View source for Log. File5Al2Br2Cl4

 Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73133/Gau-32143.inp -scrdir=/home/scan-user-1/run/73133/
 Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID=     32144.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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 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,
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 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,
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 business of creating and licensing software in the field of
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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
                26-Feb-2013 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.3920586.cx1b/rwf
 -----------------------------------------------------
 # opt b3lyp/gen geom=connectivity pseudo=read gfinput
 -----------------------------------------------------
 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=7,11=2,16=1,17=8,24=10,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
 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 Optimization4 GEN
 ---------------------------
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 Al                   -1.35268   0.51059  -0.18388 
 Al                    2.06968  -0.24858  -0.23179 
 Cl                   -1.82966   2.62548  -0.31141 
 Cl                    3.50125   1.36743  -0.40355 
 Cl                    2.6397   -2.33991  -0.21257 
 Br                    0.42613   0.21232   1.61523 
 Br                   -2.94574  -1.13935  -0.12548 
 Cl                    0.32783   0.05524  -1.82174 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,3)                  2.1718         estimate D2E/DX2                !
 ! R2    R(1,6)                  2.5475         estimate D2E/DX2                !
 ! R3    R(1,7)                  2.2942         estimate D2E/DX2                !
 ! R4    R(1,8)                  2.3904         estimate D2E/DX2                !
 ! R5    R(2,4)                  2.1657         estimate D2E/DX2                !
 ! R6    R(2,5)                  2.1677         estimate D2E/DX2                !
 ! R7    R(2,6)                  2.515          estimate D2E/DX2                !
 ! R8    R(2,8)                  2.3779         estimate D2E/DX2                !
 ! A1    A(3,1,6)              107.9895         estimate D2E/DX2                !
 ! A2    A(3,1,7)              123.3208         estimate D2E/DX2                !
 ! A3    A(3,1,8)              107.4379         estimate D2E/DX2                !
 ! A4    A(6,1,7)              112.499          estimate D2E/DX2                !
 ! A5    A(6,1,8)               88.3208         estimate D2E/DX2                !
 ! A6    A(7,1,8)              111.6295         estimate D2E/DX2                !
 ! A7    A(4,2,5)              123.1451         estimate D2E/DX2                !
 ! A8    A(4,2,6)              110.7            estimate D2E/DX2                !
 ! A9    A(4,2,8)              109.6237         estimate D2E/DX2                !
 ! A10   A(5,2,6)              110.0072         estimate D2E/DX2                !
 ! A11   A(5,2,8)              108.773          estimate D2E/DX2                !
 ! A12   A(6,2,8)               89.3661         estimate D2E/DX2                !
 ! A13   A(1,6,2)               87.6567         estimate D2E/DX2                !
 ! A14   A(1,8,2)               94.6563         estimate D2E/DX2                !
 ! D1    D(3,1,6,2)           -107.8622         estimate D2E/DX2                !
 ! D2    D(7,1,6,2)            112.7055         estimate D2E/DX2                !
 ! D3    D(8,1,6,2)             -0.0625         estimate D2E/DX2                !
 ! D4    D(3,1,8,2)            108.4059         estimate D2E/DX2                !
 ! D5    D(6,1,8,2)              0.0662         estimate D2E/DX2                !
 ! D6    D(7,1,8,2)           -113.5248         estimate D2E/DX2                !
 ! D7    D(4,2,6,1)            110.8476         estimate D2E/DX2                !
 ! D8    D(5,2,6,1)           -109.7216         estimate D2E/DX2                !
 ! D9    D(8,2,6,1)              0.0628         estimate D2E/DX2                !
 ! D10   D(4,2,8,1)           -111.866          estimate D2E/DX2                !
 ! D11   D(5,2,8,1)            110.8872         estimate D2E/DX2                !
 ! D12   D(6,2,8,1)             -0.0671         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       -1.352681    0.510589   -0.183880
      2         13           0        2.069677   -0.248577   -0.231786
      3         17           0       -1.829660    2.625478   -0.311414
      4         17           0        3.501251    1.367427   -0.403552
      5         17           0        2.639703   -2.339906   -0.212566
      6         35           0        0.426133    0.212319    1.615233
      7         35           0       -2.945735   -1.139352   -0.125484
      8         17           0        0.327830    0.055236   -1.821736
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.505875   0.000000
     3  Cl   2.171757   4.844725   0.000000
     4  Cl   4.933871   2.165728   5.478120   0.000000
     5  Cl   4.905637   2.167708   6.681318   3.810913   0.000000
     6  Br   2.547538   2.514983   3.824122   3.855661   3.841171
     7  Br   2.294240   5.095011   3.931175   6.922781   5.713671
     8  Cl   2.390405   2.377872   3.679943   3.715332   3.697417
                    6          7          8
     6  Br   0.000000
     7  Br   4.028226   0.000000
     8  Cl   3.441961   3.875634   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       -1.352681    0.510589   -0.183880
      2         13           0        2.069677   -0.248577   -0.231786
      3         17           0       -1.829659    2.625478   -0.311414
      4         17           0        3.501251    1.367426   -0.403552
      5         17           0        2.639703   -2.339907   -0.212566
      6         35           0        0.426133    0.212319    1.615233
      7         35           0       -2.945735   -1.139351   -0.125484
      8         17           0        0.327830    0.055236   -1.821736
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5331308      0.2536036      0.2227254
 General basis read from cards:  (5D, 7F)
 ======================================================================================================
                                       Pseudopotential Parameters
 ======================================================================================================
  Center     Atomic      Valence      Angular      Power
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient   SO-Coeffient
 ======================================================================================================
    1         13
                                   No pseudopotential on this center.
    2         13
                                   No pseudopotential on this center.
    3         17
                                   No pseudopotential on this center.
    4         17
                                   No pseudopotential on this center.
    5         17
                                   No pseudopotential on this center.
    6         35            7
                                      F and up 
                                                     1      213.6143969      -28.00000000    0.00000000
                                                     2       41.0585380     -134.92688520    0.00000000
                                                     2        8.7086530      -41.92719130    0.00000000
                                                     2        2.6074661       -5.93364200    0.00000000
                                      S - F
                                                     0       54.1980682        3.00000000    0.00000000
                                                     1       32.9053558       27.34306420    0.00000000
                                                     2       13.6744890      118.80288470    0.00000000
                                                     2        3.0341152       43.43548760    0.00000000
                                      P - F
                                                     0       54.2563340        5.00000000    0.00000000
                                                     1       26.0095593       25.05042520    0.00000000
                                                     2       28.2012995       92.61574630    0.00000000
                                                     2        9.4341061       95.82490160    0.00000000
                                                     2        2.5321764       26.26849830    0.00000000
                                      D - F
                                                     0       87.6328721        3.00000000    0.00000000
                                                     1       61.7373377       22.55335570    0.00000000
                                                     2       32.4385104      178.12419880    0.00000000
                                                     2        8.7537199       76.99241620    0.00000000
                                                     2        1.6633189        9.48182700    0.00000000
    7         35            7
                                      F and up 
                                                     1      213.6143969      -28.00000000    0.00000000
                                                     2       41.0585380     -134.92688520    0.00000000
                                                     2        8.7086530      -41.92719130    0.00000000
                                                     2        2.6074661       -5.93364200    0.00000000
                                      S - F
                                                     0       54.1980682        3.00000000    0.00000000
                                                     1       32.9053558       27.34306420    0.00000000
                                                     2       13.6744890      118.80288470    0.00000000
                                                     2        3.0341152       43.43548760    0.00000000
                                      P - F
                                                     0       54.2563340        5.00000000    0.00000000
                                                     1       26.0095593       25.05042520    0.00000000
                                                     2       28.2012995       92.61574630    0.00000000
                                                     2        9.4341061       95.82490160    0.00000000
                                                     2        2.5321764       26.26849830    0.00000000
                                      D - F
                                                     0       87.6328721        3.00000000    0.00000000
                                                     1       61.7373377       22.55335570    0.00000000
                                                     2       32.4385104      178.12419880    0.00000000
                                                     2        8.7537199       76.99241620    0.00000000
                                                     2        1.6633189        9.48182700    0.00000000
    8         17
                                   No pseudopotential on this center.
 ======================================================================================================
 AO basis set in the form of general basis input (Overlap normalization):
      1 0
 S   6 1.00       0.000000000000
      0.1398310000D+05  0.1942669947D-02
      0.2098750000D+04  0.1485989959D-01
      0.4777050000D+03  0.7284939800D-01
      0.1343600000D+03  0.2468299932D+00
      0.4287090000D+02  0.4872579866D+00
      0.1451890000D+02  0.3234959911D+00
 SP   6 1.00       0.000000000000
      0.2396680000D+03 -0.2926190028D-02  0.4602845582D-02
      0.5744190000D+02 -0.3740830036D-01  0.3319896813D-01
      0.1828590000D+02 -0.1144870011D+00  0.1362818692D+00
      0.6599140000D+01  0.1156350011D+00  0.3304756828D+00
      0.2490490000D+01  0.6125950058D+00  0.4491455689D+00
      0.9445450000D+00  0.3937990037D+00  0.2657037450D+00
 SP   3 1.00       0.000000000000
      0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
      0.3975900000D+00  0.1445835873D-02  0.2445330264D+00
      0.1600950000D+00  0.1092794439D+01  0.8049340867D+00
 SP   1 1.00       0.000000000000
      0.5565770000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.3250000000D+00  0.1000000000D+01
 ****
      2 0
 S   6 1.00       0.000000000000
      0.1398310000D+05  0.1942669947D-02
      0.2098750000D+04  0.1485989959D-01
      0.4777050000D+03  0.7284939800D-01
      0.1343600000D+03  0.2468299932D+00
      0.4287090000D+02  0.4872579866D+00
      0.1451890000D+02  0.3234959911D+00
 SP   6 1.00       0.000000000000
      0.2396680000D+03 -0.2926190028D-02  0.4602845582D-02
      0.5744190000D+02 -0.3740830036D-01  0.3319896813D-01
      0.1828590000D+02 -0.1144870011D+00  0.1362818692D+00
      0.6599140000D+01  0.1156350011D+00  0.3304756828D+00
      0.2490490000D+01  0.6125950058D+00  0.4491455689D+00
      0.9445450000D+00  0.3937990037D+00  0.2657037450D+00
 SP   3 1.00       0.000000000000
      0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
      0.3975900000D+00  0.1445835873D-02  0.2445330264D+00
      0.1600950000D+00  0.1092794439D+01  0.8049340867D+00
 SP   1 1.00       0.000000000000
      0.5565770000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.3250000000D+00  0.1000000000D+01
 ****
      3 0
 S   6 1.00       0.000000000000
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 SP   6 1.00       0.000000000000
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 SP   3 1.00       0.000000000000
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 SP   1 1.00       0.000000000000
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****
      4 0
 S   6 1.00       0.000000000000
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 SP   6 1.00       0.000000000000
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 SP   3 1.00       0.000000000000
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 SP   1 1.00       0.000000000000
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****
      5 0
 S   6 1.00       0.000000000000
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 SP   6 1.00       0.000000000000
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 SP   3 1.00       0.000000000000
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 SP   1 1.00       0.000000000000
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****
      6 0
 S   2 1.00       0.000000000000
      0.1159000000D+01 -0.3037876889D+01
      0.7107000000D+00  0.3370373488D+01
 S   1 1.00       0.000000000000
      0.1905000000D+00  0.1000000000D+01
 P   2 1.00       0.000000000000
      0.2691000000D+01 -0.1189799989D+00
      0.4446000000D+00  0.1042447090D+01
 P   1 1.00       0.000000000000
      0.1377000000D+00  0.1000000000D+01
 ****
      7 0
 S   2 1.00       0.000000000000
      0.1159000000D+01 -0.3037876889D+01
      0.7107000000D+00  0.3370373488D+01
 S   1 1.00       0.000000000000
      0.1905000000D+00  0.1000000000D+01
 P   2 1.00       0.000000000000
      0.2691000000D+01 -0.1189799989D+00
      0.4446000000D+00  0.1042447090D+01
 P   1 1.00       0.000000000000
      0.1377000000D+00  0.1000000000D+01
 ****
      8 0
 S   6 1.00       0.000000000000
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 SP   6 1.00       0.000000000000
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 SP   3 1.00       0.000000000000
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 SP   1 1.00       0.000000000000
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****

