File: dvb_un_sp.out

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                          Running on host cadenza

          ******************************************************
          *      Firefly version 8.0.1, build number 8540      *
          *   Compiled on    Wednesday, 01-01-2014, 12:52:07   *
          *Code development and Intel/AMD specific optimization*
          *  Copyright (c) 1994, 2014 by  Alex A. Granovsky,   *
          *          Firefly Project, Moscow, Russia.          *
          *   Some parts of this program include code due to   *
          * work of Jim Kress, Peter Burger, and Robert Ponec. *
          ******************************************************
          *             Firefly Project homepage:              *
          * http://classic.chem.msu.su/gran/firefly/index.html *
          *                      e-mail:                       *
          *               gran@classic.chem.msu.su             *
          *This program is not a free software and is provided *
          *exclusively to its registered users under the terms *
          *       of Firefly package license agreement         *
          * Unauthorized use of Firefly is strongly prohibited *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************

          ******************************************************
          *  PARTIALLY BASED ON  US GAMESS VERSION 6 JUN 1999, *
          *   US GAMESS VERSIONS  6 SEP 2001 AND 12 DEC 2003   *
          *             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)        *
          ******************************************************


 Pentium 4  / Linux  Firefly version running under Linux.
 Running on AMD CPU  :  CPU Generation 15, Family 15, Model 107, Stepping  2
 CPU Brand String    :  AMD Athlon(tm) X2 Dual Core Processor BE-2350   
 CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, AMD64
 Data cache size     :  L1 64 KB, L2  512 KB, L3     0 KB
 max    # of   cores/package :   2
 Operating System successfully passed SSE support test.

 Warning: this Firefly version was not optimized for this CPU type!
 The overall performance degradation is expected.
 For better performance, use Pentium II/Athlon optimized Firefly version.


 PARALLEL VERSION (OpenMPI) RUNNING IN SERIAL MODE USING SINGLE PROCESS

 EXECUTION OF FIREFLY BEGUN 21:04:47  9-MAY-2014    

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=ENERGY NPRINT=3                                      
 INPUT CARD>  MULT=2 ICHARG=1 $END                                                          
 INPUT CARD> $BASIS  GBASIS=STO NGAUSS=3 $END                                               
 INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
 INPUT CARD> $DFT DFTTYP=B3LYP $END                                                         
 INPUT CARD> $DATA                                                                          
 INPUT CARD>divinylbenzene                                                                  
 INPUT CARD>cnh 2                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> C           6.0  -1.3939882447   0.2213755683   0.0000000000                   
 INPUT CARD> C           6.0  -0.4919705715   1.2868407086   0.0000000000                   
 INPUT CARD> C           6.0   0.8733456137   1.0731470812   0.0000000000                   
 INPUT CARD> H           1.0  -0.8715846529   2.3007508400   0.0000000000                   
 INPUT CARD> H           1.0   1.5389282156   1.9253173698   0.0000000000                   
 INPUT CARD> C           6.0   2.8621079750  -0.5097799325   0.0000000000                   
 INPUT CARD> H           1.0   3.1070578958  -1.5662206184   0.0000000000                   
 INPUT CARD> C           6.0   3.8375160019   0.3700444858   0.0000000000                   
 INPUT CARD> H           1.0   3.6688910549   1.4371664215   0.0000000000                   
 INPUT CARD> H           1.0   4.8733853301   0.0604752833   0.0000000000                   
 INPUT CARD> $END                                                                           
   20000000 WORDS OF MEMORY AVAILABLE

 This job is executing on     1 unique host(s)
 Minimum number of processes per host is:    1
 Maximum number of processes per host is:    1

 Warning: running without fastdiag runtime extension!

 Creating thread pool to serve up to            128 threads.

     BASIS OPTIONS
     -------------
     GBASIS=STO          IGAUSS=       3      POLAR=NONE    
     NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F


     RUN TITLE
     ---------
 divinylbenzene                                                                  

 THE POINT GROUP OF THE MOLECULE IS CNH     
 THE ORDER OF THE PRINCIPAL AXIS IS     2

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0     2.6342558126       -0.4183391645        0.0000000000
 C           6.0    -2.6342558126        0.4183391645        0.0000000000
 C           6.0     0.9296895742       -2.4317763291        0.0000000000
 C           6.0    -0.9296895742        2.4317763291        0.0000000000
 C           6.0    -1.6503839025       -2.0279539280        0.0000000000
 C           6.0     1.6503839025        2.0279539280        0.0000000000
 H           1.0     1.6470561691       -4.3477886536        0.0000000000
 H           1.0    -1.6470561691        4.3477886536        0.0000000000
 H           1.0    -2.9081526423       -3.6383222683        0.0000000000
 H           1.0     2.9081526423        3.6383222683        0.0000000000
 C           6.0    -5.4085998200        0.9633443865        0.0000000000
 C           6.0     5.4085998200       -0.9633443865        0.0000000000
 H           1.0    -5.8714880510        2.9597278051        0.0000000000
 H           1.0     5.8714880510       -2.9597278051        0.0000000000
 C           6.0    -7.2518537171       -0.6992826814        0.0000000000
 C           6.0     7.2518537171        0.6992826814        0.0000000000
 H           1.0    -6.9331987726       -2.7158507354        0.0000000000
 H           1.0     6.9331987726        2.7158507354        0.0000000000
 H           1.0    -9.2093629065       -0.1142817145        0.0000000000
 H           1.0     9.2093629065        0.1142817145        0.0000000000

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

                    C              C              C              C         

  1  C               0.0000000      2.8229136 *    1.3960128 *    2.4148617 *  
  2  C               2.8229136 *    0.0000000      2.4148617 *    1.3960128 *  
  3  C               1.3960128 *    2.4148617 *    0.0000000      2.7553541 *  
  4  C               2.4148617 *    1.3960128 *    2.7553541 *    0.0000000    
  5  C               2.4220482 *    1.3952984 *    1.3819382 *    2.3906044 *  
  6  C               1.3952984 *    2.4220482 *    2.3906044 *    1.3819382 *  
  7  H               2.1439932 *    3.3902717      1.0826452 *    3.8379807    
  8  H               3.3902717      2.1439932 *    3.8379807      1.0826452 *  
  9  H               3.3919635      2.1515804 *    2.1288970 *    3.3784730    
 10  H               2.1515804 *    3.3919635      3.3784730      2.1288970 *  
 11  C               4.3184422      1.4961793 *    3.8049558      2.4942684 *  
 12  C               1.4961793 *    4.3184422      2.4942684 *    3.8049558    
 13  H               4.8430276      2.1778925 *    4.5927078      2.6299686 *  
 14  H               2.1778925 *    4.8430276      2.6299686 *    4.5927078    
 15  C               5.2336163      2.5140815 *    4.4254909      3.7333554    
 16  C               2.5140815 *    5.2336163      3.7333554      4.4254909    
 17  H               5.2068123      2.8153054 *    4.1635763      4.1848583    
 18  H               2.8153054 *    5.2068123      4.1848583      4.1635763    
 19  H               6.2694386      3.4907942      5.5037275      4.5838909    
 20  H               3.4907942      6.2694386      4.5838909      5.5037275    

                    C              C              H              H         

  1  C               2.4220482 *    1.3952984 *    2.1439932 *    3.3902717    
  2  C               1.3952984 *    2.4220482 *    3.3902717      2.1439932 *  
  3  C               1.3819382 *    2.3906044 *    1.0826452 *    3.8379807    
  4  C               2.3906044 *    1.3819382 *    3.8379807      1.0826452 *  
  5  C               0.0000000      2.7672204 *    2.1334931 *    3.3738984    
  6  C               2.7672204 *    0.0000000      3.3738984      2.1334931 *  
  7  H               2.1334931 *    3.3738984      0.0000000      4.9206155    
  8  H               3.3738984      2.1334931 *    4.9206155      0.0000000    
  9  H               1.0812929 *    3.8483573      2.4395743 *    4.2784343    
 10  H               3.8483573      1.0812929 *    4.2784343      2.4395743 *  
 11  C               2.5418170 *    3.7776972      4.6732798      2.6776407 *  
 12  C               3.7776972      2.5418170 *    2.6776407 *    4.6732798    
 13  H               3.4577062      4.0108270      5.5482488      2.3530566 *  
 14  H               4.0108270      3.4577062      2.3530566 *    5.5482488    
 15  C               3.0464175      4.9269685      5.0895241      3.9912274    
 16  C               4.9269685      3.0464175      3.9912274      5.0895241    
 17  H               2.8191460 *    5.1897580      4.6218717      4.6687202    
 18  H               5.1897580      2.8191460 *    4.6687202      4.6218717    
 19  H               4.1262358      5.8574752      6.1663210      4.6464823    
 20  H               5.8574752      4.1262358      4.6464823      6.1663210    

