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Gamess-US input/output files

Note! A basis set library exists, but it does not contain Dunning's correlation consistent, polarized valence, basis sets (which are used in the current example).


Input file: xxxx.inp

$CONTRL SCFTYP=RHF ISPHER=1 $END
$DATA
Thiophene molecule
CNV      2

SULPHUR    16.0    0.000000    0.000000    1.198638
 S  11
  1        110800.0000         0.2476350000E-03
  2        16610.00000         0.1920260000E-02
  3        3781.000000         0.9961920000E-02
  4        1071.000000         0.4029750000E-01
  5        349.8000000         0.1286040000    
  6        126.3000000         0.3034800000    
  7        49.26000000         0.4214320000    
  8        20.16000000         0.2307810000    
  9        5.720000000         0.1789710000E-01
 10        2.182000000        -0.2975160000E-02
 11       0.4327000000         0.8495220000E-03
 S  11
  1        110800.0000        -0.6870390000E-04
  2        16610.00000        -0.5276810000E-03
  3        3781.000000        -0.2796710000E-02
  4        1071.000000        -0.1126510000E-01
  5        349.8000000        -0.3888340000E-01
  6        126.3000000        -0.9950250000E-01
  7        49.26000000        -0.1997400000    
  8        20.16000000        -0.1233600000    
  9        5.720000000         0.5131940000    
 10        2.182000000         0.6071200000    
 11       0.4327000000         0.3967530000E-01
 S  11
  1        110800.0000         0.1990770000E-04
  2        16610.00000         0.1534830000E-03
  3        3781.000000         0.8095030000E-03
  4        1071.000000         0.3289740000E-02
  5        349.8000000         0.1129670000E-01
  6        126.3000000         0.2963850000E-01
  7        49.26000000         0.5998510000E-01
  8        20.16000000         0.4132480000E-01
  9        5.720000000        -0.2074740000    
 10        2.182000000        -0.3928890000    
 11       0.4327000000         0.6328400000    
 S   1
  1       0.1570000000          1.000000000    
 P   7
  1        399.7000000         0.4475410000E-02
  2        94.19000000         0.3417080000E-01
  3        29.75000000         0.1442500000    
  4        10.77000000         0.3539280000    
  5        4.119000000         0.4590850000    
  6        1.625000000         0.2063830000    
  7       0.4726000000         0.1021410000E-01
 P   7
  1        399.7000000        -0.1162510000E-02
  2        94.19000000        -0.8656640000E-02
  3        29.75000000        -0.3908860000E-01
  4        10.77000000        -0.9346250000E-01
  5        4.119000000        -0.1479940000    
  6        1.625000000         0.3019040000E-01
  7       0.4726000000         0.5615730000    
 P   1
  1       0.1407000000          1.000000000    
 D   1
  1       0.4790000000          1.000000000    

CARBON     6.0    0.000000    1.243024   -0.010683
 S   8
  1        6665.000000         0.6920000000E-03
  2        1000.000000         0.5329000000E-02
  3        228.0000000         0.2707700000E-01
  4        64.71000000         0.1017180000    
  5        21.06000000         0.2747400000    
  6        7.495000000         0.4485640000    
  7        2.797000000         0.2850740000    
  8       0.5215000000         0.1520400000E-01
 S   8
  1        6665.000000        -0.1460000000E-03
  2        1000.000000        -0.1154000000E-02
  3        228.0000000        -0.5725000000E-02
  4        64.71000000        -0.2331200000E-01
  5        21.06000000        -0.6395500000E-01
  6        7.495000000        -0.1499810000    
  7        2.797000000        -0.1272620000    
  8       0.5215000000         0.5445290000    
 S   1
  1       0.1596000000          1.000000000    
 P   3
  1        9.439000000         0.3810900000E-01
  2        2.002000000         0.2094800000    
  3       0.5456000000         0.5085570000    
 P   1
  1       0.1517000000          1.000000000    
 D   1
  1       0.5500000000          1.000000000    

CARBON     6.0    0.000000    0.715224   -1.272668
 S   8
  1        6665.000000         0.6920000000E-03
  2        1000.000000         0.5329000000E-02
  3        228.0000000         0.2707700000E-01
  4        64.71000000         0.1017180000    
  5        21.06000000         0.2747400000    
  6        7.495000000         0.4485640000    
  7        2.797000000         0.2850740000    
  8       0.5215000000         0.1520400000E-01
 S   8
  1        6665.000000        -0.1460000000E-03
  2        1000.000000        -0.1154000000E-02
  3        228.0000000        -0.5725000000E-02
  4        64.71000000        -0.2331200000E-01
  5        21.06000000        -0.6395500000E-01
  6        7.495000000        -0.1499810000    
  7        2.797000000        -0.1272620000    
  8       0.5215000000         0.5445290000    
 S   1
  1       0.1596000000          1.000000000    
 P   3
  1        9.439000000         0.3810900000E-01
  2        2.002000000         0.2094800000    
  3       0.5456000000         0.5085570000    
 P   1
  1       0.1517000000          1.000000000    
 D   1
  1       0.5500000000          1.000000000    

HYDROGEN     1.0    0.000000    1.319531   -2.173349
 S   3
  1        13.01000000         0.1968500000E-01
  2        1.962000000         0.1379770000    
  3       0.4446000000         0.4781480000    
 S   1
  1       0.1220000000          1.000000000    
 P   1
  1       0.7270000000          1.000000000    

HYDROGEN     1.0    0.000000    2.283992    0.284349
 S   3
  1        13.01000000         0.1968500000E-01
  2        1.962000000         0.1379770000    
  3       0.4446000000         0.4781480000    
 S   1
  1       0.1220000000          1.000000000    
 P   1
  1       0.7270000000          1.000000000    

 $END


Output file: xxxx.out

----- GAMESS execution script -----
This job is running on host mozart
under operating system Linux at Wed Mar 8 21:22:04 CET 2006
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem           1K-blocks      Used Available Use% Mounted on
/dev/lxvm/scratch    2293823488 560883812 1732939676  25% /scratch

 Distributed Data Interface kickoff program.
 Initiating 4 compute processes on 1 nodes to run the following command:
 /usr/local/chem/gamess/Mar06/gamess/gamess.01.x SC4H4 

          ******************************************************
          *         GAMESS VERSION = 27 JUN 2005 (R5)          *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          **************** LINUX-ITANIUM VERSION ***************

     SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
     AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
     CONTRIBUTIONS TO THE CODE:
     IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
     PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
     MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF,
     BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG,
     TETSUYA TAKETSUGU, SIMON WEBB.

     ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
          NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI
     UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH
     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
          OLIVIER QUINET, BENOIT CHAMPAGNE
     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
     INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN

 PARALLEL VERSION RUNNING ON     4 PROCESSORS IN     1 NODES.

 EXECUTION OF GAMESS BEGUN Wed Mar  8 21:22:04 2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=RHF ISPHER=1 $END                                               
 INPUT CARD> $DATA                                                                          
 INPUT CARD>Thiophene molecule                                                              
 INPUT CARD>CNV      2                                                                      
 INPUT CARD>                                                                                
 INPUT CARD>SULPHUR    16.0    0.000000    0.000000    1.198638                             
 INPUT CARD> S  11                                                                          
 INPUT CARD>  1        110800.0000         0.2476350000E-03                                 
 INPUT CARD>  2        16610.00000         0.1920260000E-02                                 
 INPUT CARD>  3        3781.000000         0.9961920000E-02                                 
 INPUT CARD>  4        1071.000000         0.4029750000E-01                                 
 INPUT CARD>  5        349.8000000         0.1286040000                                     
 INPUT CARD>  6        126.3000000         0.3034800000                                     
 INPUT CARD>  7        49.26000000         0.4214320000                                     
 INPUT CARD>  8        20.16000000         0.2307810000                                     
 INPUT CARD>  9        5.720000000         0.1789710000E-01                                 
 INPUT CARD> 10        2.182000000        -0.2975160000E-02                                 
 INPUT CARD> 11       0.4327000000         0.8495220000E-03                                 
 INPUT CARD> S  11                                                                          
 INPUT CARD>  1        110800.0000        -0.6870390000E-04                                 
 INPUT CARD>  2        16610.00000        -0.5276810000E-03                                 
 INPUT CARD>  3        3781.000000        -0.2796710000E-02                                 
 INPUT CARD>  4        1071.000000        -0.1126510000E-01                                 
 INPUT CARD>  5        349.8000000        -0.3888340000E-01                                 
 INPUT CARD>  6        126.3000000        -0.9950250000E-01                                 
 INPUT CARD>  7        49.26000000        -0.1997400000                                     
 INPUT CARD>  8        20.16000000        -0.1233600000                                     
 INPUT CARD>  9        5.720000000         0.5131940000                                     
 INPUT CARD> 10        2.182000000         0.6071200000                                     
 INPUT CARD> 11       0.4327000000         0.3967530000E-01                                 
 INPUT CARD> S  11                                                                          
 INPUT CARD>  1        110800.0000         0.1990770000E-04                                 
 INPUT CARD>  2        16610.00000         0.1534830000E-03                                 
 INPUT CARD>  3        3781.000000         0.8095030000E-03                                 
 INPUT CARD>  4        1071.000000         0.3289740000E-02                                 
 INPUT CARD>  5        349.8000000         0.1129670000E-01                                 
 INPUT CARD>  6        126.3000000         0.2963850000E-01                                 
 INPUT CARD>  7        49.26000000         0.5998510000E-01                                 
 INPUT CARD>  8        20.16000000         0.4132480000E-01                                 
 INPUT CARD>  9        5.720000000        -0.2074740000                                     
 INPUT CARD> 10        2.182000000        -0.3928890000                                     
 INPUT CARD> 11       0.4327000000         0.6328400000                                     
 INPUT CARD> S   1                                                                          
 INPUT CARD>  1       0.1570000000          1.000000000                                     
 INPUT CARD> P   7                                                                          
 INPUT CARD>  1        399.7000000         0.4475410000E-02                                 
 INPUT CARD>  2        94.19000000         0.3417080000E-01                                 
 INPUT CARD>  3        29.75000000         0.1442500000                                     
 INPUT CARD>  4        10.77000000         0.3539280000                                     
 INPUT CARD>  5        4.119000000         0.4590850000                                     

 ..... DONE SETTING UP THE RUN .....
    1000000 WORDS OF MEMORY AVAILABLE


     RUN TITLE
     ---------
 Thiophene molecule                                                              

 THE POINT GROUP OF THE MOLECULE IS CNV     
 THE ORDER OF THE PRINCIPAL AXIS IS     2
 *** WARNING! ATOM   1 SHELL    1 TYPE S HAS NORMALIZATION   0.99998427
 *** WARNING! ATOM   1 SHELL    2 TYPE S HAS NORMALIZATION   0.99699914
 *** WARNING! ATOM   1 SHELL    3 TYPE S HAS NORMALIZATION   1.84235668
 *** WARNING! ATOM   1 SHELL    5 TYPE P HAS NORMALIZATION   0.99999404
 *** WARNING! ATOM   1 SHELL    6 TYPE P HAS NORMALIZATION   1.73454334
 *** WARNING! ATOM   2 SHELL    9 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   2 SHELL   10 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   2 SHELL   12 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   4 SHELL   21 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   4 SHELL   22 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   4 SHELL   24 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   6 SHELL   33 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM   8 SHELL   39 TYPE S HAS NORMALIZATION   1.70173870

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 SULPHUR    16.0     0.0000000000        0.0000000000        2.2650973785
 CARBON      6.0     0.0000000000       -2.3489747562       -0.0201879427
 CARBON      6.0     0.0000000000        2.3489747562       -0.0201879427
 CARBON      6.0     0.0000000000       -1.3515773798       -2.4049937933
 CARBON      6.0     0.0000000000        1.3515773798       -2.4049937933
 HYDROGEN    1.0     0.0000000000       -2.4935520223       -4.1070340857
 HYDROGEN    1.0     0.0000000000        2.4935520223       -4.1070340857
 HYDROGEN    1.0     0.0000000000       -4.3161190381        0.5373416949
 HYDROGEN    1.0     0.0000000000        4.3161190381        0.5373416949

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    SULPHUR        CARBON         CARBON         CARBON    

  1  SULPHUR         0.0000000      1.7342335 *    1.7342335 *    2.5727220 *  
  2  CARBON          1.7342335 *    0.0000000      2.4860480 *    1.3679104 *  
  3  CARBON          1.7342335 *    2.4860480 *    0.0000000      2.3296655 *  
  4  CARBON          2.5727220 *    1.3679104 *    2.3296655 *    0.0000000    
  5  CARBON          2.5727220 *    2.3296655 *    1.3679104 *    1.4304480 *  
  6  HYDROGEN        3.6209748      2.1640188 *    3.3531794      1.0846258 *  
  7  HYDROGEN        3.6209748      3.3531794      2.1640188 *    2.2251863 *  
  8  HYDROGEN        2.4601918 *    1.0819696 *    3.5393341      2.2102794 *  
  9  HYDROGEN        2.4601918 *    3.5393341      1.0819696 *    3.3792897    

                    CARBON         HYDROGEN       HYDROGEN       HYDROGEN  

  1  SULPHUR         2.5727220 *    3.6209748      3.6209748      2.4601918 *  
  2  CARBON          2.3296655 *    2.1640188 *    3.3531794      1.0819696 *  
  3  CARBON          1.3679104 *    3.3531794      2.1640188 *    3.5393341    
  4  CARBON          1.4304480 *    1.0846258 *    2.2251863 *    2.2102794 *  
  5  CARBON          0.0000000      2.2251863 *    1.0846258 *    3.3792897    
  6  HYDROGEN        2.2251863 *    0.0000000      2.6390620 *    2.6401637 *  
  7  HYDROGEN        1.0846258 *    2.6390620 *    0.0000000      4.3618411    
  8  HYDROGEN        3.3792897      2.6401637 *    4.3618411      0.0000000    
  9  HYDROGEN        2.2102794 *    4.3618411      2.6401637 *    4.5679840    

                    HYDROGEN  

  1  SULPHUR         2.4601918 *  
  2  CARBON          3.5393341    
  3  CARBON          1.0819696 *  
  4  CARBON          3.3792897    
  5  CARBON          2.2102794 *  
  6  HYDROGEN        4.3618411    
  7  HYDROGEN        2.6401637 *  
  8  HYDROGEN        4.5679840    
  9  HYDROGEN        0.0000000    

  * ... LESS THAN  3.000


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 SULPHUR   

      1   S       1        110800.0000000    0.000247631104
      1   S       2         16610.0000000    0.001920229785
      1   S       3          3781.0000000    0.009961763253
      1   S       4          1071.0000000    0.040296865935
      1   S       5           349.8000000    0.128601976468
      1   S       6           126.3000000    0.303475224866
      1   S       7            49.2600000    0.421425368939
      1   S       8            20.1600000    0.230777368755
      1   S       9             5.7200000    0.017896818396
      1   S      10             2.1820000   -0.002975113187
      1   S      11             0.4327000    0.000849508633

      2   S      12        110800.0000000   -0.000068497729
      2   S      13         16610.0000000   -0.000526097502
      2   S      14          3781.0000000   -0.002788317458
      2   S      15          1071.0000000   -0.011231294983
      2   S      16           349.8000000   -0.038766716261
      2   S      17           126.3000000   -0.099203906674
      2   S      18            49.2600000   -0.199140607714
      2   S      19            20.1600000   -0.122989813596
      2   S      20             5.7200000    0.511653975344
      2   S      21             2.1820000    0.605298116328
      2   S      22             0.4327000    0.039556239878

      3   S      23        110800.0000000    0.000036677084
      3   S      24         16610.0000000    0.000282770430
      3   S      25          3781.0000000    0.001491393257
      3   S      26          1071.0000000    0.006060874455
      3   S      27           349.8000000    0.020812550676
      3   S      28           126.3000000    0.054604688378
      3   S      29            49.2600000    0.110513949520
      3   S      30            20.1600000    0.076135021216
      3   S      31             5.7200000   -0.382241109253
      3   S      32             2.1820000   -0.723841672563
      3   S      33             0.4327000    1.165916999623

      4   S      34             0.1570000    1.000000000000

      5   P      35           399.7000000    0.004475383311
      5   P      36            94.1900000    0.034170596222
      5   P      37            29.7500000    0.144249139765
      5   P      38            10.7700000    0.353925889351
      5   P      39             4.1190000    0.459082262247
      5   P      40             1.6250000    0.206381769235
      5   P      41             0.4726000    0.010214039088

      6   P      42           399.7000000   -0.002016423974
      6   P      43            94.1900000   -0.015015317230
      6   P      44            29.7500000   -0.067800870671
      6   P      45            10.7700000   -0.162114756607
      6   P      46             4.1190000   -0.256702006572
      6   P      47             1.6250000    0.052366557152
      6   P      48             0.4726000    0.974072705222

      7   P      49             0.1407000    1.000000000000

      8   D      50             0.4790000    1.000000000000

 CARBON    

     15   S      51          6665.0000000    0.000691583963
     15   S      52          1000.0000000    0.005325796153
     15   S      53           228.0000000    0.027060721042
     15   S      54            64.7100000    0.101656846141
     15   S      55            21.0600000    0.274574823617
     15   S      56             7.4950000    0.448294318924
     15   S      57             2.7970000    0.284902610715
     15   S      58             0.5215000    0.015194859206

     16   S      59          6665.0000000   -0.000293269653
     16   S      60          1000.0000000   -0.002318035474
     16   S      61           228.0000000   -0.011499786039
     16   S      62            64.7100000   -0.046826727010
     16   S      63            21.0600000   -0.128466168750
     16   S      64             7.4950000   -0.301266272463
     16   S      65             2.7970000   -0.255630702330
     16   S      66             0.5215000    1.093793361012

     17   S      67             0.1596000    1.000000000000

     18   P      68             9.4390000    0.056979251590
     18   P      69             2.0020000    0.313207211501
     18   P      70             0.5456000    0.760376741738

     19   P      71             0.1517000    1.000000000000

     20   D      72             0.5500000    1.000000000000

 CARBON    

     27   S      73          6665.0000000    0.000691583963
     27   S      74          1000.0000000    0.005325796153
     27   S      75           228.0000000    0.027060721042
     27   S      76            64.7100000    0.101656846141
     27   S      77            21.0600000    0.274574823617
     27   S      78             7.4950000    0.448294318924
     27   S      79             2.7970000    0.284902610715
     27   S      80             0.5215000    0.015194859206

     28   S      81          6665.0000000   -0.000293269653
     28   S      82          1000.0000000   -0.002318035474
     28   S      83           228.0000000   -0.011499786039
     28   S      84            64.7100000   -0.046826727010
     28   S      85            21.0600000   -0.128466168750
     28   S      86             7.4950000   -0.301266272463
     28   S      87             2.7970000   -0.255630702330
     28   S      88             0.5215000    1.093793361012

     29   S      89             0.1596000    1.000000000000

     30   P      90             9.4390000    0.056979251590
     30   P      91             2.0020000    0.313207211501
     30   P      92             0.5456000    0.760376741738

     31   P      93             0.1517000    1.000000000000

     32   D      94             0.5500000    1.000000000000

 HYDROGEN  

     36   S      95            13.0100000    0.033498726390
     36   S      96             1.9620000    0.234800801174
     36   S      97             0.4446000    0.813682957883

     37   S      98             0.1220000    1.000000000000

     38   P      99             0.7270000    1.000000000000

 HYDROGEN  

     42   S     100            13.0100000    0.033498726390
     42   S     101             1.9620000    0.234800801174
     42   S     102             0.4446000    0.813682957883

     43   S     103             0.1220000    1.000000000000

     44   P     104             0.7270000    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =   44
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   99
 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
 NUMBER OF ELECTRONS                          =   44
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   22
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   22
 TOTAL NUMBER OF ATOMS                        =    9
 THE NUCLEAR REPULSION ENERGY IS      201.7381377950

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=       1     NOSYM =       0     MAXIT =      30     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
 NPRINT=       7     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=     1000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   4 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=     1000000 WORDS.
 TIMLIM=      525600.00 MINUTES, OR   365.00 DAYS.
 PARALL= T  BALTYP=  NXTVAL  KDIAG=    0  COREFL= F

          ----------------
          PROPERTIES INPUT
          ----------------

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0
          EXTRAPOLATION IN EFFECT
          SOSCF IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=   1  99   2   1

     -------------------------------
     INTEGRAL TRANSFORMATION OPTIONS
     -------------------------------
     NWORD  =       0     CUTOFF = 1.0E-09
     MPTRAN =       0     DIRTRF =       F
     AOINTS =DUP     

          ----------------------
          INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       T

     ------------------------------------------
     THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
     ------------------------------------------

 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS   94

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A1  =   37     A2  =   11     B1  =   14     B2  =   32

 ..... DONE SETTING UP THE RUN .....
 ON NODE 0, STEP CPU TIME =     0.04 TOTAL CPU TIME =        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS 100.00%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 ON NODE 0, STEP CPU TIME =     0.02 TOTAL CPU TIME =        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS 100.00%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =HUCKEL            NORB  =       0          NORDER=       0
          MIX   =       F          PRTMO =       F          PUNMO =       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
          SYMDEN=       F          PURIFY=       F

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES     82467 WORDS.

 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
 NUMBER OF CARTESIAN ATOMIC ORBITALS=         99
 NUMBER OF SPHERICAL CONTAMINANTS DROPPED=     5
 NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
 TOTAL NUMBER OF MOS IN VARIATION SPACE=      94

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    22 ORBITALS ARE OCCUPIED (    9 CORE ORBITALS).
    10=A1      11=B2      12=A1      13=A1      14=B2      15=A1      16=B1  
    17=B2      18=A1      19=B2      20=A2      21=B1      22=A1      23=B1  
    24=A2      25=B2      26=A1      27=B2      28=A1      29=A1      30=A1  
    31=A1      32=A1  
 ...... END OF INITIAL ORBITAL SELECTION ......
 ON NODE 0, STEP CPU TIME =     0.10 TOTAL CPU TIME =        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        1.0 SECONDS, CPU UTILIZATION IS  15.53%

                    ----------------------
                    AO INTEGRAL TECHNOLOGY
                    ----------------------
     S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
        KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
     S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
        KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
     S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
        ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
        SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
     S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
        MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).

          --------------------
          2 ELECTRON INTEGRALS
          --------------------

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   91386 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      4950 INTEGRALS, T=        0.01
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =    8
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =   42
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =  111
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC =  204
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC =  369
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 11  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 12  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 13  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 14  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 15  1  1  1 NREC =         1 INTLOC =  723
 II,JST,KST,LST = 16  1  1  1 NREC =         1 INTLOC = 1223
 II,JST,KST,LST = 17  1  1  1 NREC =         1 INTLOC = 1889
 II,JST,KST,LST = 18  1  1  1 NREC =         1 INTLOC = 2319
 II,JST,KST,LST = 19  1  1  1 NREC =         1 INTLOC = 5491
 II,JST,KST,LST = 20  1  1  1 NREC =         2 INTLOC = 2988
 II,JST,KST,LST = 21  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 22  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 23  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 24  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 25  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 26  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 27  1  1  1 NREC =         3 INTLOC =13437
 II,JST,KST,LST = 28  1  1  1 NREC =         4 INTLOC = 6641
 II,JST,KST,LST = 29  1  1  1 NREC =         5 INTLOC = 3328
 II,JST,KST,LST = 30  1  1  1 NREC =         5 INTLOC =10987
 II,JST,KST,LST = 31  1  1  1 NREC =         8 INTLOC = 7027
 II,JST,KST,LST = 32  1  1  1 NREC =        10 INTLOC =12668
 II,JST,KST,LST = 33  1  1  1 NREC =        25 INTLOC =11503
 II,JST,KST,LST = 34  1  1  1 NREC =        25 INTLOC =11503
 II,JST,KST,LST = 35  1  1  1 NREC =        25 INTLOC =11503
 II,JST,KST,LST = 36  1  1  1 NREC =        25 INTLOC =11503
 II,JST,KST,LST = 37  1  1  1 NREC =        27 INTLOC = 5330
 II,JST,KST,LST = 38  1  1  1 NREC =        29 INTLOC = 6250
 II,JST,KST,LST = 39  1  1  1 NREC =        38 INTLOC = 3157
 II,JST,KST,LST = 40  1  1  1 NREC =        38 INTLOC = 3157
 II,JST,KST,LST = 41  1  1  1 NREC =        38 INTLOC = 3157
 II,JST,KST,LST = 42  1  1  1 NREC =        38 INTLOC = 3157
 II,JST,KST,LST = 43  1  1  1 NREC =        41 INTLOC = 5529
 II,JST,KST,LST = 44  1  1  1 NREC =        46 INTLOC = 2906
 SCHWARZ INEQUALITY TEST SKIPPED      6299 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             3094444
        208 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 ON NODE 0, STEP CPU TIME =     0.88 TOTAL CPU TIME =        1.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        2.0 SECONDS, CPU UTILIZATION IS  51.61%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------

     NUCLEAR ENERGY =       201.7381377950
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=T
     DENSITY MATRIX CONV=  1.00E-05
     SOSCF WILL OPTIMIZE    1584 ORBITAL ROTATIONS, SOGTOL=   0.250
     MEMORY REQUIRED FOR RHF STEP=    106329 WORDS.