 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       766.9163258314 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     684 LenP2D=    4042.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   124 RedAO= T  NBF=   124
 NBsUse=   124 1.00D-06 NBFU=   124
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (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=37523836.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -2352.40313227     A.U. after   12 cycles
             Convg  =    0.7379D-08             -V/T =  2.0099

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

            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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -101.58809-101.53883-101.53840-101.53794 -56.17675
 Alpha  occ. eigenvalues --  -56.17617  -9.52204  -9.47123  -9.47081  -9.47031
 Alpha  occ. eigenvalues --   -7.28048  -7.27909  -7.27580  -7.23128  -7.23084
 Alpha  occ. eigenvalues --   -7.23035  -7.22614  -7.22595  -7.22571  -7.22553
 Alpha  occ. eigenvalues --   -7.22523  -7.22503  -4.26186  -4.26053  -2.81610
 Alpha  occ. eigenvalues --   -2.81510  -2.81508  -2.81393  -2.81312  -2.81170
 Alpha  occ. eigenvalues --   -0.88767  -0.83645  -0.83130  -0.82614  -0.82484
 Alpha  occ. eigenvalues --   -0.78630  -0.49898  -0.48785  -0.43891  -0.42590
 Alpha  occ. eigenvalues --   -0.41866  -0.40229  -0.39596  -0.38569  -0.38320
 Alpha  occ. eigenvalues --   -0.36567  -0.35360  -0.35177  -0.34690  -0.34531
 Alpha  occ. eigenvalues --   -0.34159  -0.33761  -0.32872  -0.32512
 Alpha virt. eigenvalues --   -0.09096  -0.07675  -0.04597  -0.00066   0.00889
 Alpha virt. eigenvalues --    0.01110   0.02492   0.03858   0.08292   0.11995
 Alpha virt. eigenvalues --    0.12714   0.14672   0.15204   0.17318   0.17544
 Alpha virt. eigenvalues --    0.20057   0.30567   0.32542   0.33574   0.34033
 Alpha virt. eigenvalues --    0.34435   0.34654   0.36845   0.39736   0.40508
 Alpha virt. eigenvalues --    0.42865   0.44693   0.44883   0.46878   0.47367
 Alpha virt. eigenvalues --    0.49596   0.50494   0.50614   0.52947   0.53191
 Alpha virt. eigenvalues --    0.54673   0.55993   0.58606   0.59071   0.60164
 Alpha virt. eigenvalues --    0.60412   0.60592   0.62039   0.63636   0.64308
 Alpha virt. eigenvalues --    0.66121   0.68116   0.74572   0.81584   0.82742
 Alpha virt. eigenvalues --    0.83802   0.85326   0.85392   0.85548   0.85712
 Alpha virt. eigenvalues --    0.85975   0.86402   0.90679   0.90889   0.92094
 Alpha virt. eigenvalues --    0.94072   0.94991   0.97826   1.02095   1.06410
 Alpha virt. eigenvalues --    1.19074   1.20264   1.22605  19.20072  19.45665
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  Al  11.275220  -0.031730   0.383854  -0.003383  -0.003167   0.203045
     2  Al  -0.031730  11.242829  -0.003578   0.390524   0.388510   0.214955
     3  Cl   0.383854  -0.003578  16.891735   0.000031  -0.000001  -0.016253
     4  Cl  -0.003383   0.390524   0.000031  16.874372  -0.013047  -0.014800
     5  Cl  -0.003167   0.388510  -0.000001  -0.013047  16.880542  -0.015633
     6  Br   0.203045   0.214955  -0.016253  -0.014800  -0.015633   6.840003
     7  Br   0.430998  -0.002408  -0.013661  -0.000001   0.000016  -0.014279
     8  Cl   0.174499   0.181565  -0.016121  -0.014582  -0.015489  -0.047083
              7          8
     1  Al   0.430998   0.174499
     2  Al  -0.002408   0.181565
     3  Cl  -0.013661  -0.016121
     4  Cl  -0.000001  -0.014582
     5  Cl   0.000016  -0.015489
     6  Br  -0.014279  -0.047083
     7  Br   6.755183  -0.014186
     8  Cl  -0.014186  16.982926
 Mulliken atomic charges:
              1
     1  Al   0.570663
     2  Al   0.619334
     3  Cl  -0.226006
     4  Cl  -0.219113
     5  Cl  -0.221732
     6  Br  -0.149955
     7  Br  -0.141662
     8  Cl  -0.231529
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.570663
     2  Al   0.619334
     3  Cl  -0.226006
     4  Cl  -0.219113
     5  Cl  -0.221732
     6  Br  -0.149955
     7  Br  -0.141662
     8  Cl  -0.231529
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=           3335.8549
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.3423    Y=             -0.2444    Z=              0.1743  Tot=              0.4552
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -116.2817   YY=           -116.2902   ZZ=           -104.8359
   XY=              0.9101   XZ=              0.4592   YZ=              0.5616
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.8125   YY=             -3.8209   ZZ=              7.6334
   XY=              0.9101   XZ=              0.4592   YZ=              0.5616
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -100.5878  YYY=            -37.0858  ZZZ=             49.8453  XYY=            -33.2355
  XXY=            -13.3088  XXZ=             21.4476  XZZ=            -28.5654  YZZ=            -10.6762
  YYZ=             19.6045  XYZ=             -0.3111
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3268.2542 YYYY=          -1390.4443 ZZZZ=           -650.4963 XXXY=            128.0548
 XXXZ=             46.0950 YYYX=            154.0513 YYYZ=             16.6417 ZZZX=             35.0768
 ZZZY=             17.4036 XXYY=           -790.6510 XXZZ=           -617.9266 YYZZ=           -343.9396
 XXYZ=              8.0731 YYXZ=             11.9121 ZZXY=             35.9625
 N-N= 7.669163258314D+02 E-N=-7.117425996950D+03  KE= 2.329408318290D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     684 LenP2D=    4042.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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           0.006005639    0.015075571   -0.004549363
      2       13           0.005914057   -0.002166331   -0.005038232
      3       17           0.003766620   -0.022003463    0.001377276
      4       17          -0.014216405   -0.016881971    0.001842743
      5       17          -0.005069763    0.021548573   -0.000135472
      6       35          -0.001202182   -0.000731022   -0.006111014
      7       35           0.005110793    0.005104926   -0.000114491
      8       17          -0.000308759    0.000053717    0.012728553
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022003463 RMS     0.009317375

