84589  26.35934
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  Al  13.904440  -1.212406   0.338287   0.338225  -0.033642  -0.033667
     2  Al  -1.212406  13.904371  -0.033658  -0.033655   0.338261   0.338241
     3  Cl   0.338287  -0.033658  17.144572  -0.024222   0.000400  -0.000050
     4  Cl   0.338225  -0.033655  -0.024222  17.144721  -0.000050   0.000402
     5  Cl  -0.033642   0.338261   0.000400  -0.000050  17.144646  -0.024219
     6  Cl  -0.033667   0.338241  -0.000050   0.000402  -0.024219  17.144647
     7  Br  -0.139148  -0.139047  -0.066953  -0.067001  -0.066985  -0.066954
     8  Br  -0.139129  -0.139165  -0.066950  -0.066972  -0.066962  -0.066973
              7          8
     1  Al  -0.139148  -0.139129
     2  Al  -0.139047  -0.139165
     3  Cl  -0.066953  -0.066950
     4  Cl  -0.067001  -0.066972
     5  Cl  -0.066985  -0.066962
     6  Cl  -0.066954  -0.066973
     7  Br  35.782998  -0.842740
     8  Br  -0.842740  35.783068
 Mulliken atomic charges:
              1
     1  Al  -0.022960
     2  Al  -0.022943
     3  Cl  -0.291426
     4  Cl  -0.291448
     5  Cl  -0.291449
     6  Cl  -0.291426
     7  Br   0.605831
     8  Br   0.605822
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  Al  -0.022960
     2  Al  -0.022943
     3  Cl  -0.291426
     4  Cl  -0.291448
     5  Cl  -0.291449
     6  Cl  -0.291426
     7  Br   0.605831
     8  Br   0.605822
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=           2878.0538
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0001    Y=             -0.0033    Z=              0.0006  Tot=              0.0034
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -137.4934   YY=           -127.3179   ZZ=           -108.0534
   XY=              0.0019   XZ=              0.0004   YZ=              0.0002
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -13.2051   YY=             -3.0297   ZZ=             16.2348
   XY=              0.0019   XZ=              0.0004   YZ=              0.0002
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0009  YYY=             -0.0310  ZZZ=              0.0024  XYY=             -0.0001
  XXY=              0.0053  XXZ=              0.0021  XZZ=              0.0001  YZZ=             -0.0055
  YYZ=              0.0009  XYZ=             -0.0032
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2297.7902 YYYY=          -1237.4417 ZZZZ=           -375.2674 XXXY=              0.0007
 XXXZ=              0.0053 YYYX=              0.0206 YYYZ=              0.0032 ZZZX=              0.0030
 ZZZY=              0.0024 XXYY=           -636.0598 XXZZ=           -410.0917 YYZZ=           -263.6643
 XXYZ=              0.0023 YYXZ=              0.0020 ZZXY=              0.0009
 N-N= 2.276611858184D+03 E-N=-2.232658044230D+04  KE= 7.457108665357D+03
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -1.031751858    1.031864602   -0.000371988
      2       13           1.031687937   -1.031865345    0.000000470
      3       17           0.004408962   -0.004406588   -0.012206910
      4       17           0.004383202   -0.004371040    0.012197184
      5       17          -0.004389360    0.004400604   -0.012203447
      6       17          -0.004391096    0.004386762    0.012202266
      7       35          -1.257645668   -1.257900951    0.000188391
      8       35           1.257697880    1.257891956    0.000194035
 -------------------------------------------------------------------
 Cartesian Forces:  Max     1.257900951 RMS     0.664179200

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     1.140492839 RMS     0.394897374
 Search for a local minimum.
 Step number   1 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.11574   0.16372   0.17088   0.17088   0.17088
     Eigenvalues ---    0.17088   0.19031   0.19031   0.19032   0.19033
     Eigenvalues ---    0.19632   0.19968   0.20424   0.25000   1.06534
     Eigenvalues ---    1.12434   1.32981   1.33015
 RFO step:  Lambda=-1.74318678D+00 EMin= 1.15742810D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.396
 Iteration  1 RMS(Cart)=  0.04473291 RMS(Int)=  0.00052959
 Iteration  2 RMS(Cart)=  0.00076096 RMS(Int)=  0.00002311
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00002311
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.23299  -0.01357   0.00000  -0.00281  -0.00281   4.23018
    R2        4.23299  -0.01353   0.00000  -0.00280  -0.00280   4.23019
    R3        2.91620   1.14049   0.00000   0.14688   0.14688   3.06308
    R4        2.91628   1.14033   0.00000   0.14687   0.14687   3.06315
    R5        4.23299  -0.01355   0.00000  -0.00280  -0.00280   4.23018
    R6        4.23299  -0.01355   0.00000  -0.00280  -0.00280   4.23019
    R7        2.91631   1.14028   0.00000   0.14687   0.14687   3.06319
    R8        2.91621   1.14048   0.00000   0.14688   0.14688   3.06309
    A1        1.91138  -0.00006   0.00000  -0.00033  -0.00040   1.91098
    A2        1.99128  -0.03242   0.00000  -0.00637  -0.00639   1.98490
    A3        1.99128  -0.03243   0.00000  -0.00637  -0.00639   1.98489
    A4        1.99084  -0.03237   0.00000  -0.00636  -0.00638   1.98447
    A5        1.99100  -0.03238   0.00000  -0.00636  -0.00638   1.98462
    A6        1.57077   0.14509   0.00000   0.02894   0.02894   1.59971
    A7        1.91141  -0.00007   0.00000  -0.00033  -0.00040   1.91101
    A8        1.99105  -0.03241   0.00000  -0.00636  -0.00638   1.98467
    A9        1.99124  -0.03241   0.00000  -0.00636  -0.00638   1.98486
   A10        1.99108  -0.03240   0.00000  -0.00636  -0.00638   1.98470
   A11        1.99101  -0.03240   0.00000  -0.00636  -0.00638   1.98463
   A12        1.57076   0.14511   0.00000   0.02894   0.02895   1.59970
   A13        1.57082  -0.14510   0.00000  -0.02894  -0.02894   1.54188
   A14        1.57083  -0.14511   0.00000  -0.02894  -0.02895   1.54189
    D1       -2.03454  -0.02902   0.00000  -0.00592  -0.00590  -2.04043
    D2        2.03378   0.02903   0.00000   0.00592   0.00590   2.03967
    D3       -0.00017   0.00001   0.00000   0.00000   0.00000  -0.00017
    D4        2.03454   0.02903   0.00000   0.00592   0.00590   2.04044
    D5       -2.03364  -0.02906   0.00000  -0.00593  -0.00590  -2.03954
    D6        0.00017  -0.00001   0.00000   0.00000   0.00000   0.00017
    D7        2.03443   0.02902   0.00000   0.00592   0.00589   2.04033
    D8       -2.03383  -0.02905   0.00000  -0.00593  -0.00590  -2.03973
    D9        0.00017  -0.00001   0.00000   0.00000   0.00000   0.00017
   D10       -2.03426  -0.02905   0.00000  -0.00593  -0.00590  -2.04016
   D11        2.03390   0.02904   0.00000   0.00593   0.00590   2.03980
   D12       -0.00017   0.00001   0.00000   0.00000   0.00000  -0.00017
         Item               Value     Threshold  Converged?
 Maximum Force            1.140493     0.000450     NO 
 RMS     Force            0.394897     0.000300     NO 
 Maximum Displacement     0.095449     0.001800     NO 
 RMS     Displacement     0.044486     0.001200     NO 
 Predicted change in Energy=-6.321043D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -0.846765    0.701382   -0.000278
      2         13           0        0.750623   -0.895902    0.000005
      3         17           0       -1.761103    1.615706    1.827002
      4         17           0       -1.759895    1.614176   -1.828930
      5         17           0        1.664177   -1.809802    1.827890
      6         17           0        1.664247   -1.809334   -1.828080
      7         35           0       -0.870176   -0.919362    0.000004
      8         35           0        0.774016    0.724845    0.000004
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   2.258974   0.000000
     3  Cl   2.238516   3.994353   0.000000
     4  Cl   2.238519   3.993519   3.655932   0.000000
     5  Cl   3.994130   2.238517   4.844239   6.067967   0.000000
     6  Cl   3.993712   2.238518   6.068241   4.842021   3.655969
     7  Br   1.620913   1.620968   3.249345   3.248909   3.249153
     8  Br   1.620951   1.620915   3.249366   3.249095   3.249305
                    6          7          8
     6  Cl   0.000000
     7  Br   3.249190   0.000000
     8  Br   3.249072   2.325249   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.129479   -0.000096    0.000044
      2         13           0        1.129496   -0.000110    0.000035
      3         17           0       -2.422321   -1.827529    0.000146
      4         17           0       -2.420819    1.828403   -0.000211
      5         17           0        2.421918   -1.827842   -0.000193
      6         17           0        2.421203    1.828128    0.000057
      7         35           0       -0.000036   -0.000284   -1.162590
      8         35           0        0.000039   -0.000203    1.162658
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7423966      0.4584284      0.3725714
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      2211.0959246652 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149617.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7436.60414129     A.U. after   13 cycles
             Convg  =    0.8656D-09             -V/T =  1.9976
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.777771464    0.777845243   -0.000284325
      2       13           0.777721415   -0.777850249    0.000001481
      3       17           0.004470032   -0.004467874   -0.011474430
      4       17           0.004446598   -0.004435651    0.011467312
      5       17          -0.004452295    0.004462578   -0.011472121
      6       17          -0.004453531    0.004449774    0.011471236
      7       35          -0.944583820   -0.944767719    0.000142501
      8       35           0.944623065    0.944763898    0.000148346
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.944767719 RMS     0.499594616