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0     -550.6885485468  -550.6885485468   0.183391656   0.000000000
          ---------------START SECOND ORDER SCF---------------
   2  1  0     -551.2682072121    -0.5796586653   0.135531805   0.051922472
   3  2  0     -551.3078486660    -0.0396414539   0.035727930   0.031621854
   4  3  0     -551.3195793268    -0.0117306607   0.014377016   0.005769075
   5  4  0     -551.3205348059    -0.0009554791   0.011127837   0.003305560
   6  5  0     -551.3207857872    -0.0002509813   0.004267505   0.001305029
   7  6  0     -551.3208317179    -0.0000459307   0.001202444   0.000341290
   8  7  0     -551.3208350037    -0.0000032858   0.000350050   0.000133656
   9  8  0     -551.3208353457    -0.0000003420   0.000075892   0.000035098
  10  9  0     -551.3208353721    -0.0000000263   0.000027282   0.000010443
  11 10  0     -551.3208353745    -0.0000000025   0.000005463   0.000003365
  12 11  0     -551.3208353747    -0.0000000002   0.000001635   0.000000629

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.7 SECONDS (       0.1 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)

 FINAL RHF ENERGY IS     -551.3208353747 AFTER  12 ITERATIONS

          ------------
          EIGENVECTORS
          ------------

                      1          2          3          4          5
                  -91.9784   -11.2669   -11.2669   -11.2438   -11.2429
                     A1         B2         A1         A1         B2  
    1  S  1  S    1.000039   0.000000  -0.000040  -0.000025   0.000000
    2  S  1  S    0.000187   0.000000  -0.000210  -0.000185   0.000000
    3  S  1  S    0.000211   0.000000  -0.000312  -0.000217   0.000000
    4  S  1  S   -0.001000   0.000000   0.002975   0.000204   0.000000
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000   0.000074   0.000000   0.000000   0.000022
    7  S  1  Z   -0.000066   0.000000  -0.000067   0.000019   0.000000
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000   0.000215   0.000000   0.000000   0.000073
   10  S  1  Z   -0.000012   0.000000  -0.000169   0.000038   0.000000
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000   0.000574   0.000000   0.000000  -0.000074
   13  S  1  Z    0.000291   0.000000  -0.001149  -0.000064   0.000000
   14  S  1 XX    0.000034   0.000000   0.000249  -0.000095   0.000000
   15  S  1 YY   -0.000008   0.000000  -0.000077  -0.000006   0.000000
   16  S  1 ZZ   -0.000026   0.000000  -0.000172   0.000101   0.000000
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.000212   0.000000   0.000000   0.000013
   20  C  2  S   -0.000018  -0.708226   0.708193  -0.021207  -0.020749
   21  C  2  S   -0.000039  -0.002867   0.002821  -0.000383  -0.000242
   22  C  2  S    0.000284   0.006188  -0.006236   0.002006   0.001947
   23  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   24  C  2  Y   -0.000013  -0.000111   0.000060  -0.000027  -0.000024
   25  C  2  Z   -0.000008  -0.000321   0.000246   0.000043   0.000008
   26  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   27  C  2  Y    0.000173   0.001151  -0.001162   0.000642   0.000743
   28  C  2  Z    0.000106  -0.000673   0.000205  -0.000956  -0.000774
   29  C  2 XX    0.000006   0.000297  -0.000353   0.000209   0.000325
   30  C  2 YY    0.000002  -0.000300   0.000398  -0.000141  -0.000258
   31  C  2 ZZ   -0.000008   0.000003  -0.000045  -0.000068  -0.000067
   32  C  2 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   34  C  2 YZ   -0.000044   0.000381  -0.000416   0.000106   0.000206
   35  C  3  S   -0.000018   0.708226   0.708193  -0.021207   0.020749
   36  C  3  S   -0.000039   0.002867   0.002821  -0.000383   0.000242
   37  C  3  S    0.000284  -0.006188  -0.006236   0.002006  -0.001947
   38  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  3  Y    0.000013  -0.000111  -0.000060   0.000027  -0.000024
   40  C  3  Z   -0.000008   0.000321   0.000246   0.000043  -0.000008
   41  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   42  C  3  Y   -0.000173   0.001151   0.001162  -0.000642   0.000743
   43  C  3  Z    0.000106   0.000673   0.000205  -0.000956   0.000774
   44  C  3 XX    0.000006  -0.000297  -0.000353   0.000209  -0.000325
   45  C  3 YY    0.000002   0.000300   0.000398  -0.000141   0.000258
   46  C  3 ZZ   -0.000008  -0.000003  -0.000045  -0.000068   0.000067
   47  C  3 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.000044   0.000381   0.000416  -0.000106   0.000206
   50  C  4  S   -0.000016  -0.020300   0.020583   0.708157   0.708492
   51  C  4  S   -0.000029   0.000161  -0.000305   0.002969   0.003316
   52  C  4  S    0.000014  -0.001695   0.001736  -0.005134  -0.008278
   53  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  4  Y    0.000002  -0.000017  -0.000051  -0.000021   0.000017
   55  C  4  Z   -0.000015   0.000050  -0.000013   0.000001   0.000033
   56  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   57  C  4  Y   -0.000045   0.000572  -0.000009   0.000237  -0.001603
   58  C  4  Z   -0.000014  -0.001358   0.001120  -0.000865  -0.001362
   59  C  4 XX   -0.000007  -0.000244   0.000148  -0.000194  -0.000694
   60  C  4 YY    0.000014   0.000012   0.000066  -0.000138   0.000279
   61  C  4 ZZ   -0.000008   0.000232  -0.000214   0.000332   0.000415
   62  C  4 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   64  C  4 YZ   -0.000004   0.000318  -0.000098   0.000115   0.000414
   65  C  5  S   -0.000016   0.020300   0.020583   0.708157  -0.708492
   66  C  5  S   -0.000029  -0.000161  -0.000305   0.002969  -0.003316
   67  C  5  S    0.000014   0.001695   0.001736  -0.005134   0.008278
   68  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   69  C  5  Y   -0.000002  -0.000017   0.000051   0.000021   0.000017
   70  C  5  Z   -0.000015  -0.000050  -0.000013   0.000001  -0.000033
   71  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   72  C  5  Y    0.000045   0.000572   0.000009  -0.000237  -0.001603
   73  C  5  Z   -0.000014   0.001358   0.001120  -0.000865   0.001362
   74  C  5 XX   -0.000007   0.000244   0.000148  -0.000194   0.000694
   75  C  5 YY    0.000014  -0.000012   0.000066  -0.000138  -0.000279
   76  C  5 ZZ   -0.000008  -0.000232  -0.000214   0.000332  -0.000415
   77  C  5 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   79  C  5 YZ    0.000004   0.000318   0.000098  -0.000115   0.000414
   80  H  6  S   -0.000006  -0.000241   0.000144  -0.000355  -0.000596
   81  H  6  S   -0.000005  -0.000217   0.000374   0.000780   0.000328
   82  H  6  X    0.000000   0.000000   0.000000   0.000000   0.000000
   83  H  6  Y    0.000006  -0.000110   0.000114  -0.000228  -0.000289
   84  H  6  Z    0.000000  -0.000130   0.000074  -0.000245  -0.000481
   85  H  7  S   -0.000006   0.000241   0.000144  -0.000355   0.000596
   86  H  7  S   -0.000005   0.000217   0.000374   0.000780  -0.000328
   87  H  7  X    0.000000   0.000000   0.000000   0.000000   0.000000
   88  H  7  Y   -0.000006  -0.000110  -0.000114   0.000228  -0.000289
   89  H  7  Z    0.000000   0.000130   0.000074  -0.000245   0.000481
   90  H  8  S   -0.000021   0.000452  -0.000484   0.000116   0.000216
   91  H  8  S    0.000044  -0.000476   0.000643   0.000287   0.000223
   92  H  8  X    0.000000   0.000000   0.000000   0.000000   0.000000
   93  H  8  Y   -0.000014   0.000410  -0.000409   0.000125   0.000161
   94  H  8  Z   -0.000019   0.000009   0.000046  -0.000010  -0.000008
   95  H  9  S   -0.000021  -0.000452  -0.000484   0.000116  -0.000216
   96  H  9  S    0.000044   0.000476   0.000643   0.000287  -0.000223
   97  H  9  X    0.000000   0.000000   0.000000   0.000000   0.000000
   98  H  9  Y    0.000014   0.000410   0.000409  -0.000125   0.000161
   99  H  9  Z   -0.000019  -0.000009   0.000046  -0.000010   0.000008

                      6          7          8          9         10
                   -8.9818    -6.6634    -6.6624    -6.6605    -1.1667
                     A1         B2         A1         B1         A1  
    1  S  1  S    0.000435   0.000000  -0.000010   0.000000   0.000286
    2  S  1  S    1.006273   0.000000   0.005818   0.000000  -0.003406
    3  S  1  S    0.004592   0.000000  -0.001431   0.000000   0.230554
    4  S  1  S   -0.019942   0.000000  -0.000182   0.000000   0.163209
    5  S  1  X    0.000000   0.000000   0.000000   0.999911   0.000000
    6  S  1  Y    0.000000   1.000164   0.000000   0.000000   0.000000
    7  S  1  Z   -0.006634   0.000000   0.999979   0.000000   0.007335
    8  S  1  X    0.000000   0.000000   0.000000  -0.001219   0.000000
    9  S  1  Y    0.000000   0.000827   0.000000   0.000000   0.000000
   10  S  1  Z   -0.001717   0.000000  -0.000306   0.000000  -0.085614
   11  S  1  X    0.000000   0.000000   0.000000  -0.000186   0.000000
   12  S  1  Y    0.000000  -0.000420   0.000000   0.000000   0.000000
   13  S  1  Z    0.005368   0.000000  -0.000082   0.000000  -0.022212
   14  S  1 XX    0.000295   0.000000   0.000329   0.000000  -0.022093
   15  S  1 YY   -0.000054   0.000000   0.000264   0.000000   0.006245
   16  S  1 ZZ   -0.000241   0.000000  -0.000593   0.000000   0.015848
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000  -0.000316   0.000000
   19  S  1 YZ    0.000000  -0.000825   0.000000   0.000000   0.000000
   20  C  2  S   -0.000398   0.000039   0.000079   0.000000  -0.011814
   21  C  2  S   -0.000538  -0.000274  -0.000213   0.000000   0.189936
   22  C  2  S    0.004222   0.001619   0.000695   0.000000   0.115641
   23  C  2  X    0.000000   0.000000   0.000000   0.000048   0.000000
   24  C  2  Y   -0.000132  -0.000140  -0.000243   0.000000   0.074117
   25  C  2  Z   -0.000089  -0.000180  -0.000140   0.000000  -0.023019
   26  C  2  X    0.000000   0.000000   0.000000  -0.000072   0.000000
   27  C  2  Y    0.002448   0.001117   0.000581   0.000000   0.018407
   28  C  2  Z    0.001855  -0.000227  -0.000366   0.000000  -0.005182
   29  C  2 XX    0.000329  -0.000106  -0.000034   0.000000  -0.012124
   30  C  2 YY   -0.000196   0.000060   0.000122   0.000000   0.003420
   31  C  2 ZZ   -0.000133   0.000046  -0.000088   0.000000   0.008704
   32  C  2 XY    0.000000   0.000000   0.000000  -0.000015   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000   0.000018   0.000000
   34  C  2 YZ   -0.000612  -0.000109  -0.000238   0.000000   0.002125
   35  C  3  S   -0.000398  -0.000039   0.000079   0.000000  -0.011814
   36  C  3  S   -0.000538   0.000274  -0.000213   0.000000   0.189936
   37  C  3  S    0.004222  -0.001619   0.000695   0.000000   0.115641
   38  C  3  X    0.000000   0.000000   0.000000   0.000048   0.000000
   39  C  3  Y    0.000132  -0.000140   0.000243   0.000000  -0.074117
   40  C  3  Z   -0.000089   0.000180  -0.000140   0.000000  -0.023019
   41  C  3  X    0.000000   0.000000   0.000000  -0.000072   0.000000
   42  C  3  Y   -0.002448   0.001117  -0.000581   0.000000  -0.018407
   43  C  3  Z    0.001855   0.000227  -0.000366   0.000000  -0.005182
   44  C  3 XX    0.000329   0.000106  -0.000034   0.000000  -0.012124
   45  C  3 YY   -0.000196  -0.000060   0.000122   0.000000   0.003420
   46  C  3 ZZ   -0.000133  -0.000046  -0.000088   0.000000   0.008704
   47  C  3 XY    0.000000   0.000000   0.000000   0.000015   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000   0.000018   0.000000
   49  C  3 YZ    0.000612  -0.000109   0.000238   0.000000  -0.002125
   50  C  4  S   -0.000260   0.000082  -0.000014   0.000000  -0.012660
   51  C  4  S   -0.000488   0.000127  -0.000037   0.000000   0.190099
   52  C  4  S    0.000604  -0.002483  -0.000603   0.000000   0.097928
   53  C  4  X    0.000000   0.000000   0.000000   0.000022   0.000000
   54  C  4  Y    0.000001   0.000016   0.000002   0.000000   0.040024
   55  C  4  Z   -0.000189  -0.000039  -0.000082   0.000000   0.068790
   56  C  4  X    0.000000   0.000000   0.000000   0.000030   0.000000
   57  C  4  Y   -0.000509  -0.001039  -0.000034   0.000000   0.008834
   58  C  4  Z    0.000183  -0.001160  -0.000349   0.000000   0.008817
   59  C  4 XX   -0.000160   0.000079  -0.000002   0.000000  -0.010414
   60  C  4 YY    0.000149   0.000003   0.000072   0.000000   0.005734
   61  C  4 ZZ    0.000011  -0.000082  -0.000070   0.000000   0.004680
   62  C  4 XY    0.000000   0.000000   0.000000  -0.000010   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.000014   0.000000
   64  C  4 YZ   -0.000004  -0.000020  -0.000027   0.000000  -0.002454
   65  C  5  S   -0.000260  -0.000082  -0.000014   0.000000  -0.012660
   66  C  5  S   -0.000488  -0.000127  -0.000037   0.000000   0.190099
   67  C  5  S    0.000604   0.002483  -0.000603   0.000000   0.097928
   68  C  5  X    0.000000   0.000000   0.000000   0.000022   0.000000
   69  C  5  Y   -0.000001   0.000016  -0.000002   0.000000  -0.040024
   70  C  5  Z   -0.000189   0.000039  -0.000082   0.000000   0.068790
   71  C  5  X    0.000000   0.000000   0.000000   0.000030   0.000000
   72  C  5  Y    0.000509  -0.001039   0.000034   0.000000  -0.008834
   73  C  5  Z    0.000183   0.001160  -0.000349   0.000000   0.008817
   74  C  5 XX   -0.000160  -0.000079  -0.000002   0.000000  -0.010414
   75  C  5 YY    0.000149  -0.000003   0.000072   0.000000   0.005734
   76  C  5 ZZ    0.000011   0.000082  -0.000070   0.000000   0.004680
   77  C  5 XY    0.000000   0.000000   0.000000   0.000010   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.000014   0.000000
   79  C  5 YZ    0.000004  -0.000020   0.000027   0.000000   0.002454
   80  H  6  S   -0.000102  -0.000026   0.000011   0.000000   0.044466
   81  H  6  S    0.000087  -0.000414  -0.000099   0.000000  -0.000451
   82  H  6  X    0.000000   0.000000   0.000000  -0.000002   0.000000
   83  H  6  Y    0.000047   0.000047   0.000017   0.000000   0.004105
   84  H  6  Z   -0.000017   0.000028   0.000005   0.000000   0.006652
   85  H  7  S   -0.000102   0.000026   0.000011   0.000000   0.044466
   86  H  7  S    0.000087   0.000414  -0.000099   0.000000  -0.000451
   87  H  7  X    0.000000   0.000000   0.000000  -0.000002   0.000000
   88  H  7  Y   -0.000047   0.000047  -0.000017   0.000000  -0.004105
   89  H  7  Z   -0.000017  -0.000028   0.000005   0.000000   0.006652
   90  H  8  S   -0.000214  -0.000020  -0.000070   0.000000   0.046394
   91  H  8  S    0.000713   0.000221   0.000240   0.000000   0.000726
   92  H  8  X    0.000000   0.000000   0.000000   0.000006   0.000000
   93  H  8  Y   -0.000041  -0.000107  -0.000091   0.000000   0.007663
   94  H  8  Z   -0.000257  -0.000049   0.000006   0.000000  -0.001784
   95  H  9  S   -0.000214   0.000020  -0.000070   0.000000   0.046394
   96  H  9  S    0.000713  -0.000221   0.000240   0.000000   0.000726
   97  H  9  X    0.000000   0.000000   0.000000   0.000006   0.000000
   98  H  9  Y    0.000041  -0.000107   0.000091   0.000000  -0.007663
   99  H  9  Z   -0.000257   0.000049   0.000006   0.000000  -0.001784

                     11         12         13         14         15
                   -0.9825    -0.9817    -0.7658    -0.7473    -0.6935
                     B2         A1         A1         B2         A1  
    1  S  1  S    0.000000   0.000209   0.000022   0.000000   0.000780
    2  S  1  S    0.000000  -0.002354   0.001128   0.000000   0.004085
    3  S  1  S    0.000000   0.348342   0.230804   0.000000  -0.104840
    4  S  1  S    0.000000   0.296776   0.270817   0.000000  -0.163887
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y   -0.006308   0.000000   0.000000   0.006875   0.000000
    7  S  1  Z    0.000000   0.004454  -0.000907   0.000000   0.003554
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.104457   0.000000   0.000000  -0.181748   0.000000
   10  S  1  Z    0.000000  -0.043336   0.033337   0.000000  -0.120850
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.039163   0.000000   0.000000  -0.071752   0.000000
   13  S  1  Z    0.000000  -0.010844   0.018663   0.000000  -0.062937
   14  S  1 XX    0.000000  -0.015089   0.003616   0.000000  -0.009994
   15  S  1 YY    0.000000   0.013472  -0.008867   0.000000  -0.019148
   16  S  1 ZZ    0.000000   0.001617   0.005251   0.000000   0.029142
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ   -0.041550   0.000000   0.000000   0.045339   0.000000
   20  C  2  S    0.016119  -0.003058   0.008089  -0.005822   0.002251
   21  C  2  S   -0.251870   0.039012  -0.184870   0.106067   0.011925
   22  C  2  S   -0.196837   0.043551  -0.167194   0.141841  -0.003539
   23  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   24  C  2  Y   -0.009827   0.022171   0.139347  -0.058515   0.173734
   25  C  2  Z    0.058390   0.135327   0.060686   0.188165  -0.102429
   26  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   27  C  2  Y   -0.033193   0.024410   0.028787   0.014725   0.068628
   28  C  2  Z    0.020808   0.031263   0.010052   0.064057  -0.031251
   29  C  2 XX    0.010205  -0.003407   0.002192  -0.003479  -0.004168
   30  C  2 YY    0.002094   0.005023   0.000146   0.008401   0.008099
   31  C  2 ZZ   -0.012299  -0.001616  -0.002338  -0.004922  -0.003931
   32  C  2 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   34  C  2 YZ    0.003915   0.022697   0.008584   0.006492  -0.007801
   35  C  3  S   -0.016119  -0.003058   0.008089   0.005822   0.002251
   36  C  3  S    0.251870   0.039012  -0.184870  -0.106067   0.011925
   37  C  3  S    0.196837   0.043551  -0.167194  -0.141841  -0.003539
   38  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  3  Y   -0.009827  -0.022171  -0.139347  -0.058515  -0.173734
   40  C  3  Z   -0.058390   0.135327   0.060686  -0.188165  -0.102429
   41  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   42  C  3  Y   -0.033193  -0.024410  -0.028787   0.014725  -0.068628
   43  C  3  Z   -0.020808   0.031263   0.010052  -0.064057  -0.031251
   44  C  3 XX   -0.010205  -0.003407   0.002192   0.003479  -0.004168
   45  C  3 YY   -0.002094   0.005023   0.000146  -0.008401   0.008099
   46  C  3 ZZ    0.012299  -0.001616  -0.002338   0.004922  -0.003931
   47  C  3 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.003915  -0.022697  -0.008584   0.006492   0.007801
   50  C  4  S    0.011139   0.015314  -0.002393   0.009893   0.004419
   51  C  4  S   -0.162355  -0.209505   0.071548  -0.177130  -0.024323
   52  C  4  S   -0.083770  -0.153200   0.055968  -0.208296  -0.048168
   53  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  4  Y    0.094290  -0.063984   0.159601   0.110718   0.085990
   55  C  4  Z   -0.080156   0.018408  -0.123722   0.045288   0.241533
   56  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   57  C  4  Y    0.028281  -0.027891   0.059489  -0.002497   0.023824
   58  C  4  Z   -0.020865  -0.010645  -0.031189  -0.016301   0.076099
   59  C  4 XX    0.003952   0.009011  -0.002828   0.002365  -0.002008
   60  C  4 YY    0.011744  -0.016236   0.011284   0.005403  -0.002403
   61  C  4 ZZ   -0.015696   0.007225  -0.008456  -0.007767   0.004412
   62  C  4 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   64  C  4 YZ    0.012276   0.003010   0.007743  -0.004298   0.004635
   65  C  5  S   -0.011139   0.015314  -0.002393  -0.009893   0.004419
   66  C  5  S    0.162355  -0.209505   0.071548   0.177130  -0.024323
   67  C  5  S    0.083770  -0.153200   0.055968   0.208296  -0.048168
   68  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   69  C  5  Y    0.094290   0.063984  -0.159601   0.110718  -0.085990
   70  C  5  Z    0.080156   0.018408  -0.123722  -0.045288   0.241533
   71  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   72  C  5  Y    0.028281   0.027891  -0.059489  -0.002497  -0.023824
   73  C  5  Z    0.020865  -0.010645  -0.031189   0.016301   0.076099
   74  C  5 XX   -0.003952   0.009011  -0.002828  -0.002365  -0.002008
   75  C  5 YY   -0.011744  -0.016236   0.011284  -0.005403  -0.002403
   76  C  5 ZZ    0.015696   0.007225  -0.008456   0.007767   0.004412
   77  C  5 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   79  C  5 YZ    0.012276  -0.003010  -0.007743  -0.004298  -0.004635
   80  H  6  S   -0.075170  -0.096762   0.055276  -0.186459  -0.206720
   81  H  6  S   -0.007860  -0.015058   0.016111  -0.056714  -0.056360
   82  H  6  X    0.000000   0.000000   0.000000   0.000000   0.000000
   83  H  6  Y   -0.003652  -0.009494   0.005783  -0.008731  -0.010818
   84  H  6  Z   -0.011016  -0.010052   0.002628  -0.015916  -0.014343
   85  H  7  S    0.075170  -0.096762   0.055276   0.186459  -0.206720
   86  H  7  S    0.007860  -0.015058   0.016111   0.056714  -0.056360
   87  H  7  X    0.000000   0.000000   0.000000   0.000000   0.000000
   88  H  7  Y   -0.003652   0.009494  -0.005783  -0.008731   0.010818
   89  H  7  Z    0.011016  -0.010052   0.002628   0.015916  -0.014343
   90  H  8  S   -0.116756   0.030630  -0.199285   0.146470  -0.141136
   91  H  8  S   -0.020719   0.008302  -0.044473   0.040279  -0.033042
   92  H  8  X    0.000000   0.000000   0.000000   0.000000   0.000000
   93  H  8  Y   -0.014631   0.005364  -0.018921   0.013277  -0.013505
   94  H  8  Z    0.004950   0.002770   0.007650  -0.001216   0.001766
   95  H  9  S    0.116756   0.030630  -0.199285  -0.146470  -0.141136
   96  H  9  S    0.020719   0.008302  -0.044473  -0.040279  -0.033042
   97  H  9  X    0.000000   0.000000   0.000000   0.000000   0.000000
   98  H  9  Y   -0.014631  -0.005364   0.018921   0.013277   0.013505
   99  H  9  Z   -0.004950   0.002770   0.007650   0.001216   0.001766