                    H              H              C              C         

  1  C               3.3919635      2.1515804 *    4.3184422      1.4961793 *  
  2  C               2.1515804 *    3.3919635      1.4961793 *    4.3184422    
  3  C               2.1288970 *    3.3784730      3.8049558      2.4942684 *  
  4  C               3.3784730      2.1288970 *    2.4942684 *    3.8049558    
  5  C               1.0812929 *    3.8483573      2.5418170 *    3.7776972    
  6  C               3.8483573      1.0812929 *    3.7776972      2.5418170 *  
  7  H               2.4395743 *    4.2784343      4.6732798      2.6776407 *  
  8  H               4.2784343      2.4395743 *    2.6776407 *    4.6732798    
  9  H               0.0000000      4.9295627      2.7713721 *    4.6230797    
 10  H               4.9295627      0.0000000      4.6230797      2.7713721 *  
 11  C               2.7713721 *    4.6230797      0.0000000      5.8143057    
 12  C               4.6230797      2.7713721 *    5.8143057      0.0000000    
 13  H               3.8275146      4.6598431      1.0844664 *    6.3198670    
 14  H               4.6598431      3.8275146      6.3198670      1.0844664 *  
 15  C               2.7753161 *    5.8459249      1.3135874 *    6.7010811    
 16  C               5.8459249      2.7753161 *    6.7010811      1.3135874 *  
 17  H               2.1851849 *    6.1990063      2.1074864 *    6.5965138    
 18  H               6.1990063      2.1851849 *    6.5965138      2.1074864 *  
 19  H               3.8205026      6.7127593      2.0905568 *    7.7485309    
 20  H               6.7127593      3.8205026      7.7485309      2.0905568 *  

                    H              H              C              C         

  1  C               4.8430276      2.1778925 *    5.2336163      2.5140815 *  
  2  C               2.1778925 *    4.8430276      2.5140815 *    5.2336163    
  3  C               4.5927078      2.6299686 *    4.4254909      3.7333554    
  4  C               2.6299686 *    4.5927078      3.7333554      4.4254909    
  5  C               3.4577062      4.0108270      3.0464175      4.9269685    
  6  C               4.0108270      3.4577062      4.9269685      3.0464175    
  7  H               5.5482488      2.3530566 *    5.0895241      3.9912274    
  8  H               2.3530566 *    5.5482488      3.9912274      5.0895241    
  9  H               3.8275146      4.6598431      2.7753161 *    5.8459249    
 10  H               4.6598431      3.8275146      5.8459249      2.7753161 *  
 11  C               1.0844664 *    6.3198670      1.3135874 *    6.7010811    
 12  C               6.3198670      1.0844664 *    6.7010811      1.3135874 *  
 13  H               0.0000000      6.9589815      2.0694665 *    7.0468393    
 14  H               6.9589815      0.0000000      7.0468393      2.0694665 *  
 15  C               2.0694665 *    7.0468393      0.0000000      7.7106321    
 16  C               7.0468393      2.0694665 *    7.7106321      0.0000000    
 17  H               3.0554853      6.7771778      1.0803627 *    7.7208910    
 18  H               6.7771778      3.0554853      7.7208910      1.0803627 *  
 19  H               2.4012605 *    8.1212526      1.0811375 *    8.7215337    
 20  H               8.1212526      2.4012605 *    8.7215337      1.0811375 *  

                    H              H              H              H         

  1  C               5.2068123      2.8153054 *    6.2694386      3.4907942    
  2  C               2.8153054 *    5.2068123      3.4907942      6.2694386    
  3  C               4.1635763      4.1848583      5.5037275      4.5838909    
  4  C               4.1848583      4.1635763      4.5838909      5.5037275    
  5  C               2.8191460 *    5.1897580      4.1262358      5.8574752    
  6  C               5.1897580      2.8191460 *    5.8574752      4.1262358    
  7  H               4.6218717      4.6687202      6.1663210      4.6464823    
  8  H               4.6687202      4.6218717      4.6464823      6.1663210    
  9  H               2.1851849 *    6.1990063      3.8205026      6.7127593    
 10  H               6.1990063      2.1851849 *    6.7127593      3.8205026    
 11  C               2.1074864 *    6.5965138      2.0905568 *    7.7485309    
 12  C               6.5965138      2.1074864 *    7.7485309      2.0905568 *  
 13  H               3.0554853      6.7771778      2.4012605 *    8.1212526    
 14  H               6.7771778      3.0554853      8.1212526      2.4012605 *  
 15  C               1.0803627 *    7.7208910      1.0811375 *    8.7215337    
 16  C               7.7208910      1.0803627 *    8.7215337      1.0811375 *  
 17  H               0.0000000      7.8806621      1.8292307 *    8.6725669    
 18  H               7.8806621      0.0000000      8.6725669      1.8292307 *  
 19  H               1.8292307 *    8.6725669      0.0000000      9.7475211    
 20  H               8.6725669      1.8292307 *    9.7475211      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 PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C         

   3   S    1      71.616837    2.707814 (  0.154329) 
   3   S    2      13.045096    2.618880 (  0.535328) 
   3   S    3       3.530512    0.816191 (  0.444635) 

   4   L    4       2.941249   -0.160017 ( -0.099967)     0.856045 (  0.155916) 
   4   L    5       0.683483    0.214036 (  0.399513)     0.538304 (  0.607684) 
   4   L    6       0.222290    0.161536 (  0.700115)     0.085276 (  0.391957) 

 C         

   7   S    7      71.616837    2.707814 (  0.154329) 
   7   S    8      13.045096    2.618880 (  0.535328) 
   7   S    9       3.530512    0.816191 (  0.444635) 

   8   L   10       2.941249   -0.160017 ( -0.099967)     0.856045 (  0.155916) 
   8   L   11       0.683483    0.214036 (  0.399513)     0.538304 (  0.607684) 
   8   L   12       0.222290    0.161536 (  0.700115)     0.085276 (  0.391957) 

 C         

  11   S   13      71.616837    2.707814 (  0.154329) 
  11   S   14      13.045096    2.618880 (  0.535328) 
  11   S   15       3.530512    0.816191 (  0.444635) 

  12   L   16       2.941249   -0.160017 ( -0.099967)     0.856045 (  0.155916) 
  12   L   17       0.683483    0.214036 (  0.399513)     0.538304 (  0.607684) 
  12   L   18       0.222290    0.161536 (  0.700115)     0.085276 (  0.391957) 

 H         

  14   S   19       3.425251    0.276934 (  0.154329) 
  14   S   20       0.623914    0.267839 (  0.535328) 
  14   S   21       0.168855    0.083474 (  0.444635) 

 H         

  16   S   22       3.425251    0.276934 (  0.154329) 
  16   S   23       0.623914    0.267839 (  0.535328) 
  16   S   24       0.168855    0.083474 (  0.444635) 

 C         

  19   S   25      71.616837    2.707814 (  0.154329) 
  19   S   26      13.045096    2.618880 (  0.535328) 
  19   S   27       3.530512    0.816191 (  0.444635) 

  20   L   28       2.941249   -0.160017 ( -0.099967)     0.856045 (  0.155916) 
  20   L   29       0.683483    0.214036 (  0.399513)     0.538304 (  0.607684) 
  20   L   30       0.222290    0.161536 (  0.700115)     0.085276 (  0.391957) 

 H         

  22   S   31       3.425251    0.276934 (  0.154329) 
  22   S   32       0.623914    0.267839 (  0.535328) 
  22   S   33       0.168855    0.083474 (  0.444635) 

 C         

  25   S   34      71.616837    2.707814 (  0.154329) 
  25   S   35      13.045096    2.618880 (  0.535328) 
  25   S   36       3.530512    0.816191 (  0.444635) 

  26   L   37       2.941249   -0.160017 ( -0.099967)     0.856045 (  0.155916) 
  26   L   38       0.683483    0.214036 (  0.399513)     0.538304 (  0.607684) 
  26   L   39       0.222290    0.161536 (  0.700115)     0.085276 (  0.391957) 