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.022335182 RMS     0.007473907
 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 ---    0.00230   0.07188   0.07570   0.10498   0.10943
     Eigenvalues ---    0.12315   0.12741   0.12877   0.13266   0.13291
     Eigenvalues ---    0.13346   0.16308   0.17078   0.17845   0.20545
     Eigenvalues ---    0.20778   0.20893   0.25000
 RFO step:  Lambda=-1.02706392D-02 EMin= 2.30002730D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05254875 RMS(Int)=  0.00016385
 Iteration  2 RMS(Cart)=  0.00023177 RMS(Int)=  0.00004027
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00004027
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.10403  -0.02234   0.00000  -0.10354  -0.10354   4.00049
    R2        4.81415  -0.00658   0.00000  -0.08473  -0.08472   4.72943
    R3        4.33548  -0.00722   0.00000  -0.06034  -0.06034   4.27514
    R4        4.51721  -0.01110   0.00000  -0.08649  -0.08647   4.43074
    R5        4.09263  -0.02214   0.00000  -0.10100  -0.10100   3.99163
    R6        4.09637  -0.02212   0.00000  -0.10146  -0.10146   3.99491
    R7        4.75263  -0.00533   0.00000  -0.06747  -0.06749   4.68514
    R8        4.49353  -0.01056   0.00000  -0.08174  -0.08176   4.41177
    A1        1.88477   0.00083   0.00000   0.00662   0.00651   1.89128
    A2        2.15235  -0.00098   0.00000  -0.00764  -0.00764   2.14471
    A3        1.87514   0.00096   0.00000   0.00790   0.00780   1.88295
    A4        1.96348  -0.00148   0.00000  -0.00827  -0.00827   1.95520
    A5        1.54149   0.00334   0.00000   0.01578   0.01583   1.55732
    A6        1.94830  -0.00126   0.00000  -0.00659  -0.00658   1.94173
    A7        2.14929  -0.00126   0.00000  -0.00880  -0.00881   2.14048
    A8        1.93208  -0.00019   0.00000  -0.00126  -0.00125   1.93083
    A9        1.91329   0.00004   0.00000   0.00081   0.00083   1.91412
   A10        1.91999  -0.00033   0.00000   0.00076   0.00072   1.92071
   A11        1.89845  -0.00002   0.00000   0.00325   0.00322   1.90167
   A12        1.55973   0.00306   0.00000   0.01162   0.01154   1.57128
   A13        1.52990  -0.00418   0.00000  -0.01566  -0.01567   1.51423
   A14        1.65206  -0.00222   0.00000  -0.01173  -0.01170   1.64036
    D1       -1.88255  -0.00178   0.00000  -0.01236  -0.01244  -1.89499
    D2        1.96708   0.00027   0.00000   0.00022   0.00020   1.96728
    D3       -0.00109   0.00040   0.00000   0.00169   0.00172   0.00063
    D4        1.89204   0.00159   0.00000   0.01081   0.01090   1.90294
    D5        0.00116  -0.00042   0.00000  -0.00179  -0.00182  -0.00066
    D6       -1.98138  -0.00004   0.00000   0.00149   0.00149  -1.97989
    D7        1.93465   0.00084   0.00000   0.00366   0.00363   1.93829
    D8       -1.91500  -0.00151   0.00000  -0.00972  -0.00973  -1.92473
    D9        0.00110  -0.00040   0.00000  -0.00170  -0.00172  -0.00063
   D10       -1.95243  -0.00054   0.00000  -0.00136  -0.00135  -1.95378
   D11        1.93535   0.00118   0.00000   0.00719   0.00722   1.94257
   D12       -0.00117   0.00043   0.00000   0.00181   0.00184   0.00067
         Item               Value     Threshold  Converged?
 Maximum Force            0.022335     0.000450     NO 
 RMS     Force            0.007474     0.000300     NO 
 Maximum Displacement     0.132725     0.001800     NO 
 RMS     Displacement     0.052527     0.001200     NO 
 Predicted change in Energy=-5.455941D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.307151    0.511962   -0.186089
      2         13           0        2.030276   -0.241699   -0.234089
      3         17           0       -1.791133    2.569185   -0.309149
      4         17           0        3.435159    1.326990   -0.399134
      5         17           0        2.593423   -2.279225   -0.213528
      6         35           0        0.422951    0.214376    1.597653
      7         35           0       -2.875500   -1.117405   -0.127080
      8         17           0        0.328494    0.059029   -1.803769
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.421802   0.000000
     3  Cl   2.116967   4.744457   0.000000
     4  Cl   4.816551   2.112279   5.372642   0.000000
     5  Cl   4.796453   2.114018   6.537626   3.707797   0.000000
     6  Br   2.502708   2.479270   3.752758   3.781331   3.769533
     7  Br   2.262308   4.984470   3.847070   6.772998   5.591638
     8  Cl   2.344648   2.334608   3.609375   3.637595   3.623010
                    6          7          8
     6  Br   0.000000
     7  Br   3.953242   0.000000
     8  Cl   3.406278   3.802743   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       -1.314753    0.507959   -0.185627
      2         13           0        2.023229   -0.243373   -0.231465
      3         17           0       -1.800273    2.564416   -0.315251
      4         17           0        3.426934    1.325822   -0.401649
      5         17           0        2.587893   -2.280403   -0.204410
      6         35           0        0.415702    0.217383    1.598928
      7         35           0       -2.881886   -1.122375   -0.121271
      8         17           0        0.321108    0.051053   -1.801972
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5532055      0.2636659      0.2326570
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       783.3617021920 Hartrees.



 Warning!  Br atom    6 may be hypervalent but has no d functions.
 Warning!  Br atom    7 may be hypervalent but has no d functions.



 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     688 LenP2D=    4091.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=37523836.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -2352.40999613     A.U. after   11 cycles
             Convg  =    0.5923D-08             -V/T =  2.0097
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     688 LenP2D=    4091.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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           0.007524433    0.008579740   -0.003412374
      2       13           0.000336434   -0.000857454   -0.003733071
      3       17           0.000517275   -0.007162235    0.000427624
      4       17          -0.004185430   -0.005290119    0.000602393
      5       17          -0.001215809    0.006809992   -0.000007844
      6       35          -0.000975082   -0.000347515    0.000629838
      7       35          -0.001412006   -0.001561820    0.000066823
      8       17          -0.000589814   -0.000170590    0.005426611
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008579740 RMS     0.003751981