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.858036822 RMS     0.296572416
 Search for a local minimum.
 Step number   2 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -6.00D-01 DEPred=-6.32D-01 R= 9.49D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0139D-01
 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.05885510 RMS(Int)=  0.03179322
 Iteration  2 RMS(Cart)=  0.03023618 RMS(Int)=  0.00014262
 Iteration  3 RMS(Cart)=  0.00005830 RMS(Int)=  0.00013780
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013780
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.23018  -0.01302  -0.00561   0.00000  -0.00561   4.22457
    R2        4.23019  -0.01299  -0.00560   0.00000  -0.00560   4.22459
    R3        3.06308   0.85804   0.29376   0.00000   0.29376   3.35684
    R4        3.06315   0.85792   0.29375   0.00000   0.29375   3.35690
    R5        4.23018  -0.01301  -0.00561   0.00000  -0.00561   4.22458
    R6        4.23019  -0.01300  -0.00560   0.00000  -0.00560   4.22458
    R7        3.06319   0.85789   0.29374   0.00000   0.29374   3.35693
    R8        3.06309   0.85803   0.29376   0.00000   0.29376   3.35685
    A1        1.91098  -0.00044  -0.00080   0.00000  -0.00121   1.90977
    A2        1.98490  -0.02205  -0.01277   0.00000  -0.01288   1.97202
    A3        1.98489  -0.02206  -0.01277   0.00000  -0.01288   1.97201
    A4        1.98447  -0.02201  -0.01275   0.00000  -0.01286   1.97161
    A5        1.98462  -0.02202  -0.01276   0.00000  -0.01287   1.97176
    A6        1.59971   0.09806   0.05789   0.00000   0.05790   1.65761
    A7        1.91101  -0.00044  -0.00080   0.00000  -0.00121   1.90980
    A8        1.98467  -0.02204  -0.01276   0.00000  -0.01287   1.97179
    A9        1.98486  -0.02205  -0.01277   0.00000  -0.01288   1.97198
   A10        1.98470  -0.02204  -0.01276   0.00000  -0.01287   1.97183
   A11        1.98463  -0.02203  -0.01276   0.00000  -0.01287   1.97176
   A12        1.59970   0.09808   0.05789   0.00000   0.05790   1.65760
   A13        1.54188  -0.09807  -0.05789   0.00000  -0.05790   1.48398
   A14        1.54189  -0.09808  -0.05789   0.00000  -0.05790   1.48399
    D1       -2.04043  -0.01939  -0.01179   0.00000  -0.01163  -2.05206
    D2        2.03967   0.01940   0.01179   0.00000   0.01163   2.05130
    D3       -0.00017   0.00000   0.00000   0.00000   0.00000  -0.00017
    D4        2.04044   0.01939   0.01179   0.00000   0.01163   2.05207
    D5       -2.03954  -0.01942  -0.01181   0.00000  -0.01164  -2.05118
    D6        0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
    D7        2.04033   0.01939   0.01179   0.00000   0.01163   2.05195
    D8       -2.03973  -0.01941  -0.01180   0.00000  -0.01164  -2.05137
    D9        0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D10       -2.04016  -0.01941  -0.01180   0.00000  -0.01164  -2.05180
   D11        2.03980   0.01940   0.01180   0.00000   0.01163   2.05143
   D12       -0.00017   0.00000   0.00000   0.00000   0.00000  -0.00017
         Item               Value     Threshold  Converged?
 Maximum Force            0.858037     0.000450     NO 
 RMS     Force            0.296572     0.000300     NO 
 Maximum Displacement     0.196162     0.001800     NO 
 RMS     Displacement     0.087544     0.001200     NO 
 Predicted change in Energy=-6.904825D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -0.896915    0.751527   -0.000293
      2         13           0        0.800769   -0.946050    0.000014
      3         17           0       -1.810818    1.665416    1.823785
      4         17           0       -1.809611    1.663902   -1.825744
      5         17           0        1.713898   -1.859510    1.824698
      6         17           0        1.713963   -1.859055   -1.824868
      7         35           0       -0.973968   -1.023166    0.000011
      8         35           0        0.877806    0.828645    0.000013
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   2.400812   0.000000
     3  Cl   2.235547   4.119014   0.000000
     4  Cl   2.235557   4.118170   3.649529   0.000000
     5  Cl   4.118793   2.235551   4.984850   6.176996   0.000000
     6  Cl   4.118361   2.235553   6.177268   4.982650   3.649565
     7  Br   1.776365   1.776411   3.354838   3.354402   3.354636
     8  Br   1.776396   1.776366   3.354851   3.354587   3.354803
                    6          7          8
     6  Cl   0.000000
     7  Br   3.354678   0.000000
     8  Br   3.354561   2.618830   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.200398   -0.000097    0.000043
      2         13           0        1.200414   -0.000100    0.000032
      3         17           0       -2.492611   -1.824338    0.000157
      4         17           0       -2.491149    1.825191   -0.000217
      5         17           0        2.492239   -1.824621   -0.000170
      6         17           0        2.491501    1.824945    0.000041
      7         35           0       -0.000032   -0.000305   -1.309383
      8         35           0        0.000036   -0.000194    1.309447
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6863032      0.4152904      0.3579008
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      2095.3397189418 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7437.38729092     A.U. after   12 cycles
             Convg  =    0.2153D-08             -V/T =  1.9983
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.444158475    0.444184716   -0.000170332
      2       13           0.444127323   -0.444193490    0.000000290
      3       17           0.004861101   -0.004859295   -0.009980743
      4       17           0.004842038   -0.004832936    0.009979323
      5       17          -0.004846611    0.004855414   -0.009980777
      6       17          -0.004847194    0.004844212    0.009980937
      7       35          -0.523396630   -0.523489157    0.000083273
      8       35           0.523418449    0.523490535    0.000088028
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.523490535 RMS     0.280305967

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.480471329 RMS     0.165318712
 Search for a local minimum.
 Step number   3 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   1.200 exceeds DXMaxT=   0.505 scaled by   0.841
 Quartic linear search produced a step of  1.68170.
 Iteration  1 RMS(Cart)=  0.06272670 RMS(Int)=  0.09980336
 Iteration  2 RMS(Cart)=  0.06402761 RMS(Int)=  0.03117874
 Iteration  3 RMS(Cart)=  0.02961584 RMS(Int)=  0.00040965
 Iteration  4 RMS(Cart)=  0.00000498 RMS(Int)=  0.00040964
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00040964
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.22457  -0.01212  -0.00944   0.00000  -0.00944   4.21514
    R2        4.22459  -0.01210  -0.00941   0.00000  -0.00941   4.21518
    R3        3.35684   0.48047   0.49402   0.00000   0.49402   3.85086
    R4        3.35690   0.48042   0.49400   0.00000   0.49400   3.85090
    R5        4.22458  -0.01211  -0.00943   0.00000  -0.00943   4.21515
    R6        4.22458  -0.01211  -0.00942   0.00000  -0.00942   4.21516
    R7        3.35693   0.48040   0.49399   0.00000   0.49399   3.85092
    R8        3.35685   0.48047   0.49402   0.00000   0.49402   3.85086
    A1        1.90977   0.00046  -0.00203   0.00000  -0.00326   1.90652
    A2        1.97202  -0.00795  -0.02166   0.00000  -0.02200   1.95001
    A3        1.97201  -0.00795  -0.02167   0.00000  -0.02201   1.95000
    A4        1.97161  -0.00792  -0.02163   0.00000  -0.02197   1.94964
    A5        1.97176  -0.00793  -0.02164   0.00000  -0.02198   1.94978
    A6        1.65761   0.03373   0.09737   0.00000   0.09737   1.75498
    A7        1.90980   0.00046  -0.00203   0.00000  -0.00326   1.90654
    A8        1.97179  -0.00794  -0.02165   0.00000  -0.02199   1.94980
    A9        1.97198  -0.00795  -0.02165   0.00000  -0.02200   1.94998
   A10        1.97183  -0.00794  -0.02165   0.00000  -0.02199   1.94984
   A11        1.97176  -0.00793  -0.02164   0.00000  -0.02199   1.94977
   A12        1.65760   0.03374   0.09737   0.00000   0.09737   1.75498
   A13        1.48398  -0.03374  -0.09737   0.00000  -0.09737   1.38661
   A14        1.48399  -0.03374  -0.09737   0.00000  -0.09737   1.38662
    D1       -2.05206  -0.00613  -0.01956   0.00000  -0.01909  -2.07115
    D2        2.05130   0.00614   0.01956   0.00000   0.01909   2.07040
    D3       -0.00017   0.00000   0.00000   0.00000   0.00000  -0.00017
    D4        2.05207   0.00613   0.01956   0.00000   0.01909   2.07116
    D5       -2.05118  -0.00616  -0.01958   0.00000  -0.01911  -2.07029
    D6        0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
    D7        2.05195   0.00613   0.01955   0.00000   0.01908   2.07104
    D8       -2.05137  -0.00615  -0.01957   0.00000  -0.01910  -2.07047
    D9        0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D10       -2.05180  -0.00615  -0.01957   0.00000  -0.01910  -2.07091
   D11        2.05143   0.00614   0.01957   0.00000   0.01909   2.07053
   D12       -0.00017   0.00000   0.00000   0.00000   0.00000  -0.00017
         Item               Value     Threshold  Converged?
 Maximum Force            0.480471     0.000450     NO 
 RMS     Force            0.165319     0.000300     NO 
 Maximum Displacement     0.344685     0.001800     NO 
 RMS     Displacement     0.143334     0.001200     NO 
 Predicted change in Energy=-3.131219D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -0.968988    0.823593   -0.000315
      2         13           0        0.872834   -1.018120    0.000028
      3         17           0       -1.882939    1.737530    1.817592
      4         17           0       -1.881738    1.736046   -1.819596
      5         17           0        1.786031   -1.931623    1.818542
      6         17           0        1.786089   -1.931187   -1.818681
      7         35           0       -1.156347   -1.205565    0.000021
      8         35           0        1.060180    1.011037    0.000026
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   2.604653   0.000000
     3  Cl   2.230554   4.300167   0.000000
     4  Cl   2.230575   4.299317   3.637188   0.000000
     5  Cl   4.299952   2.230562   5.188837   6.335643   0.000000
     6  Cl   4.299502   2.230566   6.335908   5.186670   3.637222
     7  Br   2.037790   2.037820   3.534588   3.534158   3.534369
     8  Br   2.037807   2.037788   3.534584   3.534338   3.534559
                    6          7          8
     6  Cl   0.000000
     7  Br   3.534421   0.000000
     8  Br   3.534307   3.134696   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.302320   -0.000097    0.000039
      2         13           0        1.302333   -0.000086    0.000028
      3         17           0       -2.594585   -1.818179    0.000221
      4         17           0       -2.593180    1.819009   -0.000275
      5         17           0        2.594253   -1.818424   -0.000085
      6         17           0        2.593491    1.818798   -0.000031
      7         35           0       -0.000024   -0.000383   -1.567319
      8         35           0        0.000029   -0.000134    1.567377
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5943185      0.3558075      0.3379906
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1936.2657625574 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7437.98551630     A.U. after   13 cycles
             Convg  =    0.4017D-08             -V/T =  1.9989
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.174474772    0.174471623   -0.000077494
      2       13           0.174459336   -0.174480103   -0.000002085
      3       17           0.006232405   -0.006231078   -0.007871800
      4       17           0.006220260   -0.006213139    0.007879780
      5       17          -0.006222260    0.006229446   -0.007875554
      6       17          -0.006222852    0.006220542    0.007877735
      7       35          -0.175612058   -0.175638348    0.000032977
      8       35           0.175619941    0.175641058    0.000036441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.175641058 RMS     0.101180487