 H         

  28   S   40       3.425251    0.276934 (  0.154329) 
  28   S   41       0.623914    0.267839 (  0.535328) 
  28   S   42       0.168855    0.083474 (  0.444635) 

 H         

  30   S   43       3.425251    0.276934 (  0.154329) 
  30   S   44       0.623914    0.267839 (  0.535328) 
  30   S   45       0.168855    0.083474 (  0.444635) 

 TOTAL NUMBER OF SHELLS              =   30
 TOTAL NUMBER OF BASIS FUNCTIONS     =   60
 NUMBER OF ELECTRONS                 =   69
 CHARGE OF MOLECULE                  =    1
 STATE MULTIPLICITY                  =    2
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   35
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   34
 TOTAL NUMBER OF ATOMS               =   20
 THE NUCLEAR REPULSION ENERGY IS      452.1260015068

     $CONTRL OPTIONS
     ---------------
     SCFTYP=UHF          RUNTYP=ENERGY       EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       2     ICHARG=       1     MAXIT =      30
     NPRINT=       3     IREST =       0     COORD =UNIQUE  
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       0     FRIEND=             CITYP =NONE    
     DFTTYP=NONE    

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY= 20000000     TIMLIM=   172800.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP         CBASE = B15A1000     FBASE = 00000000

          ----------------
          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
          DIIS IN EFFECT

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

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-01

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

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 AG  =  25      AU  =   5      BU  =  25      BG  =   5

 ..... DONE SETTING UP THE RUN .....

 CPU        TIME:   STEP =      0.10 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.09 ,  TOTAL =        0.1 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    106.39%,  TOTAL =     351.08%

          ********************
          1 ELECTRON INTEGRALS
          ********************
OVERLAP MATRIX

                      1          2          3          4          5

    1  C   1  S   1.000000
    2  C   1  S   0.248362   1.000000
    3  C   1  X   0.000000   0.000000   1.000000
    4  C   1  Y   0.000000   0.000000   0.000000   1.000000
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   1.000000
    6  C   2  S   0.000000   0.000367  -0.000973   0.000155   0.000000
    7  C   2  S   0.000367   0.024378  -0.038956   0.006186   0.000000
    8  C   2  X   0.000973   0.038956  -0.057665   0.010643   0.000000
    9  C   2  Y  -0.000155  -0.006186   0.010643   0.007662   0.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.009352
   11  C   3  S   0.000001   0.037871  -0.040569  -0.047920   0.000000
   12  C   3  S   0.037871   0.366643  -0.251565  -0.297149   0.000000
   13  C   3  X   0.040569   0.251565  -0.011976  -0.267598   0.000000
   14  C   3  Y   0.047920   0.297149  -0.267598  -0.101516   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.214571
   16  C   4  S   0.000000   0.001852  -0.003328   0.002661   0.000000
   17  C   4  S   0.001852   0.061451  -0.070578   0.056441   0.000000
   18  C   4  X   0.003328   0.070578  -0.063767   0.071582   0.000000
   19  C   4  Y  -0.002661  -0.056441   0.071582  -0.031502   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.025743
   21  C   5  S   0.000000   0.001804  -0.003896  -0.001464   0.000000
   22  C   5  S   0.001804   0.060520  -0.083466  -0.031356   0.000000
   23  C   5  X   0.003896   0.083466  -0.101734  -0.047727   0.000000
   24  C   5  Y   0.001464   0.031356  -0.047727   0.007380   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.025310
   26  C   6  S   0.000001   0.037936  -0.023468   0.058351   0.000000
   27  C   6  S   0.037936   0.367002  -0.145373   0.361455   0.000000
   28  C   6  X   0.023468   0.145373   0.139254   0.187959   0.000000
   29  C   6  Y  -0.058351  -0.361455   0.187959  -0.252491   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.214849
   31  H   7  S   0.005586   0.099400  -0.031159  -0.124024   0.000000
   32  H   8  S   0.000101   0.006823  -0.007529   0.008382   0.000000
   33  H   9  S   0.000100   0.006794  -0.009704  -0.005638   0.000000
   34  H  10  S   0.005480   0.098036   0.008512   0.126063   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000305  -0.000661   0.000113   0.000000
   37  C  11  X   0.000000   0.000661  -0.001350   0.000249   0.000000
   38  C  11  Y   0.000000  -0.000113   0.000249   0.000056   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000098
   40  C  12  S   0.000000   0.029672   0.048556  -0.009539   0.000000
   41  C  12  S   0.029672   0.318374   0.345991  -0.067968   0.000000
   42  C  12  X  -0.048556  -0.345991  -0.301574   0.094300   0.000000
   43  C  12  Y   0.009539   0.067968   0.094300   0.159936   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.178460
   45  H  13  S   0.000000   0.000101  -0.000200   0.000079   0.000000
   46  H  14  S   0.005125   0.093428   0.095301  -0.074816   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000009  -0.000024  -0.000001   0.000000
   49  C  15  X   0.000000   0.000024  -0.000061  -0.000002   0.000000
   50  C  15  Y   0.000000   0.000001  -0.000002   0.000003   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000003
   52  C  16  S   0.000000   0.001278   0.002974   0.000720   0.000000
   53  C  16  S   0.001278   0.049609   0.072660   0.017586   0.000000
   54  C  16  X  -0.002974  -0.072660  -0.096376  -0.028242   0.000000
   55  C  16  Y  -0.000720  -0.017586  -0.028242   0.013473   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.020309
   57  H  17  S   0.000000   0.000029  -0.000063  -0.000015   0.000000
   58  H  18  S   0.000801   0.025998   0.031257   0.022788   0.000000
   59  H  19  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   60  H  20  S   0.000067   0.005303   0.008881   0.000719   0.000000

                      6          7          8          9         10

    6  C   2  S   1.000000
    7  C   2  S   0.248362   1.000000
    8  C   2  X   0.000000   0.000000   1.000000
    9  C   2  Y   0.000000   0.000000   0.000000   1.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   1.000000
   11  C   3  S   0.000000   0.001852   0.003328  -0.002661   0.000000
   12  C   3  S   0.001852   0.061451   0.070578  -0.056441   0.000000
   13  C   3  X  -0.003328  -0.070578  -0.063767   0.071582   0.000000
   14  C   3  Y   0.002661   0.056441   0.071582  -0.031502   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.025743
   16  C   4  S   0.000001   0.037871   0.040569   0.047920   0.000000
   17  C   4  S   0.037871   0.366643   0.251565   0.297149   0.000000
   18  C   4  X  -0.040569  -0.251565  -0.011976  -0.267598   0.000000
   19  C   4  Y  -0.047920  -0.297149  -0.267598  -0.101516   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.214571
   21  C   5  S   0.000001   0.037936   0.023468  -0.058351   0.000000
   22  C   5  S   0.037936   0.367002   0.145373  -0.361455   0.000000
   23  C   5  X  -0.023468  -0.145373   0.139254   0.187959   0.000000
   24  C   5  Y   0.058351   0.361455   0.187959  -0.252491   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.214849
   26  C   6  S   0.000000   0.001804   0.003896   0.001464   0.000000
   27  C   6  S   0.001804   0.060520   0.083466   0.031356   0.000000
   28  C   6  X  -0.003896  -0.083466  -0.101734  -0.047727   0.000000
   29  C   6  Y  -0.001464  -0.031356  -0.047727   0.007380   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.025310
   31  H   7  S   0.000101   0.006823   0.007529  -0.008382   0.000000
   32  H   8  S   0.005586   0.099400   0.031159   0.124024   0.000000
   33  H   9  S   0.005480   0.098036  -0.008512  -0.126063   0.000000
   34  H  10  S   0.000100   0.006794   0.009704   0.005638   0.000000
   35  C  11  S   0.000000   0.029672  -0.048556   0.009539   0.000000
   36  C  11  S   0.029672   0.318374  -0.345991   0.067968   0.000000
   37  C  11  X   0.048556   0.345991  -0.301574   0.094300   0.000000
   38  C  11  Y  -0.009539  -0.067968   0.094300   0.159936   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.178460
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000305   0.000661  -0.000113   0.000000
   42  C  12  X   0.000000  -0.000661  -0.001350   0.000249   0.000000
   43  C  12  Y   0.000000   0.000113   0.000249   0.000056   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000098
   45  H  13  S   0.005125   0.093428  -0.095301   0.074816   0.000000
   46  H  14  S   0.000000   0.000101   0.000200  -0.000079   0.000000
   47  C  15  S   0.000000   0.001278  -0.002974  -0.000720   0.000000
   48  C  15  S   0.001278   0.049609  -0.072660  -0.017586   0.000000
   49  C  15  X   0.002974   0.072660  -0.096376  -0.028242   0.000000
   50  C  15  Y   0.000720   0.017586  -0.028242   0.013473   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.020309
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000009   0.000024   0.000001   0.000000
   54  C  16  X   0.000000  -0.000024  -0.000061  -0.000002   0.000000
   55  C  16  Y   0.000000  -0.000001  -0.000002   0.000003   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000003
   57  H  17  S   0.000801   0.025998  -0.031257  -0.022788   0.000000
   58  H  18  S   0.000000   0.000029   0.000063   0.000015   0.000000
   59  H  19  S   0.000067   0.005303  -0.008881  -0.000719   0.000000
   60  H  20  S   0.000000   0.000000   0.000001   0.000000   0.000000