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007103343 RMS     0.002633722
 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= -6.86D-03 DEPred=-5.46D-03 R= 1.26D+00
 SS=  1.41D+00  RLast= 2.50D-01 DXNew= 5.0454D-01 7.4898D-01
 Trust test= 1.26D+00 RLast= 2.50D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.07074   0.07645   0.09971   0.10727
     Eigenvalues ---    0.11726   0.12462   0.13127   0.13439   0.13473
     Eigenvalues ---    0.13508   0.15698   0.16724   0.17708   0.18346
     Eigenvalues ---    0.20648   0.20846   0.24990
 RFO step:  Lambda=-6.44509280D-04 EMin= 2.29999892D-03
 Quartic linear search produced a step of  0.38999.
 Iteration  1 RMS(Cart)=  0.02547028 RMS(Int)=  0.00016109
 Iteration  2 RMS(Cart)=  0.00019564 RMS(Int)=  0.00007650
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00007650
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        4.00049  -0.00710  -0.04038  -0.00895  -0.04933   3.95116
    R2        4.72943  -0.00143  -0.03304   0.00963  -0.02336   4.70607
    R3        4.27514   0.00211  -0.02353   0.05205   0.02852   4.30366
    R4        4.43074  -0.00533  -0.03372  -0.02371  -0.05741   4.37333
    R5        3.99163  -0.00676  -0.03939  -0.00691  -0.04630   3.94533
    R6        3.99491  -0.00689  -0.03957  -0.00781  -0.04738   3.94753
    R7        4.68514  -0.00020  -0.02632   0.02366  -0.00268   4.68246
    R8        4.41177  -0.00463  -0.03188  -0.01806  -0.04999   4.36178
    A1        1.89128   0.00090   0.00254   0.00758   0.00991   1.90119
    A2        2.14471  -0.00100  -0.00298  -0.00760  -0.01059   2.13412
    A3        1.88295   0.00089   0.00304   0.00738   0.01022   1.89316
    A4        1.95520  -0.00111  -0.00323  -0.00634  -0.00955   1.94565
    A5        1.55732   0.00247   0.00617   0.01148   0.01771   1.57502
    A6        1.94173  -0.00105  -0.00256  -0.00634  -0.00888   1.93285
    A7        2.14048  -0.00097  -0.00344  -0.00637  -0.00982   2.13066
    A8        1.93083  -0.00012  -0.00049  -0.00131  -0.00178   1.92905
    A9        1.91412   0.00008   0.00032   0.00034   0.00070   1.91482
   A10        1.92071  -0.00023   0.00028   0.00099   0.00120   1.92190
   A11        1.90167   0.00006   0.00126   0.00322   0.00443   1.90610
   A12        1.57128   0.00209   0.00450   0.00729   0.01167   1.58295
   A13        1.51423  -0.00309  -0.00611  -0.01708  -0.02312   1.49111
   A14        1.64036  -0.00147  -0.00456  -0.00169  -0.00627   1.63409
    D1       -1.89499  -0.00153  -0.00485  -0.01234  -0.01735  -1.91234
    D2        1.96728   0.00011   0.00008  -0.00274  -0.00269   1.96459
    D3        0.00063   0.00036   0.00067   0.00018   0.00090   0.00152
    D4        1.90294   0.00148   0.00425   0.01239   0.01681   1.91975
    D5       -0.00066  -0.00038  -0.00071  -0.00019  -0.00097  -0.00163
    D6       -1.97989  -0.00005   0.00058   0.00285   0.00344  -1.97645
    D7        1.93829   0.00055   0.00142   0.00294   0.00431   1.94260
    D8       -1.92473  -0.00120  -0.00379  -0.00660  -0.01041  -1.93515
    D9       -0.00063  -0.00036  -0.00067  -0.00018  -0.00090  -0.00152
   D10       -1.95378  -0.00031  -0.00053  -0.00127  -0.00177  -1.95555
   D11        1.94257   0.00092   0.00282   0.00437   0.00725   1.94981
   D12        0.00067   0.00038   0.00072   0.00019   0.00097   0.00164
         Item               Value     Threshold  Converged?
 Maximum Force            0.007103     0.000450     NO 
 RMS     Force            0.002634     0.000300     NO 
 Maximum Displacement     0.061649     0.001800     NO 
 RMS     Displacement     0.025500     0.001200     NO 
 Predicted change in Energy=-1.045551D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.274528    0.521505   -0.188412
      2         13           0        2.008507   -0.239044   -0.237984
      3         17           0       -1.779432    2.546671   -0.312854
      4         17           0        3.408297    1.301291   -0.401607
      5         17           0        2.570108   -2.250986   -0.218529
      6         35           0        0.422425    0.220930    1.609313
      7         35           0       -2.848871   -1.123140   -0.132395
      8         17           0        0.330011    0.065987   -1.792716
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.370343   0.000000
     3  Cl   2.090864   4.702584   0.000000
     4  Cl   4.752090   2.087777   5.335857   0.000000
     5  Cl   4.740130   2.088944   6.476489   3.654415   0.000000
     6  Br   2.490344   2.477850   3.735234   3.758511   3.750189
     7  Br   2.277400   4.938309   3.826719   6.715838   5.535773
     8  Cl   2.314267   2.308157   3.576805   3.596805   3.586706
                    6          7          8
     6  Br   0.000000
     7  Br   3.942265   0.000000
     8  Cl   3.406810   3.778356   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       -1.283637    0.519823   -0.190533
      2         13           0        1.998091   -0.246570   -0.236491
      3         17           0       -1.785295    2.544710   -0.331541
      4         17           0        3.400287    1.290009   -0.414218
      5         17           0        2.556378   -2.259209   -0.200626
      6         35           0        0.414359    0.231524    1.608219
      7         35           0       -2.860651   -1.121674   -0.119386
      8         17           0        0.318768    0.048193   -1.792311
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5578092      0.2673888      0.2367974
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       790.8650293730 Hartrees.



 Warning!  Br atom    6 may be hypervalent but has no d functions.
 Warning!  Br atom    7 may be hypervalent but has no d functions.



 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     692 LenP2D=    4108.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=37523829.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -2352.41097963     A.U. after   11 cycles
             Convg  =    0.4576D-08             -V/T =  2.0097
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     692 LenP2D=    4108.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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           0.002463380   -0.000975512   -0.000898394
      2       13          -0.002613944    0.000068112   -0.001062894
      3       17          -0.001151954    0.001011612   -0.000053031
      4       17           0.001151132    0.001118873   -0.000025854
      5       17           0.000674403   -0.001322802    0.000111915
      6       35          -0.000598379   -0.000282586    0.000983669
      7       35           0.000735616    0.000647479   -0.000010471
      8       17          -0.000660255   -0.000265177    0.000955060
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002613944 RMS     0.001055273

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001599701 RMS     0.000759736
 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 -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -9.83D-04 DEPred=-1.05D-03 R= 9.41D-01
 SS=  1.41D+00  RLast= 1.28D-01 DXNew= 8.4853D-01 3.8421D-01
 Trust test= 9.41D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.07079   0.07795   0.08727   0.10825
     Eigenvalues ---    0.11752   0.12517   0.13422   0.13619   0.13668
     Eigenvalues ---    0.13669   0.15472   0.16555   0.17600   0.20592
     Eigenvalues ---    0.20826   0.22258   0.25424
 RFO step:  Lambda=-1.26580500D-04 EMin= 2.29988922D-03
 Quartic linear search produced a step of  0.01693.
 Iteration  1 RMS(Cart)=  0.00925076 RMS(Int)=  0.00004370
 Iteration  2 RMS(Cart)=  0.00004082 RMS(Int)=  0.00001767
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001767
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.95116   0.00126  -0.00084   0.00346   0.00262   3.95378
    R2        4.70607  -0.00018  -0.00040  -0.00478  -0.00517   4.70090
    R3        4.30366  -0.00098   0.00048  -0.00926  -0.00878   4.29488
    R4        4.37333  -0.00143  -0.00097  -0.01383  -0.01480   4.35853
    R5        3.94533   0.00160  -0.00078   0.00509   0.00431   3.94964
    R6        3.94753   0.00146  -0.00080   0.00441   0.00361   3.95114
    R7        4.68246   0.00056  -0.00005   0.00542   0.00537   4.68783
    R8        4.36178  -0.00073  -0.00085  -0.00829  -0.00915   4.35264
    A1        1.90119   0.00079   0.00017   0.00655   0.00667   1.90786
    A2        2.13412  -0.00074  -0.00018  -0.00553  -0.00571   2.12841
    A3        1.89316   0.00083   0.00017   0.00699   0.00712   1.90028
    A4        1.94565  -0.00072  -0.00016  -0.00561  -0.00577   1.93988
    A5        1.57502   0.00104   0.00030   0.00648   0.00678   1.58181
    A6        1.93285  -0.00066  -0.00015  -0.00513  -0.00527   1.92758
    A7        2.13066  -0.00035  -0.00017  -0.00289  -0.00306   2.12760
    A8        1.92905  -0.00012  -0.00003  -0.00187  -0.00189   1.92716
    A9        1.91482   0.00015   0.00001   0.00029   0.00032   1.91514
   A10        1.92190  -0.00022   0.00002   0.00029   0.00030   1.92220
   A11        1.90610   0.00013   0.00008   0.00296   0.00303   1.90913
   A12        1.58295   0.00073   0.00020   0.00299   0.00317   1.58612
   A13        1.49111  -0.00110  -0.00039  -0.00697  -0.00734   1.48377
   A14        1.63409  -0.00066  -0.00011  -0.00250  -0.00261   1.63149
    D1       -1.91234  -0.00107  -0.00029  -0.01191  -0.01225  -1.92459
    D2        1.96459  -0.00010  -0.00005  -0.00501  -0.00506   1.95953
    D3        0.00152   0.00029   0.00002  -0.00127  -0.00124   0.00028
    D4        1.91975   0.00101   0.00028   0.01151   0.01184   1.93160
    D5       -0.00163  -0.00031  -0.00002   0.00135   0.00133  -0.00030
    D6       -1.97645   0.00015   0.00006   0.00560   0.00566  -1.97080
    D7        1.94260   0.00014   0.00007   0.00251   0.00257   1.94517
    D8       -1.93515  -0.00068  -0.00018  -0.00314  -0.00332  -1.93847
    D9       -0.00152  -0.00029  -0.00002   0.00127   0.00124  -0.00028
   D10       -1.95555   0.00013  -0.00003  -0.00058  -0.00060  -1.95614
   D11        1.94981   0.00037   0.00012   0.00053   0.00066   1.95047
   D12        0.00164   0.00031   0.00002  -0.00136  -0.00133   0.00030
         Item               Value     Threshold  Converged?
 Maximum Force            0.001600     0.000450     NO 
 RMS     Force            0.000760     0.000300     NO 
 Maximum Displacement     0.036828     0.001800     NO 
 RMS     Displacement     0.009250     0.001200     NO 
 Predicted change in Energy=-6.401618D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.265898    0.525535   -0.189286
      2         13           0        2.001993   -0.241045   -0.240060
      3         17           0       -1.792118    2.546710   -0.313620
      4         17           0        3.408593    1.296377   -0.401759
      5         17           0        2.563736   -2.254912   -0.218843
      6         35           0        0.420897    0.223997    1.614043
      7         35           0       -2.829382   -1.123047   -0.133554
      8         17           0        0.328697    0.069598   -1.792105
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.356983   0.000000
     3  Cl   2.092251   4.708744   0.000000
     4  Cl   4.742384   2.090057   5.349626   0.000000
     5  Cl   4.732637   2.090852   6.483673   3.654982   0.000000
     6  Br   2.487609   2.480691   3.742768   3.760290   3.754493
     7  Br   2.272754   4.912378   3.817781   6.696109   5.511271
     8  Cl   2.306434   2.303316   3.580483   3.594970   3.588021
                    6          7          8
     6  Br   0.000000
     7  Br   3.928478   0.000000
     8  Cl   3.410892   3.761204   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       -1.278715    0.518970   -0.192366
      2         13           0        1.990429   -0.242515   -0.239076
      3         17           0       -1.808518    2.537935   -0.335902
      4         17           0        3.394229    1.295642   -0.417277
      5         17           0        2.555635   -2.255119   -0.198760
      6         35           0        0.410458    0.237949    1.612052
      7         35           0       -2.839319   -1.131643   -0.118874
      8         17           0        0.314999    0.050092   -1.792325
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5567199      0.2686044      0.2378158
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       791.2383702905 Hartrees.



