Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103172/Gau-18385.inp" -scrdir="/home/scan-user-1/run/103172/"
 Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID=     18386.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 9-Dec-2014 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.8395322.cx1b/rwf
 -------------------------------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity integral=grid=ultrafine
 -------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 Ga                    0.        0.        0. 
 Br                   -2.0698    1.195     0. 
 Br                    0.       -2.39      0. 
 Br                    2.0698    1.195     0. 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  2.39           estimate D2E/DX2                !
 ! R2    R(1,3)                  2.39           estimate D2E/DX2                !
 ! R3    R(1,4)                  2.39           estimate D2E/DX2                !
 ! A1    A(2,1,3)              120.0            estimate D2E/DX2                !
 ! A2    A(2,1,4)              120.0            estimate D2E/DX2                !
 ! A3    A(3,1,4)              120.0            estimate D2E/DX2                !
 ! D1    D(2,1,4,3)            180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0       -2.069801    1.195000    0.000000
      3         35           0        0.000000   -2.390000    0.000000
      4         35           0        2.069801    1.195000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Ga   0.000000
     2  Br   2.390000   0.000000
     3  Br   2.390000   4.139601   0.000000
     4  Br   2.390000   4.139601   4.139601   0.000000
 Stoichiometry    Br3Ga
 Framework group  D3H[O(Ga),3C2(Br)]
 Deg. of freedom     1
 Full point group                 D3H     NOp  12
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0        0.000000    2.390000    0.000000
      3         35           0        2.069801   -1.195000    0.000000
      4         35           0       -2.069801   -1.195000    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7473985      0.7473985      0.3736992
 Standard basis: LANL2DZ (5D, 7F)
 There are    14 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are    10 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    48 primitive gaussians,    32 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        32.7404573418 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
  12 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     136 NPrTT=     308 LenC2=     137 LenP2D=     305.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=    32 RedAO= T EigKep=  1.39D-01  NBF=    14     2    10     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2    10     6
 ExpMin= 5.79D-02 ExpMax= 2.69D+00 ExpMxC= 2.69D+00 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A1') (E') (E') (A1') (E') (E') (A2") (E') (E')
                 (E") (E") (A2')
       Virtual   (A1') (A2") (E') (E') (E') (E') (A2") (E") (E")
                 (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1')
                 (E') (E')
 The electronic state of the initial guess is 1-A1'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1026436.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -41.6998928366     A.U. after    9 cycles
            NFock=  9  Conv=0.28D-08     -V/T= 4.0622

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1') (E') (E') (A1') (E') (E') (A2") (E') (E')
                 (E") (E") (A2')
       Virtual   (A1') (A2") (E') (E') (E') (E') (A2") (E") (E")
                 (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1')
                 (E') (E')
 The electronic state is 1-A1'.
 Alpha  occ. eigenvalues --   -0.79545  -0.78146  -0.78146  -0.47508  -0.38594
 Alpha  occ. eigenvalues --   -0.38594  -0.34686  -0.32645  -0.32645  -0.32392
 Alpha  occ. eigenvalues --   -0.32392  -0.31484
 Alpha virt. eigenvalues --   -0.13745  -0.09584   0.01690   0.01690   0.16794
 Alpha virt. eigenvalues --    0.16794   0.17078   0.48406   0.48406   0.49375
 Alpha virt. eigenvalues --    0.49375   0.49501   0.54366   0.55742   0.55742
 Alpha virt. eigenvalues --    0.57070  14.71028  18.40540  18.57829  18.57829
          Condensed to atoms (all electrons):
               1          2          3          4
     1  Ga   1.477033   0.292296   0.292296   0.292296
     2  Br   0.292296   6.960602  -0.018770  -0.018770
     3  Br   0.292296  -0.018770   6.960602  -0.018770
     4  Br   0.292296  -0.018770  -0.018770   6.960602
 Mulliken charges:
               1
     1  Ga   0.646078
     2  Br  -0.215359
     3  Br  -0.215359
     4  Br  -0.215359
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Ga   0.646078
     2  Br  -0.215359
     3  Br  -0.215359
     4  Br  -0.215359
 Electronic spatial extent (au):  <R**2>=            563.6061
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.1957   YY=            -63.1957   ZZ=            -55.5140
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.5606   YY=             -2.5606   ZZ=              5.1211
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -1.5941  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.5941  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -876.3851 YYYY=           -876.3851 ZZZZ=            -85.3945 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -292.1284 XXZZ=           -164.1958 YYZZ=           -164.1958