                     11         12         13         14         15

   11  C   3  S   1.000000
   12  C   3  S   0.248362   1.000000
   13  C   3  X   0.000000   0.000000   1.000000
   14  C   3  Y   0.000000   0.000000   0.000000   1.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   1.000000
   16  C   4  S   0.000000   0.000488  -0.000457   0.001195   0.000000
   17  C   4  S   0.000488   0.028639  -0.016301   0.042639   0.000000
   18  C   4  X   0.000457   0.016301   0.001109   0.026224   0.000000
   19  C   4  Y  -0.001195  -0.042639   0.026224  -0.057459   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.011135
   21  C   5  S   0.000001   0.039168  -0.064147   0.010040   0.000000
   22  C   5  S   0.039168   0.373748  -0.389666   0.060989   0.000000
   23  C   5  X   0.064147   0.389666  -0.315302   0.083799   0.000000
   24  C   5  Y  -0.010040  -0.060989   0.083799   0.206984   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.220100
   26  C   6  S   0.000000   0.002023   0.000735   0.004550   0.000000
   27  C   6  S   0.002023   0.064684   0.015083   0.093336   0.000000
   28  C   6  X  -0.000735  -0.015083   0.023365  -0.024078   0.000000
   29  C   6  Y  -0.004550  -0.093336  -0.024078  -0.121744   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.027256
   31  H   7  S   0.063354   0.494994   0.164724  -0.439962   0.000000
   32  H   8  S   0.000015   0.002127  -0.001348   0.003546   0.000000
   33  H   9  S   0.005802   0.102160  -0.124931  -0.039276   0.000000
   34  H  10  S   0.000105   0.007025   0.003588   0.011008   0.000000
   35  C  11  S   0.000000   0.000003  -0.000009   0.000005   0.000000
   36  C  11  S   0.000003   0.001641  -0.002866   0.001535   0.000000
   37  C  11  X   0.000009   0.002866  -0.004600   0.002757   0.000000
   38  C  11  Y  -0.000005  -0.001535   0.002757  -0.000930   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000547
   40  C  12  S   0.000000   0.001378   0.003110   0.001020   0.000000
   41  C  12  S   0.001378   0.051804   0.073826   0.024204   0.000000
   42  C  12  X  -0.003110  -0.073826  -0.094207  -0.037870   0.000000
   43  C  12  Y  -0.001020  -0.024204  -0.037870   0.008887   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.021303
   45  H  13  S   0.000000   0.000229  -0.000365   0.000289   0.000000
   46  H  14  S   0.001441   0.038557   0.054961  -0.005872   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000210  -0.000460   0.000097   0.000000
   49  C  15  X   0.000000   0.000460  -0.000954   0.000216   0.000000
   50  C  15  Y   0.000000  -0.000097   0.000216   0.000021   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000067
   52  C  16  S   0.000000   0.000004   0.000013   0.000006   0.000000
   53  C  16  S   0.000004   0.002044   0.003576   0.001771   0.000000
   54  C  16  X  -0.000013  -0.003576  -0.005768  -0.003197   0.000000
   55  C  16  Y  -0.000006  -0.001771  -0.003197  -0.000897   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000686
   57  H  17  S   0.000003   0.000848  -0.001599  -0.000058   0.000000
   58  H  18  S   0.000003   0.000797   0.001146   0.000982   0.000000
   59  H  19  S   0.000000   0.000010  -0.000022   0.000005   0.000000
   60  H  20  S   0.000000   0.000235   0.000457   0.000141   0.000000

                     16         17         18         19         20

   16  C   4  S   1.000000
   17  C   4  S   0.248362   1.000000
   18  C   4  X   0.000000   0.000000   1.000000
   19  C   4  Y   0.000000   0.000000   0.000000   1.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   1.000000
   21  C   5  S   0.000000   0.002023  -0.000735  -0.004550   0.000000
   22  C   5  S   0.002023   0.064684  -0.015083  -0.093336   0.000000
   23  C   5  X   0.000735   0.015083   0.023365  -0.024078   0.000000
   24  C   5  Y   0.004550   0.093336  -0.024078  -0.121744   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.027256
   26  C   6  S   0.000001   0.039168   0.064147  -0.010040   0.000000
   27  C   6  S   0.039168   0.373748   0.389666  -0.060989   0.000000
   28  C   6  X  -0.064147  -0.389666  -0.315302   0.083799   0.000000
   29  C   6  Y   0.010040   0.060989   0.083799   0.206984   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.220100
   31  H   7  S   0.000015   0.002127   0.001348  -0.003546   0.000000
   32  H   8  S   0.063354   0.494994  -0.164724   0.439962   0.000000
   33  H   9  S   0.000105   0.007025  -0.003588  -0.011008   0.000000
   34  H  10  S   0.005802   0.102160   0.124931   0.039276   0.000000
   35  C  11  S   0.000000   0.001378  -0.003110  -0.001020   0.000000
   36  C  11  S   0.001378   0.051804  -0.073826  -0.024204   0.000000
   37  C  11  X   0.003110   0.073826  -0.094207  -0.037870   0.000000
   38  C  11  Y   0.001020   0.024204  -0.037870   0.008887   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.021303
   40  C  12  S   0.000000   0.000003   0.000009  -0.000005   0.000000
   41  C  12  S   0.000003   0.001641   0.002866  -0.001535   0.000000
   42  C  12  X  -0.000009  -0.002866  -0.004600   0.002757   0.000000
   43  C  12  Y   0.000005   0.001535   0.002757  -0.000930   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000547
   45  H  13  S   0.001441   0.038557  -0.054961   0.005872   0.000000
   46  H  14  S   0.000000   0.000229   0.000365  -0.000289   0.000000
   47  C  15  S   0.000000   0.000004  -0.000013  -0.000006   0.000000
   48  C  15  S   0.000004   0.002044  -0.003576  -0.001771   0.000000
   49  C  15  X   0.000013   0.003576  -0.005768  -0.003197   0.000000
   50  C  15  Y   0.000006   0.001771  -0.003197  -0.000897   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000686
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000210   0.000460  -0.000097   0.000000
   54  C  16  X   0.000000  -0.000460  -0.000954   0.000216   0.000000
   55  C  16  Y   0.000000   0.000097   0.000216   0.000021   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000067
   57  H  17  S   0.000003   0.000797  -0.001146  -0.000982   0.000000
   58  H  18  S   0.000003   0.000848   0.001599   0.000058   0.000000
   59  H  19  S   0.000000   0.000235  -0.000457  -0.000141   0.000000
   60  H  20  S   0.000000   0.000010   0.000022  -0.000005   0.000000