 Warning!  Br atom    6 may be hypervalent but has no d functions.
 Warning!  Br atom    7 may be hypervalent but has no d functions.



 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     692 LenP2D=    4112.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=37523829.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -2352.41106792     A.U. after   10 cycles
             Convg  =    0.5083D-08             -V/T =  2.0097
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     692 LenP2D=    4112.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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           0.001659233    0.000212523   -0.000285310
      2       13          -0.001281794   -0.000047041   -0.000346241
      3       17          -0.000694930    0.000666902   -0.000044682
      4       17           0.000621642    0.000628197   -0.000005452
      5       17           0.000366901   -0.000703937    0.000066865
      6       35          -0.000144370   -0.000199538    0.000488977
      7       35          -0.000316798   -0.000369679    0.000014565
      8       17          -0.000209883   -0.000187427    0.000111279
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001659233 RMS     0.000563422

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000881512 RMS     0.000385219
 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 -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -8.83D-05 DEPred=-6.40D-05 R= 1.38D+00
 SS=  1.41D+00  RLast= 3.43D-02 DXNew= 8.4853D-01 1.0282D-01
 Trust test= 1.38D+00 RLast= 3.43D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00230   0.05502   0.07507   0.07756   0.10951
     Eigenvalues ---    0.12510   0.13441   0.13552   0.13693   0.13730
     Eigenvalues ---    0.13971   0.15107   0.16444   0.17564   0.18973
     Eigenvalues ---    0.20677   0.20838   0.24324
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-1.60697179D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63721   -0.63721
 Iteration  1 RMS(Cart)=  0.00756037 RMS(Int)=  0.00004377
 Iteration  2 RMS(Cart)=  0.00003481 RMS(Int)=  0.00002588
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002588
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        3.95378   0.00082   0.00167   0.00253   0.00420   3.95798
    R2        4.70090   0.00005  -0.00329   0.00107  -0.00221   4.69869
    R3        4.29488   0.00049  -0.00559   0.01032   0.00473   4.29961
    R4        4.35853  -0.00035  -0.00943   0.00002  -0.00940   4.34913
    R5        3.94964   0.00088   0.00275   0.00220   0.00494   3.95458
    R6        3.95114   0.00078   0.00230   0.00173   0.00402   3.95516
    R7        4.68783   0.00020   0.00342   0.00010   0.00352   4.69135
    R8        4.35264  -0.00017  -0.00583  -0.00007  -0.00591   4.34673
    A1        1.90786   0.00048   0.00425   0.00314   0.00732   1.91518
    A2        2.12841  -0.00045  -0.00364  -0.00240  -0.00602   2.12239
    A3        1.90028   0.00047   0.00453   0.00302   0.00748   1.90776
    A4        1.93988  -0.00035  -0.00367  -0.00196  -0.00562   1.93426
    A5        1.58181   0.00043   0.00432   0.00109   0.00541   1.58721
    A6        1.92758  -0.00032  -0.00336  -0.00179  -0.00515   1.92243
    A7        2.12760  -0.00018  -0.00195  -0.00099  -0.00294   2.12466
    A8        1.92716  -0.00009  -0.00120  -0.00114  -0.00233   1.92483
    A9        1.91514   0.00007   0.00020  -0.00010   0.00011   1.91525
   A10        1.92220  -0.00011   0.00019   0.00014   0.00031   1.92251
   A11        1.90913   0.00010   0.00193   0.00144   0.00336   1.91249
   A12        1.58612   0.00036   0.00202   0.00134   0.00333   1.58945
   A13        1.48377  -0.00045  -0.00468  -0.00125  -0.00591   1.47786
   A14        1.63149  -0.00034  -0.00166  -0.00117  -0.00283   1.62865
    D1       -1.92459  -0.00058  -0.00780  -0.00383  -0.01170  -1.93629
    D2        1.95953  -0.00007  -0.00322  -0.00157  -0.00479   1.95474
    D3        0.00028   0.00015  -0.00079   0.00025  -0.00052  -0.00024
    D4        1.93160   0.00057   0.00755   0.00391   0.01152   1.94312
    D5       -0.00030  -0.00017   0.00085  -0.00027   0.00056   0.00026
    D6       -1.97080   0.00009   0.00360   0.00171   0.00531  -1.96549
    D7        1.94517   0.00006   0.00164   0.00000   0.00161   1.94678
    D8       -1.93847  -0.00038  -0.00212  -0.00236  -0.00448  -1.94295
    D9       -0.00028  -0.00015   0.00079  -0.00025   0.00052   0.00024
   D10       -1.95614   0.00011  -0.00038   0.00098   0.00061  -1.95553
   D11        1.95047   0.00020   0.00042   0.00116   0.00160   1.95207
   D12        0.00030   0.00017  -0.00085   0.00027  -0.00056  -0.00026
         Item               Value     Threshold  Converged?
 Maximum Force            0.000882     0.000450     NO 
 RMS     Force            0.000385     0.000300     NO 
 Maximum Displacement     0.024698     0.001800     NO 
 RMS     Displacement     0.007564     0.001200     NO 
 Predicted change in Energy=-2.792896D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.258199    0.531067   -0.190108
      2         13           0        1.997151   -0.243410   -0.242016
      3         17           0       -1.805188    2.549039   -0.314249
      4         17           0        3.409925    1.292178   -0.401119
      5         17           0        2.560091   -2.259127   -0.218498
      6         35           0        0.421289    0.226233    1.617867
      7         35           0       -2.816862   -1.125499   -0.133950
      8         17           0        0.328311    0.072732   -1.793112
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.346612   0.000000
     3  Cl   2.094473   4.718132   0.000000
     4  Cl   4.734470   2.092672   5.365133   0.000000
     5  Cl   4.729199   2.092980   6.494866   3.656136   0.000000
     6  Br   2.486438   2.482553   3.753092   3.760917   3.758154
     7  Br   2.275257   4.895353   3.815524   6.685015   5.495806
     8  Cl   2.301458   2.300189   3.587611   3.594584   3.591353
                    6          7          8
     6  Br   0.000000
     7  Br   3.921946   0.000000
     8  Cl   3.415697   3.752425   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       -1.273819    0.521099   -0.193652
      2         13           0        1.984802   -0.239736   -0.241915
      3         17           0       -1.829759    2.535263   -0.338189
      4         17           0        3.390661    1.300219   -0.419049
      5         17           0        2.556550   -2.252632   -0.198041
      6         35           0        0.409383    0.242541    1.615108
      7         35           0       -2.825174   -1.141540   -0.117989
      8         17           0        0.312541    0.052869   -1.793944
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5551101      0.2692117      0.2382449
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       791.0885275731 Hartrees.



 Warning!  Br atom    6 may be hypervalent but has no d functions.
 Warning!  Br atom    7 may be hypervalent but has no d functions.



 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     693 LenP2D=    4115.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=37523822.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -2352.41109732     A.U. after    9 cycles
             Convg  =    0.6894D-08             -V/T =  2.0097
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     693 LenP2D=    4115.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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          -0.000009860    0.000299008    0.000192468
      2       13           0.000042035   -0.000152973    0.000154609
      3       17          -0.000138168   -0.000032541   -0.000010748
      4       17           0.000021173    0.000059691    0.000004199
      5       17           0.000031366    0.000000872    0.000000960
      6       35           0.000036978   -0.000070889   -0.000043332
      7       35          -0.000051890   -0.000036722   -0.000004795
      8       17           0.000068367   -0.000066446   -0.000293362
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000299008 RMS     0.000113355