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.168744513 RMS     0.058280909
 Search for a local minimum.
 Step number   4 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   2.018 exceeds DXMaxT=   0.505 scaled by   0.500
 Quartic linear search produced a step of  0.99994.
 Iteration  1 RMS(Cart)=  0.06636548 RMS(Int)=  0.09985341
 Iteration  2 RMS(Cart)=  0.06216509 RMS(Int)=  0.03123335
 Iteration  3 RMS(Cart)=  0.02888634 RMS(Int)=  0.00050734
 Iteration  4 RMS(Cart)=  0.00000421 RMS(Int)=  0.00050734
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050734
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.21514  -0.01152  -0.00943   0.00000  -0.00943   4.20570
    R2        4.21518  -0.01151  -0.00941   0.00000  -0.00941   4.20576
    R3        3.85086   0.16874   0.49399   0.00000   0.49399   4.34485
    R4        3.85090   0.16873   0.49396   0.00000   0.49396   4.34486
    R5        4.21515  -0.01152  -0.00943   0.00000  -0.00943   4.20573
    R6        4.21516  -0.01152  -0.00942   0.00000  -0.00942   4.20574
    R7        3.85092   0.16872   0.49396   0.00000   0.49396   4.34488
    R8        3.85086   0.16874   0.49398   0.00000   0.49398   4.34484
    A1        1.90652   0.00494  -0.00326   0.00000  -0.00476   1.90176
    A2        1.95001   0.00202  -0.02200   0.00000  -0.02245   1.92756
    A3        1.95000   0.00202  -0.02201   0.00000  -0.02245   1.92754
    A4        1.94964   0.00204  -0.02197   0.00000  -0.02242   1.92722
    A5        1.94978   0.00203  -0.02198   0.00000  -0.02243   1.92735
    A6        1.75498  -0.01424   0.09736   0.00000   0.09732   1.85231
    A7        1.90654   0.00494  -0.00326   0.00000  -0.00476   1.90178
    A8        1.94980   0.00203  -0.02199   0.00000  -0.02244   1.92737
    A9        1.94998   0.00202  -0.02199   0.00000  -0.02244   1.92754
   A10        1.94984   0.00203  -0.02199   0.00000  -0.02244   1.92741
   A11        1.94977   0.00203  -0.02198   0.00000  -0.02243   1.92734
   A12        1.75498  -0.01424   0.09737   0.00000   0.09733   1.85230
   A13        1.38661   0.01424  -0.09736   0.00000  -0.09733   1.28929
   A14        1.38662   0.01424  -0.09737   0.00000  -0.09733   1.28929
    D1       -2.07115   0.00470  -0.01908   0.00000  -0.01852  -2.08966
    D2        2.07040  -0.00469   0.01909   0.00000   0.01852   2.08892
    D3       -0.00017   0.00000   0.00000   0.00000   0.00000  -0.00016
    D4        2.07116  -0.00470   0.01909   0.00000   0.01852   2.08968
    D5       -2.07029   0.00468  -0.01911   0.00000  -0.01854  -2.08883
    D6        0.00017   0.00000   0.00000   0.00000   0.00000   0.00016
    D7        2.07104  -0.00470   0.01908   0.00000   0.01851   2.08955
    D8       -2.07047   0.00469  -0.01910   0.00000  -0.01853  -2.08900
    D9        0.00017   0.00000   0.00000   0.00000   0.00000   0.00016
   D10       -2.07091   0.00469  -0.01910   0.00000  -0.01853  -2.08944
   D11        2.07053  -0.00469   0.01909   0.00000   0.01852   2.08905
   D12       -0.00017   0.00000   0.00000   0.00000   0.00000  -0.00016
         Item               Value     Threshold  Converged?
 Maximum Force            0.168745     0.000450     NO 
 RMS     Force            0.058281     0.000300     NO 
 Maximum Displacement     0.361392     0.001800     NO 
 RMS     Displacement     0.139438     0.001200     NO 
 Predicted change in Energy=-8.197738D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.025062    0.879661   -0.000333
      2         13           0        0.928901   -1.074193    0.000039
      3         17           0       -1.940012    1.794599    1.810434
      4         17           0       -1.938819    1.793145   -1.812476
      5         17           0        1.843118   -1.988692    1.811415
      6         17           0        1.843168   -1.988275   -1.811529
      7         35           0       -1.347565   -1.396806    0.000029
      8         35           0        1.251394    1.202270    0.000038
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   2.763243   0.000000
     3  Cl   2.225561   4.442765   0.000000
     4  Cl   2.225594   4.441920   3.622911   0.000000
     5  Cl   4.442559   2.225575   5.350268   6.460489   0.000000
     6  Cl   4.442097   2.225580   6.460743   5.348136   3.622943
     7  Br   2.299197   2.299212   3.716669   3.716253   3.716438
     8  Br   2.299202   2.299193   3.716647   3.716423   3.716647
                    6          7          8
     6  Cl   0.000000
     7  Br   3.716498   0.000000
     8  Br   3.716389   3.675566   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.381616    0.000033    0.000097
      2         13           0        1.381627    0.000026    0.000075
      3         17           0       -2.675284   -0.000467    1.811049
      4         17           0       -2.673929    0.000412   -1.811862
      5         17           0        2.674984   -0.000745    1.811265
      6         17           0        2.674207    0.000650   -1.811678
      7         35           0       -0.000012   -1.837758   -0.000279
      8         35           0        0.000019    1.837808    0.000810
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5094176      0.3234232      0.3087809
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1809.8128964680 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7438.16668672     A.U. after   13 cycles
             Convg  =    0.8550D-08             -V/T =  1.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.070497940    0.070489711   -0.000042285
      2       13           0.070489348   -0.070495938   -0.000003996
      3       17           0.007639087   -0.007638049   -0.006261325
      4       17           0.007632758   -0.007627235    0.006276639
      5       17          -0.007632157    0.007638178   -0.006268033
      6       17          -0.007633562    0.007631638    0.006271631
      7       35          -0.036787876   -0.036792871    0.000012835
      8       35           0.036790341    0.036794567    0.000014534
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.070497940 RMS     0.032860231

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.044261988 RMS     0.019294293
 Search for a local minimum.
 Step number   5 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 ITU=  0  0  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   1.100 exceeds DXMaxT=   0.505 scaled by   0.917
 Quartic linear search produced a step of  0.99993.
 Iteration  1 RMS(Cart)=  0.07166362 RMS(Int)=  0.09988367
 Iteration  2 RMS(Cart)=  0.06031624 RMS(Int)=  0.03126578
 Iteration  3 RMS(Cart)=  0.02813584 RMS(Int)=  0.00050208
 Iteration  4 RMS(Cart)=  0.00000368 RMS(Int)=  0.00050208
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050208
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.20570  -0.01137  -0.00943   0.00000  -0.00943   4.19627
    R2        4.20576  -0.01137  -0.00941   0.00000  -0.00941   4.19635
    R3        4.34485   0.04426   0.49395   0.00000   0.49395   4.83880
    R4        4.34486   0.04426   0.49393   0.00000   0.49393   4.83879
    R5        4.20573  -0.01138  -0.00943   0.00000  -0.00943   4.19630
    R6        4.20574  -0.01138  -0.00942   0.00000  -0.00942   4.19632
    R7        4.34488   0.04426   0.49392   0.00000   0.49392   4.83880
    R8        4.34484   0.04426   0.49395   0.00000   0.49395   4.83879
    A1        1.90176   0.00981  -0.00476   0.00000  -0.00623   1.89552
    A2        1.92756   0.00454  -0.02245   0.00000  -0.02292   1.90464
    A3        1.92754   0.00454  -0.02245   0.00000  -0.02293   1.90462
    A4        1.92722   0.00455  -0.02242   0.00000  -0.02289   1.90433
    A5        1.92735   0.00454  -0.02243   0.00000  -0.02290   1.90445
    A6        1.85231  -0.02865   0.09732   0.00000   0.09724   1.94954
    A7        1.90178   0.00981  -0.00476   0.00000  -0.00624   1.89555
    A8        1.92737   0.00454  -0.02244   0.00000  -0.02291   1.90446
    A9        1.92754   0.00453  -0.02244   0.00000  -0.02292   1.90462
   A10        1.92741   0.00454  -0.02243   0.00000  -0.02291   1.90450
   A11        1.92734   0.00454  -0.02243   0.00000  -0.02291   1.90443
   A12        1.85230  -0.02865   0.09732   0.00000   0.09724   1.94954
   A13        1.28929   0.02865  -0.09732   0.00000  -0.09724   1.19205
   A14        1.28929   0.02865  -0.09732   0.00000  -0.09724   1.19205
    D1       -2.08966   0.00911  -0.01851   0.00000  -0.01797  -2.10763
    D2        2.08892  -0.00910   0.01852   0.00000   0.01797   2.10689
    D3       -0.00016   0.00000   0.00000   0.00000   0.00000  -0.00016
    D4        2.08968  -0.00911   0.01852   0.00000   0.01797   2.10764
    D5       -2.08883   0.00909  -0.01854   0.00000  -0.01799  -2.10682
    D6        0.00016   0.00000   0.00000   0.00000   0.00000   0.00016
    D7        2.08955  -0.00910   0.01851   0.00000   0.01796   2.10751
    D8       -2.08900   0.00910  -0.01853   0.00000  -0.01798  -2.10698
    D9        0.00016   0.00000   0.00000   0.00000   0.00000   0.00016
   D10       -2.08944   0.00910  -0.01853   0.00000  -0.01798  -2.10742
   D11        2.08905  -0.00910   0.01852   0.00000   0.01797   2.10702
   D12       -0.00016   0.00000   0.00000   0.00000   0.00000  -0.00016
         Item               Value     Threshold  Converged?
 Maximum Force            0.044262     0.000450     NO 
 RMS     Force            0.019294     0.000300     NO 
 Maximum Displacement     0.375895     0.001800     NO 
 RMS     Displacement     0.136894     0.001200     NO 
 Predicted change in Energy=-5.187272D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.064506    0.919099   -0.000347
      2         13           0        0.968337   -1.113636    0.000048
      3         17           0       -1.981375    1.835959    1.802331
      4         17           0       -1.980192    1.834537   -1.804402
      5         17           0        1.884496   -2.030052    1.803335
      6         17           0        1.884538   -2.029653   -1.803429
      7         35           0       -1.546456   -1.595721    0.000034
      8         35           0        1.450282    1.401178    0.000047
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   2.874798   0.000000
     3  Cl   2.220569   4.544132   0.000000
     4  Cl   2.220613   4.543302   3.606734   0.000000
     5  Cl   4.543938   2.220587   5.467266   6.548788   0.000000
     6  Cl   4.543469   2.220595   6.549027   5.465172   3.606764
     7  Br   2.560585   2.560585   3.900494   3.900100   3.900253
     8  Br   2.560577   2.560578   3.900453   3.900255   3.900478
                    6          7          8
     6  Cl   0.000000
     7  Br   3.900320   0.000000
     8  Br   3.900219   4.238141   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.437394    0.000024   -0.000116
      2         13           0        1.437404    0.000028    0.000279
      3         17           0       -2.734037    0.000050    1.802562
      4         17           0       -2.732195   -0.000120   -1.804171
      5         17           0        2.733229   -0.000186    1.803566
      6         17           0        2.732977    0.000126   -1.803198
      7         35           0        0.000008   -2.119049    0.000265
      8         35           0        0.000001    2.119092    0.000278
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4343026      0.3136575      0.2709652
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1707.0824288532 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7438.18583432     A.U. after   12 cycles
             Convg  =    0.5872D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.032094848    0.032088417   -0.000029742
      2       13           0.032089533   -0.032092596   -0.000004823
      3       17           0.008640885   -0.008640220   -0.004806575
      4       17           0.008639264   -0.008634963    0.004826900
      5       17          -0.008636668    0.008641441   -0.004815354
      6       17          -0.008638610    0.008637201    0.004819753
      7       35           0.015651313    0.015652397    0.000004388
      8       35          -0.015650869   -0.015651677    0.000005452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032094848 RMS     0.015531066