                     21         22         23         24         25

   21  C   5  S   1.000000
   22  C   5  S   0.248362   1.000000
   23  C   5  X   0.000000   0.000000   1.000000
   24  C   5  Y   0.000000   0.000000   0.000000   1.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   1.000000
   26  C   6  S   0.000000   0.000465   0.000772   0.000949   0.000000
   27  C   6  S   0.000465   0.027847   0.028091   0.034518   0.000000
   28  C   6  X  -0.000772  -0.028091  -0.019798  -0.037599   0.000000
   29  C   6  Y  -0.000949  -0.034518  -0.037599  -0.035400   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.010801
   31  H   7  S   0.005736   0.101313   0.106336  -0.074810   0.000000
   32  H   8  S   0.000107   0.007105   0.000006   0.011700   0.000000
   33  H   9  S   0.063555   0.495775  -0.289457  -0.370603   0.000000
   34  H  10  S   0.000015   0.002067   0.002316   0.002878   0.000000
   35  C  11  S   0.000000   0.001150  -0.002176   0.001732   0.000000
   36  C  11  S   0.001150   0.046669  -0.055395   0.044091   0.000000
   37  C  11  X   0.002176   0.055395  -0.052972   0.057275   0.000000
   38  C  11  Y  -0.001732  -0.044091   0.057275  -0.026601   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.018986
   40  C  12  S   0.000000   0.000003   0.000011   0.000002   0.000000
   41  C  12  S   0.000003   0.001785   0.003477   0.000524   0.000000
   42  C  12  X  -0.000011  -0.003477  -0.006378  -0.001052   0.000000
   43  C  12  Y  -0.000002  -0.000524  -0.001052   0.000438   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000597
   45  H  13  S   0.000077   0.005765  -0.006222   0.007352   0.000000
   46  H  14  S   0.000007   0.001316   0.002399  -0.000297   0.000000
   47  C  15  S   0.000000   0.000136  -0.000383   0.000091   0.000000
   48  C  15  S   0.000136   0.013988  -0.023105   0.005481   0.000000
   49  C  15  X   0.000383   0.023105  -0.035464   0.009634   0.000000
   50  C  15  Y  -0.000091  -0.005481   0.009634   0.002866   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.005151
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000032   0.000076   0.000023   0.000000
   54  C  16  X   0.000000  -0.000076  -0.000171  -0.000056   0.000000
   55  C  16  Y   0.000000  -0.000023  -0.000056  -0.000007   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000010
   57  H  17  S   0.000791   0.025782  -0.038067  -0.004957   0.000000
   58  H  18  S   0.000000   0.000030   0.000060   0.000033   0.000000
   59  H  19  S   0.000004   0.000945  -0.001718   0.000435   0.000000
   60  H  20  S   0.000000   0.000002   0.000006   0.000001   0.000000

                     26         27         28         29         30

   26  C   6  S   1.000000
   27  C   6  S   0.248362   1.000000
   28  C   6  X   0.000000   0.000000   1.000000
   29  C   6  Y   0.000000   0.000000   0.000000   1.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   1.000000
   31  H   7  S   0.000107   0.007105  -0.000006  -0.011700   0.000000
   32  H   8  S   0.005736   0.101313  -0.106336   0.074810   0.000000
   33  H   9  S   0.000015   0.002067  -0.002316  -0.002878   0.000000
   34  H  10  S   0.063555   0.495775   0.289457   0.370603   0.000000
   35  C  11  S   0.000000   0.000003  -0.000011  -0.000002   0.000000
   36  C  11  S   0.000003   0.001785  -0.003477  -0.000524   0.000000
   37  C  11  X   0.000011   0.003477  -0.006378  -0.001052   0.000000
   38  C  11  Y   0.000002   0.000524  -0.001052   0.000438   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000597
   40  C  12  S   0.000000   0.001150   0.002176  -0.001732   0.000000
   41  C  12  S   0.001150   0.046669   0.055395  -0.044091   0.000000
   42  C  12  X  -0.002176  -0.055395  -0.052972   0.057275   0.000000
   43  C  12  Y   0.001732   0.044091   0.057275  -0.026601   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.018986
   45  H  13  S   0.000007   0.001316  -0.002399   0.000297   0.000000
   46  H  14  S   0.000077   0.005765   0.006222  -0.007352   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000032  -0.000076  -0.000023   0.000000
   49  C  15  X   0.000000   0.000076  -0.000171  -0.000056   0.000000
   50  C  15  Y   0.000000   0.000023  -0.000056  -0.000007   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000010
   52  C  16  S   0.000000   0.000136   0.000383  -0.000091   0.000000
   53  C  16  S   0.000136   0.013988   0.023105  -0.005481   0.000000
   54  C  16  X  -0.000383  -0.023105  -0.035464   0.009634   0.000000
   55  C  16  Y   0.000091   0.005481   0.009634   0.002866   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.005151
   57  H  17  S   0.000000   0.000030  -0.000060  -0.000033   0.000000
   58  H  18  S   0.000791   0.025782   0.038067   0.004957   0.000000
   59  H  19  S   0.000000   0.000002  -0.000006  -0.000001   0.000000
   60  H  20  S   0.000004   0.000945   0.001718  -0.000435   0.000000

                     31         32         33         34         35

   31  H   7  S   1.000000
   32  H   8  S   0.000137   1.000000
   33  H   9  S   0.055414   0.000853   1.000000
   34  H  10  S   0.000853   0.055414   0.000134   1.000000
   35  C  11  S   0.000000   0.001244   0.000924   0.000000   1.000000
   36  C  11  S   0.000177   0.034900   0.028591   0.000208   0.248362
   37  C  11  X   0.000291   0.037558   0.020136   0.000405   0.000000
   38  C  11  Y  -0.000219   0.033793  -0.037057   0.000130   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.001244   0.000000   0.000000   0.000924   0.000000
   41  C  12  S   0.034900   0.000177   0.000208   0.028591   0.000000
   42  C  12  X  -0.037558  -0.000291  -0.000405  -0.020136   0.000000
   43  C  12  Y  -0.033793   0.000219  -0.000130   0.037057   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000019   0.064899   0.002732   0.000296   0.063085
   46  H  14  S   0.064899   0.000019   0.000296   0.002732   0.000000
   47  C  15  S   0.000000   0.000008   0.000912   0.000000   0.000004
   48  C  15  S   0.000043   0.001390   0.028349   0.000003   0.046036
   49  C  15  X   0.000089   0.001892   0.034661   0.000006   0.056746
   50  C  15  Y  -0.000037   0.001704  -0.023453   0.000003   0.051186
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000008   0.000000   0.000000   0.000912   0.000000
   53  C  16  S   0.001390   0.000043   0.000003   0.028349   0.000000
   54  C  16  X  -0.001892  -0.000089  -0.000006  -0.034661   0.000000
   55  C  16  Y  -0.001704   0.000037  -0.000003   0.023453   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000330   0.000288   0.087289   0.000002   0.006121
   58  H  18  S   0.000288   0.000330   0.000002   0.087289   0.000000
   59  H  19  S   0.000002   0.000307   0.002780   0.000000   0.006384
   60  H  20  S   0.000307   0.000002   0.000000   0.002780   0.000000

                     36         37         38         39         40

   36  C  11  S   1.000000
   37  C  11  X   0.000000   1.000000
   38  C  11  Y   0.000000   0.000000   1.000000
   39  C  11  Z   0.000000   0.000000   0.000000   1.000000
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   1.000000
   41  C  12  S   0.000001   0.000002   0.000000   0.000000   0.248362
   42  C  12  X  -0.000002  -0.000006   0.000001   0.000000   0.000000
   43  C  12  Y   0.000000   0.000001   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.493943  -0.105972   0.457043   0.000000   0.000000
   46  H  14  S   0.000000   0.000001   0.000000   0.000000   0.063085
   47  C  15  S   0.046036  -0.056746  -0.051186   0.000000   0.000000
   48  C  15  S   0.409315  -0.310749  -0.280298   0.000000   0.000000
   49  C  15  X   0.310749  -0.068693  -0.286224   0.000000   0.000000
   50  C  15  Y   0.280298  -0.286224  -0.009550   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.248626   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000004
   53  C  16  S   0.000000   0.000000   0.000000   0.000000   0.046036
   54  C  16  X   0.000000   0.000000   0.000000   0.000000  -0.056746
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000  -0.051186
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.106184  -0.051844  -0.125111   0.000000   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.006121
   59  H  19  S   0.109459  -0.133768  -0.037927   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.006384