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000276615 RMS     0.000086495
 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 -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -2.94D-05 DEPred=-2.79D-05 R= 1.05D+00
 SS=  1.41D+00  RLast= 2.97D-02 DXNew= 8.4853D-01 8.9068D-02
 Trust test= 1.05D+00 RLast= 2.97D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00230   0.05132   0.07410   0.07760   0.11268
     Eigenvalues ---    0.12498   0.13450   0.13641   0.13726   0.13742
     Eigenvalues ---    0.13774   0.14575   0.16382   0.17348   0.18953
     Eigenvalues ---    0.20696   0.20834   0.24661
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3
 RFO step:  Lambda=-7.21732707D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12227   -0.17956    0.05729
 Iteration  1 RMS(Cart)=  0.00130178 RMS(Int)=  0.00000116
 Iteration  2 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000071
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        3.95798   0.00000   0.00036  -0.00015   0.00021   3.95819
    R2        4.69869   0.00003   0.00003   0.00014   0.00016   4.69885
    R3        4.29961   0.00006   0.00108  -0.00069   0.00039   4.30000
    R4        4.34913   0.00028  -0.00030   0.00209   0.00179   4.35092
    R5        3.95458   0.00006   0.00036   0.00020   0.00056   3.95514
    R6        3.95516   0.00001   0.00029  -0.00004   0.00025   3.95541
    R7        4.69135  -0.00004   0.00012  -0.00028  -0.00016   4.69119
    R8        4.34673   0.00016  -0.00020   0.00131   0.00111   4.34784
    A1        1.91518   0.00017   0.00051   0.00120   0.00172   1.91690
    A2        2.12239  -0.00015  -0.00041  -0.00077  -0.00118   2.12121
    A3        1.90776   0.00013   0.00051   0.00092   0.00143   1.90918
    A4        1.93426  -0.00004  -0.00036  -0.00046  -0.00082   1.93344
    A5        1.58721  -0.00005   0.00027  -0.00028  -0.00001   1.58721
    A6        1.92243  -0.00003  -0.00033  -0.00044  -0.00077   1.92167
    A7        2.12466  -0.00001  -0.00018   0.00000  -0.00019   2.12448
    A8        1.92483  -0.00002  -0.00018  -0.00033  -0.00051   1.92432
    A9        1.91525  -0.00001   0.00000  -0.00034  -0.00034   1.91490
   A10        1.92251   0.00002   0.00002   0.00031   0.00033   1.92285
   A11        1.91249   0.00003   0.00024   0.00037   0.00061   1.91310
   A12        1.58945  -0.00002   0.00023  -0.00001   0.00021   1.58967
   A13        1.47786   0.00008  -0.00030   0.00053   0.00023   1.47810
   A14        1.62865  -0.00001  -0.00020  -0.00024  -0.00044   1.62822
    D1       -1.93629  -0.00012  -0.00073  -0.00087  -0.00160  -1.93789
    D2        1.95474  -0.00003  -0.00030  -0.00048  -0.00078   1.95396
    D3       -0.00024   0.00003   0.00001   0.00019   0.00019  -0.00005
    D4        1.94312   0.00015   0.00073   0.00112   0.00185   1.94497
    D5        0.00026  -0.00003  -0.00001  -0.00020  -0.00021   0.00005
    D6       -1.96549   0.00004   0.00033   0.00048   0.00080  -1.96468
    D7        1.94678  -0.00005   0.00005  -0.00061  -0.00056   1.94622
    D8       -1.94295  -0.00006  -0.00036  -0.00063  -0.00099  -1.94394
    D9        0.00024  -0.00003  -0.00001  -0.00019  -0.00019   0.00005
   D10       -1.95553   0.00006   0.00011   0.00062   0.00073  -1.95481
   D11        1.95207   0.00005   0.00016   0.00059   0.00075   1.95282
   D12       -0.00026   0.00003   0.00001   0.00020   0.00021  -0.00005
         Item               Value     Threshold  Converged?
 Maximum Force            0.000277     0.000450     YES
 RMS     Force            0.000086     0.000300     YES
 Maximum Displacement     0.005693     0.001800     NO 
 RMS     Displacement     0.001301     0.001200     NO 
 Predicted change in Energy=-1.074286D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.257933    0.532398   -0.190028
      2         13           0        1.997326   -0.244292   -0.242071
      3         17           0       -1.808201    2.549591   -0.314243
      4         17           0        3.410191    1.291669   -0.400672
      5         17           0        2.560894   -2.259965   -0.218281
      6         35           0        0.421662    0.226010    1.617703
      7         35           0       -2.816034   -1.124972   -0.133602
      8         17           0        0.328613    0.072774   -1.793990
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.347039   0.000000
     3  Cl   2.094586   4.721548   0.000000
     4  Cl   4.734158   2.092968   5.368562   0.000000
     5  Cl   4.730913   2.093111   6.498463   3.656319   0.000000
     6  Br   2.486525   2.482470   3.755493   3.760422   3.758620
     7  Br   2.275464   4.894466   3.814547   6.684113   5.496066
     8  Cl   2.302407   2.300779   3.590299   3.594880   3.592716
                    6          7          8
     6  Br   0.000000
     7  Br   3.921084   0.000000
     8  Cl   3.416399   3.752371   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       -1.274112    0.521407   -0.193464
      2         13           0        1.985051   -0.238962   -0.242077
      3         17           0       -1.834980    2.534349   -0.337612
      4         17           0        3.389733    1.302562   -0.418410
      5         17           0        2.559078   -2.251348   -0.198382
      6         35           0        0.409474    0.242280    1.614969
      7         35           0       -2.823535   -1.143318   -0.117852
      8         17           0        0.312637    0.053526   -1.794837
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5549845      0.2691723      0.2382014
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       790.9186980131 Hartrees.



 Warning!  Br atom    6 may be hypervalent but has no d functions.
 Warning!  Br atom    7 may be hypervalent but has no d functions.



 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     693 LenP2D=    4115.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (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=37523829.
 SCF Done:  E(RB3LYP) =  -2352.41109889     A.U. after    7 cycles
             Convg  =    0.4125D-08             -V/T =  2.0097
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     693 LenP2D=    4115.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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          -0.000031389    0.000210971    0.000108775
      2       13           0.000081961   -0.000103328    0.000078141
      3       17          -0.000043440   -0.000083400   -0.000005415
      4       17          -0.000034678   -0.000006756    0.000005667
      5       17          -0.000004604    0.000055398   -0.000005948
      6       35           0.000012017   -0.000032844   -0.000074991
      7       35          -0.000028662   -0.000018726   -0.000007011
      8       17           0.000048794   -0.000021315   -0.000099218
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000210971 RMS     0.000069177

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000128113 RMS     0.000046649
 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 -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6
 DE= -1.57D-06 DEPred=-1.07D-06 R= 1.47D+00
 SS=  1.41D+00  RLast= 4.86D-03 DXNew= 8.4853D-01 1.4592D-02
 Trust test= 1.47D+00 RLast= 4.86D-03 DXMaxT set to 5.05D-01
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.04127   0.07198   0.07720   0.08203
     Eigenvalues ---    0.12509   0.13405   0.13606   0.13743   0.13767
     Eigenvalues ---    0.13787   0.14469   0.16358   0.17189   0.20466
     Eigenvalues ---    0.20729   0.20813   0.24589
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3
 RFO step:  Lambda=-2.58212426D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.84422   -0.88774    0.04302    0.00050
 Iteration  1 RMS(Cart)=  0.00112058 RMS(Int)=  0.00000089
 Iteration  2 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000059
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        3.95819  -0.00007  -0.00001  -0.00047  -0.00048   3.95771
    R2        4.69885  -0.00001   0.00024  -0.00059  -0.00035   4.69850
    R3        4.30000   0.00003   0.00013   0.00029   0.00042   4.30042
    R4        4.35092   0.00013   0.00193  -0.00021   0.00172   4.35264
    R5        3.95514  -0.00003   0.00026  -0.00026  -0.00001   3.95513
    R6        3.95541  -0.00006   0.00003  -0.00035  -0.00032   3.95509
    R7        4.69119  -0.00003  -0.00029  -0.00020  -0.00049   4.69070
    R8        4.34784   0.00006   0.00120  -0.00039   0.00082   4.34866
    A1        1.91690   0.00009   0.00113   0.00049   0.00162   1.91852
    A2        2.12121  -0.00007  -0.00073  -0.00024  -0.00097   2.12024
    A3        1.90918   0.00006   0.00087   0.00024   0.00111   1.91030
    A4        1.93344   0.00000  -0.00044  -0.00015  -0.00059   1.93285
    A5        1.58721  -0.00006  -0.00024  -0.00012  -0.00036   1.58685
    A6        1.92167  -0.00001  -0.00042  -0.00018  -0.00061   1.92106
    A7        2.12448   0.00001  -0.00003   0.00007   0.00004   2.12451
    A8        1.92432  -0.00001  -0.00033  -0.00012  -0.00045   1.92387
    A9        1.91490  -0.00002  -0.00030  -0.00019  -0.00049   1.91442
   A10        1.92285   0.00002   0.00027   0.00020   0.00047   1.92332
   A11        1.91310   0.00002   0.00036   0.00015   0.00051   1.91361
   A12        1.58967  -0.00004   0.00003  -0.00017  -0.00014   1.58953
   A13        1.47810   0.00007   0.00046   0.00015   0.00060   1.47870
   A14        1.62822   0.00003  -0.00025   0.00014  -0.00011   1.62811
    D1       -1.93789  -0.00004  -0.00084  -0.00039  -0.00123  -1.93911
    D2        1.95396  -0.00002  -0.00044  -0.00038  -0.00082   1.95314
    D3       -0.00005   0.00001   0.00019  -0.00011   0.00008   0.00004
    D4        1.94497   0.00007   0.00105   0.00063   0.00168   1.94665
    D5        0.00005  -0.00001  -0.00020   0.00011  -0.00009  -0.00004
    D6       -1.96468   0.00002   0.00045   0.00035   0.00080  -1.96388
    D7        1.94622  -0.00004  -0.00055  -0.00019  -0.00074   1.94548
    D8       -1.94394  -0.00002  -0.00064  -0.00002  -0.00066  -1.94459
    D9        0.00005  -0.00001  -0.00019   0.00011  -0.00008  -0.00004
   D10       -1.95481   0.00004   0.00059   0.00012   0.00070  -1.95410
   D11        1.95282   0.00002   0.00056   0.00006   0.00063   1.95345
   D12       -0.00005   0.00001   0.00020  -0.00011   0.00009   0.00004
         Item               Value     Threshold  Converged?
 Maximum Force            0.000128     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.004833     0.001800     NO 
 RMS     Displacement     0.001120     0.001200     YES
 Predicted change in Energy=-4.993733D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.257860    0.533649   -0.189810
      2         13           0        1.997719   -0.245166   -0.242001
      3         17           0       -1.810758    2.549838   -0.314361
      4         17           0        3.410252    1.291126   -0.400294
      5         17           0        2.561625   -2.260571   -0.218238
      6         35           0        0.421991    0.225864    1.617187
      7         35           0       -2.815502   -1.124453   -0.133268
      8         17           0        0.329052    0.072927   -1.794400
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.347846   0.000000
     3  Cl   2.094332   4.724594   0.000000
     4  Cl   4.733851   2.092964   5.371283   0.000000
     5  Cl   4.732541   2.092943   6.501309   3.656209   0.000000
     6  Br   2.486337   2.482211   3.757247   3.759616   3.758880
     7  Br   2.275687   4.894085   3.813492   6.683288   5.496497
     8  Cl   2.303316   2.301211   3.592268   3.594625   3.593589
                    6          7          8
     6  Br   0.000000
     7  Br   3.920308   0.000000
     8  Cl   3.416278   3.752507   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       -1.274497    0.521766   -0.193125
      2         13           0        1.985537   -0.238406   -0.242015
      3         17           0       -1.839417    2.533319   -0.337168
      4         17           0        3.388791    1.304484   -0.417708
      5         17           0        2.561326   -2.250123   -0.198778
      6         35           0        0.409542    0.242044    1.614536
      7         35           0       -2.822277   -1.144801   -0.117751
      8         17           0        0.312960    0.054251   -1.795209
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5550040      0.2691458      0.2381629
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 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,   336 primitive gaussians,   130 cartesian basis functions
    54 alpha electrons       54 beta electrons
       nuclear repulsion energy       790.8199728063 Hartrees.