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 3.274045734184D+01 E-N=-1.464732459658D+02  KE= 1.361781831226D+01
 Symmetry A1   KE= 5.115601790851D+00
 Symmetry A2   KE= 1.304576866032D+00
 Symmetry B1   KE= 4.782029615983D+00
 Symmetry B2   KE= 2.415610039396D+00
  12 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     136 NPrTT=     308 LenC2=     137 LenP2D=     305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       31           0.000000000    0.000000000    0.000000000
      2       35           0.006977536   -0.004028482    0.000000000
      3       35           0.000000000    0.008056964    0.000000000
      4       35          -0.006977536   -0.004028482    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008056964 RMS     0.004028482

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008056964 RMS     0.005274521
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.11149
           R2           0.00000   0.11149
           R3           0.00000   0.00000   0.11149
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.25000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.25000
           D1           0.00000   0.01696
 ITU=  0
     Eigenvalues ---    0.01696   0.11149   0.11149   0.11149   0.25000
     Eigenvalues ---    0.25000
 RFO step:  Lambda=-1.72019116D-03 EMin= 1.69616730D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04659014 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 9.02D-12 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.51645  -0.00806   0.00000  -0.07117  -0.07117   4.44528
    R2        4.51645  -0.00806   0.00000  -0.07117  -0.07117   4.44528
    R3        4.51645  -0.00806   0.00000  -0.07117  -0.07117   4.44528
    A1        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    A2        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    A3        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.008057     0.000450     NO 
 RMS     Force            0.005275     0.000300     NO 
 Maximum Displacement     0.071168     0.001800     NO 
 RMS     Displacement     0.046590     0.001200     NO 
 Predicted change in Energy=-8.731612D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0       -2.037186    1.176170    0.000000
      3         35           0        0.000000   -2.352340    0.000000
      4         35           0        2.037186    1.176170    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Ga   0.000000
     2  Br   2.352340   0.000000
     3  Br   2.352340   4.074372   0.000000
     4  Br   2.352340   4.074372   4.074372   0.000000
 Stoichiometry    Br3Ga
 Framework group  D3H[O(Ga),3C2(Br)]
 Deg. of freedom     1
 Full point group                 D3H     NOp  12
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0        0.000000    2.352340    0.000000
      3         35           0        2.037186   -1.176170    0.000000
      4         35           0       -2.037186   -1.176170    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7715213      0.7715213      0.3857607
 Standard basis: LANL2DZ (5D, 7F)
 There are    14 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are    10 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    48 primitive gaussians,    32 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        33.2646226623 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
  12 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     136 NPrTT=     308 LenC2=     137 LenP2D=     305.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=    32 RedAO= T EigKep=  1.35D-01  NBF=    14     2    10     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2    10     6
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1') (E') (E') (A1') (E') (E') (A2") (E') (E')
                 (E") (E") (A2')
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B)
 ExpMin= 5.79D-02 ExpMax= 2.69D+00 ExpMxC= 2.69D+00 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1026436.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -41.7008248162     A.U. after    9 cycles
            NFock=  9  Conv=0.17D-08     -V/T= 4.0535
  12 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     136 NPrTT=     308 LenC2=     137 LenP2D=     305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       31           0.000000000    0.000000000    0.000000000
      2       35           0.000408502   -0.000235849    0.000000000
      3       35           0.000000000    0.000471697    0.000000000
      4       35          -0.000408502   -0.000235849    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000471697 RMS     0.000235849

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000471697 RMS     0.000308798
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -9.32D-04 DEPred=-8.73D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.23D-01 DXNew= 5.0454D-01 3.6980D-01
 Trust test= 1.07D+00 RLast= 1.23D-01 DXMaxT set to 3.70D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.10985
           R2          -0.00164   0.10985
           R3          -0.00164  -0.00164   0.10985
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.25000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.25000
           D1           0.00000   0.01696
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01696   0.10658   0.11149   0.11149   0.25000
     Eigenvalues ---    0.25000
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.69616730D-02
 Quartic linear search produced a step of  0.05728.