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.030467931 RMS     0.012997600
 Search for a local minimum.
 Step number   6 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 ITU=  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.09135   0.11574   0.14436   0.17088   0.17088
     Eigenvalues ---    0.17088   0.17095   0.17594   0.19104   0.19476
     Eigenvalues ---    0.21593   0.21594   0.21594   0.21595   0.26270
     Eigenvalues ---    1.11208   1.28914   1.32998
 RFO step:  Lambda=-2.36657594D-02 EMin= 9.13501831D-02
 Quartic linear search produced a step of -0.32038.
 Iteration  1 RMS(Cart)=  0.09724689 RMS(Int)=  0.00513656
 Iteration  2 RMS(Cart)=  0.00562236 RMS(Int)=  0.00116914
 Iteration  3 RMS(Cart)=  0.00000829 RMS(Int)=  0.00116913
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00116913
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.19627  -0.01104   0.00302  -0.05696  -0.05394   4.14233
    R2        4.19635  -0.01104   0.00302  -0.05698  -0.05397   4.14238
    R3        4.83880  -0.00328  -0.15825   0.01399  -0.14426   4.69455
    R4        4.83879  -0.00328  -0.15825   0.01400  -0.14425   4.69454
    R5        4.19630  -0.01104   0.00302  -0.05697  -0.05395   4.14235
    R6        4.19632  -0.01104   0.00302  -0.05698  -0.05396   4.14236
    R7        4.83880  -0.00328  -0.15824   0.01400  -0.14425   4.69456
    R8        4.83879  -0.00328  -0.15825   0.01400  -0.14426   4.69453
    A1        1.89552   0.01383   0.00200   0.06792   0.06824   1.96376
    A2        1.90464   0.00445   0.00734   0.01346   0.01871   1.92335
    A3        1.90462   0.00445   0.00735   0.01346   0.01871   1.92333
    A4        1.90433   0.00445   0.00733   0.01350   0.01874   1.92307
    A5        1.90445   0.00444   0.00734   0.01346   0.01870   1.92315
    A6        1.94954  -0.03047  -0.03115  -0.11683  -0.14907   1.80048
    A7        1.89555   0.01383   0.00200   0.06791   0.06823   1.96378
    A8        1.90446   0.00445   0.00734   0.01348   0.01873   1.92318
    A9        1.90462   0.00444   0.00734   0.01343   0.01868   1.92331
   A10        1.90450   0.00445   0.00734   0.01348   0.01872   1.92322
   A11        1.90443   0.00445   0.00734   0.01349   0.01873   1.92316
   A12        1.94954  -0.03047  -0.03115  -0.11683  -0.14907   1.80048
   A13        1.19205   0.03047   0.03115   0.11683   0.14907   1.34111
   A14        1.19205   0.03047   0.03115   0.11683   0.14907   1.34112
    D1       -2.10763   0.01095   0.00576   0.04892   0.05432  -2.05331
    D2        2.10689  -0.01095  -0.00576  -0.04887  -0.05428   2.05261
    D3       -0.00016   0.00000   0.00000  -0.00002  -0.00002  -0.00018
    D4        2.10764  -0.01095  -0.00576  -0.04891  -0.05432   2.05333
    D5       -2.10682   0.01095   0.00576   0.04886   0.05427  -2.05255
    D6        0.00016   0.00000   0.00000   0.00002   0.00002   0.00018
    D7        2.10751  -0.01095  -0.00576  -0.04890  -0.05430   2.05321
    D8       -2.10698   0.01095   0.00576   0.04888   0.05429  -2.05270
    D9        0.00016   0.00000   0.00000   0.00002   0.00002   0.00018
   D10       -2.10742   0.01095   0.00576   0.04889   0.05429  -2.05312
   D11        2.10702  -0.01095  -0.00576  -0.04888  -0.05429   2.05274
   D12       -0.00016   0.00000   0.00000  -0.00002  -0.00002  -0.00018
         Item               Value     Threshold  Converged?
 Maximum Force            0.030468     0.000450     NO 
 RMS     Force            0.012998     0.000300     NO 
 Maximum Displacement     0.230824     0.001800     NO 
 RMS     Displacement     0.095589     0.001200     NO 
 Predicted change in Energy=-1.440830D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.139730    0.994305   -0.000405
      2         13           0        1.043547   -1.188854    0.000035
      3         17           0       -2.001334    1.855897    1.821758
      4         17           0       -2.000162    1.854549   -1.823793
      5         17           0        1.904466   -2.049968    1.822761
      6         17           0        1.904528   -2.049665   -1.822810
      7         35           0       -1.424334   -1.473585    0.000026
      8         35           0        1.328143    1.279031    0.000046
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.087536   0.000000
     3  Cl   2.192027   4.675520   0.000000
     4  Cl   2.192055   4.674699   3.645552   0.000000
     5  Cl   4.675325   2.192038   5.523682   6.617305   0.000000
     6  Cl   4.674871   2.192042   6.617556   5.521729   3.645571
     7  Br   2.484247   2.484252   3.838891   3.838537   3.838683
     8  Br   2.484243   2.484241   3.838857   3.838649   3.838837
                    6          7          8
     6  Cl   0.000000
     7  Br   3.838739   0.000000
     8  Br   3.838651   3.892688   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.543764    0.000019   -0.000175
      2         13           0        1.543772    0.000018    0.000265
      3         17           0       -2.762248    0.000043    1.821988
      4         17           0       -2.760466   -0.000081   -1.823563
      5         17           0        2.761433   -0.000153    1.822991
      6         17           0        2.761263    0.000105   -1.822580
      7         35           0       -0.000001   -1.946330    0.000256
      8         35           0        0.000007    1.946358    0.000276
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4755766      0.3044625      0.2818479
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1738.3236533850 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7438.20823765     A.U. after   12 cycles
             Convg  =    0.9019D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.023888716    0.023884080   -0.000022246
      2       13           0.023884403   -0.023887127   -0.000002387
      3       17           0.004535417   -0.004535040   -0.000931468
      4       17           0.004534798   -0.004532039    0.000943308
      5       17          -0.004532823    0.004535848   -0.000936458
      6       17          -0.004534140    0.004533151    0.000938888
      7       35           0.003193300    0.003193131    0.000004689
      8       35          -0.003192238   -0.003192005    0.000005673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023888716 RMS     0.010187691

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.019303159 RMS     0.008178265
 Search for a local minimum.
 Step number   7 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -2.24D-02 DEPred=-1.44D-02 R= 1.55D+00
 SS=  1.41D+00  RLast= 4.68D-01 DXNew= 8.4853D-01 1.4054D+00
 Trust test= 1.55D+00 RLast= 4.68D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.06687   0.11574   0.13933   0.15294   0.17088
     Eigenvalues ---    0.17088   0.17088   0.17909   0.18754   0.19920
     Eigenvalues ---    0.20561   0.20561   0.20562   0.20562   0.23876
     Eigenvalues ---    1.15567   1.27165   1.32998
 RFO step:  Lambda=-6.92451991D-03 EMin= 6.68716466D-02
 Quartic linear search produced a step of  0.75796.
 Iteration  1 RMS(Cart)=  0.09515219 RMS(Int)=  0.00570300
 Iteration  2 RMS(Cart)=  0.00444124 RMS(Int)=  0.00258862
 Iteration  3 RMS(Cart)=  0.00000218 RMS(Int)=  0.00258862
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00258862
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.14233  -0.00434  -0.04088  -0.00113  -0.04201   4.10032
    R2        4.14238  -0.00434  -0.04091  -0.00114  -0.04205   4.10034
    R3        4.69455   0.00474  -0.10934   0.08657  -0.02277   4.67177
    R4        4.69454   0.00474  -0.10934   0.08657  -0.02277   4.67177
    R5        4.14235  -0.00434  -0.04089  -0.00113  -0.04202   4.10033
    R6        4.14236  -0.00434  -0.04090  -0.00113  -0.04203   4.10033
    R7        4.69456   0.00474  -0.10933   0.08657  -0.02277   4.67179
    R8        4.69453   0.00474  -0.10934   0.08657  -0.02277   4.67176
    A1        1.96376   0.00920   0.05172   0.04179   0.09001   2.05377
    A2        1.92335   0.00194   0.01418  -0.00246   0.00713   1.93048
    A3        1.92333   0.00194   0.01418  -0.00246   0.00713   1.93046
    A4        1.92307   0.00195   0.01420  -0.00241   0.00721   1.93027
    A5        1.92315   0.00194   0.01418  -0.00243   0.00716   1.93032
    A6        1.80048  -0.01930  -0.11299  -0.03909  -0.15439   1.64609
    A7        1.96378   0.00920   0.05172   0.04178   0.09001   2.05378
    A8        1.92318   0.00195   0.01419  -0.00243   0.00717   1.93035
    A9        1.92331   0.00194   0.01416  -0.00246   0.00711   1.93042
   A10        1.92322   0.00194   0.01419  -0.00244   0.00717   1.93039
   A11        1.92316   0.00195   0.01420  -0.00243   0.00719   1.93035
   A12        1.80048  -0.01930  -0.11299  -0.03909  -0.15439   1.64609
   A13        1.34111   0.01930   0.11299   0.03909   0.15439   1.49550
   A14        1.34112   0.01930   0.11299   0.03909   0.15439   1.49551
    D1       -2.05331   0.00724   0.04117   0.02497   0.06482  -1.98849
    D2        2.05261  -0.00723  -0.04114  -0.02494  -0.06476   1.98785
    D3       -0.00018   0.00000  -0.00002  -0.00002  -0.00003  -0.00021
    D4        2.05333  -0.00724  -0.04117  -0.02497  -0.06482   1.98850
    D5       -2.05255   0.00723   0.04113   0.02492   0.06474  -1.98781
    D6        0.00018   0.00000   0.00002   0.00002   0.00003   0.00021
    D7        2.05321  -0.00724  -0.04116  -0.02496  -0.06480   1.98841
    D8       -2.05270   0.00723   0.04115   0.02495   0.06478  -1.98792
    D9        0.00018   0.00000   0.00002   0.00002   0.00003   0.00021
   D10       -2.05312   0.00723   0.04115   0.02494   0.06477  -1.98835
   D11        2.05274  -0.00724  -0.04115  -0.02495  -0.06478   1.98796
   D12       -0.00018   0.00000  -0.00002  -0.00002  -0.00003  -0.00021
         Item               Value     Threshold  Converged?
 Maximum Force            0.019303     0.000450     NO 
 RMS     Force            0.008178     0.000300     NO 
 Maximum Displacement     0.183497     0.001800     NO 
 RMS     Displacement     0.094647     0.001200     NO 
 Predicted change in Energy=-9.963946D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.236832    1.091384   -0.000490
      2         13           0        1.140628   -1.285948    0.000024
      3         17           0       -2.031399    1.885931    1.855683
      4         17           0       -2.030261    1.884712   -1.857680
      5         17           0        1.934554   -2.079982    1.856695
      6         17           0        1.934646   -2.079818   -1.856677
      7         35           0       -1.329820   -1.379062    0.000015
      8         35           0        1.233608    1.184493    0.000046
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.362146   0.000000
     3  Cl   2.169797   4.854487   0.000000
     4  Cl   2.169806   4.853730   3.713364   0.000000
     5  Cl   4.854317   2.169801   5.608677   6.725708   0.000000
     6  Cl   4.853887   2.169800   6.725942   5.606959   3.713372
     7  Br   2.472196   2.472202   3.820458   3.820193   3.820300
     8  Br   2.472194   2.472190   3.820429   3.820248   3.820376
                    6          7          8
     6  Cl   0.000000
     7  Br   3.820354   0.000000
     8  Br   3.820288   3.625325   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.681071    0.000007    0.000009
      2         13           0        1.681075    0.000000    0.000007
      3         17           0       -2.804465   -1.856334    0.000831
      4         17           0       -2.803357    1.857029   -0.000839
      5         17           0        2.804212   -1.856502    0.000706
      6         17           0        2.803601    1.856871   -0.000724
      7         35           0       -0.000003   -0.001031   -1.812659
      8         35           0        0.000006    0.000511    1.812666
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5049749      0.2913895      0.2853961
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1748.6690325320 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7438.21940006     A.U. after   13 cycles
             Convg  =    0.8191D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.011029604    0.011027449   -0.000009824
      2       13           0.011027190   -0.011028959    0.000000429
      3       17           0.000994429   -0.000994322    0.001812010
      4       17           0.000993163   -0.000992204   -0.001809616
      5       17          -0.000992780    0.000994198    0.001811023
      6       17          -0.000993604    0.000992800   -0.001810546
      7       35          -0.004886887   -0.004887775    0.000002873
      8       35           0.004888093    0.004888812    0.000003649
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011029604 RMS     0.005012780