                     41         42         43         44         45

   41  C  12  S   1.000000
   42  C  12  X   0.000000   1.000000
   43  C  12  Y   0.000000   0.000000   1.000000
   44  C  12  Z   0.000000   0.000000   0.000000   1.000000
   45  H  13  S   0.000000  -0.000001   0.000000   0.000000   1.000000
   46  H  14  S   0.493943   0.105972  -0.457043   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.006724
   48  C  15  S   0.000000   0.000000   0.000000   0.000000   0.113655
   49  C  15  X   0.000000   0.000000   0.000000   0.000000   0.050702
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.134398
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.046036   0.056746   0.051186   0.000000   0.000000
   53  C  16  S   0.409315   0.310749   0.280298   0.000000   0.000000
   54  C  16  X  -0.310749  -0.068693  -0.286224   0.000000   0.000000
   55  C  16  Y  -0.280298  -0.286224  -0.009550   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.248626   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.016232
   58  H  18  S   0.106184   0.051844   0.125111   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.059457
   60  H  20  S   0.109459   0.133768   0.037927   0.000000   0.000000

                     46         47         48         49         50

   46  H  14  S   1.000000
   47  C  15  S   0.000000   1.000000
   48  C  15  S   0.000000   0.248362   1.000000
   49  C  15  X   0.000000   0.000000   0.000000   1.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   1.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.006724   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.113655   0.000000   0.000000   0.000000   0.000000
   54  C  16  X  -0.050702   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.134398   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.063693   0.496313   0.073446  -0.464795
   58  H  18  S   0.016232   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000   0.063578   0.495865  -0.450608   0.134664
   60  H  20  S   0.059457   0.000000   0.000000   0.000000   0.000000

                     51         52         53         54         55

   51  C  15  Z   1.000000
   52  C  16  S   0.000000   1.000000
   53  C  16  S   0.000000   0.248362   1.000000
   54  C  16  X   0.000000   0.000000   0.000000   1.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   1.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000   0.063693   0.496313  -0.073446   0.464795
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000   0.063578   0.495865   0.450608  -0.134664

                     56         57         58         59         60

   56  C  16  Z   1.000000
   57  H  17  S   0.000000   1.000000
   58  H  18  S   0.000000   0.000000   1.000000
   59  H  19  S   0.000000   0.156774   0.000000   1.000000
   60  H  20  S   0.000000   0.000000   0.156774   0.000000   1.000000
BARE NUCLEUS HAMILTONIAN INTEGRALS (H=T+V)

                      1          2          3          4          5

    1  C   1  S -32.471619
    2  C   1  S  -7.931530 -19.389801
    3  C   1  X   0.051317   0.586121 -18.714833
    4  C   1  Y  -0.013071  -0.150942   0.012602 -18.534909
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000 -17.762135
    6  C   2  S   0.000000  -0.011970   0.031631  -0.005022   0.000000
    7  C   2  S  -0.011970  -0.478094   0.760360  -0.120810   0.000000
    8  C   2  X  -0.031631  -0.760360   1.117218  -0.207327   0.000000
    9  C   2  Y   0.005022   0.120810  -0.207327  -0.153527   0.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000  -0.165175
   11  C   3  S  -0.000054  -1.188769   1.274946   1.501375   0.000000
   12  C   3  S  -1.217956  -7.061244   4.976935   5.526572   0.000000
   13  C   3  X  -1.302610  -4.706832   0.322093   4.771099   0.000000
   14  C   3  Y  -1.541396  -5.949174   5.275419   2.089390   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000  -3.734175
   16  C   4  S   0.000000  -0.058655   0.105120  -0.083955   0.000000
   17  C   4  S  -0.060041  -1.207035   1.377199  -1.105955   0.000000
   18  C   4  X  -0.107577  -1.388045   1.248044  -1.401173   0.000000
   19  C   4  Y   0.086069   1.107895  -1.391338   0.626942   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.450705
   21  C   5  S   0.000000  -0.057290   0.123401   0.046267   0.000000
   22  C   5  S  -0.058461  -1.187244   1.629563   0.613673   0.000000
   23  C   5  X  -0.125931  -1.637441   1.986963   0.933075   0.000000
   24  C   5  Y  -0.047352  -0.615210   0.929047  -0.132206   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.442564
   26  C   6  S  -0.000055  -1.194896   0.741264  -1.835794   0.000000
   27  C   6  S  -1.220594  -7.103508   2.981738  -6.870819   0.000000
   28  C   6  X  -0.753173  -2.633606  -2.525342  -3.304279   0.000000
   29  C   6  Y   1.876949   7.152222  -3.754944   4.947948   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -3.757851
   31  H   7  S  -0.179573  -1.763724   0.628427   2.095816   0.000000
   32  H   8  S  -0.003272  -0.132258   0.146097  -0.159388   0.000000
   33  H   9  S  -0.003248  -0.131477   0.187307   0.105931   0.000000
   34  H  10  S  -0.176271  -1.761235  -0.058468  -2.195108   0.000000
   35  C  11  S   0.000000  -0.000004   0.000015  -0.000002   0.000000
   36  C  11  S  -0.000004  -0.006320   0.013595  -0.002327   0.000000
   37  C  11  X  -0.000016  -0.013512   0.027505  -0.005057   0.000000
   38  C  11  Y   0.000003   0.002331  -0.005096  -0.001122   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.001772
   40  C  12  S  -0.000009  -0.886755  -1.450414   0.283910   0.000000
   41  C  12  S  -0.950286  -5.777846  -6.111080   1.160249   0.000000
   42  C  12  X   1.554629   6.402852   5.356632  -1.623405   0.000000
   43  C  12  Y  -0.305500  -1.317807  -1.731993  -2.677529   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -2.927979
   45  H  13  S  -0.000003  -0.002048   0.004022  -0.001582   0.000000
   46  H  14  S  -0.164273  -1.590989  -1.577060   1.181641   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000  -0.000198   0.000509   0.000012   0.000000
   49  C  15  X   0.000000  -0.000516   0.001274   0.000032   0.000000
   50  C  15  Y   0.000000  -0.000018   0.000047  -0.000059   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000054
   52  C  16  S   0.000000  -0.036222  -0.083923  -0.020284   0.000000
   53  C  16  S  -0.041129  -0.865040  -1.249573  -0.278551   0.000000
   54  C  16  X   0.095500   1.276965   1.668076   0.453657   0.000000
   55  C  16  Y   0.023094   0.337407   0.530655  -0.215287   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.314924
   57  H  17  S   0.000000  -0.000580   0.001261   0.000292   0.000000
   58  H  18  S  -0.025761  -0.431097  -0.502405  -0.354948   0.000000
   59  H  19  S   0.000000  -0.000009   0.000024  -0.000001   0.000000
   60  H  20  S  -0.002170  -0.091525  -0.150462  -0.011315   0.000000

                      6          7          8          9         10

    6  C   2  S -32.471619
    7  C   2  S  -7.931530 -19.389801
    8  C   2  X  -0.051317  -0.586121 -18.714833
    9  C   2  Y   0.013071   0.150942   0.012602 -18.534909
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000 -17.762135
   11  C   3  S   0.000000  -0.058655  -0.105120   0.083955   0.000000
   12  C   3  S  -0.060041  -1.207035  -1.377199   1.105955   0.000000
   13  C   3  X   0.107577   1.388045   1.248044  -1.401173   0.000000
   14  C   3  Y  -0.086069  -1.107895  -1.391338   0.626942   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000  -0.450705
   16  C   4  S  -0.000054  -1.188769  -1.274946  -1.501375   0.000000
   17  C   4  S  -1.217956  -7.061244  -4.976935  -5.526572   0.000000
   18  C   4  X   1.302610   4.706832   0.322093   4.771099   0.000000
   19  C   4  Y   1.541396   5.949174   5.275419   2.089390   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -3.734175
   21  C   5  S  -0.000055  -1.194896  -0.741264   1.835794   0.000000
   22  C   5  S  -1.220594  -7.103508  -2.981738   6.870819   0.000000
   23  C   5  X   0.753173   2.633606  -2.525342  -3.304279   0.000000
   24  C   5  Y  -1.876949  -7.152222  -3.754944   4.947948   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -3.757851
   26  C   6  S   0.000000  -0.057290  -0.123401  -0.046267   0.000000
   27  C   6  S  -0.058461  -1.187244  -1.629563  -0.613673   0.000000
   28  C   6  X   0.125931   1.637441   1.986963   0.933075   0.000000
   29  C   6  Y   0.047352   0.615210   0.929047  -0.132206   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.442564
   31  H   7  S  -0.003272  -0.132258  -0.146097   0.159388   0.000000
   32  H   8  S  -0.179573  -1.763724  -0.628427  -2.095816   0.000000
   33  H   9  S  -0.176271  -1.761235   0.058468   2.195108   0.000000
   34  H  10  S  -0.003248  -0.131477  -0.187307  -0.105931   0.000000
   35  C  11  S  -0.000009  -0.886755   1.450414  -0.283910   0.000000
   36  C  11  S  -0.950286  -5.777846   6.111080  -1.160249   0.000000
   37  C  11  X  -1.554629  -6.402852   5.356632  -1.623405   0.000000
   38  C  11  Y   0.305500   1.317807  -1.731993  -2.677529   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -2.927979
   40  C  12  S   0.000000  -0.000004  -0.000015   0.000002   0.000000
   41  C  12  S  -0.000004  -0.006320  -0.013595   0.002327   0.000000
   42  C  12  X   0.000016   0.013512   0.027505  -0.005057   0.000000
   43  C  12  Y  -0.000003  -0.002331  -0.005096  -0.001122   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.001772
   45  H  13  S  -0.164273  -1.590989   1.577060  -1.181641   0.000000
   46  H  14  S  -0.000003  -0.002048  -0.004022   0.001582   0.000000
   47  C  15  S   0.000000  -0.036222   0.083923   0.020284   0.000000
   48  C  15  S  -0.041129  -0.865040   1.249573   0.278551   0.000000
   49  C  15  X  -0.095500  -1.276965   1.668076   0.453657   0.000000
   50  C  15  Y  -0.023094  -0.337407   0.530655  -0.215287   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.314924
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000  -0.000198  -0.000509  -0.000012   0.000000
   54  C  16  X   0.000000   0.000516   0.001274   0.000032   0.000000
   55  C  16  Y   0.000000   0.000018   0.000047  -0.000059   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000054
   57  H  17  S  -0.025761  -0.431097   0.502405   0.354948   0.000000
   58  H  18  S   0.000000  -0.000580  -0.001261  -0.000292   0.000000
   59  H  19  S  -0.002170  -0.091525   0.150462   0.011315   0.000000
   60  H  20  S   0.000000  -0.000009  -0.000024   0.000001   0.000000