 Warning!  Br atom    6 may be hypervalent but has no d functions.
 Warning!  Br atom    7 may be hypervalent but has no d functions.



 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     693 LenP2D=    4115.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (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=37523829.
 SCF Done:  E(RB3LYP) =  -2352.41109944     A.U. after    7 cycles
             Convg  =    0.3463D-08             -V/T =  2.0097
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     741 NPrTT=    6757 LenC2=     693 LenP2D=    4115.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 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          -0.000015369    0.000024285    0.000009473
      2       13           0.000033592   -0.000030386   -0.000008870
      3       17           0.000002891   -0.000017681   -0.000003195
      4       17          -0.000014366   -0.000003734    0.000006082
      5       17          -0.000006493    0.000014897   -0.000004611
      6       35          -0.000008525   -0.000002011   -0.000022721
      7       35          -0.000002095    0.000003023   -0.000007689
      8       17           0.000010364    0.000011607    0.000031531
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000033592 RMS     0.000015575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000035103 RMS     0.000013862
 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 -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6    7
 DE= -5.46D-07 DEPred=-4.99D-07 R= 1.09D+00
 Trust test= 1.09D+00 RLast= 4.36D-03 DXMaxT set to 5.05D-01
 ITU=  0  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.03943   0.07128   0.07510   0.07851
     Eigenvalues ---    0.12504   0.13412   0.13600   0.13741   0.13761
     Eigenvalues ---    0.13876   0.14956   0.16356   0.17097   0.18309
     Eigenvalues ---    0.20712   0.20808   0.23665
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-1.58646161D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29808   -0.49514    0.19550    0.00255   -0.00099
 Iteration  1 RMS(Cart)=  0.00018220 RMS(Int)=  0.00000009
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        3.95771  -0.00002  -0.00019   0.00006  -0.00013   3.95759
    R2        4.69850  -0.00001  -0.00014   0.00002  -0.00012   4.69838
    R3        4.30042   0.00000   0.00003  -0.00001   0.00002   4.30044
    R4        4.35264   0.00000   0.00016  -0.00002   0.00014   4.35278
    R5        3.95513  -0.00001  -0.00012   0.00005  -0.00006   3.95507
    R6        3.95509  -0.00002  -0.00015   0.00004  -0.00011   3.95498
    R7        4.69070   0.00000  -0.00012   0.00017   0.00005   4.69075
    R8        4.34866  -0.00001   0.00002  -0.00005  -0.00002   4.34864
    A1        1.91852   0.00002   0.00014   0.00008   0.00022   1.91874
    A2        2.12024  -0.00001  -0.00005  -0.00001  -0.00006   2.12017
    A3        1.91030   0.00000   0.00005  -0.00004   0.00001   1.91030
    A4        1.93285   0.00001  -0.00001   0.00002   0.00001   1.93286
    A5        1.58685  -0.00003  -0.00011  -0.00009  -0.00020   1.58665
    A6        1.92106   0.00001  -0.00003   0.00001  -0.00002   1.92104
    A7        2.12451   0.00001   0.00005   0.00006   0.00011   2.12462
    A8        1.92387   0.00000  -0.00003  -0.00004  -0.00007   1.92380
    A9        1.91442  -0.00001  -0.00008  -0.00004  -0.00012   1.91430
   A10        1.92332   0.00001   0.00007   0.00005   0.00012   1.92344
   A11        1.91361   0.00001   0.00003   0.00004   0.00007   1.91368
   A12        1.58953  -0.00003  -0.00008  -0.00012  -0.00020   1.58933
   A13        1.47870   0.00003   0.00014   0.00007   0.00020   1.47890
   A14        1.62811   0.00004   0.00006   0.00014   0.00019   1.62830
    D1       -1.93911   0.00001  -0.00004   0.00003  -0.00001  -1.93912
    D2        1.95314  -0.00001  -0.00009  -0.00005  -0.00014   1.95299
    D3        0.00004   0.00000  -0.00001  -0.00003  -0.00005  -0.00001
    D4        1.94665   0.00001   0.00013   0.00008   0.00021   1.94686
    D5       -0.00004   0.00000   0.00002   0.00003   0.00005   0.00001
    D6       -1.96388   0.00000   0.00008   0.00004   0.00012  -1.96377
    D7        1.94548  -0.00002  -0.00011  -0.00006  -0.00017   1.94531
    D8       -1.94459   0.00001   0.00000   0.00003   0.00003  -1.94457
    D9       -0.00004   0.00000   0.00001   0.00003   0.00005   0.00001
   D10       -1.95410   0.00001   0.00006   0.00006   0.00013  -1.95397
   D11        1.95345   0.00000   0.00004  -0.00002   0.00001   1.95347
   D12        0.00004   0.00000  -0.00002  -0.00003  -0.00005  -0.00001
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.000508     0.001800     YES
 RMS     Displacement     0.000182     0.001200     YES
 Predicted change in Energy=-2.016863D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,3)                  2.0943         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  2.4863         -DE/DX =    0.0                 !
 ! R3    R(1,7)                  2.2757         -DE/DX =    0.0                 !
 ! R4    R(1,8)                  2.3033         -DE/DX =    0.0                 !
 ! R5    R(2,4)                  2.093          -DE/DX =    0.0                 !
 ! R6    R(2,5)                  2.0929         -DE/DX =    0.0                 !
 ! R7    R(2,6)                  2.4822         -DE/DX =    0.0                 !
 ! R8    R(2,8)                  2.3012         -DE/DX =    0.0                 !
 ! A1    A(3,1,6)              109.9231         -DE/DX =    0.0                 !
 ! A2    A(3,1,7)              121.4806         -DE/DX =    0.0                 !
 ! A3    A(3,1,8)              109.4521         -DE/DX =    0.0                 !
 ! A4    A(6,1,7)              110.7443         -DE/DX =    0.0                 !
 ! A5    A(6,1,8)               90.9196         -DE/DX =    0.0                 !
 ! A6    A(7,1,8)              110.0687         -DE/DX =    0.0                 !
 ! A7    A(4,2,5)              121.7257         -DE/DX =    0.0                 !
 ! A8    A(4,2,6)              110.2298         -DE/DX =    0.0                 !
 ! A9    A(4,2,8)              109.6881         -DE/DX =    0.0                 !
 ! A10   A(5,2,6)              110.198          -DE/DX =    0.0                 !
 ! A11   A(5,2,8)              109.6418         -DE/DX =    0.0                 !
 ! A12   A(6,2,8)               91.0734         -DE/DX =    0.0                 !
 ! A13   A(1,6,2)               84.7232         -DE/DX =    0.0                 !
 ! A14   A(1,8,2)               93.2838         -DE/DX =    0.0                 !
 ! D1    D(3,1,6,2)           -111.1031         -DE/DX =    0.0                 !
 ! D2    D(7,1,6,2)            111.9066         -DE/DX =    0.0                 !
 ! D3    D(8,1,6,2)              0.0021         -DE/DX =    0.0                 !
 ! D4    D(3,1,8,2)            111.5348         -DE/DX =    0.0                 !
 ! D5    D(6,1,8,2)             -0.0022         -DE/DX =    0.0                 !
 ! D6    D(7,1,8,2)           -112.5223         -DE/DX =    0.0                 !
 ! D7    D(4,2,6,1)            111.4681         -DE/DX =    0.0                 !
 ! D8    D(5,2,6,1)           -111.4171         -DE/DX =    0.0                 !
 ! D9    D(8,2,6,1)             -0.0021         -DE/DX =    0.0                 !
 ! D10   D(4,2,8,1)           -111.9618         -DE/DX =    0.0                 !
 ! D11   D(5,2,8,1)            111.9245         -DE/DX =    0.0                 !
 ! D12   D(6,2,8,1)              0.0022         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         13           0       -1.257860    0.533649   -0.189810
      2         13           0        1.997719   -0.245166   -0.242001
      3         17           0       -1.810758    2.549838   -0.314361
      4         17           0        3.410252    1.291126   -0.400294
      5         17           0        2.561625   -2.260571   -0.218238
      6         35           0        0.421991    0.225864    1.617187
      7         35           0       -2.815502   -1.124453   -0.133268
      8         17           0        0.329052    0.072927   -1.794400
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Al   0.000000
     2  Al   3.347846   0.000000
     3  Cl   2.094332   4.724594   0.000000
     4  Cl   4.733851   2.092964   5.371283   0.000000
     5  Cl   4.732541   2.092943   6.501309   3.656209   0.000000
     6  Br   2.486337   2.482211   3.757247   3.759616   3.758880
     7  Br   2.275687   4.894085   3.813492   6.683288   5.496497
     8  Cl   2.303316   2.301211   3.592268   3.594625   3.593589
                    6          7          8
     6  Br   0.000000
     7  Br   3.920308   0.000000
     8  Cl   3.416278   3.752507   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       -1.274497    0.521766   -0.193125
      2         13           0        1.985537   -0.238406   -0.242015
      3         17           0       -1.839417    2.533319   -0.337168
      4         17           0        3.388791    1.304484   -0.417708
      5         17           0        2.561326   -2.250123   -0.198778
      6         35           0        0.409542    0.242044    1.614536
      7         35           0       -2.822277   -1.144801   -0.117751
      8         17           0        0.312960    0.054251   -1.795209
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5550040      0.2691458      0.2381629