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006882194 RMS     0.003287883
 Search for a local minimum.
 Step number   8 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -1.12D-02 DEPred=-9.96D-03 R= 1.12D+00
 SS=  1.41D+00  RLast= 3.93D-01 DXNew= 1.4270D+00 1.1798D+00
 Trust test= 1.12D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00
 ITU=  1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.08440   0.09818   0.11574   0.16348   0.17088
     Eigenvalues ---    0.17088   0.17088   0.17977   0.19385   0.19386
     Eigenvalues ---    0.19386   0.19386   0.19944   0.20488   0.23777
     Eigenvalues ---    1.19890   1.25108   1.32998
 RFO step:  Lambda=-2.49516657D-03 EMin= 8.43964746D-02
 Quartic linear search produced a step of  0.27697.
 Iteration  1 RMS(Cart)=  0.03706355 RMS(Int)=  0.00100178
 Iteration  2 RMS(Cart)=  0.00080463 RMS(Int)=  0.00074995
 Iteration  3 RMS(Cart)=  0.00000038 RMS(Int)=  0.00074995
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.10032   0.00082  -0.01163   0.00587  -0.00577   4.09455
    R2        4.10034   0.00082  -0.01165   0.00588  -0.00577   4.09457
    R3        4.67177   0.00688  -0.00631   0.07245   0.06615   4.73792
    R4        4.67177   0.00688  -0.00631   0.07245   0.06614   4.73791
    R5        4.10033   0.00082  -0.01164   0.00587  -0.00577   4.09456
    R6        4.10033   0.00082  -0.01164   0.00587  -0.00577   4.09456
    R7        4.67179   0.00688  -0.00631   0.07245   0.06614   4.73793
    R8        4.67176   0.00688  -0.00631   0.07245   0.06615   4.73791
    A1        2.05377   0.00412   0.02493   0.02316   0.04741   2.10119
    A2        1.93048  -0.00033   0.00197  -0.00646  -0.00578   1.92470
    A3        1.93046  -0.00033   0.00198  -0.00646  -0.00578   1.92468
    A4        1.93027  -0.00032   0.00200  -0.00643  -0.00572   1.92455
    A5        1.93032  -0.00032   0.00198  -0.00644  -0.00574   1.92458
    A6        1.64609  -0.00472  -0.04276  -0.00371  -0.04717   1.59892
    A7        2.05378   0.00412   0.02493   0.02316   0.04741   2.10119
    A8        1.93035  -0.00032   0.00199  -0.00644  -0.00575   1.92461
    A9        1.93042  -0.00033   0.00197  -0.00646  -0.00578   1.92464
   A10        1.93039  -0.00032   0.00199  -0.00645  -0.00575   1.92464
   A11        1.93035  -0.00032   0.00199  -0.00644  -0.00574   1.92461
   A12        1.64609  -0.00472  -0.04276  -0.00371  -0.04717   1.59892
   A13        1.49550   0.00472   0.04276   0.00371   0.04717   1.54267
   A14        1.49551   0.00472   0.04276   0.00371   0.04717   1.54267
    D1       -1.98849   0.00254   0.01795   0.01035   0.02769  -1.96079
    D2        1.98785  -0.00253  -0.01794  -0.01031  -0.02764   1.96021
    D3       -0.00021   0.00000  -0.00001   0.00000  -0.00001  -0.00023
    D4        1.98850  -0.00254  -0.01795  -0.01035  -0.02769   1.96081
    D5       -1.98781   0.00253   0.01793   0.01030   0.02763  -1.96019
    D6        0.00021   0.00000   0.00001   0.00000   0.00001   0.00023
    D7        1.98841  -0.00254  -0.01795  -0.01033  -0.02767   1.96074
    D8       -1.98792   0.00254   0.01794   0.01032   0.02766  -1.96026
    D9        0.00021   0.00000   0.00001   0.00000   0.00001   0.00023
   D10       -1.98835   0.00253   0.01794   0.01032   0.02765  -1.96070
   D11        1.98796  -0.00254  -0.01794  -0.01033  -0.02767   1.96029
   D12       -0.00021   0.00000  -0.00001   0.00000  -0.00001  -0.00023
         Item               Value     Threshold  Converged?
 Maximum Force            0.006882     0.000450     NO 
 RMS     Force            0.003288     0.000300     NO 
 Maximum Displacement     0.089107     0.001800     NO 
 RMS     Displacement     0.037346     0.001200     NO 
 Predicted change in Energy=-1.920356D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.283985    1.138526   -0.000538
      2         13           0        1.187771   -1.333097    0.000025
      3         17           0       -2.046105    1.900617    1.879136
      4         17           0       -2.045007    1.899494   -1.881120
      5         17           0        1.949284   -2.094669    1.880162
      6         17           0        1.949388   -2.094585   -1.880099
      7         35           0       -1.319183   -1.368425    0.000006
      8         35           0        1.222962    1.173849    0.000046
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.495498   0.000000
     3  Cl   2.166745   4.944282   0.000000
     4  Cl   2.166752   4.943603   3.760257   0.000000
     5  Cl   4.944149   2.166750   5.650261   6.786379   0.000000
     6  Cl   4.943730   2.166747   6.786565   5.648704   3.760261
     7  Br   2.507199   2.507204   3.840076   3.839890   3.839960
     8  Br   2.507196   2.507193   3.840048   3.839918   3.839999
                    6          7          8
     6  Cl   0.000000
     7  Br   3.840008   0.000000
     8  Br   3.839961   3.595227   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.747748    0.000032    0.000003
      2         13           0        1.747750    0.000022    0.000003
      3         17           0       -2.825230   -1.879812    0.000168
      4         17           0       -2.824254    1.880445   -0.000164
      5         17           0        2.825031   -1.879943    0.000089
      6         17           0        2.824450    1.880318   -0.000091
      7         35           0       -0.000002   -0.000385   -1.797615
      8         35           0        0.000003   -0.000125    1.797612
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5031252      0.2846613      0.2821831
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1737.0549782052 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7438.22167697     A.U. after   10 cycles
             Convg  =    0.7180D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.002612488    0.002611518   -0.000004603
      2       13           0.002611204   -0.002612318    0.000001508
      3       17           0.000255115   -0.000255364    0.001418387
      4       17           0.000254443   -0.000253963   -0.001416832
      5       17          -0.000254434    0.000255030    0.001417513
      6       17          -0.000254814    0.000254286   -0.001417685
      7       35          -0.002232604   -0.002233093    0.000000626
      8       35           0.002233578    0.002233904    0.000001085
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002612488 RMS     0.001524733

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002169102 RMS     0.001084096
 Search for a local minimum.
 Step number   9 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8    9
 DE= -2.28D-03 DEPred=-1.92D-03 R= 1.19D+00
 SS=  1.41D+00  RLast= 1.93D-01 DXNew= 1.9843D+00 5.8029D-01
 Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 1.18D+00
 ITU=  1  1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.06963   0.09959   0.11574   0.16745   0.17088
     Eigenvalues ---    0.17088   0.17088   0.17722   0.18996   0.18996
     Eigenvalues ---    0.18996   0.18997   0.20336   0.20709   0.24882
     Eigenvalues ---    1.21412   1.24609   1.32998
 RFO step:  Lambda=-1.50103644D-04 EMin= 6.96303591D-02
 Quartic linear search produced a step of  0.35709.
 Iteration  1 RMS(Cart)=  0.01253238 RMS(Int)=  0.00015835
 Iteration  2 RMS(Cart)=  0.00007813 RMS(Int)=  0.00013142
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013142
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.09455   0.00105  -0.00206   0.00580   0.00374   4.09830
    R2        4.09457   0.00105  -0.00206   0.00580   0.00374   4.09831
    R3        4.73792   0.00217   0.02362   0.00922   0.03284   4.77076
    R4        4.73791   0.00217   0.02362   0.00922   0.03284   4.77075
    R5        4.09456   0.00105  -0.00206   0.00580   0.00374   4.09831
    R6        4.09456   0.00105  -0.00206   0.00580   0.00374   4.09830
    R7        4.73793   0.00217   0.02362   0.00922   0.03283   4.77076
    R8        4.73791   0.00217   0.02362   0.00922   0.03284   4.77075
    A1        2.10119   0.00200   0.01693   0.00488   0.02177   2.12296
    A2        1.92470  -0.00067  -0.00206  -0.00341  -0.00569   1.91901
    A3        1.92468  -0.00067  -0.00206  -0.00341  -0.00568   1.91900
    A4        1.92455  -0.00066  -0.00204  -0.00339  -0.00565   1.91891
    A5        1.92458  -0.00066  -0.00205  -0.00340  -0.00566   1.91892
    A6        1.59892   0.00010  -0.01684   0.00963  -0.00734   1.59159
    A7        2.10119   0.00200   0.01693   0.00488   0.02177   2.12296
    A8        1.92461  -0.00067  -0.00205  -0.00340  -0.00566   1.91894
    A9        1.92464  -0.00067  -0.00206  -0.00340  -0.00568   1.91896
   A10        1.92464  -0.00067  -0.00205  -0.00341  -0.00567   1.91897
   A11        1.92461  -0.00066  -0.00205  -0.00340  -0.00566   1.91895
   A12        1.59892   0.00010  -0.01684   0.00963  -0.00734   1.59158
   A13        1.54267  -0.00010   0.01684  -0.00963   0.00734   1.55000
   A14        1.54267  -0.00010   0.01684  -0.00963   0.00734   1.55001
    D1       -1.96079   0.00080   0.00989   0.00035   0.01010  -1.95070
    D2        1.96021  -0.00080  -0.00987  -0.00033  -0.01006   1.95014
    D3       -0.00023   0.00000   0.00000   0.00000   0.00000  -0.00023
    D4        1.96081  -0.00080  -0.00989  -0.00036  -0.01010   1.95071
    D5       -1.96019   0.00080   0.00987   0.00033   0.01005  -1.95013
    D6        0.00023   0.00000   0.00000   0.00000   0.00000   0.00023
    D7        1.96074  -0.00080  -0.00988  -0.00035  -0.01009   1.95065
    D8       -1.96026   0.00080   0.00988   0.00034   0.01007  -1.95019
    D9        0.00023   0.00000   0.00000   0.00000   0.00000   0.00023
   D10       -1.96070   0.00080   0.00987   0.00034   0.01007  -1.95063
   D11        1.96029  -0.00080  -0.00988  -0.00034  -0.01008   1.95021
   D12       -0.00023   0.00000   0.00000   0.00000   0.00000  -0.00023
         Item               Value     Threshold  Converged?
 Maximum Force            0.002169     0.000450     NO 
 RMS     Force            0.001084     0.000300     NO 
 Maximum Displacement     0.025229     0.001800     NO 
 RMS     Displacement     0.012504     0.001200     NO 
 Predicted change in Energy=-2.301544D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.297240    1.151778   -0.000563
      2         13           0        1.201023   -1.346351    0.000029
      3         17           0       -2.045511    1.900008    1.892481
      4         17           0       -2.044443    1.898950   -1.894454
      5         17           0        1.948705   -2.094069    1.893512
      6         17           0        1.948814   -2.094029   -1.893425
      7         35           0       -1.323419   -1.372661   -0.000004
      8         35           0        1.227194    1.178083    0.000041
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.532983   0.000000
     3  Cl   2.168726   4.965904   0.000000
     4  Cl   2.168732   4.965289   3.786935   0.000000
     5  Cl   4.965804   2.168730   5.648576   6.799861   0.000000
     6  Cl   4.965386   2.168728   6.800004   5.647122   3.786937
     7  Br   2.524575   2.524579   3.848803   3.848669   3.848718
     8  Br   2.524572   2.524570   3.848780   3.848684   3.848739
                    6          7          8
     6  Cl   0.000000
     7  Br   3.848756   0.000000
     8  Br   3.848723   3.607204   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.766491    0.000042    0.000001
      2         13           0        1.766492    0.000032    0.000002
      3         17           0       -2.824365   -1.893176    0.000091
      4         17           0       -2.823485    1.893759   -0.000084
      5         17           0        2.824212   -1.893277    0.000040
      6         17           0        2.823637    1.893660   -0.000037
      7         35           0       -0.000001   -0.000313   -1.803605
      8         35           0        0.000001   -0.000184    1.803599
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4979476      0.2830749      0.2811919
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1730.7930432712 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -7438.22194739     A.U. after   10 cycles
             Convg  =    0.2882D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.000111671    0.000111091   -0.000002529
      2       13           0.000110806   -0.000111669    0.000001563
      3       17           0.000250535   -0.000250793    0.000423652
      4       17           0.000249827   -0.000249575   -0.000422054
      5       17          -0.000250003    0.000250332    0.000422788
      6       17          -0.000250340    0.000249922   -0.000422889
      7       35          -0.000297753   -0.000298013   -0.000000380
      8       35           0.000298598    0.000298705   -0.000000151
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000423652 RMS     0.000259911