                     11         12         13         14         15

   11  C   3  S -31.617550
   12  C   3  S  -7.719411 -18.528461
   13  C   3  X   0.024116   0.278771 -17.871108
   14  C   3  Y  -0.107763  -1.256173  -0.083766 -17.584136
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000 -16.977282
   16  C   4  S   0.000000  -0.015573   0.014524  -0.037974   0.000000
   17  C   4  S  -0.015573  -0.560215   0.317004  -0.829974   0.000000
   18  C   4  X  -0.014524  -0.317004  -0.029152  -0.508704   0.000000
   19  C   4  Y   0.037974   0.829974  -0.508704   1.111365   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.195945
   21  C   5  S  -0.000068  -1.231180   2.014574  -0.318973   0.000000
   22  C   5  S  -1.227525  -7.037749   7.301799  -1.498896   0.000000
   23  C   5  X  -2.009713  -7.392766   5.921598  -1.903726   0.000000
   24  C   5  Y   0.310815   0.802494  -1.168562  -3.635917   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -3.746466
   26  C   6  S   0.000000  -0.064341  -0.023269  -0.144255   0.000000
   27  C   6  S  -0.064143  -1.277768  -0.310412  -1.838053   0.000000
   28  C   6  X   0.023289   0.283608  -0.454873   0.452641   0.000000
   29  C   6  Y   0.143789   1.840657   0.492804   2.399761   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.479547
   31  H   7  S  -1.966520  -8.042751  -2.464764   6.333314   0.000000
   32  H   8  S  -0.000491  -0.041991   0.026542  -0.069680   0.000000
   33  H   9  S  -0.181490  -1.756428   2.130491   0.514649   0.000000
   34  H  10  S  -0.003353  -0.138717  -0.070163  -0.215990   0.000000
   35  C  11  S   0.000000  -0.000083   0.000263  -0.000141   0.000000
   36  C  11  S  -0.000087  -0.032932   0.056495  -0.031137   0.000000
   37  C  11  X  -0.000276  -0.057730   0.091693  -0.055865   0.000000
   38  C  11  Y   0.000148   0.029947  -0.052684   0.018551   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.009503
   40  C  12  S   0.000000  -0.041420  -0.093165  -0.030628   0.000000
   41  C  12  S  -0.043400  -0.929633  -1.290788  -0.492229   0.000000
   42  C  12  X   0.097728   1.348591   1.674317   0.770469   0.000000
   43  C  12  Y   0.031916   0.376196   0.579620  -0.146046   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.342310
   45  H  13  S  -0.000012  -0.004630   0.007301  -0.005837   0.000000
   46  H  14  S  -0.045071  -0.619627  -0.854950   0.040713   0.000000
   47  C  15  S   0.000000  -0.000002   0.000007  -0.000001   0.000000
   48  C  15  S  -0.000002  -0.003888   0.008265  -0.001954   0.000000
   49  C  15  X  -0.000008  -0.008631   0.017355  -0.004366   0.000000
   50  C  15  Y   0.000002   0.001622  -0.003471  -0.000381   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.001102
   52  C  16  S   0.000000  -0.000117  -0.000371  -0.000184   0.000000
   53  C  16  S  -0.000130  -0.038222  -0.065520  -0.033775   0.000000
   54  C  16  X   0.000410   0.067256   0.106205   0.061477   0.000000
   55  C  16  Y   0.000203   0.032221   0.057275   0.017820   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.011141
   57  H  17  S  -0.000108  -0.014759   0.027075  -0.000049   0.000000
   58  H  18  S  -0.000097  -0.015140  -0.021144  -0.018536   0.000000
   59  H  19  S   0.000000  -0.000177   0.000399  -0.000102   0.000000
   60  H  20  S  -0.000013  -0.004213  -0.008021  -0.002700   0.000000

                     16         17         18         19         20

   16  C   4  S -31.617550
   17  C   4  S  -7.719411 -18.528461
   18  C   4  X  -0.024116  -0.278771 -17.871108
   19  C   4  Y   0.107763   1.256173  -0.083766 -17.584136
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000 -16.977282
   21  C   5  S   0.000000  -0.064341   0.023269   0.144255   0.000000
   22  C   5  S  -0.064143  -1.277768   0.310412   1.838053   0.000000
   23  C   5  X  -0.023289  -0.283608  -0.454873   0.452641   0.000000
   24  C   5  Y  -0.143789  -1.840657   0.492804   2.399761   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.479547
   26  C   6  S  -0.000068  -1.231180  -2.014574   0.318973   0.000000
   27  C   6  S  -1.227525  -7.037749  -7.301799   1.498896   0.000000
   28  C   6  X   2.009713   7.392766   5.921598  -1.903726   0.000000
   29  C   6  Y  -0.310815  -0.802494  -1.168562  -3.635917   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -3.746466
   31  H   7  S  -0.000491  -0.041991  -0.026542   0.069680   0.000000
   32  H   8  S  -1.966520  -8.042751   2.464764  -6.333314   0.000000
   33  H   9  S  -0.003353  -0.138717   0.070163   0.215990   0.000000
   34  H  10  S  -0.181490  -1.756428  -2.130491  -0.514649   0.000000
   35  C  11  S   0.000000  -0.041420   0.093165   0.030628   0.000000
   36  C  11  S  -0.043400  -0.929633   1.290788   0.492229   0.000000
   37  C  11  X  -0.097728  -1.348591   1.674317   0.770469   0.000000
   38  C  11  Y  -0.031916  -0.376196   0.579620  -0.146046   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.342310
   40  C  12  S   0.000000  -0.000083  -0.000263   0.000141   0.000000
   41  C  12  S  -0.000087  -0.032932  -0.056495   0.031137   0.000000
   42  C  12  X   0.000276   0.057730   0.091693  -0.055865   0.000000
   43  C  12  Y  -0.000148  -0.029947  -0.052684   0.018551   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.009503
   45  H  13  S  -0.045071  -0.619627   0.854950  -0.040713   0.000000
   46  H  14  S  -0.000012  -0.004630  -0.007301   0.005837   0.000000
   47  C  15  S   0.000000  -0.000117   0.000371   0.000184   0.000000
   48  C  15  S  -0.000130  -0.038222   0.065520   0.033775   0.000000
   49  C  15  X  -0.000410  -0.067256   0.106205   0.061477   0.000000
   50  C  15  Y  -0.000203  -0.032221   0.057275   0.017820   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.011141
   52  C  16  S   0.000000  -0.000002  -0.000007   0.000001   0.000000
   53  C  16  S  -0.000002  -0.003888  -0.008265   0.001954   0.000000
   54  C  16  X   0.000008   0.008631   0.017355  -0.004366   0.000000
   55  C  16  Y  -0.000002  -0.001622  -0.003471  -0.000381   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.001102
   57  H  17  S  -0.000097  -0.015140   0.021144   0.018536   0.000000
   58  H  18  S  -0.000108  -0.014759  -0.027075   0.000049   0.000000
   59  H  19  S  -0.000013  -0.004213   0.008021   0.002700   0.000000
   60  H  20  S   0.000000  -0.000177  -0.000399   0.000102   0.000000