                     16         17         18         19         20
                   -0.5743    -0.5480    -0.5222    -0.5176    -0.4704
                     B2         A1         B2         B1         A1  
    1  S  1  S    0.000000  -0.000583   0.000000   0.000000  -0.002564
    2  S  1  S    0.000000  -0.002565   0.000000   0.000000  -0.013275
    3  S  1  S    0.000000   0.074608   0.000000   0.000000   0.126362
    4  S  1  S    0.000000   0.132769   0.000000   0.000000   0.293551
    5  S  1  X    0.000000   0.000000   0.000000  -0.003334   0.000000
    6  S  1  Y   -0.000507   0.000000  -0.005268   0.000000   0.000000
    7  S  1  Z    0.000000  -0.000694   0.000000   0.000000  -0.004671
    8  S  1  X    0.000000   0.000000   0.000000   0.293435   0.000000
    9  S  1  Y    0.070182   0.000000   0.350077   0.000000   0.000000
   10  S  1  Z    0.000000   0.030784   0.000000   0.000000   0.454669
   11  S  1  X    0.000000   0.000000   0.000000   0.221966   0.000000
   12  S  1  Y    0.030937   0.000000   0.193402   0.000000   0.000000
   13  S  1  Z    0.000000   0.024440   0.000000   0.000000   0.357273
   14  S  1 XX    0.000000   0.008338   0.000000   0.000000   0.040177
   15  S  1 YY    0.000000  -0.025059   0.000000   0.000000  -0.022123
   16  S  1 ZZ    0.000000   0.016720   0.000000   0.000000  -0.018054
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000  -0.039234   0.000000
   19  S  1 YZ   -0.032895   0.000000  -0.073296   0.000000   0.000000
   20  C  2  S   -0.001252   0.001552  -0.000535   0.000000  -0.001036
   21  C  2  S   -0.059663  -0.006690   0.021255   0.000000  -0.038934
   22  C  2  S   -0.094557  -0.017038  -0.022627   0.000000  -0.062306
   23  C  2  X    0.000000   0.000000   0.000000   0.224068   0.000000
   24  C  2  Y   -0.249910   0.120406  -0.194280   0.000000  -0.110417
   25  C  2  Z    0.137364  -0.173325  -0.199666   0.000000  -0.178619
   26  C  2  X    0.000000   0.000000   0.000000   0.139106   0.000000
   27  C  2  Y   -0.119334   0.053295  -0.109173   0.000000  -0.053201
   28  C  2  Z    0.068866  -0.084918  -0.089925   0.000000  -0.071268
   29  C  2 XX    0.001102   0.001421   0.004055   0.000000   0.005648
   30  C  2 YY    0.003965  -0.016956   0.011450   0.000000  -0.012288
   31  C  2 ZZ   -0.005067   0.015535  -0.015506   0.000000   0.006639
   32  C  2 XY    0.000000   0.000000   0.000000   0.020124   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000  -0.003034   0.000000
   34  C  2 YZ    0.001900   0.011046  -0.024254   0.000000  -0.021793
   35  C  3  S    0.001252   0.001552   0.000535   0.000000  -0.001036
   36  C  3  S    0.059663  -0.006690  -0.021255   0.000000  -0.038934
   37  C  3  S    0.094557  -0.017038   0.022627   0.000000  -0.062306
   38  C  3  X    0.000000   0.000000   0.000000   0.224068   0.000000
   39  C  3  Y   -0.249910  -0.120406  -0.194280   0.000000   0.110417
   40  C  3  Z   -0.137364  -0.173325   0.199666   0.000000  -0.178619
   41  C  3  X    0.000000   0.000000   0.000000   0.139106   0.000000
   42  C  3  Y   -0.119334  -0.053295  -0.109173   0.000000   0.053201
   43  C  3  Z   -0.068866  -0.084918   0.089925   0.000000  -0.071268
   44  C  3 XX   -0.001102   0.001421  -0.004055   0.000000   0.005648
   45  C  3 YY   -0.003965  -0.016956  -0.011450   0.000000  -0.012288
   46  C  3 ZZ    0.005067   0.015535   0.015506   0.000000   0.006639
   47  C  3 XY    0.000000   0.000000   0.000000  -0.020124   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000  -0.003034   0.000000
   49  C  3 YZ    0.001900  -0.011046  -0.024254   0.000000   0.021793
   50  C  4  S   -0.003193  -0.001904   0.001537   0.000000  -0.000508
   51  C  4  S   -0.014726  -0.016883  -0.028832   0.000000   0.050266
   52  C  4  S    0.035583  -0.033701  -0.016384   0.000000   0.068019
   53  C  4  X    0.000000   0.000000   0.000000   0.213853   0.000000
   54  C  4  Y   -0.024743  -0.364566   0.002698   0.000000   0.053232
   55  C  4  Z   -0.251295   0.045941   0.151917   0.000000   0.141062
   56  C  4  X    0.000000   0.000000   0.000000   0.121211   0.000000
   57  C  4  Y   -0.022088  -0.140064   0.015530   0.000000   0.024907
   58  C  4  Z   -0.060318   0.009710   0.076989   0.000000   0.076791
   59  C  4 XX   -0.001087   0.001681  -0.001691   0.000000   0.000396
   60  C  4 YY    0.011005  -0.022667   0.009925   0.000000   0.009648
   61  C  4 ZZ   -0.009917   0.020986  -0.008234   0.000000  -0.010043
   62  C  4 XY    0.000000   0.000000   0.000000   0.007540   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.016924   0.000000
   64  C  4 YZ    0.021454   0.003037  -0.029226   0.000000  -0.007484
   65  C  5  S    0.003193  -0.001904  -0.001537   0.000000  -0.000508
   66  C  5  S    0.014726  -0.016883   0.028832   0.000000   0.050266
   67  C  5  S   -0.035583  -0.033701   0.016384   0.000000   0.068019
   68  C  5  X    0.000000   0.000000   0.000000   0.213853   0.000000
   69  C  5  Y   -0.024743   0.364566   0.002698   0.000000  -0.053232
   70  C  5  Z    0.251295   0.045941  -0.151917   0.000000   0.141062
   71  C  5  X    0.000000   0.000000   0.000000   0.121211   0.000000
   72  C  5  Y   -0.022088   0.140064   0.015530   0.000000  -0.024907
   73  C  5  Z    0.060318   0.009710  -0.076989   0.000000   0.076791
   74  C  5 XX    0.001087   0.001681   0.001691   0.000000   0.000396
   75  C  5 YY   -0.011005  -0.022667  -0.009925   0.000000   0.009648
   76  C  5 ZZ    0.009917   0.020986   0.008234   0.000000  -0.010043
   77  C  5 XY    0.000000   0.000000   0.000000  -0.007540   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.016924   0.000000
   79  C  5 YZ    0.021454  -0.003037  -0.029226   0.000000   0.007484
   80  H  6  S    0.190924   0.142512  -0.149029   0.000000  -0.111033
   81  H  6  S    0.080601   0.059515  -0.066794   0.000000  -0.053814
   82  H  6  X    0.000000   0.000000   0.000000   0.007852   0.000000
   83  H  6  Y    0.011040  -0.002264  -0.005813   0.000000  -0.002418
   84  H  6  Z    0.005911   0.012387  -0.004979   0.000000  -0.004351
   85  H  7  S   -0.190924   0.142512   0.149029   0.000000  -0.111033
   86  H  7  S   -0.080601   0.059515   0.066794   0.000000  -0.053814
   87  H  7  X    0.000000   0.000000   0.000000   0.007852   0.000000
   88  H  7  Y    0.011040   0.002264  -0.005813   0.000000   0.002418
   89  H  7  Z   -0.005911   0.012387   0.004979   0.000000  -0.004351
   90  H  8  S    0.201251  -0.161162   0.146704   0.000000   0.031292
   91  H  8  S    0.065188  -0.063957   0.061338   0.000000   0.022865
   92  H  8  X    0.000000   0.000000   0.000000   0.008325   0.000000
   93  H  8  Y    0.013798  -0.009094   0.006886   0.000000   0.001012
   94  H  8  Z   -0.002341   0.000498  -0.008059   0.000000  -0.007106
   95  H  9  S   -0.201251  -0.161162  -0.146704   0.000000   0.031292
   96  H  9  S   -0.065188  -0.063957  -0.061338   0.000000   0.022865
   97  H  9  X    0.000000   0.000000   0.000000   0.008325   0.000000
   98  H  9  Y    0.013798   0.009094   0.006886   0.000000  -0.001012
   99  H  9  Z    0.002341   0.000498   0.008059   0.000000  -0.007106

                     21         22         23         24         25
                   -0.3434    -0.3257     0.1247     0.1922     0.1928
                     B1         A2         B1         A1         B2  
    1  S  1  S    0.000000   0.000000   0.000000   0.001809   0.000000
    2  S  1  S    0.000000   0.000000   0.000000   0.011771   0.000000
    3  S  1  S    0.000000   0.000000   0.000000   0.000181   0.000000
    4  S  1  S    0.000000   0.000000   0.000000  -0.134793   0.000000
    5  S  1  X   -0.001799   0.000000   0.002065   0.000000   0.000000
    6  S  1  Y    0.000000   0.000000   0.000000   0.000000   0.021330
    7  S  1  Z    0.000000   0.000000   0.000000  -0.005216   0.000000
    8  S  1  X    0.426016   0.000000  -0.215066   0.000000   0.000000
    9  S  1  Y    0.000000   0.000000   0.000000   0.000000  -0.194404
   10  S  1  Z    0.000000   0.000000   0.000000  -0.020957   0.000000
   11  S  1  X    0.446451   0.000000  -0.483501   0.000000   0.000000
   12  S  1  Y    0.000000   0.000000   0.000000   0.000000  -1.044136
   13  S  1  Z    0.000000   0.000000   0.000000   0.191380   0.000000
   14  S  1 XX    0.000000   0.000000   0.000000   0.009795   0.000000
   15  S  1 YY    0.000000   0.000000   0.000000  -0.038759   0.000000
   16  S  1 ZZ    0.000000   0.000000   0.000000   0.028963   0.000000
   17  S  1 XY    0.000000   0.060052   0.000000   0.000000   0.000000
   18  S  1 XZ   -0.007992   0.000000  -0.072694   0.000000   0.000000
   19  S  1 YZ    0.000000   0.000000   0.000000   0.000000  -0.136662
   20  C  2  S    0.000000   0.000000   0.000000   0.017060   0.029841
   21  C  2  S    0.000000   0.000000   0.000000  -0.053610  -0.105856
   22  C  2  S    0.000000   0.000000   0.000000  -0.592996  -1.236216
   23  C  2  X   -0.035835  -0.340033   0.311148   0.000000   0.000000
   24  C  2  Y    0.000000   0.000000   0.000000   0.094265  -0.035574
   25  C  2  Z    0.000000   0.000000   0.000000  -0.034013  -0.169103
   26  C  2  X   -0.022184  -0.298870   0.555946   0.000000   0.000000
   27  C  2  Y    0.000000   0.000000   0.000000   0.420061   0.203172
   28  C  2  Z    0.000000   0.000000   0.000000  -0.210971  -0.410599
   29  C  2 XX    0.000000   0.000000   0.000000   0.001806   0.005525
   30  C  2 YY    0.000000   0.000000   0.000000   0.006863  -0.022813
   31  C  2 ZZ    0.000000   0.000000   0.000000  -0.008669   0.017288
   32  C  2 XY    0.004649  -0.013128  -0.005863   0.000000   0.000000
   33  C  2 XZ    0.031545   0.009346   0.006013   0.000000   0.000000
   34  C  2 YZ    0.000000   0.000000   0.000000  -0.000483   0.004001
   35  C  3  S    0.000000   0.000000   0.000000   0.017060  -0.029841
   36  C  3  S    0.000000   0.000000   0.000000  -0.053610   0.105856
   37  C  3  S    0.000000   0.000000   0.000000  -0.592996   1.236216
   38  C  3  X   -0.035835   0.340033   0.311148   0.000000   0.000000
   39  C  3  Y    0.000000   0.000000   0.000000  -0.094265  -0.035574
   40  C  3  Z    0.000000   0.000000   0.000000  -0.034013   0.169103
   41  C  3  X   -0.022184   0.298870   0.555946   0.000000   0.000000
   42  C  3  Y    0.000000   0.000000   0.000000  -0.420061   0.203172
   43  C  3  Z    0.000000   0.000000   0.000000  -0.210971   0.410599
   44  C  3 XX    0.000000   0.000000   0.000000   0.001806  -0.005525
   45  C  3 YY    0.000000   0.000000   0.000000   0.006863   0.022813
   46  C  3 ZZ    0.000000   0.000000   0.000000  -0.008669  -0.017288
   47  C  3 XY   -0.004649  -0.013128   0.005863   0.000000   0.000000
   48  C  3 XZ    0.031545  -0.009346   0.006013   0.000000   0.000000
   49  C  3 YZ    0.000000   0.000000   0.000000   0.000483   0.004001
   50  C  4  S    0.000000   0.000000   0.000000   0.026509   0.002585
   51  C  4  S    0.000000   0.000000   0.000000  -0.031709   0.033362
   52  C  4  S    0.000000   0.000000   0.000000  -0.897387  -0.117584
   53  C  4  X   -0.258010  -0.213919  -0.183251   0.000000   0.000000
   54  C  4  Y    0.000000   0.000000   0.000000   0.070614  -0.055001
   55  C  4  Z    0.000000   0.000000   0.000000   0.106842   0.060822
   56  C  4  X   -0.206226  -0.173954  -0.327895   0.000000   0.000000
   57  C  4  Y    0.000000   0.000000   0.000000   0.251953  -0.226759
   58  C  4  Z    0.000000   0.000000   0.000000   0.305378   0.092040
   59  C  4 XX    0.000000   0.000000   0.000000   0.005226  -0.000285
   60  C  4 YY    0.000000   0.000000   0.000000  -0.002338   0.008410
   61  C  4 ZZ    0.000000   0.000000   0.000000  -0.002888  -0.008126
   62  C  4 XY   -0.014396   0.021016  -0.024571   0.000000   0.000000
   63  C  4 XZ   -0.005996  -0.022740   0.024563   0.000000   0.000000
   64  C  4 YZ    0.000000   0.000000   0.000000   0.004570  -0.010740
   65  C  5  S    0.000000   0.000000   0.000000   0.026509  -0.002585
   66  C  5  S    0.000000   0.000000   0.000000  -0.031709  -0.033362
   67  C  5  S    0.000000   0.000000   0.000000  -0.897387   0.117584
   68  C  5  X   -0.258010   0.213919  -0.183251   0.000000   0.000000
   69  C  5  Y    0.000000   0.000000   0.000000  -0.070614  -0.055001
   70  C  5  Z    0.000000   0.000000   0.000000   0.106842  -0.060822
   71  C  5  X   -0.206226   0.173954  -0.327895   0.000000   0.000000
   72  C  5  Y    0.000000   0.000000   0.000000  -0.251953  -0.226759
   73  C  5  Z    0.000000   0.000000   0.000000   0.305378  -0.092040
   74  C  5 XX    0.000000   0.000000   0.000000   0.005226   0.000285
   75  C  5 YY    0.000000   0.000000   0.000000  -0.002338  -0.008410
   76  C  5 ZZ    0.000000   0.000000   0.000000  -0.002888   0.008126
   77  C  5 XY    0.014396   0.021016   0.024571   0.000000   0.000000
   78  C  5 XZ   -0.005996   0.022740   0.024563   0.000000   0.000000
   79  C  5 YZ    0.000000   0.000000   0.000000  -0.004570  -0.010740
   80  H  6  S    0.000000   0.000000   0.000000   0.024362  -0.051819
   81  H  6  S    0.000000   0.000000   0.000000   1.039623  -0.142411
   82  H  6  X   -0.009930  -0.008338  -0.010120   0.000000   0.000000
   83  H  6  Y    0.000000   0.000000   0.000000   0.006543  -0.001757
   84  H  6  Z    0.000000   0.000000   0.000000   0.011796   0.003832
   85  H  7  S    0.000000   0.000000   0.000000   0.024362   0.051819
   86  H  7  S    0.000000   0.000000   0.000000   1.039623   0.142411
   87  H  7  X   -0.009930   0.008338  -0.010120   0.000000   0.000000
   88  H  7  Y    0.000000   0.000000   0.000000  -0.006543  -0.001757
   89  H  7  Z    0.000000   0.000000   0.000000   0.011796  -0.003832
   90  H  8  S    0.000000   0.000000   0.000000   0.039159  -0.014094
   91  H  8  S    0.000000   0.000000   0.000000   0.999356   0.892957
   92  H  8  X   -0.001352  -0.013007   0.017145   0.000000   0.000000
   93  H  8  Y    0.000000   0.000000   0.000000   0.008264   0.016043
   94  H  8  Z    0.000000   0.000000   0.000000  -0.002932  -0.004712
   95  H  9  S    0.000000   0.000000   0.000000   0.039159   0.014094
   96  H  9  S    0.000000   0.000000   0.000000   0.999356  -0.892957
   97  H  9  X   -0.001352   0.013007   0.017145   0.000000   0.000000
   98  H  9  Y    0.000000   0.000000   0.000000  -0.008264   0.016043
   99  H  9  Z    0.000000   0.000000   0.000000  -0.002932   0.004712

                     26         27         28         29         30
                    0.2202     0.2316     0.2325     0.2621     0.2835
                     A2         B2         A1         B2         A1  
    1  S  1  S    0.000000   0.000000  -0.000558   0.000000  -0.029087
    2  S  1  S    0.000000   0.000000   0.000569   0.000000  -0.184661
    3  S  1  S    0.000000   0.000000   0.080058   0.000000   0.059131
    4  S  1  S    0.000000   0.000000   0.046762   0.000000   2.350195
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000  -0.005973   0.000000  -0.002742   0.000000
    7  S  1  Z    0.000000   0.000000   0.003238   0.000000   0.017092
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000   0.093609   0.000000  -0.143100   0.000000
   10  S  1  Z    0.000000   0.000000  -0.118320   0.000000  -0.081827
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000   0.378973   0.000000  -0.627238   0.000000
   13  S  1  Z    0.000000   0.000000  -0.161898   0.000000  -1.530420
   14  S  1 XX    0.000000   0.000000   0.041621   0.000000   0.076039
   15  S  1 YY    0.000000   0.000000  -0.030139   0.000000  -0.077855
   16  S  1 ZZ    0.000000   0.000000  -0.011482   0.000000   0.001816
   17  S  1 XY   -0.110301   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.073740   0.000000  -0.054898   0.000000
   20  C  2  S    0.000000   0.009592   0.016934   0.005525   0.020323
   21  C  2  S    0.000000   0.024935  -0.092795   0.022997  -0.038016
   22  C  2  S    0.000000  -0.488007  -0.770614  -0.439700  -0.561922
   23  C  2  X    0.176062   0.000000   0.000000   0.000000   0.000000
   24  C  2  Y    0.000000   0.175052   0.041505  -0.153452  -0.164255
   25  C  2  Z    0.000000   0.032475  -0.064993  -0.071433  -0.144417
   26  C  2  X    0.510858   0.000000   0.000000   0.000000   0.000000
   27  C  2  Y    0.000000   0.581069   0.678793  -1.170022  -1.046549
   28  C  2  Z    0.000000  -0.052578  -0.275168   0.170601  -0.884022
   29  C  2 XX    0.000000   0.005887   0.003724   0.004612   0.013481
   30  C  2 YY    0.000000  -0.001959  -0.004345  -0.000925   0.001931
   31  C  2 ZZ    0.000000  -0.003928   0.000620  -0.003687  -0.015411
   32  C  2 XY    0.000358   0.000000   0.000000   0.000000   0.000000
   33  C  2 XZ    0.040157   0.000000   0.000000   0.000000   0.000000
   34  C  2 YZ    0.000000   0.006194   0.011167   0.015378   0.000424
   35  C  3  S    0.000000  -0.009592   0.016934  -0.005525   0.020323
   36  C  3  S    0.000000  -0.024935  -0.092795  -0.022997  -0.038016
   37  C  3  S    0.000000   0.488007  -0.770614   0.439700  -0.561922
   38  C  3  X   -0.176062   0.000000   0.000000   0.000000   0.000000
   39  C  3  Y    0.000000   0.175052  -0.041505  -0.153452   0.164255
   40  C  3  Z    0.000000  -0.032475  -0.064993   0.071433  -0.144417
   41  C  3  X   -0.510858   0.000000   0.000000   0.000000   0.000000
   42  C  3  Y    0.000000   0.581069  -0.678793  -1.170022   1.046549
   43  C  3  Z    0.000000   0.052578  -0.275168  -0.170601  -0.884022
   44  C  3 XX    0.000000  -0.005887   0.003724  -0.004612   0.013481
   45  C  3 YY    0.000000   0.001959  -0.004345   0.000925   0.001931
   46  C  3 ZZ    0.000000   0.003928   0.000620   0.003687  -0.015411
   47  C  3 XY    0.000358   0.000000   0.000000   0.000000   0.000000
   48  C  3 XZ   -0.040157   0.000000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.000000   0.006194  -0.011167   0.015378  -0.000424
   50  C  4  S    0.000000   0.016215  -0.013768  -0.002573   0.011181
   51  C  4  S    0.000000  -0.054463   0.043307  -0.113162  -0.006429
   52  C  4  S    0.000000  -0.726396   0.625230   0.139048  -0.587048
   53  C  4  X   -0.323448   0.000000   0.000000   0.000000   0.000000
   54  C  4  Y    0.000000   0.084426  -0.060289  -0.028652   0.073864
   55  C  4  Z    0.000000   0.080908  -0.085440   0.082912  -0.030248
   56  C  4  X   -0.811596   0.000000   0.000000   0.000000   0.000000
   57  C  4  Y    0.000000   0.381629  -0.476525   0.500077   0.443151
   58  C  4  Z    0.000000   0.704667  -0.531888   1.299356   0.119421
   59  C  4 XX    0.000000   0.003547  -0.003825  -0.013498   0.007405
   60  C  4 YY    0.000000  -0.005775   0.006382   0.022739   0.010234
   61  C  4 ZZ    0.000000   0.002227  -0.002557  -0.009241  -0.017639
   62  C  4 XY    0.018140   0.000000   0.000000   0.000000   0.000000
   63  C  4 XZ    0.006005   0.000000   0.000000   0.000000   0.000000
   64  C  4 YZ    0.000000  -0.003957   0.009046  -0.016492  -0.018997
   65  C  5  S    0.000000  -0.016215  -0.013768   0.002573   0.011181
   66  C  5  S    0.000000   0.054463   0.043307   0.113162  -0.006429
   67  C  5  S    0.000000   0.726396   0.625230  -0.139048  -0.587048
   68  C  5  X    0.323448   0.000000   0.000000   0.000000   0.000000
   69  C  5  Y    0.000000   0.084426   0.060289  -0.028652  -0.073864
   70  C  5  Z    0.000000  -0.080908  -0.085440  -0.082912  -0.030248
   71  C  5  X    0.811596   0.000000   0.000000   0.000000   0.000000
   72  C  5  Y    0.000000   0.381629   0.476525   0.500077  -0.443151
   73  C  5  Z    0.000000  -0.704667  -0.531888  -1.299356   0.119421
   74  C  5 XX    0.000000  -0.003547  -0.003825   0.013498   0.007405
   75  C  5 YY    0.000000   0.005775   0.006382  -0.022739   0.010234
   76  C  5 ZZ    0.000000  -0.002227  -0.002557   0.009241  -0.017639
   77  C  5 XY    0.018140   0.000000   0.000000   0.000000   0.000000
   78  C  5 XZ   -0.006005   0.000000   0.000000   0.000000   0.000000
   79  C  5 YZ    0.000000  -0.003957  -0.009046  -0.016492   0.018997
   80  H  6  S    0.000000   0.026404  -0.008895  -0.005089  -0.071569
   81  H  6  S    0.000000   1.369241  -1.188773   1.463496   0.370022
   82  H  6  X   -0.020092   0.000000   0.000000   0.000000   0.000000
   83  H  6  Y    0.000000   0.011570  -0.011856   0.001167   0.003742
   84  H  6  Z    0.000000   0.011840  -0.011050   0.010974   0.011708
   85  H  7  S    0.000000  -0.026404  -0.008895   0.005089  -0.071569
   86  H  7  S    0.000000  -1.369241  -1.188773  -1.463496   0.370022
   87  H  7  X    0.020092   0.000000   0.000000   0.000000   0.000000
   88  H  7  Y    0.000000   0.011570   0.011856   0.001167  -0.003742
   89  H  7  Z    0.000000  -0.011840  -0.011050  -0.010974   0.011708
   90  H  8  S    0.000000  -0.000902   0.036439  -0.048283   0.065609
   91  H  8  S    0.000000   0.993188   1.296695  -1.305338  -0.537503
   92  H  8  X    0.011204   0.000000   0.000000   0.000000   0.000000
   93  H  8  Y    0.000000   0.014432   0.011638  -0.007018  -0.008219
   94  H  8  Z    0.000000  -0.004511  -0.009766  -0.006387  -0.010611
   95  H  9  S    0.000000   0.000902   0.036439   0.048283   0.065609
   96  H  9  S    0.000000  -0.993188   1.296695   1.305338  -0.537503
   97  H  9  X   -0.011204   0.000000   0.000000   0.000000   0.000000
   98  H  9  Y    0.000000   0.014432  -0.011638  -0.007018   0.008219
   99  H  9  Z    0.000000   0.004511  -0.009766   0.006387  -0.010611