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001028160 RMS     0.000451928
 Search for a local minimum.
 Step number  10 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    7    8    9   10
 DE= -2.70D-04 DEPred=-2.30D-04 R= 1.17D+00
 SS=  1.41D+00  RLast= 8.12D-02 DXNew= 1.9843D+00 2.4375D-01
 Trust test= 1.17D+00 RLast= 8.12D-02 DXMaxT set to 1.18D+00
 ITU=  1  1  1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.05980   0.09220   0.11574   0.16844   0.17088
     Eigenvalues ---    0.17088   0.17088   0.17178   0.18920   0.18921
     Eigenvalues ---    0.18921   0.18921   0.20431   0.20768   0.25225
     Eigenvalues ---    1.21786   1.24602   1.32998
 RFO step:  Lambda=-2.80904547D-05 EMin= 5.97966133D-02
 Quartic linear search produced a step of  0.16246.
 Iteration  1 RMS(Cart)=  0.00564307 RMS(Int)=  0.00001042
 Iteration  2 RMS(Cart)=  0.00001196 RMS(Int)=  0.00000404
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000404
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.09830   0.00020   0.00061   0.00062   0.00123   4.09953
    R2        4.09831   0.00020   0.00061   0.00062   0.00123   4.09954
    R3        4.77076  -0.00004   0.00533  -0.00085   0.00448   4.77524
    R4        4.77075  -0.00004   0.00533  -0.00085   0.00448   4.77523
    R5        4.09831   0.00020   0.00061   0.00062   0.00123   4.09953
    R6        4.09830   0.00020   0.00061   0.00062   0.00123   4.09953
    R7        4.77076  -0.00004   0.00533  -0.00085   0.00448   4.77524
    R8        4.77075  -0.00004   0.00533  -0.00085   0.00448   4.77523
    A1        2.12296   0.00103   0.00354   0.00380   0.00734   2.13030
    A2        1.91901  -0.00047  -0.00092  -0.00188  -0.00281   1.91620
    A3        1.91900  -0.00047  -0.00092  -0.00188  -0.00281   1.91618
    A4        1.91891  -0.00047  -0.00092  -0.00187  -0.00279   1.91611
    A5        1.91892  -0.00047  -0.00092  -0.00187  -0.00280   1.91612
    A6        1.59159   0.00074  -0.00119   0.00346   0.00226   1.59385
    A7        2.12296   0.00103   0.00354   0.00380   0.00734   2.13030
    A8        1.91894  -0.00047  -0.00092  -0.00187  -0.00280   1.91614
    A9        1.91896  -0.00047  -0.00092  -0.00188  -0.00280   1.91616
   A10        1.91897  -0.00047  -0.00092  -0.00188  -0.00281   1.91617
   A11        1.91895  -0.00047  -0.00092  -0.00188  -0.00280   1.91615
   A12        1.59158   0.00074  -0.00119   0.00346   0.00226   1.59384
   A13        1.55000  -0.00074   0.00119  -0.00346  -0.00226   1.54775
   A14        1.55001  -0.00074   0.00119  -0.00346  -0.00226   1.54775
    D1       -1.95070   0.00029   0.00164   0.00097   0.00260  -1.94810
    D2        1.95014  -0.00029  -0.00163  -0.00095  -0.00257   1.94757
    D3       -0.00023   0.00000   0.00000   0.00000   0.00000  -0.00022
    D4        1.95071  -0.00029  -0.00164  -0.00097  -0.00260   1.94811
    D5       -1.95013   0.00029   0.00163   0.00094   0.00257  -1.94756
    D6        0.00023   0.00000   0.00000   0.00000   0.00000   0.00022
    D7        1.95065  -0.00029  -0.00164  -0.00096  -0.00259   1.94806
    D8       -1.95019   0.00029   0.00164   0.00095   0.00258  -1.94761
    D9        0.00023   0.00000   0.00000   0.00000   0.00000   0.00022
   D10       -1.95063   0.00029   0.00164   0.00096   0.00259  -1.94804
   D11        1.95021  -0.00029  -0.00164  -0.00096  -0.00259   1.94762
   D12       -0.00023   0.00000   0.00000   0.00000   0.00000  -0.00022
         Item               Value     Threshold  Converged?
 Maximum Force            0.001028     0.000450     NO 
 RMS     Force            0.000452     0.000300     NO 
 Maximum Displacement     0.009424     0.001800     NO 
 RMS     Displacement     0.005648     0.001200     NO 
 Predicted change in Energy=-1.911920D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.296971    1.151508   -0.000574
      2         13           0        1.200753   -1.346081    0.000031
      3         17           0       -2.040533    1.895021    1.896923
      4         17           0       -2.039485    1.894001   -1.898886
      5         17           0        1.943736   -2.089090    1.897956
      6         17           0        1.943848   -2.089073   -1.897854
      7         35           0       -1.326028   -1.375271   -0.000013
      8         35           0        1.229804    1.180694    0.000034
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.532220   0.000000
     3  Cl   2.169375   4.960733   0.000000
     4  Cl   2.169381   4.960158   3.795809   0.000000
     5  Cl   4.960653   2.169379   5.634496   6.793165   0.000000
     6  Cl   4.960236   2.169377   6.793278   5.633101   3.795811
     7  Br   2.526947   2.526950   3.847557   3.847451   3.847491
     8  Br   2.526943   2.526942   3.847539   3.847461   3.847505
                    6          7          8
     6  Cl   0.000000
     7  Br   3.847519   0.000000
     8  Br   3.847494   3.614586   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.766109    0.000044    0.000000
      2         13           0        1.766111    0.000036    0.000002
      3         17           0       -2.817309   -1.897630    0.000062
      4         17           0       -2.816489    1.898179   -0.000055
      5         17           0        2.817186   -1.897712    0.000024
      6         17           0        2.816612    1.898099   -0.000021
      7         35           0       -0.000001   -0.000283   -1.807296
      8         35           0        0.000001   -0.000201    1.807290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4957707      0.2835932      0.2817425
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1730.3069530174 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 SCF Done:  E(RB3LYP) =  -7438.22197591     A.U. after    7 cycles
             Convg  =    0.4636D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13           0.000104233   -0.000104760   -0.000001715
      2       13          -0.000105019    0.000104206    0.000001514
      3       17           0.000217716   -0.000217917    0.000119967
      4       17           0.000217027   -0.000216845   -0.000118605
      5       17          -0.000217253    0.000217491    0.000119240
      6       17          -0.000217497    0.000217186   -0.000119306
      7       35           0.000107177    0.000106964   -0.000000617
      8       35          -0.000106384   -0.000106325   -0.000000478
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000217917 RMS     0.000147787

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000652683 RMS     0.000305252
 Search for a local minimum.
 Step number  11 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
 DE= -2.85D-05 DEPred=-1.91D-05 R= 1.49D+00
 SS=  1.41D+00  RLast= 1.82D-02 DXNew= 1.9843D+00 5.4581D-02
 Trust test= 1.49D+00 RLast= 1.82D-02 DXMaxT set to 1.18D+00
 ITU=  1  1  1  1  1  0  0  0  0  1  0
     Eigenvalues ---    0.05015   0.09874   0.11574   0.13243   0.16849
     Eigenvalues ---    0.17088   0.17088   0.17088   0.18929   0.18929
     Eigenvalues ---    0.18929   0.18929   0.20046   0.20436   0.20773
     Eigenvalues ---    1.21789   1.24651   1.32998
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-9.49978807D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.91499   -0.91499
 Iteration  1 RMS(Cart)=  0.00815860 RMS(Int)=  0.00001458
 Iteration  2 RMS(Cart)=  0.00001588 RMS(Int)=  0.00000194
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000194
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        4.09953  -0.00004   0.00112  -0.00073   0.00039   4.09992
    R2        4.09954  -0.00004   0.00112  -0.00073   0.00039   4.09992
    R3        4.77524  -0.00032   0.00410  -0.00375   0.00035   4.77559
    R4        4.77523  -0.00032   0.00410  -0.00375   0.00035   4.77558
    R5        4.09953  -0.00004   0.00112  -0.00073   0.00039   4.09992
    R6        4.09953  -0.00004   0.00112  -0.00073   0.00039   4.09992
    R7        4.77524  -0.00032   0.00410  -0.00375   0.00035   4.77559
    R8        4.77523  -0.00032   0.00410  -0.00375   0.00035   4.77558
    A1        2.13030   0.00065   0.00672   0.00229   0.00901   2.13931
    A2        1.91620  -0.00030  -0.00257  -0.00096  -0.00353   1.91266
    A3        1.91618  -0.00030  -0.00257  -0.00096  -0.00353   1.91266
    A4        1.91611  -0.00030  -0.00255  -0.00095  -0.00350   1.91261
    A5        1.91612  -0.00030  -0.00256  -0.00095  -0.00351   1.91262
    A6        1.59385   0.00048   0.00207   0.00115   0.00322   1.59706
    A7        2.13030   0.00065   0.00672   0.00229   0.00901   2.13931
    A8        1.91614  -0.00030  -0.00256  -0.00095  -0.00351   1.91263
    A9        1.91616  -0.00030  -0.00257  -0.00096  -0.00352   1.91264
   A10        1.91617  -0.00030  -0.00257  -0.00096  -0.00352   1.91264
   A11        1.91615  -0.00030  -0.00256  -0.00096  -0.00351   1.91264
   A12        1.59384   0.00048   0.00207   0.00115   0.00322   1.59706
   A13        1.54775  -0.00048  -0.00207  -0.00115  -0.00322   1.54453
   A14        1.54775  -0.00048  -0.00207  -0.00115  -0.00322   1.54453
    D1       -1.94810   0.00019   0.00238   0.00074   0.00312  -1.94497
    D2        1.94757  -0.00018  -0.00236  -0.00072  -0.00308   1.94449
    D3       -0.00022   0.00000   0.00000   0.00000   0.00001  -0.00022
    D4        1.94811  -0.00019  -0.00238  -0.00075  -0.00313   1.94498
    D5       -1.94756   0.00018   0.00235   0.00072   0.00308  -1.94449
    D6        0.00022   0.00000   0.00000   0.00000  -0.00001   0.00022
    D7        1.94806  -0.00018  -0.00237  -0.00074  -0.00311   1.94495
    D8       -1.94761   0.00018   0.00236   0.00073   0.00309  -1.94451
    D9        0.00022   0.00000   0.00000   0.00000  -0.00001   0.00022
   D10       -1.94804   0.00018   0.00237   0.00073   0.00310  -1.94494
   D11        1.94762  -0.00018  -0.00237  -0.00073  -0.00310   1.94452
   D12       -0.00022   0.00000   0.00000   0.00000   0.00001  -0.00022
         Item               Value     Threshold  Converged?
 Maximum Force            0.000653     0.000450     NO 
 RMS     Force            0.000305     0.000300     NO 
 Maximum Displacement     0.015081     0.001800     NO 
 RMS     Displacement     0.008164     0.001200     NO 
 Predicted change in Energy=-1.518671D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.295005    1.149543   -0.000590
      2         13           0        1.198787   -1.344115    0.000036
      3         17           0       -2.032566    1.887041    1.901827
      4         17           0       -2.031554    1.886083   -1.903774
      5         17           0        1.935783   -2.081124    1.902864
      6         17           0        1.935902   -2.081142   -1.902738
      7         35           0       -1.328129   -1.377372   -0.000030
      8         35           0        1.231905    1.182795    0.000020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.526660   0.000000
     3  Cl   2.169583   4.949628   0.000000
     4  Cl   2.169586   4.949119   3.805602   0.000000
     5  Cl   4.949580   2.169585   5.611962   6.780044   0.000000
     6  Cl   4.949167   2.169584   6.780112   5.610667   3.805602
     7  Br   2.527132   2.527135   3.843134   3.843070   3.843097
     8  Br   2.527129   2.527128   3.843124   3.843073   3.843101
                    6          7          8
     6  Cl   0.000000
     7  Br   3.843109   0.000000
     8  Br   3.843096   3.620529   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.763330    0.000045    0.000000
      2         13           0        1.763330    0.000039    0.000002
      3         17           0       -2.806019   -1.902556    0.000022
      4         17           0       -2.805296    1.903046   -0.000016
      5         17           0        2.805944   -1.902606    0.000004
      6         17           0        2.805371    1.902997   -0.000002
      7         35           0       -0.000001   -0.000241   -1.810267
      8         35           0        0.000001   -0.000219    1.810262
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4936885      0.2846743      0.2829530
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1731.0622662618 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 SCF Done:  E(RB3LYP) =  -7438.22199467     A.U. after    7 cycles
             Convg  =    0.5934D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13           0.000151539   -0.000152015   -0.000000573
      2       13          -0.000152240    0.000151486    0.000001383
      3       17           0.000099364   -0.000099464   -0.000085490
      4       17           0.000098805   -0.000098718    0.000086342
      5       17          -0.000099061    0.000099170   -0.000085936
      6       17          -0.000099119    0.000098986    0.000085913
      7       35           0.000241321    0.000241134   -0.000000834
      8       35          -0.000240607   -0.000240579   -0.000000804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000241321 RMS     0.000134230