 Iteration  1 RMS(Cart)=  0.00266881 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.26D-13 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.44528  -0.00047  -0.00408   0.00000  -0.00408   4.44120
    R2        4.44528  -0.00047  -0.00408   0.00000  -0.00408   4.44120
    R3        4.44528  -0.00047  -0.00408   0.00000  -0.00408   4.44120
    A1        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    A2        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    A3        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000472     0.000450     NO 
 RMS     Force            0.000309     0.000300     NO 
 Maximum Displacement     0.004077     0.001800     NO 
 RMS     Displacement     0.002669     0.001200     NO 
 Predicted change in Energy=-3.111869D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0       -2.035318    1.175091    0.000000
      3         35           0        0.000000   -2.350182    0.000000
      4         35           0        2.035318    1.175091    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Ga   0.000000
     2  Br   2.350182   0.000000
     3  Br   2.350182   4.070635   0.000000
     4  Br   2.350182   4.070635   4.070635   0.000000
 Stoichiometry    Br3Ga
 Framework group  D3H[O(Ga),3C2(Br)]
 Deg. of freedom     1
 Full point group                 D3H     NOp  12
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0        0.000000    2.350182    0.000000
      3         35           0        2.035318   -1.175091    0.000000
      4         35           0       -2.035318   -1.175091    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7729384      0.7729384      0.3864692
 Standard basis: LANL2DZ (5D, 7F)
 There are    14 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are    10 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    48 primitive gaussians,    32 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        33.2951569992 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
  12 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     136 NPrTT=     308 LenC2=     137 LenP2D=     305.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=    32 RedAO= T EigKep=  1.35D-01  NBF=    14     2    10     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2    10     6
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1') (E') (E') (A1') (E') (E') (A2") (E') (E')
                 (E") (E") (A2')
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B)
 Keep R1 ints in memory in symmetry-blocked form, NReq=1026436.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -41.7008277030     A.U. after    6 cycles
            NFock=  6  Conv=0.42D-08     -V/T= 4.0530
  12 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     136 NPrTT=     308 LenC2=     137 LenP2D=     305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       31           0.000000000    0.000000000    0.000000000
      2       35          -0.000000275    0.000000159    0.000000000
      3       35           0.000000000   -0.000000318    0.000000000
      4       35           0.000000275    0.000000159    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000318 RMS     0.000000159

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000000318 RMS     0.000000208
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.89D-06 DEPred=-3.11D-06 R= 9.28D-01
 TightC=F SS=  1.41D+00  RLast= 7.06D-03 DXNew= 6.2192D-01 2.1183D-02
 Trust test= 9.28D-01 RLast= 7.06D-03 DXMaxT set to 3.70D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.11292
           R2           0.00143   0.11292
           R3           0.00143   0.00143   0.11292
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.25000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.25000
           D1           0.00000   0.01696
 ITU=  1  1  0
     Eigenvalues ---    0.01696   0.11149   0.11149   0.11578   0.25000
     Eigenvalues ---    0.25000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99933    0.00067
 Iteration  1 RMS(Cart)=  0.00000180 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.73D-14 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.44120   0.00000   0.00000   0.00000   0.00000   4.44120
    R2        4.44120   0.00000   0.00000   0.00000   0.00000   4.44120
    R3        4.44120   0.00000   0.00000   0.00000   0.00000   4.44120
    A1        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    A2        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    A3        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000003     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-1.307752D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  2.3502         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  2.3502         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  2.3502         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              120.0            -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              120.0            -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              120.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0       -2.035318    1.175091    0.000000
      3         35           0        0.000000   -2.350182    0.000000
      4         35           0        2.035318    1.175091    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Ga   0.000000
     2  Br   2.350182   0.000000
     3  Br   2.350182   4.070635   0.000000
     4  Br   2.350182   4.070635   4.070635   0.000000
 Stoichiometry    Br3Ga
 Framework group  D3H[O(Ga),3C2(Br)]
 Deg. of freedom     1
 Full point group                 D3H     NOp  12
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         31           0        0.000000    0.000000    0.000000
      2         35           0        0.000000    2.350182    0.000000
      3         35           0        2.035318   -1.175091    0.000000
      4         35           0       -2.035318   -1.175091    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7729384      0.7729384      0.3864692

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1') (E') (E') (A1') (E') (E') (A2") (E') (E')
                 (E") (E") (A2')
       Virtual   (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
                 (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1')
                 (E') (E')
 The electronic state is 1-A1'.