                     31         32         33         34         35
                    0.4094     0.4401     0.5433     0.5885     0.6027
                     A1         B2         A1         B2         A1  
    1  S  1  S    0.018737   0.000000  -0.016061   0.000000  -0.011233
    2  S  1  S    0.126344   0.000000  -0.118737   0.000000  -0.089001
    3  S  1  S    0.089801   0.000000  -0.181805   0.000000  -0.210039
    4  S  1  S   -0.940419   0.000000   0.143502   0.000000   0.227818
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000  -0.034917   0.000000   0.035549   0.000000
    7  S  1  Z   -0.025014   0.000000   0.034526   0.000000  -0.070746
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000  -0.212922   0.000000   0.324213   0.000000
   10  S  1  Z   -0.082357   0.000000   0.131462   0.000000  -0.288456
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000   0.359092   0.000000   1.082305   0.000000
   13  S  1  Z    1.098982   0.000000  -0.315406   0.000000   0.612963
   14  S  1 XX    0.000310   0.000000   0.092041   0.000000  -0.154256
   15  S  1 YY   -0.137031   0.000000   0.217080   0.000000   0.043788
   16  S  1 ZZ    0.136721   0.000000  -0.309122   0.000000   0.110467
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.099065   0.000000   0.021014   0.000000
   20  C  2  S   -0.058283  -0.045461  -0.019716   0.041886  -0.049791
   21  C  2  S    0.025273  -0.054398   0.002802   0.005198  -0.052611
   22  C  2  S    2.547305   1.279500   0.176948  -3.105446   0.105626
   23  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   24  C  2  Y    0.048253   0.012032   0.026855  -0.007869   0.009800
   25  C  2  Z   -0.112555   0.093333  -0.124271   0.144862   0.298453
   26  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   27  C  2  Y    1.231632   1.160659  -0.005708  -0.640721   0.058243
   28  C  2  Z   -1.317366  -0.832251   0.014902   3.001524  -0.495646
   29  C  2 XX   -0.039207  -0.017457   0.080621   0.042294   0.054511
   30  C  2 YY    0.044446  -0.015271  -0.168016  -0.028302  -0.028294
   31  C  2 ZZ   -0.005239   0.032728   0.087395  -0.013992  -0.026217
   32  C  2 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   34  C  2 YZ   -0.001436   0.027723   0.036077   0.012901   0.065494
   35  C  3  S   -0.058283   0.045461  -0.019716  -0.041886  -0.049791
   36  C  3  S    0.025273   0.054398   0.002802  -0.005198  -0.052611
   37  C  3  S    2.547305  -1.279500   0.176948   3.105446   0.105626
   38  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  3  Y   -0.048253   0.012032  -0.026855  -0.007869  -0.009800
   40  C  3  Z   -0.112555  -0.093333  -0.124271  -0.144862   0.298453
   41  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   42  C  3  Y   -1.231632   1.160659   0.005708  -0.640721  -0.058243
   43  C  3  Z   -1.317366   0.832251   0.014902  -3.001524  -0.495646
   44  C  3 XX   -0.039207   0.017457   0.080621  -0.042294   0.054511
   45  C  3 YY    0.044446   0.015271  -0.168016   0.028302  -0.028294
   46  C  3 ZZ   -0.005239  -0.032728   0.087395   0.013992  -0.026217
   47  C  3 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.001436   0.027723  -0.036077   0.012901  -0.065494
   50  C  4  S    0.036044   0.085857  -0.027615  -0.047168  -0.068732
   51  C  4  S   -0.039611  -0.017804  -0.059902  -0.034166  -0.148890
   52  C  4  S   -2.080849  -4.209617  -0.199772   2.004453   0.022881
   53  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  4  Y   -0.037825  -0.125168  -0.105224  -0.183501   0.204603
   55  C  4  Z   -0.118378  -0.091076   0.035058   0.095237  -0.261133
   56  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   57  C  4  Y    0.550859  -2.631862   0.233487  -2.159676  -0.310005
   58  C  4  Z   -1.560696  -1.405227  -0.350328   3.066055   0.305741
   59  C  4 XX    0.015797   0.054251   0.069402  -0.021522   0.032213
   60  C  4 YY   -0.012604  -0.027937  -0.023254   0.004060   0.017542
   61  C  4 ZZ   -0.003194  -0.026314  -0.046148   0.017462  -0.049755
   62  C  4 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   64  C  4 YZ   -0.002754   0.011980  -0.103651  -0.023316  -0.055086
   65  C  5  S    0.036044  -0.085857  -0.027615   0.047168  -0.068732
   66  C  5  S   -0.039611   0.017804  -0.059902   0.034166  -0.148890
   67  C  5  S   -2.080849   4.209617  -0.199772  -2.004453   0.022881
   68  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   69  C  5  Y    0.037825  -0.125168   0.105224  -0.183501  -0.204603
   70  C  5  Z   -0.118378   0.091076   0.035058  -0.095237  -0.261133
   71  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   72  C  5  Y   -0.550859  -2.631862  -0.233487  -2.159676   0.310005
   73  C  5  Z   -1.560696   1.405227  -0.350328  -3.066055   0.305741
   74  C  5 XX    0.015797  -0.054251   0.069402   0.021522   0.032213
   75  C  5 YY   -0.012604   0.027937  -0.023254  -0.004060   0.017542
   76  C  5 ZZ   -0.003194   0.026314  -0.046148  -0.017462  -0.049755
   77  C  5 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   79  C  5 YZ    0.002754   0.011980   0.103651  -0.023316   0.055086
   80  H  6  S   -0.023147  -0.030751  -0.365694  -0.062572  -0.180216
   81  H  6  S   -0.540653  -1.155732   0.171480   0.473172   0.147861
   82  H  6  X    0.000000   0.000000   0.000000   0.000000   0.000000
   83  H  6  Y    0.019434  -0.002983   0.047391  -0.002078  -0.003305
   84  H  6  Z   -0.005624   0.019630   0.040858   0.010229   0.050229
   85  H  7  S   -0.023147   0.030751  -0.365694   0.062572  -0.180216
   86  H  7  S   -0.540653   1.155732   0.171480  -0.473172   0.147861
   87  H  7  X    0.000000   0.000000   0.000000   0.000000   0.000000
   88  H  7  Y   -0.019434  -0.002983  -0.047391  -0.002078   0.003305
   89  H  7  Z   -0.005624  -0.019630   0.040858  -0.010229   0.050229
   90  H  8  S    0.071189  -0.117668  -0.376778  -0.098726  -0.257568
   91  H  8  S    0.545780   0.636580   0.419227  -0.419165   0.162144
   92  H  8  X    0.000000   0.000000   0.000000   0.000000   0.000000
   93  H  8  Y   -0.017793   0.001796   0.068328   0.031811   0.046512
   94  H  8  Z    0.000315  -0.030202  -0.018204   0.021388  -0.032373
   95  H  9  S    0.071189   0.117668  -0.376778   0.098726  -0.257568
   96  H  9  S    0.545780  -0.636580   0.419227   0.419165   0.162144
   97  H  9  X    0.000000   0.000000   0.000000   0.000000   0.000000
   98  H  9  Y    0.017793   0.001796  -0.068328   0.031811  -0.046512
   99  H  9  Z    0.000315   0.030202  -0.018204  -0.021388  -0.032373

                     36         37         38         39         40
                    0.6489     0.6761     0.6883     0.6959     0.6966
                     A1         B1         A1         B2         B1  
    1  S  1  S    0.068035   0.000000  -0.064389   0.000000   0.000000
    2  S  1  S    0.511049   0.000000  -0.463386   0.000000   0.000000
    3  S  1  S    0.815851   0.000000  -0.644956   0.000000   0.000000
    4  S  1  S   -0.011940   0.000000   1.606553   0.000000   0.000000
    5  S  1  X    0.000000   0.156253   0.000000   0.000000  -0.092771
    6  S  1  Y    0.000000   0.000000   0.000000  -0.124986   0.000000
    7  S  1  Z    0.034504   0.000000   0.160306   0.000000   0.000000
    8  S  1  X    0.000000   0.832109   0.000000   0.000000  -0.463585
    9  S  1  Y    0.000000   0.000000   0.000000  -0.680056   0.000000
   10  S  1  Z    0.310545   0.000000   0.921669   0.000000   0.000000
   11  S  1  X    0.000000  -0.780733   0.000000   0.000000   0.671958
   12  S  1  Y    0.000000   0.000000   0.000000   1.184039   0.000000
   13  S  1  Z   -0.568885   0.000000  -1.377087   0.000000   0.000000
   14  S  1 XX   -0.536237   0.000000   0.035969   0.000000   0.000000
   15  S  1 YY    0.357636   0.000000  -0.077818   0.000000   0.000000
   16  S  1 ZZ    0.178601   0.000000   0.041849   0.000000   0.000000
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000  -0.279508   0.000000   0.000000   0.373711
   19  S  1 YZ    0.000000   0.000000   0.000000  -0.021061   0.000000
   20  C  2  S    0.145333   0.000000  -0.038037   0.103993   0.000000
   21  C  2  S    0.333983   0.000000  -0.008929   0.114392   0.000000
   22  C  2  S   -0.328612   0.000000  -0.226153  -0.429294   0.000000
   23  C  2  X    0.000000   0.306400   0.000000   0.000000   0.245741
   24  C  2  Y    0.265447   0.000000   0.090138   0.126193   0.000000
   25  C  2  Z    0.153106   0.000000   0.165892  -0.124628   0.000000
   26  C  2  X    0.000000  -0.212046   0.000000   0.000000  -0.182480
   27  C  2  Y   -0.431862   0.000000  -0.259557  -0.189051   0.000000
   28  C  2  Z   -0.485680   0.000000  -0.641682   0.968976   0.000000
   29  C  2 XX   -0.071662   0.000000   0.146141  -0.147518   0.000000
   30  C  2 YY   -0.006831   0.000000  -0.103536   0.092591   0.000000
   31  C  2 ZZ    0.078493   0.000000  -0.042605   0.054927   0.000000
   32  C  2 XY    0.000000   0.104800   0.000000   0.000000  -0.049601
   33  C  2 XZ    0.000000   0.014069   0.000000   0.000000  -0.090358
   34  C  2 YZ   -0.013275   0.000000  -0.082329   0.005587   0.000000
   35  C  3  S    0.145333   0.000000  -0.038037  -0.103993   0.000000
   36  C  3  S    0.333983   0.000000  -0.008929  -0.114392   0.000000
   37  C  3  S   -0.328612   0.000000  -0.226153   0.429294   0.000000
   38  C  3  X    0.000000   0.306400   0.000000   0.000000   0.245741
   39  C  3  Y   -0.265447   0.000000  -0.090138   0.126193   0.000000
   40  C  3  Z    0.153106   0.000000   0.165892   0.124628   0.000000
   41  C  3  X    0.000000  -0.212046   0.000000   0.000000  -0.182480
   42  C  3  Y    0.431862   0.000000   0.259557  -0.189051   0.000000
   43  C  3  Z   -0.485680   0.000000  -0.641682  -0.968976   0.000000
   44  C  3 XX   -0.071662   0.000000   0.146141   0.147518   0.000000
   45  C  3 YY   -0.006831   0.000000  -0.103536  -0.092591   0.000000
   46  C  3 ZZ    0.078493   0.000000  -0.042605  -0.054927   0.000000
   47  C  3 XY    0.000000  -0.104800   0.000000   0.000000   0.049601
   48  C  3 XZ    0.000000   0.014069   0.000000   0.000000  -0.090358
   49  C  3 YZ    0.013275   0.000000   0.082329   0.005587   0.000000
   50  C  4  S    0.056139   0.000000  -0.068992   0.080446   0.000000
   51  C  4  S    0.133111   0.000000  -0.216765   0.139598   0.000000
   52  C  4  S   -0.307037   0.000000  -0.175655  -0.028950   0.000000
   53  C  4  X    0.000000   0.269903   0.000000   0.000000   0.491272
   54  C  4  Y    0.016605   0.000000   0.053979  -0.199776   0.000000
   55  C  4  Z    0.068445   0.000000  -0.106183   0.263210   0.000000
   56  C  4  X    0.000000  -0.181363   0.000000   0.000000  -0.453217
   57  C  4  Y    0.164468   0.000000   0.115393  -0.684395   0.000000
   58  C  4  Z   -0.206942   0.000000  -0.168167   0.185444   0.000000
   59  C  4 XX   -0.028476   0.000000   0.011203  -0.057806   0.000000
   60  C  4 YY    0.004355   0.000000  -0.050147   0.042964   0.000000
   61  C  4 ZZ    0.024121   0.000000   0.038945   0.014841   0.000000
   62  C  4 XY    0.000000   0.027975   0.000000   0.000000   0.040120
   63  C  4 XZ    0.000000   0.045834   0.000000   0.000000   0.052019
   64  C  4 YZ    0.030937   0.000000   0.070068   0.014971   0.000000
   65  C  5  S    0.056139   0.000000  -0.068992  -0.080446   0.000000
   66  C  5  S    0.133111   0.000000  -0.216765  -0.139598   0.000000
   67  C  5  S   -0.307037   0.000000  -0.175655   0.028950   0.000000
   68  C  5  X    0.000000   0.269903   0.000000   0.000000   0.491272
   69  C  5  Y   -0.016605   0.000000  -0.053979  -0.199776   0.000000
   70  C  5  Z    0.068445   0.000000  -0.106183  -0.263210   0.000000
   71  C  5  X    0.000000  -0.181363   0.000000   0.000000  -0.453217
   72  C  5  Y   -0.164468   0.000000  -0.115393  -0.684395   0.000000
   73  C  5  Z   -0.206942   0.000000  -0.168167  -0.185444   0.000000
   74  C  5 XX   -0.028476   0.000000   0.011203   0.057806   0.000000
   75  C  5 YY    0.004355   0.000000  -0.050147  -0.042964   0.000000
   76  C  5 ZZ    0.024121   0.000000   0.038945  -0.014841   0.000000
   77  C  5 XY    0.000000  -0.027975   0.000000   0.000000  -0.040120
   78  C  5 XZ    0.000000   0.045834   0.000000   0.000000   0.052019
   79  C  5 YZ   -0.030937   0.000000  -0.070068   0.014971   0.000000
   80  H  6  S   -0.057430   0.000000   0.217829   0.158998   0.000000
   81  H  6  S   -0.061031   0.000000  -0.360836  -0.151311   0.000000
   82  H  6  X    0.000000   0.009243   0.000000   0.000000   0.006827
   83  H  6  Y   -0.012156   0.000000  -0.022974  -0.043213   0.000000
   84  H  6  Z   -0.006297   0.000000  -0.037852  -0.016252   0.000000
   85  H  7  S   -0.057430   0.000000   0.217829  -0.158998   0.000000
   86  H  7  S   -0.061031   0.000000  -0.360836   0.151311   0.000000
   87  H  7  X    0.000000   0.009243   0.000000   0.000000   0.006827
   88  H  7  Y    0.012156   0.000000   0.022974  -0.043213   0.000000
   89  H  7  Z   -0.006297   0.000000  -0.037852   0.016252   0.000000
   90  H  8  S   -0.034406   0.000000  -0.100965   0.382386   0.000000
   91  H  8  S    0.092714   0.000000   0.134586  -0.338685   0.000000
   92  H  8  X    0.000000  -0.000149   0.000000   0.000000   0.023706
   93  H  8  Y   -0.016566   0.000000   0.040186  -0.097084   0.000000
   94  H  8  Z    0.005159   0.000000  -0.004861   0.012001   0.000000
   95  H  9  S   -0.034406   0.000000  -0.100965  -0.382386   0.000000
   96  H  9  S    0.092714   0.000000   0.134586   0.338685   0.000000
   97  H  9  X    0.000000  -0.000149   0.000000   0.000000   0.023706
   98  H  9  Y    0.016566   0.000000  -0.040186  -0.097084   0.000000
   99  H  9  Z    0.005159   0.000000  -0.004861  -0.012001   0.000000

                     41         42         43         44         45
                    0.7189     0.7223     0.7374     0.8020     0.8043
                     B2         A2         A1         B1         A2  
    1  S  1  S    0.000000   0.000000   0.010083   0.000000   0.000000
    2  S  1  S    0.000000   0.000000   0.075521   0.000000   0.000000
    3  S  1  S    0.000000   0.000000   0.114062   0.000000   0.000000
    4  S  1  S    0.000000   0.000000   0.138451   0.000000   0.000000
    5  S  1  X    0.000000   0.000000   0.000000  -0.008136   0.000000
    6  S  1  Y    0.105396   0.000000   0.000000   0.000000   0.000000
    7  S  1  Z    0.000000   0.000000   0.003790   0.000000   0.000000
    8  S  1  X    0.000000   0.000000   0.000000  -0.055079   0.000000
    9  S  1  Y    0.532111   0.000000   0.000000   0.000000   0.000000
   10  S  1  Z    0.000000   0.000000   0.060718   0.000000   0.000000
   11  S  1  X    0.000000   0.000000   0.000000  -0.276926   0.000000
   12  S  1  Y   -0.500718   0.000000   0.000000   0.000000   0.000000
   13  S  1  Z    0.000000   0.000000  -0.111900   0.000000   0.000000
   14  S  1 XX    0.000000   0.000000  -0.090713   0.000000   0.000000
   15  S  1 YY    0.000000   0.000000  -0.078769   0.000000   0.000000
   16  S  1 ZZ    0.000000   0.000000   0.169482   0.000000   0.000000
   17  S  1 XY    0.000000  -0.118292   0.000000   0.000000   0.686108
   18  S  1 XZ    0.000000   0.000000   0.000000  -0.334163   0.000000
   19  S  1 YZ   -0.062087   0.000000   0.000000   0.000000   0.000000
   20  C  2  S    0.056824   0.000000  -0.053820   0.000000   0.000000
   21  C  2  S    0.229392   0.000000  -0.225146   0.000000   0.000000
   22  C  2  S    0.823967   0.000000  -0.392565   0.000000   0.000000
   23  C  2  X    0.000000  -0.616025   0.000000  -0.559636   0.199588
   24  C  2  Y    0.008720   0.000000   0.015525   0.000000   0.000000
   25  C  2  Z   -0.250688   0.000000   0.241286   0.000000   0.000000
   26  C  2  X    0.000000   0.618582   0.000000   0.781417  -0.179632
   27  C  2  Y    0.644588   0.000000  -0.405781   0.000000   0.000000
   28  C  2  Z   -0.302524   0.000000   0.084236   0.000000   0.000000
   29  C  2 XX    0.042387   0.000000  -0.020558   0.000000   0.000000
   30  C  2 YY   -0.011327   0.000000   0.008721   0.000000   0.000000
   31  C  2 ZZ   -0.031060   0.000000   0.011837   0.000000   0.000000
   32  C  2 XY    0.000000  -0.061896   0.000000   0.088848  -0.112457
   33  C  2 XZ    0.000000   0.056449   0.000000  -0.020457  -0.056335
   34  C  2 YZ   -0.011956   0.000000  -0.037728   0.000000   0.000000
   35  C  3  S   -0.056824   0.000000  -0.053820   0.000000   0.000000
   36  C  3  S   -0.229392   0.000000  -0.225146   0.000000   0.000000
   37  C  3  S   -0.823967   0.000000  -0.392565   0.000000   0.000000
   38  C  3  X    0.000000   0.616025   0.000000  -0.559636  -0.199588
   39  C  3  Y    0.008720   0.000000  -0.015525   0.000000   0.000000
   40  C  3  Z    0.250688   0.000000   0.241286   0.000000   0.000000
   41  C  3  X    0.000000  -0.618582   0.000000   0.781417   0.179632
   42  C  3  Y    0.644588   0.000000   0.405781   0.000000   0.000000
   43  C  3  Z    0.302524   0.000000   0.084236   0.000000   0.000000
   44  C  3 XX   -0.042387   0.000000  -0.020558   0.000000   0.000000
   45  C  3 YY    0.011327   0.000000   0.008721   0.000000   0.000000
   46  C  3 ZZ    0.031060   0.000000   0.011837   0.000000   0.000000
   47  C  3 XY    0.000000  -0.061896   0.000000  -0.088848  -0.112457
   48  C  3 XZ    0.000000  -0.056449   0.000000  -0.020457   0.056335
   49  C  3 YZ   -0.011956   0.000000   0.037728   0.000000   0.000000
   50  C  4  S    0.031198   0.000000  -0.197128   0.000000   0.000000
   51  C  4  S   -0.156978   0.000000  -0.329830   0.000000   0.000000
   52  C  4  S   -1.458798   0.000000   0.567372   0.000000   0.000000
   53  C  4  X    0.000000  -0.283719   0.000000   0.382518  -0.490797
   54  C  4  Y   -0.179694   0.000000  -0.418356   0.000000   0.000000
   55  C  4  Z    0.153770   0.000000  -0.028178   0.000000   0.000000
   56  C  4  X    0.000000   0.393158   0.000000  -0.579629   0.685343
   57  C  4  Y   -0.470135   0.000000   0.453294   0.000000   0.000000
   58  C  4  Z   -1.412756   0.000000   0.518064   0.000000   0.000000
   59  C  4 XX   -0.134126   0.000000   0.179192   0.000000   0.000000
   60  C  4 YY    0.081379   0.000000  -0.076910   0.000000   0.000000
   61  C  4 ZZ    0.052746   0.000000  -0.102282   0.000000   0.000000
   62  C  4 XY    0.000000   0.035630   0.000000   0.127509   0.018159
   63  C  4 XZ    0.000000  -0.096064   0.000000  -0.006891   0.026580
   64  C  4 YZ    0.019069   0.000000  -0.002013   0.000000   0.000000
   65  C  5  S   -0.031198   0.000000  -0.197128   0.000000   0.000000
   66  C  5  S    0.156978   0.000000  -0.329830   0.000000   0.000000
   67  C  5  S    1.458798   0.000000   0.567372   0.000000   0.000000
   68  C  5  X    0.000000   0.283719   0.000000   0.382518   0.490797
   69  C  5  Y   -0.179694   0.000000   0.418356   0.000000   0.000000
   70  C  5  Z   -0.153770   0.000000  -0.028178   0.000000   0.000000
   71  C  5  X    0.000000  -0.393158   0.000000  -0.579629  -0.685343
   72  C  5  Y   -0.470135   0.000000  -0.453294   0.000000   0.000000
   73  C  5  Z    1.412756   0.000000   0.518064   0.000000   0.000000
   74  C  5 XX    0.134126   0.000000   0.179192   0.000000   0.000000
   75  C  5 YY   -0.081379   0.000000  -0.076910   0.000000   0.000000
   76  C  5 ZZ   -0.052746   0.000000  -0.102282   0.000000   0.000000
   77  C  5 XY    0.000000   0.035630   0.000000  -0.127509   0.018159
   78  C  5 XZ    0.000000   0.096064   0.000000  -0.006891  -0.026580
   79  C  5 YZ    0.019069   0.000000   0.002013   0.000000   0.000000
   80  H  6  S    0.415422   0.000000  -0.282074   0.000000   0.000000
   81  H  6  S   -0.924954   0.000000   0.430494   0.000000   0.000000
   82  H  6  X    0.000000   0.013975   0.000000  -0.012262  -0.025024
   83  H  6  Y   -0.068999   0.000000   0.037547   0.000000   0.000000
   84  H  6  Z   -0.082787   0.000000   0.090818   0.000000   0.000000
   85  H  7  S   -0.415422   0.000000  -0.282074   0.000000   0.000000
   86  H  7  S    0.924954   0.000000   0.430494   0.000000   0.000000
   87  H  7  X    0.000000  -0.013975   0.000000  -0.012262   0.025024
   88  H  7  Y   -0.068999   0.000000  -0.037547   0.000000   0.000000
   89  H  7  Z    0.082787   0.000000   0.090818   0.000000   0.000000
   90  H  8  S   -0.112250   0.000000   0.267257   0.000000   0.000000
   91  H  8  S    0.391726   0.000000  -0.401240   0.000000   0.000000
   92  H  8  X    0.000000  -0.012282   0.000000  -0.027073   0.050747
   93  H  8  Y    0.037420   0.000000  -0.036916   0.000000   0.000000
   94  H  8  Z    0.011555   0.000000   0.047769   0.000000   0.000000
   95  H  9  S    0.112250   0.000000   0.267257   0.000000   0.000000
   96  H  9  S   -0.391726   0.000000  -0.401240   0.000000   0.000000
   97  H  9  X    0.000000   0.012282   0.000000  -0.027073  -0.050747
   98  H  9  Y    0.037420   0.000000   0.036916   0.000000   0.000000
   99  H  9  Z   -0.011555   0.000000   0.047769   0.000000   0.000000