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

            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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -101.59197-101.53749-101.53708-101.53698 -56.16140
 Alpha  occ. eigenvalues --  -56.16106  -9.52764  -9.47126  -9.47084  -9.47076
 Alpha  occ. eigenvalues --   -7.28576  -7.28468  -7.28131  -7.23090  -7.23048
 Alpha  occ. eigenvalues --   -7.23040  -7.22620  -7.22600  -7.22580  -7.22571
 Alpha  occ. eigenvalues --   -7.22559  -7.22551  -4.25042  -4.24904  -2.80435
 Alpha  occ. eigenvalues --   -2.80359  -2.80322  -2.80232  -2.80175  -2.80028
 Alpha  occ. eigenvalues --   -0.90104  -0.84317  -0.83838  -0.83121  -0.82859
 Alpha  occ. eigenvalues --   -0.77972  -0.50589  -0.49659  -0.44597  -0.43211
 Alpha  occ. eigenvalues --   -0.42671  -0.40575  -0.39825  -0.39202  -0.38527
 Alpha  occ. eigenvalues --   -0.36605  -0.35884  -0.35621  -0.35052  -0.34867
 Alpha  occ. eigenvalues --   -0.34403  -0.33880  -0.32220  -0.31884
 Alpha virt. eigenvalues --   -0.06710  -0.05432  -0.03098   0.01313   0.01840
 Alpha virt. eigenvalues --    0.02906   0.02972   0.04922   0.08647   0.11694
 Alpha virt. eigenvalues --    0.13434   0.14710   0.15640   0.17578   0.18226
 Alpha virt. eigenvalues --    0.20601   0.29663   0.32481   0.33239   0.33570
 Alpha virt. eigenvalues --    0.33705   0.34491   0.36734   0.39390   0.39702
 Alpha virt. eigenvalues --    0.43021   0.43556   0.44021   0.46708   0.47135
 Alpha virt. eigenvalues --    0.49452   0.50941   0.51698   0.53547   0.53894
 Alpha virt. eigenvalues --    0.56053   0.57060   0.58873   0.59651   0.60949
 Alpha virt. eigenvalues --    0.61462   0.62796   0.64016   0.64573   0.65286
 Alpha virt. eigenvalues --    0.66665   0.68793   0.74487   0.81034   0.82830
 Alpha virt. eigenvalues --    0.83893   0.85056   0.85181   0.85418   0.85528
 Alpha virt. eigenvalues --    0.85964   0.87226   0.91796   0.92490   0.93951
 Alpha virt. eigenvalues --    0.96243   0.97546   1.00933   1.05252   1.09475
 Alpha virt. eigenvalues --    1.23095   1.24788   1.27599  19.27187  19.58426
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  Al  11.308545  -0.041196   0.413485  -0.004093  -0.004022   0.216798
     2  Al  -0.041196  11.287628  -0.004827   0.418383   0.417743   0.220301
     3  Cl   0.413485  -0.004827  16.829458   0.000043  -0.000002  -0.017853
     4  Cl  -0.004093   0.418383   0.000043  16.823017  -0.017311  -0.017777
     5  Cl  -0.004022   0.417743  -0.000002  -0.017311  16.822955  -0.017891
     6  Br   0.216798   0.220301  -0.017853  -0.017777  -0.017891   6.802544
     7  Br   0.443719  -0.002384  -0.017211  -0.000002   0.000021  -0.017962
     8  Cl   0.191402   0.196560  -0.018471  -0.018328  -0.018468  -0.048789
              7          8
     1  Al   0.443719   0.191402
     2  Al  -0.002384   0.196560
     3  Cl  -0.017211  -0.018471
     4  Cl  -0.000002  -0.018328
     5  Cl   0.000021  -0.018468
     6  Br  -0.017962  -0.048789
     7  Br   6.761961  -0.018350
     8  Cl  -0.018350  16.896854
 Mulliken atomic charges:
              1
     1  Al   0.475361
     2  Al   0.507791
     3  Cl  -0.184622
     4  Cl  -0.183933
     5  Cl  -0.183025
     6  Br  -0.119371
     7  Br  -0.149791
     8  Cl  -0.162410
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.475361
     2  Al   0.507791
     3  Cl  -0.184622
     4  Cl  -0.183933
     5  Cl  -0.183025
     6  Br  -0.119371
     7  Br  -0.149791
     8  Cl  -0.162410
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=           3152.3847
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.1131    Y=              0.0673    Z=             -0.0435  Tot=              0.1386
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -116.2283   YY=           -114.3330   ZZ=           -103.5557
   XY=              0.2115   XZ=              0.3043   YZ=              0.5662
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.8559   YY=             -2.9607   ZZ=              7.8166
   XY=              0.2115   XZ=              0.3043   YZ=              0.5662
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -90.4057  YYY=            -34.6095  ZZZ=             48.6389  XYY=            -30.2221
  XXY=            -11.2547  XXZ=             21.1855  XZZ=            -26.3925  YZZ=            -10.2214
  YYZ=             19.2203  XYZ=             -0.1727
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3051.0715 YYYY=          -1300.6821 ZZZZ=           -635.7228 XXXY=            117.5486
 XXXZ=             41.7117 YYYX=            138.7906 YYYZ=             17.5570 ZZZX=             32.4166
 ZZZY=             18.7649 XXYY=           -733.8989 XXZZ=           -583.4197 YYZZ=           -327.4013
 XXYZ=              8.2422 YYXZ=             10.7558 ZZXY=             33.8553
 N-N= 7.908199728063D+02 E-N=-7.165695024076D+03  KE= 2.329887251410D+03
 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013\
 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 Op
 timization4 GEN\\0,1\Al,-1.2578603005,0.5336491819,-0.189809883\Al,1.9
 977189523,-0.2451663902,-0.2420013146\Cl,-1.8107582189,2.5498384119,-0
 .3143613317\Cl,3.4102516518,1.2911256851,-0.4002939388\Cl,2.5616248871
 ,-2.2605710792,-0.2182380461\Br,0.4219909835,0.2258639261,1.6171871876
 \Br,-2.8155024252,-1.124453148,-0.133267856\Cl,0.3290524699,0.07292741
 24,-1.7943998174\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4110994\
 RMSD=3.463e-09\RMSF=1.558e-05\Dipole=0.0446764,0.0263681,-0.0168002\Qu
 adrupole=-3.6089861,-2.2107093,5.8196954,0.162758,0.2172591,0.3391783\
 PG=C01 [X(Al2Br2Cl4)]\\@


 "PERFECTION IS NOT AN ACCIDENT"
         --  EAGLE ELECTRIC MANUFACTURING CO.,INC. NY
 Job cpu time:  0 days  0 hours  4 minutes  2.7 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Tue Feb 26 14:25:02 2013.