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000295098 RMS     0.000133803
 Search for a local minimum.
 Step number  12 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12
 DE= -1.88D-05 DEPred=-1.52D-05 R= 1.24D+00
 SS=  1.41D+00  RLast= 1.95D-02 DXNew= 1.9843D+00 5.8542D-02
 Trust test= 1.24D+00 RLast= 1.95D-02 DXMaxT set to 1.18D+00
 ITU=  1  1  1  1  1  1  0  0  0  0  1  0
     Eigenvalues ---    0.05014   0.08718   0.11340   0.11575   0.16852
     Eigenvalues ---    0.17088   0.17088   0.17088   0.18942   0.18942
     Eigenvalues ---    0.18942   0.18942   0.19166   0.20439   0.20778
     Eigenvalues ---    1.21762   1.24702   1.32998
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10
 RFO step:  Lambda=-1.90245937D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.08403   -2.05592    0.97189
 Iteration  1 RMS(Cart)=  0.00374350 RMS(Int)=  0.00000153
 Iteration  2 RMS(Cart)=  0.00000134 RMS(Int)=  0.00000081
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000081
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        4.09992  -0.00014  -0.00077  -0.00008  -0.00085   4.09907
    R2        4.09992  -0.00014  -0.00077  -0.00008  -0.00085   4.09907
    R3        4.77559  -0.00029  -0.00398   0.00005  -0.00393   4.77166
    R4        4.77558  -0.00029  -0.00398   0.00005  -0.00393   4.77165
    R5        4.09992  -0.00014  -0.00077  -0.00008  -0.00085   4.09907
    R6        4.09992  -0.00014  -0.00077  -0.00008  -0.00085   4.09907
    R7        4.77559  -0.00030  -0.00398   0.00005  -0.00393   4.77166
    R8        4.77558  -0.00029  -0.00398   0.00005  -0.00393   4.77165
    A1        2.13931   0.00016   0.00263  -0.00003   0.00260   2.14191
    A2        1.91266  -0.00008  -0.00110   0.00000  -0.00110   1.91156
    A3        1.91266  -0.00008  -0.00109   0.00000  -0.00110   1.91156
    A4        1.91261  -0.00008  -0.00108   0.00000  -0.00108   1.91153
    A5        1.91262  -0.00008  -0.00108   0.00000  -0.00109   1.91153
    A6        1.59706   0.00013   0.00129   0.00007   0.00136   1.59842
    A7        2.13931   0.00016   0.00263  -0.00003   0.00260   2.14191
    A8        1.91263  -0.00008  -0.00108   0.00000  -0.00109   1.91155
    A9        1.91264  -0.00008  -0.00109   0.00000  -0.00109   1.91155
   A10        1.91264  -0.00008  -0.00109   0.00000  -0.00110   1.91155
   A11        1.91264  -0.00008  -0.00109   0.00000  -0.00109   1.91155
   A12        1.59706   0.00013   0.00129   0.00007   0.00136   1.59842
   A13        1.54453  -0.00013  -0.00129  -0.00007  -0.00136   1.54317
   A14        1.54453  -0.00013  -0.00129  -0.00007  -0.00136   1.54318
    D1       -1.94497   0.00005   0.00086  -0.00002   0.00084  -1.94413
    D2        1.94449  -0.00004  -0.00084   0.00003  -0.00081   1.94368
    D3       -0.00022   0.00000   0.00001   0.00000   0.00001  -0.00021
    D4        1.94498  -0.00005  -0.00086   0.00002  -0.00084   1.94413
    D5       -1.94449   0.00004   0.00084  -0.00003   0.00080  -1.94368
    D6        0.00022   0.00000  -0.00001   0.00000  -0.00001   0.00021
    D7        1.94495  -0.00005  -0.00085   0.00002  -0.00083   1.94412
    D8       -1.94451   0.00004   0.00084  -0.00003   0.00082  -1.94370
    D9        0.00022   0.00000  -0.00001   0.00000  -0.00001   0.00021
   D10       -1.94494   0.00005   0.00085  -0.00002   0.00083  -1.94411
   D11        1.94452  -0.00004  -0.00085   0.00003  -0.00082   1.94370
   D12       -0.00022   0.00000   0.00001   0.00000   0.00001  -0.00021
         Item               Value     Threshold  Converged?
 Maximum Force            0.000295     0.000450     YES
 RMS     Force            0.000134     0.000300     YES
 Maximum Displacement     0.007214     0.001800     NO 
 RMS     Displacement     0.003743     0.001200     NO 
 Predicted change in Energy=-2.724701D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.293111    1.147650   -0.000599
      2         13           0        1.196894   -1.342222    0.000040
      3         17           0       -2.028755    1.883223    1.902791
      4         17           0       -2.027774    1.882310   -1.904723
      5         17           0        1.931982   -2.077316    1.903831
      6         17           0        1.932112   -2.077360   -1.903683
      7         35           0       -1.327920   -1.377163   -0.000046
      8         35           0        1.231697    1.182588    0.000005
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.521305   0.000000
     3  Cl   2.169132   4.942547   0.000000
     4  Cl   2.169134   4.942085   3.807514   0.000000
     5  Cl   4.942518   2.169133   5.601189   6.772251   0.000000
     6  Cl   4.942113   2.169132   6.772292   5.599971   3.807514
     7  Br   2.525053   2.525056   3.839541   3.839499   3.839522
     8  Br   2.525051   2.525049   3.839536   3.839499   3.839521
                    6          7          8
     6  Cl   0.000000
     7  Br   3.839521   0.000000
     8  Br   3.839514   3.619940   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.760652    0.000043    0.000000
      2         13           0        1.760653    0.000040    0.000002
      3         17           0       -2.800616   -1.903534    0.000006
      4         17           0       -2.799963    1.903980   -0.000002
      5         17           0        2.800572   -1.903564   -0.000002
      6         17           0        2.800008    1.903951    0.000003
      7         35           0       -0.000001   -0.000218   -1.809972
      8         35           0        0.000001   -0.000217    1.809968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4935242      0.2853508      0.2837292
 Standard basis: 3-21G (6D, 7F)
 There are   124 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   124 basis functions,   276 primitive gaussians,   124 cartesian basis functions
    82 alpha electrons       82 beta electrons
       nuclear repulsion energy      1732.3510726270 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Initial guess read from the read-write file.
 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 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.
 Keep R1 ints in memory in canonical form, NReq=31149909.
 SCF Done:  E(RB3LYP) =  -7438.22199846     A.U. after    7 cycles
             Convg  =    0.3803D-08             -V/T =  1.9993
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       13          -0.000000769    0.000000327    0.000000005
      2       13           0.000000118   -0.000000822    0.000001168
      3       17          -0.000000117    0.000000077   -0.000002543
      4       17          -0.000000545    0.000000588    0.000002990
      5       17           0.000000291   -0.000000241   -0.000002752
      6       17           0.000000381   -0.000000418    0.000002781
      7       35           0.000002961    0.000002765   -0.000000826
      8       35          -0.000002319   -0.000002275   -0.000000823
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000002990 RMS     0.000001619