                     46         47         48         49         50
                    0.8161     0.8428     0.8675     0.8766     0.9217
                     B2         B1         A2         A1         B2  
    1  S  1  S    0.000000   0.000000   0.000000  -0.008754   0.000000
    2  S  1  S    0.000000   0.000000   0.000000  -0.062647   0.000000
    3  S  1  S    0.000000   0.000000   0.000000  -0.091351   0.000000
    4  S  1  S    0.000000   0.000000   0.000000   0.483388   0.000000
    5  S  1  X    0.000000  -0.137293   0.000000   0.000000   0.000000
    6  S  1  Y   -0.078911   0.000000   0.000000   0.000000   0.039798
    7  S  1  Z    0.000000   0.000000   0.000000   0.022455   0.000000
    8  S  1  X    0.000000  -0.710994   0.000000   0.000000   0.000000
    9  S  1  Y   -0.442642   0.000000   0.000000   0.000000   0.260564
   10  S  1  Z    0.000000   0.000000   0.000000   0.160869   0.000000
   11  S  1  X    0.000000   1.034611   0.000000   0.000000   0.000000
   12  S  1  Y    1.571475   0.000000   0.000000   0.000000  -1.595601
   13  S  1  Z    0.000000   0.000000   0.000000  -0.648980   0.000000
   14  S  1 XX    0.000000   0.000000   0.000000  -0.088287   0.000000
   15  S  1 YY    0.000000   0.000000   0.000000  -0.214950   0.000000
   16  S  1 ZZ    0.000000   0.000000   0.000000   0.303237   0.000000
   17  S  1 XY    0.000000   0.000000   0.565287   0.000000   0.000000
   18  S  1 XZ    0.000000  -0.620504   0.000000   0.000000   0.000000
   19  S  1 YZ   -0.211285   0.000000   0.000000   0.000000   0.380745
   20  C  2  S   -0.044995   0.000000   0.000000   0.035817   0.140167
   21  C  2  S   -0.031573   0.000000   0.000000   0.086594   0.291781
   22  C  2  S    0.480296   0.000000   0.000000  -1.548651  -1.163051
   23  C  2  X    0.000000   0.267331  -0.326015   0.000000   0.000000
   24  C  2  Y   -0.425065   0.000000   0.000000   0.288949   0.230346
   25  C  2  Z   -0.155795   0.000000   0.000000  -0.302300   0.101008
   26  C  2  X    0.000000  -0.696687   0.823207   0.000000   0.000000
   27  C  2  Y    1.243624   0.000000   0.000000  -1.461533  -1.451622
   28  C  2  Z    0.546333   0.000000   0.000000   1.353696  -1.015661
   29  C  2 XX    0.024665   0.000000   0.000000   0.074620  -0.025250
   30  C  2 YY   -0.154398   0.000000   0.000000   0.087457   0.011333
   31  C  2 ZZ    0.129733   0.000000   0.000000  -0.162076   0.013917
   32  C  2 XY    0.000000   0.151463  -0.059876   0.000000   0.000000
   33  C  2 XZ    0.000000   0.040883  -0.144990   0.000000   0.000000
   34  C  2 YZ    0.122497   0.000000   0.000000   0.056839   0.047048
   35  C  3  S    0.044995   0.000000   0.000000   0.035817  -0.140167
   36  C  3  S    0.031573   0.000000   0.000000   0.086594  -0.291781
   37  C  3  S   -0.480296   0.000000   0.000000  -1.548651   1.163051
   38  C  3  X    0.000000   0.267331   0.326015   0.000000   0.000000
   39  C  3  Y   -0.425065   0.000000   0.000000  -0.288949   0.230346
   40  C  3  Z    0.155795   0.000000   0.000000  -0.302300  -0.101008
   41  C  3  X    0.000000  -0.696687  -0.823207   0.000000   0.000000
   42  C  3  Y    1.243624   0.000000   0.000000   1.461533  -1.451622
   43  C  3  Z   -0.546333   0.000000   0.000000   1.353696   1.015661
   44  C  3 XX   -0.024665   0.000000   0.000000   0.074620   0.025250
   45  C  3 YY    0.154398   0.000000   0.000000   0.087457  -0.011333
   46  C  3 ZZ   -0.129733   0.000000   0.000000  -0.162076  -0.013917
   47  C  3 XY    0.000000  -0.151463  -0.059876   0.000000   0.000000
   48  C  3 XZ    0.000000   0.040883   0.144990   0.000000   0.000000
   49  C  3 YZ    0.122497   0.000000   0.000000  -0.056839   0.047048
   50  C  4  S   -0.024735   0.000000   0.000000   0.057967   0.041599
   51  C  4  S   -0.040074   0.000000   0.000000   0.142645   0.097568
   52  C  4  S    0.750236   0.000000   0.000000   1.005015   1.778277
   53  C  4  X    0.000000  -0.086915   0.474039   0.000000   0.000000
   54  C  4  Y   -0.236240   0.000000   0.000000  -0.057263  -0.502318
   55  C  4  Z   -0.083146   0.000000   0.000000  -0.420852  -0.305095
   56  C  4  X    0.000000   0.220307  -1.174168   0.000000   0.000000
   57  C  4  Y    1.026891   0.000000   0.000000   0.138032   3.043234
   58  C  4  Z    0.168280   0.000000   0.000000   1.739259   1.342287
   59  C  4 XX   -0.031264   0.000000   0.000000  -0.080860  -0.102502
   60  C  4 YY    0.130230   0.000000   0.000000  -0.032065   0.184231
   61  C  4 ZZ   -0.098966   0.000000   0.000000   0.112925  -0.081729
   62  C  4 XY    0.000000   0.056981  -0.032648   0.000000   0.000000
   63  C  4 XZ    0.000000   0.071600  -0.018013   0.000000   0.000000
   64  C  4 YZ   -0.060714   0.000000   0.000000  -0.224241  -0.028062
   65  C  5  S    0.024735   0.000000   0.000000   0.057967  -0.041599
   66  C  5  S    0.040074   0.000000   0.000000   0.142645  -0.097568
   67  C  5  S   -0.750236   0.000000   0.000000   1.005015  -1.778277
   68  C  5  X    0.000000  -0.086915  -0.474039   0.000000   0.000000
   69  C  5  Y   -0.236240   0.000000   0.000000   0.057263  -0.502318
   70  C  5  Z    0.083146   0.000000   0.000000  -0.420852   0.305095
   71  C  5  X    0.000000   0.220307   1.174168   0.000000   0.000000
   72  C  5  Y    1.026891   0.000000   0.000000  -0.138032   3.043234
   73  C  5  Z   -0.168280   0.000000   0.000000   1.739259  -1.342287
   74  C  5 XX    0.031264   0.000000   0.000000  -0.080860   0.102502
   75  C  5 YY   -0.130230   0.000000   0.000000  -0.032065  -0.184231
   76  C  5 ZZ    0.098966   0.000000   0.000000   0.112925   0.081729
   77  C  5 XY    0.000000  -0.056981  -0.032648   0.000000   0.000000
   78  C  5 XZ    0.000000   0.071600   0.018013   0.000000   0.000000
   79  C  5 YZ   -0.060714   0.000000   0.000000   0.224241  -0.028062
   80  H  6  S   -0.065938   0.000000   0.000000  -0.059953   0.008031
   81  H  6  S    0.586901   0.000000   0.000000   1.122609   1.495138
   82  H  6  X    0.000000  -0.015409  -0.026082   0.000000   0.000000
   83  H  6  Y    0.046872   0.000000   0.000000   0.064457   0.055381
   84  H  6  Z    0.030734   0.000000   0.000000   0.092444   0.115444
   85  H  7  S    0.065938   0.000000   0.000000  -0.059953  -0.008031
   86  H  7  S   -0.586901   0.000000   0.000000   1.122609  -1.495138
   87  H  7  X    0.000000  -0.015409   0.026082   0.000000   0.000000
   88  H  7  Y    0.046872   0.000000   0.000000  -0.064457   0.055381
   89  H  7  Z   -0.030734   0.000000   0.000000   0.092444  -0.115444
   90  H  8  S   -0.236842   0.000000   0.000000   0.011621   0.060470
   91  H  8  S    1.101905   0.000000   0.000000  -0.930232  -0.450345
   92  H  8  X    0.000000  -0.050462   0.043125   0.000000   0.000000
   93  H  8  Y    0.130073   0.000000   0.000000  -0.066433  -0.022215
   94  H  8  Z   -0.043795   0.000000   0.000000   0.033192   0.016513
   95  H  9  S    0.236842   0.000000   0.000000   0.011621  -0.060470
   96  H  9  S   -1.101905   0.000000   0.000000  -0.930232   0.450345
   97  H  9  X    0.000000  -0.050462  -0.043125   0.000000   0.000000
   98  H  9  Y    0.130073   0.000000   0.000000   0.066433  -0.022215
   99  H  9  Z    0.043795   0.000000   0.000000   0.033192  -0.016513

                     51         52         53         54         55
                    0.9342     0.9778     0.9853     1.0797     1.1057
                     A1         B2         A1         B2         A1  
    1  S  1  S   -0.112853   0.000000   0.067258   0.000000   0.020835
    2  S  1  S   -0.820550   0.000000   0.488657   0.000000   0.150768
    3  S  1  S   -1.147016   0.000000   0.692770   0.000000   0.194901
    4  S  1  S    2.887918   0.000000  -1.756451   0.000000  -0.913176
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000   0.053063   0.000000  -0.009057   0.000000
    7  S  1  Z   -0.053313   0.000000   0.002447   0.000000   0.042261
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000   0.257925   0.000000  -0.049338   0.000000
   10  S  1  Z   -0.211640   0.000000  -0.043265   0.000000   0.192415
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000  -1.464822   0.000000   0.318887   0.000000
   13  S  1  Z   -0.733940   0.000000   0.337785   0.000000  -0.128466
   14  S  1 XX    0.025944   0.000000  -0.316264   0.000000   0.289863
   15  S  1 YY    0.095496   0.000000   0.098164   0.000000  -0.710642
   16  S  1 ZZ   -0.121440   0.000000   0.218100   0.000000   0.420779
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.095705   0.000000  -0.008219   0.000000
   20  C  2  S   -0.125017   0.223799  -0.202917   0.347566   0.146188
   21  C  2  S   -0.312915   0.473033  -0.458305   0.777548   0.342133
   22  C  2  S    0.759790   0.262276   0.355644  -3.502598  -0.869899
   23  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   24  C  2  Y    0.507020  -0.266640  -0.088530  -0.144646   0.068728
   25  C  2  Z    0.052660   0.453148  -0.345634  -0.147045   0.089848
   26  C  2  X    0.000000   0.000000   0.000000   0.000000   0.000000
   27  C  2  Y   -1.527818   1.431849  -0.167107   0.466792   0.494824
   28  C  2  Z   -0.560011  -2.246050   1.248784   1.480894   0.973851
   29  C  2 XX   -0.081098  -0.108553   0.037354  -0.019964  -0.020797
   30  C  2 YY    0.116263  -0.063135   0.105393   0.082202   0.071563
   31  C  2 ZZ   -0.035165   0.171688  -0.142747  -0.062239  -0.050766
   32  C  2 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   34  C  2 YZ   -0.119205  -0.123555   0.059409   0.085761  -0.018679
   35  C  3  S   -0.125017  -0.223799  -0.202917  -0.347566   0.146188
   36  C  3  S   -0.312915  -0.473033  -0.458305  -0.777548   0.342133
   37  C  3  S    0.759790  -0.262276   0.355644   3.502598  -0.869899
   38  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  3  Y   -0.507020  -0.266640   0.088530  -0.144646  -0.068728
   40  C  3  Z    0.052660  -0.453148  -0.345634   0.147045   0.089848
   41  C  3  X    0.000000   0.000000   0.000000   0.000000   0.000000
   42  C  3  Y    1.527818   1.431849   0.167107   0.466792  -0.494824
   43  C  3  Z   -0.560011   2.246050   1.248784  -1.480894   0.973851
   44  C  3 XX   -0.081098   0.108553   0.037354   0.019964  -0.020797
   45  C  3 YY    0.116263   0.063135   0.105393  -0.082202   0.071563
   46  C  3 ZZ   -0.035165  -0.171688  -0.142747   0.062239  -0.050766
   47  C  3 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.119205  -0.123555  -0.059409   0.085761   0.018679
   50  C  4  S   -0.039695   0.073241  -0.357318   0.242698  -0.096185
   51  C  4  S   -0.089410   0.205301  -0.822838   0.525468  -0.185966
   52  C  4  S    0.112033  -2.079834   2.287665  -1.561201   2.055907
   53  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  4  Y    0.054260  -0.050306   0.154089   0.299277   0.194302
   55  C  4  Z    0.153031   0.354676   0.073333  -0.333373   0.256667
   56  C  4  X    0.000000   0.000000   0.000000   0.000000   0.000000
   57  C  4  Y    0.173116   0.219052  -0.655487  -2.714881  -1.411992
   58  C  4  Z   -0.450380  -2.151343   0.082897   2.602039  -0.613069
   59  C  4 XX   -0.046356   0.075078   0.002705  -0.049397  -0.051186
   60  C  4 YY   -0.000807   0.031312  -0.075071  -0.185627   0.034241
   61  C  4 ZZ    0.047164  -0.106390   0.072367   0.235024   0.016945
   62  C  4 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   64  C  4 YZ    0.099072   0.054445   0.033514  -0.069508  -0.048831
   65  C  5  S   -0.039695  -0.073241  -0.357318  -0.242698  -0.096185
   66  C  5  S   -0.089410  -0.205301  -0.822838  -0.525468  -0.185966
   67  C  5  S    0.112033   2.079834   2.287665   1.561201   2.055907
   68  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   69  C  5  Y   -0.054260  -0.050306  -0.154089   0.299277  -0.194302
   70  C  5  Z    0.153031  -0.354676   0.073333   0.333373   0.256667
   71  C  5  X    0.000000   0.000000   0.000000   0.000000   0.000000
   72  C  5  Y   -0.173116   0.219052   0.655487  -2.714881   1.411992
   73  C  5  Z   -0.450380   2.151343   0.082897  -2.602039  -0.613069
   74  C  5 XX   -0.046356  -0.075078   0.002705   0.049397  -0.051186
   75  C  5 YY   -0.000807  -0.031312  -0.075071   0.185627   0.034241
   76  C  5 ZZ    0.047164   0.106390   0.072367  -0.235024   0.016945
   77  C  5 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   79  C  5 YZ   -0.099072   0.054445  -0.033514  -0.069508   0.048831
   80  H  6  S   -0.092860  -0.091618   0.006271   0.201798  -0.525118
   81  H  6  S   -0.410798  -0.601457  -0.680889   0.505407  -0.775330
   82  H  6  X    0.000000   0.000000   0.000000   0.000000   0.000000
   83  H  6  Y   -0.035033  -0.040750  -0.056581   0.043433  -0.071209
   84  H  6  Z   -0.039373   0.005880  -0.128594   0.046468  -0.024431
   85  H  7  S   -0.092860   0.091618   0.006271  -0.201798  -0.525118
   86  H  7  S   -0.410798   0.601457  -0.680889  -0.505407  -0.775330
   87  H  7  X    0.000000   0.000000   0.000000   0.000000   0.000000
   88  H  7  Y    0.035033  -0.040750   0.056581   0.043433   0.071209
   89  H  7  Z   -0.039373  -0.005880  -0.128594  -0.046468  -0.024431
   90  H  8  S    0.033798   0.201081  -0.167224   0.153852   0.031269
   91  H  8  S   -1.203627   1.165439  -0.461512   0.484719   0.208082
   92  H  8  X    0.000000   0.000000   0.000000   0.000000   0.000000
   93  H  8  Y   -0.187647   0.113225  -0.043866   0.103675   0.046156
   94  H  8  Z    0.031733  -0.002112  -0.006813  -0.044481   0.101086
   95  H  9  S    0.033798  -0.201081  -0.167224  -0.153852   0.031269
   96  H  9  S   -1.203627  -1.165439  -0.461512  -0.484719   0.208082
   97  H  9  X    0.000000   0.000000   0.000000   0.000000   0.000000
   98  H  9  Y    0.187647   0.113225   0.043866   0.103675  -0.046156
   99  H  9  Z    0.031733   0.002112  -0.006813   0.044481   0.101086

                     56         57         58         59         60
                    1.1421     1.1636     1.2144     1.2235     1.2460
                     B1         B2         A1         B1         B2  
    1  S  1  S    0.000000   0.000000   0.027453   0.000000   0.000000
    2  S  1  S    0.000000   0.000000   0.198978   0.000000   0.000000
    3  S  1  S    0.000000   0.000000   0.282336   0.000000   0.000000
    4  S  1  S    0.000000   0.000000  -0.482480   0.000000   0.000000
    5  S  1  X    0.028531   0.000000   0.000000  -0.014423   0.000000
    6  S  1  Y    0.000000   0.017073   0.000000   0.000000  -0.068128
    7  S  1  Z    0.000000   0.000000   0.007920   0.000000   0.000000
    8  S  1  X    0.131498   0.000000   0.000000  -0.042249   0.000000
    9  S  1  Y    0.000000   0.031577   0.000000   0.000000  -0.222424
   10  S  1  Z    0.000000   0.000000  -0.026077   0.000000   0.000000
   11  S  1  X   -0.224891   0.000000   0.000000   0.149922   0.000000
   12  S  1  Y    0.000000   0.219898   0.000000   0.000000   0.116828
   13  S  1  Z    0.000000   0.000000   0.016367   0.000000   0.000000
   14  S  1 XX    0.000000   0.000000  -0.126492   0.000000   0.000000
   15  S  1 YY    0.000000   0.000000  -0.406724   0.000000   0.000000
   16  S  1 ZZ    0.000000   0.000000   0.533216   0.000000   0.000000
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.303862   0.000000   0.000000  -0.171979   0.000000
   19  S  1 YZ    0.000000  -0.601783   0.000000   0.000000  -0.213510
   20  C  2  S    0.000000  -0.149146  -0.373719   0.000000  -0.157820
   21  C  2  S    0.000000  -0.263264  -0.812835   0.000000  -0.324873
   22  C  2  S    0.000000   0.212420   2.839860   0.000000   1.360513
   23  C  2  X   -0.085243   0.000000   0.000000  -0.109182   0.000000
   24  C  2  Y    0.000000  -0.071534  -0.072736   0.000000   0.123422
   25  C  2  Z    0.000000   0.189978   0.031535   0.000000   0.277385
   26  C  2  X    0.078868   0.000000   0.000000   0.018047   0.000000
   27  C  2  Y    0.000000   1.761549  -0.568650   0.000000  -1.374904
   28  C  2  Z    0.000000  -0.459185  -0.400829   0.000000  -0.693983
   29  C  2 XX    0.000000   0.114958  -0.017779   0.000000  -0.010487
   30  C  2 YY    0.000000   0.027395  -0.031310   0.000000  -0.150433
   31  C  2 ZZ    0.000000  -0.142353   0.049089   0.000000   0.160921
   32  C  2 XY    0.197089   0.000000   0.000000   0.046796   0.000000
   33  C  2 XZ   -0.163068   0.000000   0.000000  -0.245645   0.000000
   34  C  2 YZ    0.000000  -0.072893  -0.068965   0.000000  -0.088959
   35  C  3  S    0.000000   0.149146  -0.373719   0.000000   0.157820
   36  C  3  S    0.000000   0.263264  -0.812835   0.000000   0.324873
   37  C  3  S    0.000000  -0.212420   2.839860   0.000000  -1.360513
   38  C  3  X   -0.085243   0.000000   0.000000  -0.109182   0.000000
   39  C  3  Y    0.000000  -0.071534   0.072736   0.000000   0.123422
   40  C  3  Z    0.000000  -0.189978   0.031535   0.000000  -0.277385
   41  C  3  X    0.078868   0.000000   0.000000   0.018047   0.000000
   42  C  3  Y    0.000000   1.761549   0.568650   0.000000  -1.374904
   43  C  3  Z    0.000000   0.459185  -0.400829   0.000000   0.693983
   44  C  3 XX    0.000000  -0.114958  -0.017779   0.000000   0.010487
   45  C  3 YY    0.000000  -0.027395  -0.031310   0.000000   0.150433
   46  C  3 ZZ    0.000000   0.142353   0.049089   0.000000  -0.160921
   47  C  3 XY   -0.197089   0.000000   0.000000  -0.046796   0.000000
   48  C  3 XZ   -0.163068   0.000000   0.000000  -0.245645   0.000000
   49  C  3 YZ    0.000000  -0.072893   0.068965   0.000000  -0.088959
   50  C  4  S    0.000000  -0.040191   0.259934   0.000000   0.359523
   51  C  4  S    0.000000  -0.120836   0.581576   0.000000   0.800436
   52  C  4  S    0.000000  -1.217271  -1.970426   0.000000  -1.675411
   53  C  4  X   -0.195058   0.000000   0.000000   0.088766   0.000000
   54  C  4  Y    0.000000  -0.179456  -0.148653   0.000000   0.007395
   55  C  4  Z    0.000000  -0.211309   0.139819   0.000000   0.079142
   56  C  4  X    0.119337   0.000000   0.000000  -0.074374   0.000000
   57  C  4  Y    0.000000  -0.145229   0.824857   0.000000   1.266877
   58  C  4  Z    0.000000   1.100099  -0.579327   0.000000   0.654184
   59  C  4 XX    0.000000   0.052146  -0.062358   0.000000  -0.024443
   60  C  4 YY    0.000000   0.023717   0.137808   0.000000  -0.047552
   61  C  4 ZZ    0.000000  -0.075863  -0.075450   0.000000   0.071994
   62  C  4 XY    0.114684   0.000000   0.000000  -0.458934   0.000000
   63  C  4 XZ    0.369773   0.000000   0.000000   0.071753   0.000000
   64  C  4 YZ    0.000000   0.070583   0.145685   0.000000   0.152724
   65  C  5  S    0.000000   0.040191   0.259934   0.000000  -0.359523
   66  C  5  S    0.000000   0.120836   0.581576   0.000000  -0.800436
   67  C  5  S    0.000000   1.217271  -1.970426   0.000000   1.675411
   68  C  5  X   -0.195058   0.000000   0.000000   0.088766   0.000000
   69  C  5  Y    0.000000  -0.179456   0.148653   0.000000   0.007395
   70  C  5  Z    0.000000   0.211309   0.139819   0.000000  -0.079142
   71  C  5  X    0.119337   0.000000   0.000000  -0.074374   0.000000
   72  C  5  Y    0.000000  -0.145229  -0.824857   0.000000   1.266877
   73  C  5  Z    0.000000  -1.100099  -0.579327   0.000000  -0.654184
   74  C  5 XX    0.000000  -0.052146  -0.062358   0.000000   0.024443
   75  C  5 YY    0.000000  -0.023717   0.137808   0.000000   0.047552
   76  C  5 ZZ    0.000000   0.075863  -0.075450   0.000000  -0.071994
   77  C  5 XY   -0.114684   0.000000   0.000000   0.458934   0.000000
   78  C  5 XZ    0.369773   0.000000   0.000000   0.071753   0.000000
   79  C  5 YZ    0.000000   0.070583  -0.145685   0.000000   0.152724
   80  H  6  S    0.000000   0.326304   0.081357   0.000000   0.553367
   81  H  6  S    0.000000   0.480440   0.188329   0.000000   0.697268
   82  H  6  X   -0.191392   0.000000   0.000000   0.140650   0.000000
   83  H  6  Y    0.000000  -0.054698   0.044484   0.000000  -0.011763
   84  H  6  Z    0.000000   0.070083   0.027697   0.000000  -0.004886
   85  H  7  S    0.000000  -0.326304   0.081357   0.000000  -0.553367
   86  H  7  S    0.000000  -0.480440   0.188329   0.000000  -0.697268
   87  H  7  X   -0.191392   0.000000   0.000000   0.140650   0.000000
   88  H  7  Y    0.000000  -0.054698  -0.044484   0.000000  -0.011763
   89  H  7  Z    0.000000  -0.070083   0.027697   0.000000   0.004886
   90  H  8  S    0.000000   0.540309  -0.587801   0.000000  -0.538909
   91  H  8  S    0.000000   0.657678  -0.502296   0.000000  -0.561587
   92  H  8  X   -0.121960   0.000000   0.000000  -0.138611   0.000000
   93  H  8  Y    0.000000  -0.039457  -0.002231   0.000000   0.028227
   94  H  8  Z    0.000000   0.033258   0.049098   0.000000  -0.029302
   95  H  9  S    0.000000  -0.540309  -0.587801   0.000000   0.538909
   96  H  9  S    0.000000  -0.657678  -0.502296   0.000000   0.561587
   97  H  9  X   -0.121960   0.000000   0.000000  -0.138611   0.000000
   98  H  9  Y    0.000000  -0.039457   0.002231   0.000000   0.028227
   99  H  9  Z    0.000000  -0.033258   0.049098   0.000000   0.029302