 Alpha  occ. eigenvalues --   -0.79986  -0.78393  -0.78393  -0.47674  -0.38885
 Alpha  occ. eigenvalues --   -0.38885  -0.35000  -0.32754  -0.32754  -0.32492
 Alpha  occ. eigenvalues --   -0.32492  -0.31498
 Alpha virt. eigenvalues --   -0.12638  -0.09197   0.02472   0.02472   0.16937
 Alpha virt. eigenvalues --    0.16980   0.16980   0.48476   0.48476   0.48837
 Alpha virt. eigenvalues --    0.48837   0.48876   0.54783   0.56141   0.56141
 Alpha virt. eigenvalues --    0.57294  14.71431  18.48412  18.65681  18.65681
          Condensed to atoms (all electrons):
               1          2          3          4
     1  Ga   1.461926   0.301664   0.301664   0.301664
     2  Br   0.301664   6.951798  -0.021218  -0.021218
     3  Br   0.301664  -0.021218   6.951798  -0.021218
     4  Br   0.301664  -0.021218  -0.021218   6.951798
 Mulliken charges:
               1
     1  Ga   0.633080
     2  Br  -0.211027
     3  Br  -0.211027
     4  Br  -0.211027
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Ga   0.633080
     2  Br  -0.211027
     3  Br  -0.211027
     4  Br  -0.211027
 Electronic spatial extent (au):  <R**2>=            548.9540
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.9220   YY=            -62.9220   ZZ=            -55.3918
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.5101   YY=             -2.5101   ZZ=              5.0201
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -1.5702  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.5702  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -849.4192 YYYY=           -849.4192 ZZZZ=            -85.0336 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -283.1397 XXZZ=           -159.3382 YYZZ=           -159.3382
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 3.329515699915D+01 E-N=-1.475671034896D+02  KE= 1.365901024709D+01
 Symmetry A1   KE= 5.142939265821D+00
 Symmetry A2   KE= 1.306133640906D+00
 Symmetry B1   KE= 4.800079431433D+00
 Symmetry B2   KE= 2.409857908929D+00
 1\1\GINC-CX1-27-1-1\FOpt\RB3LYP\LANL2DZ\Br3Ga1\SCAN-USER-1\09-Dec-2014
 \0\\# opt b3lyp/lanl2dz geom=connectivity integral=grid=ultrafine\\Tit
 le Card Required\\0,1\Ga,0.,0.,0.\Br,-2.0353176871,1.1750912117,0.\Br,
 0.0000000025,-2.3501824276,0.\Br,2.0353176846,1.175091216,0.\\Version=
 ES64L-G09RevD.01\State=1-A1'\HF=-41.7008277\RMSD=4.162e-09\RMSF=1.589e
 -07\Dipole=0.,0.,0.\Quadrupole=-1.8661746,-1.8661746,3.7323492,0.,0.,0
 .\PG=D03H [O(Ga1),3C2(Br1)]\\@

 IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD.
                     FRENCH PROVERB.
 Job cpu time:       0 days  0 hours  0 minutes 13.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      2
 Normal termination of Gaussian 09 at Tue Dec  9 13:16:24 2014.