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000004125 RMS     0.000002086
 Search for a local minimum.
 Step number  13 out of a maximum of   44
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13
 DE= -3.79D-06 DEPred=-2.72D-06 R= 1.39D+00
 SS=  1.41D+00  RLast= 1.00D-02 DXNew= 1.9843D+00 3.0071D-02
 Trust test= 1.39D+00 RLast= 1.00D-02 DXMaxT set to 1.18D+00
 ITU=  1  1  1  1  1  1  1  0  0  0  0  1  0
     Eigenvalues ---    0.05131   0.07365   0.11283   0.11577   0.16851
     Eigenvalues ---    0.17088   0.17088   0.17088   0.17607   0.18949
     Eigenvalues ---    0.18949   0.18949   0.18949   0.20437   0.20778
     Eigenvalues ---    1.21729   1.24710   1.32998
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97550    0.04568   -0.04818    0.02700
 Iteration  1 RMS(Cart)=  0.00006323 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        4.09907   0.00000   0.00000  -0.00001  -0.00001   4.09905
    R2        4.09907   0.00000   0.00000  -0.00001  -0.00001   4.09906
    R3        4.77166   0.00000  -0.00002   0.00000  -0.00001   4.77164
    R4        4.77165   0.00000  -0.00002   0.00000  -0.00001   4.77164
    R5        4.09907   0.00000   0.00000  -0.00001  -0.00001   4.09906
    R6        4.09907   0.00000   0.00000  -0.00001  -0.00001   4.09906
    R7        4.77166   0.00000  -0.00002   0.00000  -0.00001   4.77165
    R8        4.77165   0.00000  -0.00002   0.00000  -0.00001   4.77164
    A1        2.14191   0.00000  -0.00007   0.00001  -0.00006   2.14185
    A2        1.91156   0.00000   0.00003   0.00000   0.00003   1.91159
    A3        1.91156   0.00000   0.00003   0.00000   0.00003   1.91159
    A4        1.91153   0.00000   0.00003   0.00000   0.00003   1.91156
    A5        1.91153   0.00000   0.00003   0.00000   0.00003   1.91156
    A6        1.59842   0.00000  -0.00003  -0.00001  -0.00004   1.59838
    A7        2.14191   0.00000  -0.00007   0.00001  -0.00006   2.14185
    A8        1.91155   0.00000   0.00003   0.00000   0.00003   1.91157
    A9        1.91155   0.00000   0.00003   0.00000   0.00003   1.91158
   A10        1.91155   0.00000   0.00003   0.00000   0.00003   1.91157
   A11        1.91155   0.00000   0.00003   0.00000   0.00003   1.91157
   A12        1.59842   0.00000  -0.00003  -0.00001  -0.00004   1.59838
   A13        1.54317   0.00000   0.00003   0.00001   0.00004   1.54321
   A14        1.54318   0.00000   0.00003   0.00001   0.00004   1.54321
    D1       -1.94413   0.00000  -0.00002   0.00001  -0.00001  -1.94414
    D2        1.94368   0.00000   0.00002   0.00000   0.00003   1.94371
    D3       -0.00021   0.00000   0.00000   0.00000   0.00000  -0.00020
    D4        1.94413   0.00000   0.00002  -0.00001   0.00001   1.94415
    D5       -1.94368   0.00000  -0.00002   0.00000  -0.00003  -1.94371
    D6        0.00021   0.00000   0.00000   0.00000   0.00000   0.00020
    D7        1.94412   0.00000   0.00002  -0.00001   0.00002   1.94413
    D8       -1.94370   0.00000  -0.00002   0.00000  -0.00002  -1.94372
    D9        0.00021   0.00000   0.00000   0.00000   0.00000   0.00020
   D10       -1.94411   0.00000  -0.00002   0.00001  -0.00002  -1.94413
   D11        1.94370   0.00000   0.00002   0.00000   0.00002   1.94372
   D12       -0.00021   0.00000   0.00000   0.00000   0.00000  -0.00020
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000124     0.001800     YES
 RMS     Displacement     0.000063     0.001200     YES
 Predicted change in Energy=-8.236953D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,3)                  2.1691         -DE/DX =    0.0                 !
 ! R2    R(1,4)                  2.1691         -DE/DX =    0.0                 !
 ! R3    R(1,7)                  2.5251         -DE/DX =    0.0                 !
 ! R4    R(1,8)                  2.5251         -DE/DX =    0.0                 !
 ! R5    R(2,5)                  2.1691         -DE/DX =    0.0                 !
 ! R6    R(2,6)                  2.1691         -DE/DX =    0.0                 !
 ! R7    R(2,7)                  2.5251         -DE/DX =    0.0                 !
 ! R8    R(2,8)                  2.525          -DE/DX =    0.0                 !
 ! A1    A(3,1,4)              122.7223         -DE/DX =    0.0                 !
 ! A2    A(3,1,7)              109.5245         -DE/DX =    0.0                 !
 ! A3    A(3,1,8)              109.5244         -DE/DX =    0.0                 !
 ! A4    A(4,1,7)              109.5226         -DE/DX =    0.0                 !
 ! A5    A(4,1,8)              109.5227         -DE/DX =    0.0                 !
 ! A6    A(7,1,8)               91.5827         -DE/DX =    0.0                 !
 ! A7    A(5,2,6)              122.7223         -DE/DX =    0.0                 !
 ! A8    A(5,2,7)              109.5235         -DE/DX =    0.0                 !
 ! A9    A(5,2,8)              109.5237         -DE/DX =    0.0                 !
 ! A10   A(6,2,7)              109.5235         -DE/DX =    0.0                 !
 ! A11   A(6,2,8)              109.5235         -DE/DX =    0.0                 !
 ! A12   A(7,2,8)               91.5826         -DE/DX =    0.0                 !
 ! A13   A(1,7,2)               88.4173         -DE/DX =    0.0                 !
 ! A14   A(1,8,2)               88.4174         -DE/DX =    0.0                 !
 ! D1    D(3,1,7,2)           -111.3904         -DE/DX =    0.0                 !
 ! D2    D(4,1,7,2)            111.3648         -DE/DX =    0.0                 !
 ! D3    D(8,1,7,2)             -0.0118         -DE/DX =    0.0                 !
 ! D4    D(3,1,8,2)            111.3906         -DE/DX =    0.0                 !
 ! D5    D(4,1,8,2)           -111.3648         -DE/DX =    0.0                 !
 ! D6    D(7,1,8,2)              0.0118         -DE/DX =    0.0                 !
 ! D7    D(5,2,7,1)            111.3896         -DE/DX =    0.0                 !
 ! D8    D(6,2,7,1)           -111.3658         -DE/DX =    0.0                 !
 ! D9    D(8,2,7,1)              0.0118         -DE/DX =    0.0                 !
 ! D10   D(5,2,8,1)           -111.3894         -DE/DX =    0.0                 !
 ! D11   D(6,2,8,1)            111.3658         -DE/DX =    0.0                 !
 ! D12   D(7,2,8,1)             -0.0118         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.293111    1.147650   -0.000599
      2         13           0        1.196894   -1.342222    0.000040
      3         17           0       -2.028755    1.883223    1.902791
      4         17           0       -2.027774    1.882310   -1.904723
      5         17           0        1.931982   -2.077316    1.903831
      6         17           0        1.932112   -2.077360   -1.903683
      7         35           0       -1.327920   -1.377163   -0.000046
      8         35           0        1.231697    1.182588    0.000005
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.521305   0.000000
     3  Cl   2.169132   4.942547   0.000000
     4  Cl   2.169134   4.942085   3.807514   0.000000
     5  Cl   4.942518   2.169133   5.601189   6.772251   0.000000
     6  Cl   4.942113   2.169132   6.772292   5.599971   3.807514
     7  Br   2.525053   2.525056   3.839541   3.839499   3.839522
     8  Br   2.525051   2.525049   3.839536   3.839499   3.839521
                    6          7          8
     6  Cl   0.000000
     7  Br   3.839521   0.000000
     8  Br   3.839514   3.619940   0.000000
 Stoichiometry    Al2Br2Cl4
 Framework group  C1[X(Al2Br2Cl4)]
 Deg. of freedom    18
 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         13           0       -1.760652    0.000043    0.000000
      2         13           0        1.760653    0.000040    0.000002
      3         17           0       -2.800616   -1.903534    0.000006
      4         17           0       -2.799963    1.903980   -0.000002
      5         17           0        2.800572   -1.903564   -0.000002
      6         17           0        2.800008    1.903951    0.000003
      7         35           0       -0.000001   -0.000218   -1.809972
      8         35           0        0.000001   -0.000217    1.809968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4935242      0.2853508      0.2837292

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

            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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -479.62447-479.62444-100.84554-100.84553-100.84547
 Alpha  occ. eigenvalues -- -100.84536 -62.17726 -62.17720 -55.79784 -55.79758
 Alpha  occ. eigenvalues --  -55.77986 -55.77976 -55.77929 -55.77915 -55.77760
 Alpha  occ. eigenvalues --  -55.77726  -9.41274  -9.41265  -9.41241  -9.41204
 Alpha  occ. eigenvalues --   -8.69489  -8.69486  -7.18217  -7.18216  -7.18215
 Alpha  occ. eigenvalues --   -7.18214  -7.17509  -7.17507  -7.17504  -7.17487
 Alpha  occ. eigenvalues --   -7.17478  -7.17475  -7.17474  -7.17472  -6.48234
 Alpha  occ. eigenvalues --   -6.48233  -6.48092  -6.48091  -6.47387  -6.47386
 Alpha  occ. eigenvalues --   -4.25832  -4.25791  -2.80737  -2.80717  -2.80669
 Alpha  occ. eigenvalues --   -2.80657  -2.80649  -2.80644  -2.57699  -2.57656
 Alpha  occ. eigenvalues --   -2.57637  -2.57634  -2.57107  -2.57071  -2.56996
 Alpha  occ. eigenvalues --   -2.56971  -2.56848  -2.56836  -0.87148  -0.85184
 Alpha  occ. eigenvalues --   -0.84566  -0.84420  -0.84185  -0.84182  -0.50624
 Alpha  occ. eigenvalues --   -0.49565  -0.43926  -0.43074  -0.42403  -0.40958
 Alpha  occ. eigenvalues --   -0.40846  -0.38960  -0.37242  -0.37234  -0.36155
 Alpha  occ. eigenvalues --   -0.35923  -0.35715  -0.35220  -0.35195  -0.34840
 Alpha  occ. eigenvalues --   -0.34546  -0.34340
 Alpha virt. eigenvalues --   -0.10603  -0.09638  -0.06084  -0.00994  -0.00594
 Alpha virt. eigenvalues --    0.00102   0.01487   0.02731   0.12506   0.14903
 Alpha virt. eigenvalues --    0.15652   0.17117   0.18072   0.19423   0.20614
 Alpha virt. eigenvalues --    0.27212   0.49957   0.51497   0.52638   0.53807
 Alpha virt. eigenvalues --    0.55652   0.55704   0.55738   0.57568   0.62490
 Alpha virt. eigenvalues --    0.62496   0.64480   0.64839   0.64860   0.67322
 Alpha virt. eigenvalues --    0.68258   0.71429   0.74825   0.75698   0.75854
 Alpha virt. eigenvalues --    0.75983   0.79086   0.79430   0.95084   1.04880
 Alpha virt. eigenvalues --   24.26315  25.25474
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  Al  11.408586  -0.076863   0.248690   0.248678  -0.001992  -0.001992
     2  Al  -0.076863  11.408586  -0.001993  -0.001992   0.248689   0.248679
     3  Cl   0.248690  -0.001993  17.148550  -0.016377   0.000011  -0.000001
     4  Cl   0.248678  -0.001992  -0.016377  17.148567  -0.000001   0.000011
     5  Cl  -0.001992   0.248689   0.000011  -0.000001  17.148554  -0.016377
     6  Cl  -0.001992   0.248679  -0.000001   0.000011  -0.016377  17.148562
     7  Br   0.146303   0.146302  -0.016955  -0.016958  -0.016956  -0.016957
     8  Br   0.146302   0.146302  -0.016955  -0.016958  -0.016956  -0.016957
              7          8
     1  Al   0.146303   0.146302
     2  Al   0.146302   0.146302
     3  Cl  -0.016955  -0.016955
     4  Cl  -0.016958  -0.016958
     5  Cl  -0.016956  -0.016956
     6  Cl  -0.016957  -0.016957
     7  Br  35.007109  -0.039541
     8  Br  -0.039541  35.007111
 Mulliken atomic charges:
              1
     1  Al   0.882290
     2  Al   0.882290
     3  Cl  -0.344971
     4  Cl  -0.344971
     5  Cl  -0.344972
     6  Cl  -0.344969
     7  Br  -0.192348
     8  Br  -0.192348
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.882290
     2  Al   0.882290
     3  Cl  -0.344971
     4  Cl  -0.344971
     5  Cl  -0.344972
     6  Cl  -0.344969
     7  Br  -0.192348
     8  Br  -0.192348
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=           4168.6073
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0007    Z=              0.0000  Tot=              0.0007
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -130.9964   YY=           -130.5093   ZZ=           -111.8472
   XY=              0.0001   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.5454   YY=             -6.0584   ZZ=             12.6038
   XY=              0.0001   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0212  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0038  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.0041
  YYZ=              0.0000  XYZ=             -0.0001
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3267.8938 YYYY=          -1319.5812 ZZZZ=           -841.2370 XXXY=             -0.0012
 XXXZ=              0.0002 YYYX=              0.0020 YYYZ=              0.0001 ZZZX=              0.0001
 ZZZY=              0.0001 XXYY=           -838.3135 XXZZ=           -631.9902 YYZZ=           -359.5308
 XXYZ=              0.0001 YYXZ=              0.0000 ZZXY=              0.0001
 N-N= 1.732351072627D+03 E-N=-2.124230125565D+04  KE= 7.443349522572D+03
 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Feb-201
 3\0\\# opt b3lyp/3-21g geom=connectivity\\Al2Br2Cl4 Optimization 3-21G
 \\0,1\Al,-1.2931114372,1.1476497105,-0.0005988729\Al,1.1968937979,-1.3
 422215707,0.000039886\Cl,-2.0287551451,1.8832234601,1.9027912375\Cl,-2
 .0277741422,1.8823095703,-1.9047226508\Cl,1.9319823445,-2.077315908,1.
 9038310997\Cl,1.9321115168,-2.077360168,-1.9036832871\Br,-1.3279202198
 ,-1.3771630587,-0.0000457547\Br,1.2316974452,1.1825875845,0.0000052124
 \\Version=EM64L-G09RevC.01\State=1-A\HF=-7438.2219985\RMSD=3.803e-09\R
 MSF=1.619e-06\Dipole=0.0000061,0.0000027,0.0002588\Quadrupole=2.251773
 1,2.2524915,-4.5042646,7.1184817,0.000029,0.0002479\PG=C01 [X(Al2Br2Cl
 4)]\\@


 THESE ARE THE TIMES THAT TRY MENS SOULS.
 THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS,
 SHRINK FROM THE SERVICE OF HIS COUNTRY.  BUT HE THAT STANDS NOW,
 DESERVES THE LOVE AND THANKS OF MAN AND WOMAN.
 TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED,
 YET WE HAVE THIS CONSOLATION WITH US,
 THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH.
 WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 
 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE.

                                              -- TOM PAINE
 Job cpu time:  0 days  0 hours  7 minutes  6.2 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Mon Feb 25 14:52:28 2013.