                     61         62         63         64         65
                    1.2807     1.3127     1.3465     1.4099     1.5221
                     A2         A1         B2         A1         A2  
    1  S  1  S    0.000000  -0.192638   0.000000  -0.091232   0.000000
    2  S  1  S    0.000000  -1.398456   0.000000  -0.645409   0.000000
    3  S  1  S    0.000000  -1.851196   0.000000  -0.788576   0.000000
    4  S  1  S    0.000000   3.653236   0.000000   4.149824   0.000000
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000   0.000000   0.038643   0.000000   0.000000
    7  S  1  Z    0.000000   0.087881   0.000000  -0.104325   0.000000
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000   0.000000   0.063910   0.000000   0.000000
   10  S  1  Z    0.000000   0.285303   0.000000  -0.396916   0.000000
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000   0.000000  -0.861411   0.000000   0.000000
   13  S  1  Z    0.000000  -1.766318   0.000000  -1.763077   0.000000
   14  S  1 XX    0.000000  -0.704885   0.000000  -0.025813   0.000000
   15  S  1 YY    0.000000   0.288795   0.000000  -0.387549   0.000000
   16  S  1 ZZ    0.000000   0.416091   0.000000   0.413361   0.000000
   17  S  1 XY    0.052907   0.000000   0.000000   0.000000   0.577653
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.000000   0.861569   0.000000   0.000000
   20  C  2  S    0.000000   0.104119  -0.171353   0.395067   0.000000
   21  C  2  S    0.000000   0.146565  -0.484338   0.793307   0.000000
   22  C  2  S    0.000000  -1.966508  -1.362155  -3.986855   0.000000
   23  C  2  X   -0.159891   0.000000   0.000000   0.000000   0.054260
   24  C  2  Y    0.000000  -0.342948  -0.411383   0.125997   0.000000
   25  C  2  Z    0.000000  -0.146845  -0.100720   0.077045   0.000000
   26  C  2  X    0.221148   0.000000   0.000000   0.000000   0.336957
   27  C  2  Y    0.000000  -0.227310  -0.071520  -3.283261   0.000000
   28  C  2  Z    0.000000  -0.145789  -0.058738   0.649493   0.000000
   29  C  2 XX    0.000000  -0.162850   0.071836  -0.031112   0.000000
   30  C  2 YY    0.000000   0.124490  -0.019207  -0.007154   0.000000
   31  C  2 ZZ    0.000000   0.038360  -0.052630   0.038265   0.000000
   32  C  2 XY    0.306874   0.000000   0.000000   0.000000   0.404601
   33  C  2 XZ   -0.209994   0.000000   0.000000   0.000000   0.358425
   34  C  2 YZ    0.000000  -0.070841   0.067383   0.127337   0.000000
   35  C  3  S    0.000000   0.104119   0.171353   0.395067   0.000000
   36  C  3  S    0.000000   0.146565   0.484338   0.793307   0.000000
   37  C  3  S    0.000000  -1.966508   1.362155  -3.986855   0.000000
   38  C  3  X    0.159891   0.000000   0.000000   0.000000  -0.054260
   39  C  3  Y    0.000000   0.342948  -0.411383  -0.125997   0.000000
   40  C  3  Z    0.000000  -0.146845   0.100720   0.077045   0.000000
   41  C  3  X   -0.221148   0.000000   0.000000   0.000000  -0.336957
   42  C  3  Y    0.000000   0.227310  -0.071520   3.283261   0.000000
   43  C  3  Z    0.000000  -0.145789   0.058738   0.649493   0.000000
   44  C  3 XX    0.000000  -0.162850  -0.071836  -0.031112   0.000000
   45  C  3 YY    0.000000   0.124490   0.019207  -0.007154   0.000000
   46  C  3 ZZ    0.000000   0.038360   0.052630   0.038265   0.000000
   47  C  3 XY    0.306874   0.000000   0.000000   0.000000   0.404601
   48  C  3 XZ    0.209994   0.000000   0.000000   0.000000  -0.358425
   49  C  3 YZ    0.000000   0.070841   0.067383  -0.127337   0.000000
   50  C  4  S    0.000000  -0.034852  -0.022469  -0.192654   0.000000
   51  C  4  S    0.000000  -0.054836   0.022251  -0.366010   0.000000
   52  C  4  S    0.000000   0.666141   1.502617   2.123110   0.000000
   53  C  4  X   -0.150852   0.000000   0.000000   0.000000   0.074016
   54  C  4  Y    0.000000  -0.064894   0.099927  -0.243938   0.000000
   55  C  4  Z    0.000000   0.041433   0.057643   0.087381   0.000000
   56  C  4  X    0.139818   0.000000   0.000000   0.000000  -0.228549
   57  C  4  Y    0.000000  -0.326110   1.077305   1.089416   0.000000
   58  C  4  Z    0.000000  -0.182108   2.003220   2.056750   0.000000
   59  C  4 XX    0.000000  -0.168775   0.006267   0.038190   0.000000
   60  C  4 YY    0.000000   0.094776   0.034246  -0.208560   0.000000
   61  C  4 ZZ    0.000000   0.073999  -0.040513   0.170370   0.000000
   62  C  4 XY    0.053544   0.000000   0.000000   0.000000   0.166038
   63  C  4 XZ    0.262158   0.000000   0.000000   0.000000  -0.197910
   64  C  4 YZ    0.000000   0.024645   0.106568   0.043298   0.000000
   65  C  5  S    0.000000  -0.034852   0.022469  -0.192654   0.000000
   66  C  5  S    0.000000  -0.054836  -0.022251  -0.366010   0.000000
   67  C  5  S    0.000000   0.666141  -1.502617   2.123110   0.000000
   68  C  5  X    0.150852   0.000000   0.000000   0.000000  -0.074016
   69  C  5  Y    0.000000   0.064894   0.099927   0.243938   0.000000
   70  C  5  Z    0.000000   0.041433  -0.057643   0.087381   0.000000
   71  C  5  X   -0.139818   0.000000   0.000000   0.000000   0.228549
   72  C  5  Y    0.000000   0.326110   1.077305  -1.089416   0.000000
   73  C  5  Z    0.000000  -0.182108  -2.003220   2.056750   0.000000
   74  C  5 XX    0.000000  -0.168775  -0.006267   0.038190   0.000000
   75  C  5 YY    0.000000   0.094776  -0.034246  -0.208560   0.000000
   76  C  5 ZZ    0.000000   0.073999   0.040513   0.170370   0.000000
   77  C  5 XY    0.053544   0.000000   0.000000   0.000000   0.166038
   78  C  5 XZ   -0.262158   0.000000   0.000000   0.000000   0.197910
   79  C  5 YZ    0.000000  -0.024645   0.106568  -0.043298   0.000000
   80  H  6  S    0.000000  -0.316944   0.541752   0.388282   0.000000
   81  H  6  S    0.000000  -0.185157   0.675763   0.659815   0.000000
   82  H  6  X   -0.209863   0.000000   0.000000   0.000000   0.197738
   83  H  6  Y    0.000000  -0.004728  -0.097134  -0.013729   0.000000
   84  H  6  Z    0.000000   0.028982  -0.063921  -0.108274   0.000000
   85  H  7  S    0.000000  -0.316944  -0.541752   0.388282   0.000000
   86  H  7  S    0.000000  -0.185157  -0.675763   0.659815   0.000000
   87  H  7  X    0.209863   0.000000   0.000000   0.000000  -0.197738
   88  H  7  Y    0.000000   0.004728  -0.097134   0.013729   0.000000
   89  H  7  Z    0.000000   0.028982   0.063921  -0.108274   0.000000
   90  H  8  S    0.000000  -0.010317   0.183304  -0.521305   0.000000
   91  H  8  S    0.000000   0.245657   0.028232  -0.811891   0.000000
   92  H  8  X   -0.254174   0.000000   0.000000   0.000000  -0.183518
   93  H  8  Y    0.000000   0.048181  -0.010145   0.142777   0.000000
   94  H  8  Z    0.000000  -0.069549  -0.107384  -0.098110   0.000000
   95  H  9  S    0.000000  -0.010317  -0.183304  -0.521305   0.000000
   96  H  9  S    0.000000   0.245657  -0.028232  -0.811891   0.000000
   97  H  9  X    0.254174   0.000000   0.000000   0.000000   0.183518
   98  H  9  Y    0.000000  -0.048181  -0.010145  -0.142777   0.000000
   99  H  9  Z    0.000000  -0.069549   0.107384  -0.098110   0.000000

                     66         67         68         69         70
                    1.5354     1.5877     1.6342     1.7425     1.7529
                     B2         B1         A1         A2         A1  
    1  S  1  S    0.000000   0.000000  -0.093364   0.000000  -0.058740
    2  S  1  S    0.000000   0.000000  -0.674900   0.000000  -0.403650
    3  S  1  S    0.000000   0.000000  -0.871546   0.000000  -0.413053
    4  S  1  S    0.000000   0.000000   2.031381   0.000000   2.093276
    5  S  1  X    0.000000   0.013940   0.000000   0.000000   0.000000
    6  S  1  Y    0.140588   0.000000   0.000000   0.000000   0.000000
    7  S  1  Z    0.000000   0.000000   0.020339   0.000000  -0.066236
    8  S  1  X    0.000000  -0.019963   0.000000   0.000000   0.000000
    9  S  1  Y    0.470191   0.000000   0.000000   0.000000   0.000000
   10  S  1  Z    0.000000   0.000000   0.013037   0.000000  -0.332280
   11  S  1  X    0.000000  -0.518556   0.000000   0.000000   0.000000
   12  S  1  Y   -0.002421   0.000000   0.000000   0.000000   0.000000
   13  S  1  Z    0.000000   0.000000  -0.878882   0.000000  -0.658018
   14  S  1 XX    0.000000   0.000000  -0.383957   0.000000  -0.329321
   15  S  1 YY    0.000000   0.000000  -0.061522   0.000000   0.165978
   16  S  1 ZZ    0.000000   0.000000   0.445479   0.000000   0.163344
   17  S  1 XY    0.000000   0.000000   0.000000  -0.063395   0.000000
   18  S  1 XZ    0.000000   0.548764   0.000000   0.000000   0.000000
   19  S  1 YZ   -0.009482   0.000000   0.000000   0.000000   0.000000
   20  C  2  S   -0.387690   0.000000   0.071598   0.000000  -0.051409
   21  C  2  S   -0.779267   0.000000   0.087882   0.000000  -0.165869
   22  C  2  S    6.155439   0.000000  -0.645296   0.000000  -0.985153
   23  C  2  X    0.000000   0.054610   0.000000   0.033647   0.000000
   24  C  2  Y   -0.180622   0.000000  -0.011679   0.000000  -0.143061
   25  C  2  Z   -0.292404   0.000000  -0.043072   0.000000   0.119134
   26  C  2  X    0.000000   0.527317   0.000000   0.427027   0.000000
   27  C  2  Y    3.668443   0.000000  -0.192825   0.000000  -0.319177
   28  C  2  Z   -1.971862   0.000000  -0.442336   0.000000  -0.748033
   29  C  2 XX   -0.058387   0.000000   0.235290   0.000000   0.060881
   30  C  2 YY    0.013688   0.000000  -0.373752   0.000000  -0.158970
   31  C  2 ZZ    0.044699   0.000000   0.138462   0.000000   0.098089
   32  C  2 XY    0.000000   0.407072   0.000000  -0.022117   0.000000
   33  C  2 XZ    0.000000   0.258039   0.000000  -0.375466   0.000000
   34  C  2 YZ   -0.296540   0.000000   0.084715   0.000000  -0.321398
   35  C  3  S    0.387690   0.000000   0.071598   0.000000  -0.051409
   36  C  3  S    0.779267   0.000000   0.087882   0.000000  -0.165869
   37  C  3  S   -6.155439   0.000000  -0.645296   0.000000  -0.985153
   38  C  3  X    0.000000   0.054610   0.000000  -0.033647   0.000000
   39  C  3  Y   -0.180622   0.000000   0.011679   0.000000   0.143061
   40  C  3  Z    0.292404   0.000000  -0.043072   0.000000   0.119134
   41  C  3  X    0.000000   0.527317   0.000000  -0.427027   0.000000
   42  C  3  Y    3.668443   0.000000   0.192825   0.000000   0.319177
   43  C  3  Z    1.971862   0.000000  -0.442336   0.000000  -0.748033
   44  C  3 XX    0.058387   0.000000   0.235290   0.000000   0.060881
   45  C  3 YY   -0.013688   0.000000  -0.373752   0.000000  -0.158970
   46  C  3 ZZ   -0.044699   0.000000   0.138462   0.000000   0.098089
   47  C  3 XY    0.000000  -0.407072   0.000000  -0.022117   0.000000
   48  C  3 XZ    0.000000   0.258039   0.000000   0.375466   0.000000
   49  C  3 YZ   -0.296540   0.000000  -0.084715   0.000000   0.321398
   50  C  4  S    0.614044   0.000000   0.125475   0.000000   0.039793
   51  C  4  S    1.182546   0.000000   0.239752   0.000000   0.104853
   52  C  4  S  -10.695301   0.000000  -0.651488   0.000000   0.000107
   53  C  4  X    0.000000   0.011933   0.000000  -0.164421   0.000000
   54  C  4  Y   -0.043819   0.000000   0.006093   0.000000   0.192270
   55  C  4  Z    0.051973   0.000000   0.187506   0.000000  -0.040254
   56  C  4  X    0.000000  -0.259500   0.000000  -0.852159   0.000000
   57  C  4  Y   -3.486241   0.000000   0.339768   0.000000  -0.375472
   58  C  4  Z   -5.387422   0.000000  -0.068210   0.000000   0.289286
   59  C  4 XX    0.109582   0.000000   0.254789   0.000000   0.022764
   60  C  4 YY   -0.036233   0.000000   0.059815   0.000000  -0.261149
   61  C  4 ZZ   -0.073349   0.000000  -0.314604   0.000000   0.238385
   62  C  4 XY    0.000000   0.046026   0.000000  -0.404304   0.000000
   63  C  4 XZ    0.000000  -0.183635   0.000000  -0.165545   0.000000
   64  C  4 YZ   -0.177433   0.000000  -0.271161   0.000000  -0.181388
   65  C  5  S   -0.614044   0.000000   0.125475   0.000000   0.039793
   66  C  5  S   -1.182546   0.000000   0.239752   0.000000   0.104853
   67  C  5  S   10.695301   0.000000  -0.651488   0.000000   0.000107
   68  C  5  X    0.000000   0.011933   0.000000   0.164421   0.000000
   69  C  5  Y   -0.043819   0.000000  -0.006093   0.000000  -0.192270
   70  C  5  Z   -0.051973   0.000000   0.187506   0.000000  -0.040254
   71  C  5  X    0.000000  -0.259500   0.000000   0.852159   0.000000
   72  C  5  Y   -3.486241   0.000000  -0.339768   0.000000   0.375472
   73  C  5  Z    5.387422   0.000000  -0.068210   0.000000   0.289286
   74  C  5 XX   -0.109582   0.000000   0.254789   0.000000   0.022764
   75  C  5 YY    0.036233   0.000000   0.059815   0.000000  -0.261149
   76  C  5 ZZ    0.073349   0.000000  -0.314604   0.000000   0.238385
   77  C  5 XY    0.000000  -0.046026   0.000000  -0.404304   0.000000
   78  C  5 XZ    0.000000  -0.183635   0.000000   0.165545   0.000000
   79  C  5 YZ   -0.177433   0.000000   0.271161   0.000000   0.181388
   80  H  6  S   -0.416385   0.000000   0.523032   0.000000   0.058957
   81  H  6  S   -1.408159   0.000000  -0.069799   0.000000  -0.031818
   82  H  6  X    0.000000   0.232286   0.000000   0.438954   0.000000
   83  H  6  Y    0.142523   0.000000  -0.136046   0.000000   0.304625
   84  H  6  Z    0.202650   0.000000  -0.105082   0.000000  -0.238420
   85  H  7  S    0.416385   0.000000   0.523032   0.000000   0.058957
   86  H  7  S    1.408159   0.000000  -0.069799   0.000000  -0.031818
   87  H  7  X    0.000000   0.232286   0.000000  -0.438954   0.000000
   88  H  7  Y    0.142523   0.000000   0.136046   0.000000  -0.304625
   89  H  7  Z   -0.202650   0.000000  -0.105082   0.000000  -0.238420
   90  H  8  S    0.305492   0.000000   0.397507   0.000000   0.092888
   91  H  8  S    0.926319   0.000000  -0.029759   0.000000   0.025516
   92  H  8  X    0.000000  -0.349981   0.000000  -0.300948   0.000000
   93  H  8  Y   -0.146528   0.000000  -0.098409   0.000000   0.124982
   94  H  8  Z   -0.022823   0.000000  -0.016637   0.000000   0.284602
   95  H  9  S   -0.305492   0.000000   0.397507   0.000000   0.092888
   96  H  9  S   -0.926319   0.000000  -0.029759   0.000000   0.025516
   97  H  9  X    0.000000  -0.349981   0.000000   0.300948   0.000000
   98  H  9  Y   -0.146528   0.000000   0.098409   0.000000  -0.124982
   99  H  9  Z    0.022823   0.000000  -0.016637   0.000000   0.284602

                     71         72         73         74         75
                    1.8210     1.8380     1.8714     1.9240     1.9388
                     A1         B2         B1         A1         B1  
    1  S  1  S    0.026638   0.000000   0.000000  -0.080107   0.000000
    2  S  1  S    0.182461   0.000000   0.000000  -0.539951   0.000000
    3  S  1  S    0.185404   0.000000   0.000000  -0.514136   0.000000
    4  S  1  S   -0.177653   0.000000   0.000000   3.580663   0.000000
    5  S  1  X    0.000000   0.000000  -0.010314   0.000000   0.004790
    6  S  1  Y    0.000000  -0.033846   0.000000   0.000000   0.000000
    7  S  1  Z    0.003544   0.000000   0.000000  -0.136247   0.000000
    8  S  1  X    0.000000   0.000000  -0.079339   0.000000   0.048806
    9  S  1  Y    0.000000  -0.180216   0.000000   0.000000   0.000000
   10  S  1  Z    0.064758   0.000000   0.000000  -0.592068   0.000000
   11  S  1  X    0.000000   0.000000   0.036322   0.000000   0.028529
   12  S  1  Y    0.000000  -1.002042   0.000000   0.000000   0.000000
   13  S  1  Z    0.298053   0.000000   0.000000  -1.155137   0.000000
   14  S  1 XX    0.241113   0.000000   0.000000  -0.461108   0.000000
   15  S  1 YY   -0.039549   0.000000   0.000000   0.323572   0.000000
   16  S  1 ZZ   -0.201564   0.000000   0.000000   0.137536   0.000000
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.154696   0.000000  -0.070112
   19  S  1 YZ    0.000000   0.414598   0.000000   0.000000   0.000000
   20  C  2  S   -0.142565  -0.049112   0.000000   0.220417   0.000000
   21  C  2  S   -0.258532  -0.129613   0.000000   0.425779   0.000000
   22  C  2  S    0.567162  -0.722514   0.000000  -1.001243   0.000000
   23  C  2  X    0.000000   0.000000  -0.174178   0.000000   0.025580
   24  C  2  Y    0.038261  -0.108021   0.000000  -0.007052   0.000000
   25  C  2  Z    0.148398   0.038246   0.000000  -0.227128   0.000000
   26  C  2  X    0.000000   0.000000  -0.266760   0.000000   0.115800
   27  C  2  Y   -0.427049   0.172107   0.000000  -1.310111   0.000000
   28  C  2  Z   -0.527968  -1.232024   0.000000  -1.159476   0.000000
   29  C  2 XX   -0.306356   0.046342   0.000000   0.329441   0.000000
   30  C  2 YY   -0.016881  -0.251967   0.000000  -0.153090   0.000000
   31  C  2 ZZ    0.323236   0.205625   0.000000  -0.176350   0.000000
   32  C  2 XY    0.000000   0.000000   0.209698   0.000000   0.123887
   33  C  2 XZ    0.000000   0.000000   0.468802   0.000000  -0.529700
   34  C  2 YZ    0.131294  -0.203232   0.000000  -0.444328   0.000000
   35  C  3  S   -0.142565   0.049112   0.000000   0.220417   0.000000
   36  C  3  S   -0.258532   0.129613   0.000000   0.425779   0.000000
   37  C  3  S    0.567162   0.722514   0.000000  -1.001243   0.000000
   38  C  3  X    0.000000   0.000000  -0.174178   0.000000   0.025580
   39  C  3  Y   -0.038261  -0.108021   0.000000   0.007052   0.000000
   40  C  3  Z    0.148398  -0.038246   0.000000  -0.227128   0.000000
   41  C  3  X    0.000000   0.000000  -0.266760   0.000000   0.115800
   42  C  3  Y    0.427049   0.172107   0.000000   1.310111   0.000000
   43  C  3  Z   -0.527968   1.232024   0.000000  -1.159476   0.000000
   44  C  3 XX   -0.306356  -0.046342   0.000000   0.329441   0.000000
   45  C  3 YY   -0.016881   0.251967   0.000000  -0.153090   0.000000
   46  C  3 ZZ    0.323236  -0.205625   0.000000  -0.176350   0.000000
   47  C  3 XY    0.000000   0.000000  -0.209698   0.000000  -0.123887
   48  C  3 XZ    0.000000   0.000000   0.468802   0.000000  -0.529700
   49  C  3 YZ   -0.131294  -0.203232   0.000000   0.444328   0.000000
   50  C  4  S   -0.332263  -0.101722   0.000000  -0.012054   0.000000
   51  C  4  S   -0.705277  -0.252502   0.000000  -0.056887   0.000000
   52  C  4  S   -0.326152  -1.198637   0.000000  -0.813812   0.000000
   53  C  4  X    0.000000   0.000000   0.047427   0.000000  -0.273932
   54  C  4  Y   -0.208832   0.020159   0.000000  -0.019611   0.000000
   55  C  4  Z   -0.192246  -0.202996   0.000000  -0.029937   0.000000
   56  C  4  X    0.000000   0.000000   0.142457   0.000000  -0.229922
   57  C  4  Y    1.006778  -0.325970   0.000000   0.959833   0.000000
   58  C  4  Z    0.562145   0.827124   0.000000  -0.085500   0.000000
   59  C  4 XX   -0.360229  -0.048168   0.000000   0.047802   0.000000
   60  C  4 YY    0.292437  -0.084300   0.000000  -0.042704   0.000000
   61  C  4 ZZ    0.067792   0.132468   0.000000  -0.005099   0.000000
   62  C  4 XY    0.000000   0.000000  -0.138206   0.000000   0.404851
   63  C  4 XZ    0.000000   0.000000   0.538841   0.000000  -0.041347
   64  C  4 YZ   -0.181594  -0.109719   0.000000   0.080544   0.000000
   65  C  5  S   -0.332263   0.101722   0.000000  -0.012054   0.000000
   66  C  5  S   -0.705277   0.252502   0.000000  -0.056887   0.000000
   67  C  5  S   -0.326152   1.198637   0.000000  -0.813812   0.000000
   68  C  5  X    0.000000   0.000000   0.047427   0.000000  -0.273932
   69  C  5  Y    0.208832   0.020159   0.000000   0.019611   0.000000
   70  C  5  Z   -0.192246   0.202996   0.000000  -0.029937   0.000000
   71  C  5  X    0.000000   0.000000   0.142457   0.000000  -0.229922
   72  C  5  Y   -1.006778  -0.325970   0.000000  -0.959833   0.000000
   73  C  5  Z    0.562145  -0.827124   0.000000  -0.085500   0.000000
   74  C  5 XX   -0.360229   0.048168   0.000000   0.047802   0.000000
   75  C  5 YY    0.292437   0.084300   0.000000  -0.042704   0.000000
   76  C  5 ZZ    0.067792  -0.132468   0.000000  -0.005099   0.000000
   77  C  5 XY    0.000000   0.000000   0.138206   0.000000  -0.404851
   78  C  5 XZ    0.000000   0.000000   0.538841   0.000000  -0.041347
   79  C  5 YZ    0.181594  -0.109719   0.000000  -0.080544   0.000000
   80  H  6  S    0.331699   0.286014   0.000000   0.164111   0.000000
   81  H  6  S    0.297366   0.153030   0.000000   0.140806   0.000000
   82  H  6  X    0.000000   0.000000   0.327275   0.000000   0.583483
   83  H  6  Y   -0.175488   0.290975   0.000000  -0.376988   0.000000
   84  H  6  Z    0.023788  -0.203898   0.000000   0.355449   0.000000
   85  H  7  S    0.331699  -0.286014   0.000000   0.164111   0.000000
   86  H  7  S    0.297366  -0.153030   0.000000   0.140806   0.000000
   87  H  7  X    0.000000   0.000000   0.327275   0.000000   0.583483
   88  H  7  Y    0.175488   0.290975   0.000000   0.376988   0.000000
   89  H  7  Z    0.023788   0.203898   0.000000   0.355449   0.000000
   90  H  8  S   -0.084672   0.329544   0.000000  -0.139740   0.000000
   91  H  8  S   -0.186090   0.111210   0.000000  -0.176042   0.000000
   92  H  8  X    0.000000   0.000000   0.445817   0.000000   0.199743
   93  H  8  Y    0.065635   0.080297   0.000000   0.114983   0.000000
   94  H  8  Z    0.353991   0.498600   0.000000   0.238330   0.000000
   95  H  9  S   -0.084672  -0.329544   0.000000  -0.139740   0.000000
   96  H  9  S   -0.186090  -0.111210   0.000000  -0.176042   0.000000
   97  H  9  X    0.000000   0.000000   0.445817   0.000000   0.199743
   98  H  9  Y   -0.065635   0.080297   0.000000  -0.114983   0.000000
   99  H  9  Z    0.353991  -0.498600   0.000000   0.238330   0.000000

                     76         77         78         79         80
                    1.9532     2.0113     2.0236     2.0862     2.0971
                     B2         A2         B2         A1         B2  
    1  S  1  S    0.000000   0.000000   0.000000   0.048277   0.000000
    2  S  1  S    0.000000   0.000000   0.000000   0.355424   0.000000
    3  S  1  S    0.000000   0.000000   0.000000   0.482647   0.000000
    4  S  1  S    0.000000   0.000000   0.000000  -1.054293   0.000000
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.074310   0.000000   0.118544   0.000000   0.059504
    7  S  1  Z    0.000000   0.000000   0.000000  -0.027025   0.000000
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.372797   0.000000   0.508981   0.000000   0.216550
   10  S  1  Z    0.000000   0.000000   0.000000  -0.091088   0.000000
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.097813   0.000000   1.347163   0.000000  -0.272890
   13  S  1  Z    0.000000   0.000000   0.000000   0.369833   0.000000
   14  S  1 XX    0.000000   0.000000   0.000000   0.042595   0.000000
   15  S  1 YY    0.000000   0.000000   0.000000   0.029263   0.000000
   16  S  1 ZZ    0.000000   0.000000   0.000000  -0.071858   0.000000
   17  S  1 XY    0.000000  -0.004103   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ   -0.353258   0.000000  -0.671129   0.000000  -0.260964
   20  C  2  S    0.092809   0.000000  -0.297423  -0.220675  -0.281501
   21  C  2  S    0.244709   0.000000  -0.582423  -0.515373  -0.522104
   22  C  2  S    0.408491   0.000000  -0.667895  -0.628141   2.581919
   23  C  2  X    0.000000  -0.161236   0.000000   0.000000   0.000000
   24  C  2  Y    0.040648   0.000000  -0.068002  -0.094602  -0.004171
   25  C  2  Z    0.065100   0.000000   0.275763   0.523392  -0.004109
   26  C  2  X    0.000000  -0.079233   0.000000   0.000000   0.000000
   27  C  2  Y    0.532659   0.000000   1.316959  -0.021614   0.447031
   28  C  2  Z   -0.085726   0.000000   1.778907   0.756229  -1.482578
   29  C  2 XX   -0.011492   0.000000  -0.428570   0.193395  -0.383871
   30  C  2 YY   -0.372580   0.000000   0.278057   0.124526   0.345098
   31  C  2 ZZ    0.384073   0.000000   0.150513  -0.317921   0.038773
   32  C  2 XY    0.000000   0.466802   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000  -0.146000   0.000000   0.000000   0.000000
   34  C  2 YZ    0.279343   0.000000   0.341761  -0.111983   0.169275
   35  C  3  S   -0.092809   0.000000   0.297423  -0.220675   0.281501
   36  C  3  S   -0.244709   0.000000   0.582423  -0.515373   0.522104
   37  C  3  S   -0.408491   0.000000   0.667895  -0.628141  -2.581919
   38  C  3  X    0.000000   0.161236   0.000000   0.000000   0.000000
   39  C  3  Y    0.040648   0.000000  -0.068002   0.094602  -0.004171
   40  C  3  Z   -0.065100   0.000000  -0.275763   0.523392   0.004109
   41  C  3  X    0.000000   0.079233   0.000000   0.000000   0.000000
   42  C  3  Y    0.532659   0.000000   1.316959   0.021614   0.447031
   43  C  3  Z    0.085726   0.000000  -1.778907   0.756229   1.482578
   44  C  3 XX    0.011492   0.000000   0.428570   0.193395   0.383871
   45  C  3 YY    0.372580   0.000000  -0.278057   0.124526  -0.345098
   46  C  3 ZZ   -0.384073   0.000000  -0.150513  -0.317921  -0.038773
   47  C  3 XY    0.000000   0.466802   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.146000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.279343   0.000000   0.341761   0.111983   0.169275
   50  C  4  S    0.128051   0.000000  -0.098248   0.002692  -0.027990
   51  C  4  S    0.296555   0.000000  -0.180635   0.093210   0.046585
   52  C  4  S   -0.557076   0.000000   0.061723   1.202663   1.264172
   53  C  4  X    0.000000  -0.127335   0.000000   0.000000   0.000000
   54  C  4  Y    0.364223   0.000000  -0.071192  -0.241552   0.554166
   55  C  4  Z   -0.180537   0.000000   0.008980   0.262386  -0.073719
   56  C  4  X    0.000000  -0.094548   0.000000   0.000000   0.000000
   57  C  4  Y   -0.025954   0.000000  -1.962649  -0.228387   2.779191
   58  C  4  Z   -0.205377   0.000000   2.052233   0.624075  -1.297940
   59  C  4 XX    0.019310   0.000000  -0.160974  -0.352880  -0.476918
   60  C  4 YY    0.197290   0.000000  -0.005594  -0.124602   0.767846
   61  C  4 ZZ   -0.216600   0.000000   0.166568   0.477482  -0.290928
   62  C  4 XY    0.000000   0.099945   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000   0.267391   0.000000   0.000000   0.000000
   64  C  4 YZ   -0.177045   0.000000  -0.073136  -0.517076   0.086341
   65  C  5  S   -0.128051   0.000000   0.098248   0.002692   0.027990
   66  C  5  S   -0.296555   0.000000   0.180635   0.093210  -0.046585
   67  C  5  S    0.557076   0.000000  -0.061723   1.202663  -1.264172
   68  C  5  X    0.000000   0.127335   0.000000   0.000000   0.000000
   69  C  5  Y    0.364223   0.000000  -0.071192   0.241552   0.554166
   70  C  5  Z    0.180537   0.000000  -0.008980   0.262386   0.073719
   71  C  5  X    0.000000   0.094548   0.000000   0.000000   0.000000
   72  C  5  Y   -0.025954   0.000000  -1.962649   0.228387   2.779191
   73  C  5  Z    0.205377   0.000000  -2.052233   0.624075   1.297940
   74  C  5 XX   -0.019310   0.000000   0.160974  -0.352880   0.476918
   75  C  5 YY   -0.197290   0.000000   0.005594  -0.124602  -0.767846
   76  C  5 ZZ    0.216600   0.000000  -0.166568   0.477482   0.290928
   77  C  5 XY    0.000000   0.099945   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000  -0.267391   0.000000   0.000000   0.000000
   79  C  5 YZ   -0.177045   0.000000  -0.073136   0.517076   0.086341
   80  H  6  S    0.163805   0.000000   0.116793   0.014809  -0.101730
   81  H  6  S   -0.103894   0.000000   0.225149   0.045995   0.175767
   82  H  6  X    0.000000   0.420705   0.000000   0.000000   0.000000
   83  H  6  Y   -0.195984   0.000000   0.431904  -0.296472  -0.171757
   84  H  6  Z   -0.112168   0.000000  -0.304370  -0.001357   0.141316
   85  H  7  S   -0.163805   0.000000  -0.116793   0.014809   0.101730
   86  H  7  S    0.103894   0.000000  -0.225149   0.045995  -0.175767
   87  H  7  X    0.000000  -0.420705   0.000000   0.000000   0.000000
   88  H  7  Y   -0.195984   0.000000   0.431904   0.296472  -0.171757
   89  H  7  Z    0.112168   0.000000   0.304370  -0.001357  -0.141316
   90  H  8  S    0.359009   0.000000   0.142980  -0.043219  -0.217169
   91  H  8  S    0.015549   0.000000   0.361715  -0.005839   0.267537
   92  H  8  X    0.000000   0.643096   0.000000   0.000000   0.000000
   93  H  8  Y   -0.338445   0.000000  -0.010764   0.036465   0.160492
   94  H  8  Z   -0.018429   0.000000  -0.278221  -0.406436   0.414044
   95  H  9  S   -0.359009   0.000000  -0.142980  -0.043219   0.217169
   96  H  9  S   -0.015549   0.000000  -0.361715  -0.005839  -0.267537
   97  H  9  X    0.000000  -0.643096   0.000000   0.000000   0.000000
   98  H  9  Y   -0.338445   0.000000  -0.010764  -0.036465   0.160492
   99  H  9  Z    0.018429   0.000000   0.278221  -0.406436  -0.414044

                     81         82         83         84         85
                    2.2198     2.2245     2.2321     2.2672     2.3387
                     B1         A2         A1         B2         B2  
    1  S  1  S    0.000000   0.000000   0.026117   0.000000   0.000000
    2  S  1  S    0.000000   0.000000   0.175439   0.000000   0.000000
    3  S  1  S    0.000000   0.000000   0.170851   0.000000   0.000000
    4  S  1  S    0.000000   0.000000  -1.459243   0.000000   0.000000
    5  S  1  X    0.010738   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000   0.000000   0.000000   0.059668   0.012575
    7  S  1  Z    0.000000   0.000000   0.072028   0.000000   0.000000
    8  S  1  X    0.071935   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000   0.000000   0.000000   0.226639   0.017972
   10  S  1  Z    0.000000   0.000000   0.289521   0.000000   0.000000
   11  S  1  X    0.027295   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000   0.000000   0.000000  -0.111616   0.097262
   13  S  1  Z    0.000000   0.000000   0.687591   0.000000   0.000000
   14  S  1 XX    0.000000   0.000000   0.131535   0.000000   0.000000
   15  S  1 YY    0.000000   0.000000   0.120346   0.000000   0.000000
   16  S  1 ZZ    0.000000   0.000000  -0.251881   0.000000   0.000000
   17  S  1 XY    0.000000  -0.193320   0.000000   0.000000   0.000000
   18  S  1 XZ   -0.202816   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.000000   0.000000  -0.117459  -0.122833
   20  C  2  S    0.000000   0.000000  -0.288531  -0.241446   0.044858
   21  C  2  S    0.000000   0.000000  -0.522093  -0.398575   0.035889
   22  C  2  S    0.000000   0.000000   3.293641   3.607115   0.109162
   23  C  2  X   -0.011219   0.149967   0.000000   0.000000   0.000000
   24  C  2  Y    0.000000   0.000000   0.357769   0.273030   0.148107
   25  C  2  Z    0.000000   0.000000  -0.293700  -0.451244   0.091919
   26  C  2  X   -0.006255   0.139335   0.000000   0.000000   0.000000
   27  C  2  Y    0.000000   0.000000   1.236187   1.281064   0.174389
   28  C  2  Z    0.000000   0.000000  -1.038725  -1.663990   0.218705
   29  C  2 XX    0.000000   0.000000  -0.496100  -0.588370   0.266253
   30  C  2 YY    0.000000   0.000000   0.330921  -0.001121   0.337797
   31  C  2 ZZ    0.000000   0.000000   0.165180   0.589491  -0.604050
   32  C  2 XY   -0.674329  -0.020445   0.000000   0.000000   0.000000
   33  C  2 XZ    0.290702  -0.581223   0.000000   0.000000   0.000000
   34  C  2 YZ    0.000000   0.000000  -0.272058  -0.337166   0.337383
   35  C  3  S    0.000000   0.000000  -0.288531   0.241446  -0.044858
   36  C  3  S    0.000000   0.000000  -0.522093   0.398575  -0.035889
   37  C  3  S    0.000000   0.000000   3.293641  -3.607115  -0.109162
   38  C  3  X   -0.011219  -0.149967   0.000000   0.000000   0.000000
   39  C  3  Y    0.000000   0.000000  -0.357769   0.273030   0.148107
   40  C  3  Z    0.000000   0.000000  -0.293700   0.451244  -0.091919
   41  C  3  X   -0.006255  -0.139335   0.000000   0.000000   0.000000
   42  C  3  Y    0.000000   0.000000  -1.236187   1.281064   0.174389
   43  C  3  Z    0.000000   0.000000  -1.038725   1.663990  -0.218705
   44  C  3 XX    0.000000   0.000000  -0.496100   0.588370  -0.266253
   45  C  3 YY    0.000000   0.000000   0.330921   0.001121  -0.337797
   46  C  3 ZZ    0.000000   0.000000   0.165180  -0.589491   0.604050
   47  C  3 XY    0.674329  -0.020445   0.000000   0.000000   0.000000
   48  C  3 XZ    0.290702   0.581223   0.000000   0.000000   0.000000
   49  C  3 YZ    0.000000   0.000000   0.272058  -0.337166   0.337383
   50  C  4  S    0.000000   0.000000   0.275565   0.040266   0.541367
   51  C  4  S    0.000000   0.000000   0.505858  -0.033396   1.114458
   52  C  4  S    0.000000   0.000000  -2.649184  -4.074305  -2.680795
   53  C  4  X    0.022698   0.020575   0.000000   0.000000   0.000000
   54  C  4  Y    0.000000   0.000000   0.115577  -0.182188  -0.372650
   55  C  4  Z    0.000000   0.000000  -0.371231  -0.656105   0.110236
   56  C  4  X    0.017870  -0.028227   0.000000   0.000000   0.000000
   57  C  4  Y    0.000000   0.000000   0.150118   0.074110  -1.741723
   58  C  4  Z    0.000000   0.000000  -1.453110  -2.169010  -0.766389
   59  C  4 XX    0.000000   0.000000   0.481336   0.587614   0.181143
   60  C  4 YY    0.000000   0.000000  -0.020746  -0.298327  -0.052365
   61  C  4 ZZ    0.000000   0.000000  -0.460589  -0.289287  -0.128778
   62  C  4 XY    0.125204   0.900444   0.000000   0.000000   0.000000
   63  C  4 XZ    0.503841  -0.419026   0.000000   0.000000   0.000000
   64  C  4 YZ    0.000000   0.000000  -0.022833   0.140492  -0.323904
   65  C  5  S    0.000000   0.000000   0.275565  -0.040266  -0.541367
   66  C  5  S    0.000000   0.000000   0.505858   0.033396  -1.114458
   67  C  5  S    0.000000   0.000000  -2.649184   4.074305   2.680795
   68  C  5  X    0.022698  -0.020575   0.000000   0.000000   0.000000
   69  C  5  Y    0.000000   0.000000  -0.115577  -0.182188  -0.372650
   70  C  5  Z    0.000000   0.000000  -0.371231   0.656105  -0.110236
   71  C  5  X    0.017870   0.028227   0.000000   0.000000   0.000000
   72  C  5  Y    0.000000   0.000000  -0.150118   0.074110  -1.741723
   73  C  5  Z    0.000000   0.000000  -1.453110   2.169010   0.766389
   74  C  5 XX    0.000000   0.000000   0.481336  -0.587614  -0.181143
   75  C  5 YY    0.000000   0.000000  -0.020746   0.298327   0.052365
   76  C  5 ZZ    0.000000   0.000000  -0.460589   0.289287   0.128778
   77  C  5 XY   -0.125204   0.900444   0.000000   0.000000   0.000000
   78  C  5 XZ    0.503841   0.419026   0.000000   0.000000   0.000000
   79  C  5 YZ    0.000000   0.000000   0.022833   0.140492  -0.323904
   80  H  6  S    0.000000   0.000000   0.148712   0.051847  -0.034942
   81  H  6  S    0.000000   0.000000  -0.430407  -0.465667  -0.621721
   82  H  6  X    0.376332   0.112017   0.000000   0.000000   0.000000
   83  H  6  Y    0.000000   0.000000  -0.229486  -0.306215  -0.086595
   84  H  6  Z    0.000000   0.000000  -0.152210  -0.129171  -0.482559
   85  H  7  S    0.000000   0.000000   0.148712  -0.051847   0.034942
   86  H  7  S    0.000000   0.000000  -0.430407   0.465667   0.621721
   87  H  7  X    0.376332  -0.112017   0.000000   0.000000   0.000000
   88  H  7  Y    0.000000   0.000000   0.229486  -0.306215  -0.086595
   89  H  7  Z    0.000000   0.000000  -0.152210   0.129171   0.482559
   90  H  8  S    0.000000   0.000000  -0.167045  -0.024872  -0.001941
   91  H  8  S    0.000000   0.000000   0.499240   0.482005   0.064045
   92  H  8  X   -0.578871  -0.029360   0.000000   0.000000   0.000000
   93  H  8  Y    0.000000   0.000000   0.363367   0.233273   0.228693
   94  H  8  Z    0.000000   0.000000  -0.057396  -0.082857   0.277500
   95  H  9  S    0.000000   0.000000  -0.167045   0.024872   0.001941
   96  H  9  S    0.000000   0.000000   0.499240  -0.482005  -0.064045
   97  H  9  X   -0.578871   0.029360   0.000000   0.000000   0.000000
   98  H  9  Y    0.000000   0.000000  -0.363367   0.233273   0.228693
   99  H  9  Z    0.000000   0.000000  -0.057396   0.082857  -0.277500

                     86         87         88         89         90
                    2.4251     2.4557     2.6936     2.6954     2.7423
                     A1         A2         A1         B2         A1  
    1  S  1  S    0.051033   0.000000   0.002290   0.000000   0.006805
    2  S  1  S    0.362783   0.000000   0.012872   0.000000   0.082646
    3  S  1  S    0.436046   0.000000  -0.002369   0.000000   0.229154
    4  S  1  S   -1.924523   0.000000  -0.116128   0.000000   0.622872
    5  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.000000   0.000000   0.000000   0.109411   0.000000
    7  S  1  Z    0.019349   0.000000   0.010108   0.000000  -0.104511
    8  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.000000   0.000000   0.000000   0.426966   0.000000
   10  S  1  Z    0.026672   0.000000   0.059227   0.000000  -0.419984
   11  S  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.000000   0.000000   0.000000   0.050997   0.000000
   13  S  1  Z    0.732165   0.000000   0.094287   0.000000  -0.303491
   14  S  1 XX    0.146452   0.000000   0.070653   0.000000  -0.159868
   15  S  1 YY   -0.397332   0.000000   0.046989   0.000000  -0.030243
   16  S  1 ZZ    0.250880   0.000000  -0.117642   0.000000   0.190111
   17  S  1 XY    0.000000   0.012286   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ    0.000000   0.000000   0.000000  -0.387169   0.000000
   20  C  2  S   -0.167452   0.000000   0.103596   0.071239   0.261979
   21  C  2  S   -0.255927   0.000000   0.283625   0.241465   0.538207
   22  C  2  S    2.197848   0.000000   1.165627   3.306036  -1.282005
   23  C  2  X    0.000000   0.085027   0.000000   0.000000   0.000000
   24  C  2  Y   -0.131754   0.000000  -0.562624  -0.261065   0.121963
   25  C  2  Z   -0.158772   0.000000   0.147895  -0.274632  -0.214973
   26  C  2  X    0.000000   0.035602   0.000000   0.000000   0.000000
   27  C  2  Y    0.981249   0.000000  -0.124504   1.028885  -0.414234
   28  C  2  Z   -0.178506   0.000000  -0.183760  -1.014141   0.361921
   29  C  2 XX   -0.417793   0.000000  -0.230124  -0.369118   0.077502
   30  C  2 YY   -0.401399   0.000000   0.432183   0.270505  -0.212068
   31  C  2 ZZ    0.819191   0.000000  -0.202059   0.098613   0.134566
   32  C  2 XY    0.000000   0.500992   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000  -0.328583   0.000000   0.000000   0.000000
   34  C  2 YZ   -0.305518   0.000000  -0.035713   0.359083  -0.800786
   35  C  3  S   -0.167452   0.000000   0.103596  -0.071239   0.261979
   36  C  3  S   -0.255927   0.000000   0.283625  -0.241465   0.538207
   37  C  3  S    2.197848   0.000000   1.165627  -3.306036  -1.282005
   38  C  3  X    0.000000  -0.085027   0.000000   0.000000   0.000000
   39  C  3  Y    0.131754   0.000000   0.562624  -0.261065  -0.121963
   40  C  3  Z   -0.158772   0.000000   0.147895   0.274632  -0.214973
   41  C  3  X    0.000000  -0.035602   0.000000   0.000000   0.000000
   42  C  3  Y   -0.981249   0.000000   0.124504   1.028885   0.414234
   43  C  3  Z   -0.178506   0.000000  -0.183760   1.014141   0.361921
   44  C  3 XX   -0.417793   0.000000  -0.230124   0.369118   0.077502
   45  C  3 YY   -0.401399   0.000000   0.432183  -0.270505  -0.212068
   46  C  3 ZZ    0.819191   0.000000  -0.202059  -0.098613   0.134566
   47  C  3 XY    0.000000   0.500992   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.328583   0.000000   0.000000   0.000000
   49  C  3 YZ    0.305518   0.000000   0.035713   0.359083   0.800786
   50  C  4  S   -0.087461   0.000000   0.319487   0.272498  -0.329166
   51  C  4  S   -0.227875   0.000000   0.704580   0.373195  -0.643861
   52  C  4  S   -1.126819   0.000000  -0.185401  -6.069676   1.432704
   53  C  4  X    0.000000  -0.120973   0.000000   0.000000   0.000000
   54  C  4  Y    0.487951   0.000000  -0.243943  -0.127782  -0.327042
   55  C  4  Z   -0.330947   0.000000  -0.455232   0.314999  -0.553480
   56  C  4  X    0.000000  -0.065996   0.000000   0.000000   0.000000
   57  C  4  Y   -0.122267   0.000000  -0.093894  -1.364342  -0.212612
   58  C  4  Z   -0.651538   0.000000  -0.555594  -2.139086   0.302398
   59  C  4 XX    0.212853   0.000000  -0.072201   0.768006  -0.220085
   60  C  4 YY   -0.311595   0.000000  -0.228350  -0.527825   0.627151
   61  C  4 ZZ    0.098741   0.000000   0.300551  -0.240180  -0.407066
   62  C  4 XY    0.000000  -0.417601   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000  -0.790202   0.000000   0.000000   0.000000
   64  C  4 YZ    0.113301   0.000000   0.320508   0.420938   0.261864
   65  C  5  S   -0.087461   0.000000   0.319487  -0.272498  -0.329166
   66  C  5  S   -0.227875   0.000000   0.704580  -0.373195  -0.643861
   67  C  5  S   -1.126819   0.000000  -0.185401   6.069676   1.432704
   68  C  5  X    0.000000   0.120973   0.000000   0.000000   0.000000
   69  C  5  Y   -0.487951   0.000000   0.243943  -0.127782   0.327042
   70  C  5  Z   -0.330947   0.000000  -0.455232  -0.314999  -0.553480
   71  C  5  X    0.000000   0.065996   0.000000   0.000000   0.000000
   72  C  5  Y    0.122267   0.000000   0.093894  -1.364342   0.212612
   73  C  5  Z   -0.651538   0.000000  -0.555594   2.139086   0.302398
   74  C  5 XX    0.212853   0.000000  -0.072201  -0.768006  -0.220085
   75  C  5 YY   -0.311595   0.000000  -0.228350   0.527825   0.627151
   76  C  5 ZZ    0.098741   0.000000   0.300551   0.240180  -0.407066
   77  C  5 XY    0.000000  -0.417601   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000   0.790202   0.000000   0.000000   0.000000
   79  C  5 YZ   -0.113301   0.000000  -0.320508   0.420938  -0.261864
   80  H  6  S    0.032476   0.000000  -0.706882   0.271567  -0.383867
   81  H  6  S   -0.090052   0.000000  -0.381401  -0.302455  -0.185768
   82  H  6  X    0.000000  -0.555199   0.000000   0.000000   0.000000
   83  H  6  Y   -0.145816   0.000000  -0.569598   0.321586   0.136657
   84  H  6  Z    0.335550   0.000000  -0.586277   0.321500  -0.538344
   85  H  7  S    0.032476   0.000000  -0.706882  -0.271567  -0.383867
   86  H  7  S   -0.090052   0.000000  -0.381401   0.302455  -0.185768
   87  H  7  X    0.000000   0.555199   0.000000   0.000000   0.000000
   88  H  7  Y    0.145816   0.000000   0.569598   0.321586  -0.136657
   89  H  7  Z    0.335550   0.000000  -0.586277  -0.321500  -0.538344
   90  H  8  S    0.005325   0.000000  -0.740694  -0.345211  -0.080692
   91  H  8  S    0.084924   0.000000  -0.310297   0.042491  -0.069461
   92  H  8  X    0.000000   0.355753   0.000000   0.000000   0.000000
   93  H  8  Y   -0.299024   0.000000  -0.711281  -0.369747  -0.178281
   94  H  8  Z   -0.360941   0.000000   0.350363   0.500844  -0.414854
   95  H  9  S    0.005325   0.000000  -0.740694   0.345211  -0.080692
   96  H  9  S    0.084924   0.000000  -0.310297  -0.042491  -0.069461
   97  H  9  X    0.000000  -0.355753   0.000000   0.000000   0.000000
   98  H  9  Y    0.299024   0.000000   0.711281  -0.369747   0.178281
   99  H  9  Z   -0.360941   0.000000   0.350363  -0.500844  -0.414854

                     91         92         93         94
                    2.8588     2.9497     3.0594     3.5701
                     B2         B2         A1         B2  
    1  S  1  S    0.000000   0.000000   0.028620   0.000000
    2  S  1  S    0.000000   0.000000   0.208567   0.000000
    3  S  1  S    0.000000   0.000000   0.260536   0.000000
    4  S  1  S    0.000000   0.000000  -0.837229   0.000000
    5  S  1  X    0.000000   0.000000   0.000000   0.000000
    6  S  1  Y    0.012580   0.071761   0.000000  -0.028836
    7  S  1  Z    0.000000   0.000000   0.011426   0.000000
    8  S  1  X    0.000000   0.000000   0.000000   0.000000
    9  S  1  Y    0.062816   0.284151   0.000000  -0.149261
   10  S  1  Z    0.000000   0.000000   0.083304   0.000000
   11  S  1  X    0.000000   0.000000   0.000000   0.000000
   12  S  1  Y    0.028229  -0.065826   0.000000   0.076369
   13  S  1  Z    0.000000   0.000000   0.397622   0.000000
   14  S  1 XX    0.000000   0.000000   0.077331   0.000000
   15  S  1 YY    0.000000   0.000000   0.193050   0.000000
   16  S  1 ZZ    0.000000   0.000000  -0.270381   0.000000
   17  S  1 XY    0.000000   0.000000   0.000000   0.000000
   18  S  1 XZ    0.000000   0.000000   0.000000   0.000000
   19  S  1 YZ   -0.070858  -0.291045   0.000000   0.126459
   20  C  2  S   -0.005294  -0.389899   0.079656  -0.020751
   21  C  2  S   -0.082622  -0.809526   0.281555   0.034336
   22  C  2  S   -0.660454   0.799040   1.798742   1.443115
   23  C  2  X    0.000000   0.000000   0.000000   0.000000
   24  C  2  Y    0.758315   0.027664  -0.453455  -0.227868
   25  C  2  Z   -0.332673   0.411311   0.171908   0.204795
   26  C  2  X    0.000000   0.000000   0.000000   0.000000
   27  C  2  Y    0.559634   0.232262   0.018572   0.069047
   28  C  2  Z   -0.023602  -0.491331  -0.124366  -0.164862
   29  C  2 XX    0.331720   0.063525  -0.478376  -0.331099
   30  C  2 YY   -0.579180  -0.082474   0.896977   0.821409
   31  C  2 ZZ    0.247461   0.018949  -0.418602  -0.490309
   32  C  2 XY    0.000000   0.000000   0.000000   0.000000
   33  C  2 XZ    0.000000   0.000000   0.000000   0.000000
   34  C  2 YZ    0.267398   0.696844  -0.604408  -0.727031
   35  C  3  S    0.005294   0.389899   0.079656   0.020751
   36  C  3  S    0.082622   0.809526   0.281555  -0.034336
   37  C  3  S    0.660454  -0.799040   1.798742  -1.443115
   38  C  3  X    0.000000   0.000000   0.000000   0.000000
   39  C  3  Y    0.758315   0.027664   0.453455  -0.227868
   40  C  3  Z    0.332673  -0.411311   0.171908  -0.204795
   41  C  3  X    0.000000   0.000000   0.000000   0.000000
   42  C  3  Y    0.559634   0.232262  -0.018572   0.069047
   43  C  3  Z    0.023602   0.491331  -0.124366   0.164862
   44  C  3 XX   -0.331720  -0.063525  -0.478376   0.331099
   45  C  3 YY    0.579180   0.082474   0.896977  -0.821409
   46  C  3 ZZ   -0.247461  -0.018949  -0.418602   0.490309
   47  C  3 XY    0.000000   0.000000   0.000000   0.000000
   48  C  3 XZ    0.000000   0.000000   0.000000   0.000000
   49  C  3 YZ    0.267398   0.696844   0.604408  -0.727031
   50  C  4  S    0.057380  -0.124604  -0.100484  -0.022583
   51  C  4  S    0.048174  -0.278447  -0.290533  -0.161623
   52  C  4  S   -1.578082  -0.120316  -1.262153  -2.317094
   53  C  4  X    0.000000   0.000000   0.000000   0.000000
   54  C  4  Y    0.454877  -0.390142   0.174263   0.331912
   55  C  4  Z    0.360984   0.381250   0.384581   0.275127
   56  C  4  X    0.000000   0.000000   0.000000   0.000000
   57  C  4  Y   -0.560498   0.698837   0.225711  -0.158853
   58  C  4  Z    0.084658  -0.486237  -0.122884  -0.227395
   59  C  4 XX    0.315467   0.031856   0.390153   0.513619
   60  C  4 YY    0.231754  -0.945795   0.262080   0.318345
   61  C  4 ZZ   -0.547221   0.913939  -0.652233  -0.831964
   62  C  4 XY    0.000000   0.000000   0.000000   0.000000
   63  C  4 XZ    0.000000   0.000000   0.000000   0.000000
   64  C  4 YZ   -0.082483  -0.689314  -0.580390  -1.557412
   65  C  5  S   -0.057380   0.124604  -0.100484   0.022583
   66  C  5  S   -0.048174   0.278447  -0.290533   0.161623
   67  C  5  S    1.578082   0.120316  -1.262153   2.317094
   68  C  5  X    0.000000   0.000000   0.000000   0.000000
   69  C  5  Y    0.454877  -0.390142  -0.174263   0.331912
   70  C  5  Z   -0.360984  -0.381250   0.384581  -0.275127
   71  C  5  X    0.000000   0.000000   0.000000   0.000000
   72  C  5  Y   -0.560498   0.698837  -0.225711  -0.158853
   73  C  5  Z   -0.084658   0.486237  -0.122884   0.227395
   74  C  5 XX   -0.315467  -0.031856   0.390153  -0.513619
   75  C  5 YY   -0.231754   0.945795   0.262080  -0.318345
   76  C  5 ZZ    0.547221  -0.913939  -0.652233   0.831964
   77  C  5 XY    0.000000   0.000000   0.000000   0.000000
   78  C  5 XZ    0.000000   0.000000   0.000000   0.000000
   79  C  5 YZ   -0.082483  -0.689314   0.580390  -1.557412
   80  H  6  S    0.616031   0.234567   0.924641   1.471955
   81  H  6  S    0.186617   0.052149   0.214884   0.159283
   82  H  6  X    0.000000   0.000000   0.000000   0.000000
   83  H  6  Y    0.510697  -0.432784   0.521010   0.502347
   84  H  6  Z    0.379549   0.567652   0.513352   0.776482
   85  H  7  S   -0.616031  -0.234567   0.924641  -1.471955
   86  H  7  S   -0.186617  -0.052149   0.214884  -0.159283
   87  H  7  X    0.000000   0.000000   0.000000   0.000000
   88  H  7  Y    0.510697  -0.432784  -0.521010   0.502347
   89  H  7  Z   -0.379549  -0.567652   0.513352  -0.776482
   90  H  8  S    0.977936   0.354816  -1.155419  -0.918338
   91  H  8  S    0.454020   0.121343  -0.280578  -0.142669
   92  H  8  X    0.000000   0.000000   0.000000   0.000000
   93  H  8  Y    0.831424   0.377823  -0.850110  -0.577765
   94  H  8  Z   -0.249086   0.164702   0.168185   0.020551
   95  H  9  S   -0.977936  -0.354816  -1.155419   0.918338
   96  H  9  S   -0.454020  -0.121343  -0.280578   0.142669
   97  H  9  X    0.000000   0.000000   0.000000   0.000000
   98  H  9  Y    0.831424   0.377823   0.850110  -0.577765
   99  H  9  Z    0.249086  -0.164702   0.168185  -0.020551
 ...... END OF RHF CALCULATION ......
 ON NODE 0, STEP CPU TIME =     0.81 TOTAL CPU TIME =        1.8 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        2.0 SECONDS, CPU UTILIZATION IS  91.99%

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -1156.9062624616
                TWO ELECTRON ENERGY =     403.8472892920
           NUCLEAR REPULSION ENERGY =     201.7381377950
                                      ------------------
                       TOTAL ENERGY =    -551.3208353747

 ELECTRON-ELECTRON POTENTIAL ENERGY =     403.8472892920
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -1708.0624174982
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     201.7381377950
                                      ------------------
             TOTAL POTENTIAL ENERGY =   -1102.4769904113
               TOTAL KINETIC ENERGY =     551.1561550366
                 VIRIAL RATIO (V/T) =       2.0002987907

  ...... PI ENERGY ANALYSIS ......

 ENERGY ANALYSIS:
            FOCK ENERGY=   -349.2116883075
          BARE H ENERGY=  -1156.9062624616
     ELECTRONIC ENERGY =   -753.0589753846
         KINETIC ENERGY=    551.1561550366
          N-N REPULSION=    201.7381377950
           TOTAL ENERGY=   -551.3208375896
        SIGMA PART(1+2)=   -667.4173778949
               (K,V1,2)=    508.6606549901  -1509.9783307520    333.9002978670
           PI PART(1+2)=    -85.6415974897
               (K,V1,2)=     42.4955000464   -198.0840867462     69.9469892101
  SIGMA SKELETON, ERROR=   -465.6792400999      0.0000000000
             MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 ...... END OF PI ENERGY ANALYSIS ......

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             1.999976   0.000100   0.000521   0.000007   0.000001
    2             0.000012   0.998724   0.998457   0.001308   0.001082
    3             0.000012   0.998724   0.998457   0.001308   0.001082
    4             0.000000   0.001250   0.001280   0.998635   0.999011
    5             0.000000   0.001250   0.001280   0.998635   0.999011
    6             0.000000   0.000009   0.000015   0.000047  -0.000098
    7             0.000000   0.000009   0.000015   0.000047  -0.000098
    8             0.000000  -0.000032  -0.000013   0.000007   0.000004
    9             0.000000  -0.000032  -0.000013   0.000007   0.000004

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             1.997023   2.000100   2.000037   2.000005   0.470179
    2             0.001443  -0.000067  -0.000038  -0.000003   0.380242
    3             0.001443  -0.000067  -0.000038  -0.000003   0.380242
    4             0.000014   0.000021   0.000022   0.000000   0.354934
    5             0.000014   0.000021   0.000022   0.000000   0.354934
    6             0.000000   0.000000   0.000000   0.000000   0.014038
    7             0.000000   0.000000   0.000000   0.000000   0.014038
    8             0.000031  -0.000005  -0.000002   0.000000   0.015697
    9             0.000031  -0.000005  -0.000002   0.000000   0.015697

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.109085   0.792326   0.314765   0.222109   0.193774
    2             0.521558   0.156100   0.352409   0.313019   0.219928
    3             0.521558   0.156100   0.352409   0.313019   0.219928
    4             0.294916   0.377868   0.264730   0.275038   0.369186
    5             0.294916   0.377868   0.264730   0.275038   0.369186
    6             0.036151   0.063169   0.017280   0.187101   0.217535
    7             0.036151   0.063169   0.017280   0.187101   0.217535
    8             0.092833   0.006699   0.208198   0.113787   0.096464
    9             0.092833   0.006699   0.208198   0.113787   0.096464

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.023832   0.042609   0.621293   0.611526   1.328123
    2             0.362710   0.207148   0.374524   0.367982   0.177697
    3             0.362710   0.207148   0.374524   0.367982   0.177697
    4             0.269968   0.560479   0.120032   0.322878   0.096317
    5             0.269968   0.560479   0.120032   0.322878   0.096317
    6             0.174796   0.094402   0.100667   0.001582   0.055769
    7             0.174796   0.094402   0.100667   0.001582   0.055769
    8             0.180610   0.116666   0.094131   0.001794   0.006154
    9             0.180610   0.116666   0.094131   0.001794   0.006154

                     21         22

                  2.000000   2.000000

    1             1.109403   0.026691
    2             0.019793   0.701772
    3             0.019793   0.701772
    4             0.422779   0.278277
    5             0.422779   0.278277
    6             0.002700   0.001891
    7             0.002700   0.001891
    8             0.000027   0.004714
    9             0.000027   0.004714

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  S  1  S      2.00008     1.99581
              2  S  1  S      2.01238     1.76165
              3  S  1  S      0.90052     0.72451
              4  S  1  S      0.86541     0.49863
              5  S  1  X      1.99981     1.98632
              6  S  1  Y      2.00033     1.98165
              7  S  1  Z      2.00001     1.98168
              8  S  1  X      0.88474     0.86727
              9  S  1  Y      0.63093     0.57236
             10  S  1  Z      0.81170     0.76807
             11  S  1  X      0.82527     0.79964
             12  S  1  Y      0.27538     0.36038
             13  S  1  Z      0.51767     0.57820
             14  S  1 XX      0.01417     0.20759
             15  S  1 YY      0.01740     0.21561
             16  S  1 ZZ      0.02669     0.21796
             17  S  1 XY      0.01112     0.03542
             18  S  1 XZ      0.06987     0.01138
             19  S  1 YZ      0.00000     0.07347
             20  C  2  S      2.00395     1.87871
             21  C  2  S      0.66648     0.48728
             22  C  2  S      0.51831     0.29756
             23  C  2  X      0.57132     0.52651
             24  C  2  Y      0.69170     0.61760
             25  C  2  Z      0.70455     0.63130
             26  C  2  X      0.49436     0.51496
             27  C  2  Y      0.23182     0.37037
             28  C  2  Z      0.19836     0.33442
             29  C  2 XX      0.01516     0.09180
             30  C  2 YY      0.00781     0.18742
             31  C  2 ZZ      0.00646     0.18289
             32  C  2 XY      0.01741     0.01088
             33  C  2 XZ      0.02811     0.03734
             34  C  2 YZ      0.00000     0.06758
             35  C  3  S      2.00395     1.87871
             36  C  3  S      0.66648     0.48728
             37  C  3  S      0.51831     0.29756
             38  C  3  X      0.57132     0.52651
             39  C  3  Y      0.69170     0.61760
             40  C  3  Z      0.70455     0.63130
             41  C  3  X      0.49436     0.51496
             42  C  3  Y      0.23182     0.37037
             43  C  3  Z      0.19836     0.33442
             44  C  3 XX      0.01516     0.09180
             45  C  3 YY      0.00781     0.18742
             46  C  3 ZZ      0.00646     0.18289
             47  C  3 XY      0.01741     0.01088
             48  C  3 XZ      0.02811     0.03734
             49  C  3 YZ      0.00000     0.06758
             50  C  4  S      2.00423     1.86961
             51  C  4  S      0.65899     0.47769
             52  C  4  S      0.45281     0.27476
             53  C  4  X      0.55213     0.49852
             54  C  4  Y      0.72482     0.64184
             55  C  4  Z      0.72920     0.64346
             56  C  4  X      0.44830     0.47350
             57  C  4  Y      0.19250     0.31671
             58  C  4  Z      0.16320     0.34130
             59  C  4 XX      0.01982     0.08571
             60  C  4 YY      0.01072     0.18346
             61  C  4 ZZ      0.01212     0.19265
             62  C  4 XY      0.01138     0.02813
             63  C  4 XZ      0.02742     0.02139
             64  C  4 YZ      0.00000     0.07141
             65  C  5  S      2.00423     1.86961
             66  C  5  S      0.65899     0.47769
             67  C  5  S      0.45281     0.27476
             68  C  5  X      0.55213     0.49852
             69  C  5  Y      0.72482     0.64184
             70  C  5  Z      0.72920     0.64346
             71  C  5  X      0.44830     0.47350
             72  C  5  Y      0.19250     0.31671
             73  C  5  Z      0.16320     0.34130
             74  C  5 XX      0.01982     0.08571
             75  C  5 YY      0.01072     0.18346
             76  C  5 ZZ      0.01212     0.19265
             77  C  5 XY      0.01138     0.02813
             78  C  5 XZ      0.02742     0.02139
             79  C  5 YZ      0.00000     0.07141
             80  H  6  S      0.75244     0.59032
             81  H  6  S      0.18201     0.24751
             82  H  6  X      0.00617     0.01838
             83  H  6  Y      0.00965     0.02243
             84  H  6  Z      0.01677     0.03194
             85  H  7  S      0.75244     0.59032
             86  H  7  S      0.18201     0.24751
             87  H  7  X      0.00617     0.01838
             88  H  7  Y      0.00965     0.02243
             89  H  7  Z      0.01677     0.03194
             90  H  8  S      0.74590     0.59027
             91  H  8  S      0.15824     0.24523
             92  H  8  X      0.00653     0.02038
             93  H  8  Y      0.02209     0.04250
             94  H  8  Z      0.00500     0.01548
             95  H  9  S      0.74590     0.59027
             96  H  9  S      0.15824     0.24523
             97  H  9  X      0.00653     0.02038
             98  H  9  Y      0.02209     0.04250
             99  H  9  Z      0.00500     0.01548

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1           2           3           4           5

    1   15.3649483
    2    0.3846738   4.9802589
    3    0.3846738  -0.1197608   4.9802589
    4   -0.1102545   0.5883642  -0.0678550   4.7146776
    5   -0.1102545  -0.0678550   0.5883642   0.5010393   4.7146776
    6    0.0050060  -0.0353750   0.0056394   0.4265478  -0.0336021
    7    0.0050060   0.0056394  -0.0353750  -0.0336021   0.4265478
    8   -0.0301578   0.4174323   0.0024226  -0.0150665   0.0037873
    9   -0.0301578   0.0024226   0.4174323   0.0037873  -0.0150665

             6           7           8           9

    6    0.6076947
    7   -0.0040382   0.6076947
    8   -0.0046989  -0.0001189   0.5642260
    9   -0.0001189  -0.0046989  -0.0000607   0.5642260

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 SULPHUR      15.863483    0.136517        15.637608    0.362392
    2 CARBON        6.155800   -0.155800         6.236614   -0.236614
    3 CARBON        6.155800   -0.155800         6.236614   -0.236614
    4 CARBON        6.007638   -0.007638         6.120146   -0.120146
    5 CARBON        6.007638   -0.007638         6.120146   -0.120146
    6 HYDROGEN      0.967055    0.032945         0.910582    0.089418
    7 HYDROGEN      0.967055    0.032945         0.910582    0.089418
    8 HYDROGEN      0.937765    0.062235         0.913853    0.086147
    9 HYDROGEN      0.937765    0.062235         0.913853    0.086147

          S,P,D,F,G SHELL MULLIKEN POPULATIONS
       ATOM            S         P         D         F         G       TOTAL   
    1 SULPHUR      5.77839   9.94584   0.13925   0.00000   0.00000 15.863483
    2 CARBON       3.18874   2.89211   0.07495   0.00000   0.00000  6.155800
    3 CARBON       3.18874   2.89211   0.07495   0.00000   0.00000  6.155800
    4 CARBON       3.11603   2.81015   0.08146   0.00000   0.00000  6.007638
    5 CARBON       3.11603   2.81015   0.08146   0.00000   0.00000  6.007638
    6 HYDROGEN     0.93446   0.03260   0.00000   0.00000   0.00000  0.967055
    7 HYDROGEN     0.93446   0.03260   0.00000   0.00000   0.00000  0.967055
    8 HYDROGEN     0.90414   0.03362   0.00000   0.00000   0.00000  0.937765
    9 HYDROGEN     0.90414   0.03362   0.00000   0.00000   0.00000  0.937765

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  1.734  1.171        1   3  1.734  1.171        2   3  2.486  0.071
    2   4  1.368  1.669        2   8  1.082  0.978        3   5  1.368  1.669
    3   9  1.082  0.978        4   5  1.430  1.250        4   6  1.085  0.985
    5   7  1.085  0.985

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 SULPHUR           2.431       2.431       0.000
    2 CARBON            3.891       3.891       0.000
    3 CARBON            3.891       3.891       0.000
    4 CARBON            3.945       3.945       0.000
    5 CARBON            3.945       3.945       0.000
    6 HYDROGEN          0.989       0.989       0.000
    7 HYDROGEN          0.989       0.989       0.000
    8 HYDROGEN          0.994       0.994       0.000
    9 HYDROGEN          0.994       0.994       0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.083571        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000   -0.751215    0.751215
 ...... END OF PROPERTY EVALUATION ......
 ON NODE 0, STEP CPU TIME =     0.07 TOTAL CPU TIME =        1.9 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        3.0 SECONDS, CPU UTILIZATION IS  63.54%
                440000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar  8 21:22:07 2006
 DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 1.690430 + 0.232421 = 1.922851
 1: 1.509766 + 0.221679 = 1.731445
 2: 1.538086 + 0.200195 = 1.738281
 3: 1.414063 + 0.196289 = 1.610352
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Wed Mar  8 21:22:10 CET 2006
Files used on the master node mozart were:
-rw-r--r--  1 panor nsc   157206 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.dat
-rw-r--r--  1 panor nsc     5517 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F05
-rw-r--r--  1 panor nsc 10080896 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08
-rw-r--r--  1 panor nsc  9720864 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08.001
-rw-r--r--  1 panor nsc  9360832 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08.002
-rw-r--r--  1 panor nsc  8280736 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08.003
-rw-r--r--  1 panor nsc  6151360 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F10
0.077u 0.081s 0:05.59 2.6%	0+0k 0+0io 0pf+0w






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