                     21         22         23         24         25

   21  C   5  S -31.722417
   22  C   5  S  -7.745456 -18.633165
   23  C   5  X  -0.049349  -0.572715 -17.913911
   24  C   5  Y  -0.093725  -1.093269   0.137431 -17.754984
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000 -17.077759
   26  C   6  S   0.000000  -0.014863  -0.024604  -0.030222   0.000000
   27  C   6  S  -0.014863  -0.544950  -0.546731  -0.672354   0.000000
   28  C   6  X   0.024604   0.546731   0.376977   0.730686   0.000000
   29  C   6  Y   0.030222   0.672354   0.730686   0.683770   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.190182
   31  H   7  S  -0.179961  -1.737988  -1.849493   1.125426   0.000000
   32  H   8  S  -0.003424  -0.140005  -0.000399  -0.228668   0.000000
   33  H   9  S  -1.980013  -8.152381   4.352882   5.383984   0.000000
   34  H  10  S  -0.000470  -0.040841  -0.045606  -0.056590   0.000000
   35  C  11  S   0.000000  -0.034701   0.065461  -0.052108   0.000000
   36  C  11  S  -0.036373  -0.854398   0.973664  -0.839630   0.000000
   37  C  11  X  -0.068725  -1.044673   0.956808  -1.111286   0.000000
   38  C  11  Y   0.054582   0.773338  -0.967153   0.498346   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.310335
   40  C  12  S   0.000000  -0.000097  -0.000341  -0.000052   0.000000
   41  C  12  S  -0.000102  -0.035450  -0.068043  -0.011308   0.000000
   42  C  12  X   0.000359   0.069106   0.125413   0.022251   0.000000
   43  C  12  Y   0.000054   0.009259   0.017985  -0.008171   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.010260
   45  H  13  S  -0.002445  -0.108091   0.112213  -0.139047   0.000000
   46  H  14  S  -0.000223  -0.024300  -0.043553   0.004045   0.000000
   47  C  15  S   0.000000  -0.003881   0.010885  -0.002591   0.000000
   48  C  15  S  -0.004310  -0.229272   0.369461  -0.102670   0.000000
   49  C  15  X  -0.012110  -0.383625   0.572238  -0.180990   0.000000
   50  C  15  Y   0.002861   0.076113  -0.131497  -0.047065   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.077115
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000  -0.000670  -0.001554  -0.000490   0.000000
   54  C  16  X   0.000000   0.001584   0.003488   0.001162   0.000000
   55  C  16  Y   0.000000   0.000472   0.001099   0.000152   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000182
   57  H  17  S  -0.024790  -0.393850   0.559277   0.048200   0.000000
   58  H  18  S   0.000000  -0.000627  -0.001225  -0.000677   0.000000
   59  H  19  S  -0.000128  -0.015563   0.027720  -0.008068   0.000000
   60  H  20  S   0.000000  -0.000049  -0.000118  -0.000025   0.000000

                     26         27         28         29         30

   26  C   6  S -31.722417
   27  C   6  S  -7.745456 -18.633165
   28  C   6  X   0.049349   0.572715 -17.913911
   29  C   6  Y   0.093725   1.093269   0.137431 -17.754984
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000 -17.077759
   31  H   7  S  -0.003424  -0.140005   0.000399   0.228668   0.000000
   32  H   8  S  -0.179961  -1.737988   1.849493  -1.125426   0.000000
   33  H   9  S  -0.000470  -0.040841   0.045606   0.056590   0.000000
   34  H  10  S  -1.980013  -8.152381  -4.352882  -5.383984   0.000000
   35  C  11  S   0.000000  -0.000097   0.000341   0.000052   0.000000
   36  C  11  S  -0.000102  -0.035450   0.068043   0.011308   0.000000
   37  C  11  X  -0.000359  -0.069106   0.125413   0.022251   0.000000
   38  C  11  Y  -0.000054  -0.009259   0.017985  -0.008171   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.010260
   40  C  12  S   0.000000  -0.034701  -0.065461   0.052108   0.000000
   41  C  12  S  -0.036373  -0.854398  -0.973664   0.839630   0.000000
   42  C  12  X   0.068725   1.044673   0.956808  -1.111286   0.000000
   43  C  12  Y  -0.054582  -0.773338  -0.967153   0.498346   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.310335
   45  H  13  S  -0.000223  -0.024300   0.043553  -0.004045   0.000000
   46  H  14  S  -0.002445  -0.108091  -0.112213   0.139047   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000  -0.000670   0.001554   0.000490   0.000000
   49  C  15  X   0.000000  -0.001584   0.003488   0.001162   0.000000
   50  C  15  Y   0.000000  -0.000472   0.001099   0.000152   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000182
   52  C  16  S   0.000000  -0.003881  -0.010885   0.002591   0.000000
   53  C  16  S  -0.004310  -0.229272  -0.369461   0.102670   0.000000
   54  C  16  X   0.012110   0.383625   0.572238  -0.180990   0.000000
   55  C  16  Y  -0.002861  -0.076113  -0.131497  -0.047065   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.077115
   57  H  17  S   0.000000  -0.000627   0.001225   0.000677   0.000000
   58  H  18  S  -0.024790  -0.393850  -0.559277  -0.048200   0.000000
   59  H  19  S   0.000000  -0.000049   0.000118   0.000025   0.000000
   60  H  20  S  -0.000128  -0.015563  -0.027720   0.008068   0.000000

                     31         32         33         34         35

   31  H   7  S -13.488072
   32  H   8  S  -0.002717 -13.488072
   33  H   9  S  -0.818575  -0.016558 -13.769075
   34  H  10  S  -0.016558  -0.818575  -0.002646 -13.769075
   35  C  11  S  -0.000008  -0.037141  -0.027765  -0.000010 -30.093659
   36  C  11  S  -0.003424  -0.554627  -0.475060  -0.003953  -7.340934
   37  C  11  X  -0.005731  -0.615451  -0.352311  -0.007756  -0.058536
   38  C  11  Y   0.004104  -0.489039   0.588901  -0.002253   0.056890
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.037141  -0.000008  -0.000010  -0.027765   0.000000
   41  C  12  S  -0.554627  -0.003424  -0.003953  -0.475060   0.000000
   42  C  12  X   0.615451   0.005731   0.007756   0.352311   0.000000
   43  C  12  Y   0.489039  -0.004104   0.002253  -0.588901   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000369  -0.877132  -0.047308  -0.004927  -1.866530
   46  H  14  S  -0.877132  -0.000369  -0.004927  -0.047308   0.000000
   47  C  15  S  -0.000001  -0.000219  -0.025599   0.000000  -0.000194
   48  C  15  S  -0.000738  -0.023921  -0.413995  -0.000051  -1.368381
   49  C  15  X  -0.001544  -0.033121  -0.515706  -0.000119  -1.687626
   50  C  15  Y   0.000572  -0.027978   0.310436  -0.000048  -1.517556
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.000219  -0.000001   0.000000  -0.025599   0.000000
   53  C  16  S  -0.023921  -0.000738  -0.000051  -0.413995   0.000000
   54  C  16  X   0.033121   0.001544   0.000119   0.515706   0.000000
   55  C  16  Y   0.027978  -0.000572   0.000048  -0.310436   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.004972  -0.005155  -1.129101  -0.000038  -0.182572
   58  H  18  S  -0.005155  -0.004972  -0.000038  -1.129101   0.000000
   59  H  19  S  -0.000035  -0.004758  -0.040258  -0.000005  -0.189552
   60  H  20  S  -0.004758  -0.000035  -0.000005  -0.040258   0.000000

                     36         37         38         39         40

   36  C  11  S -17.003592
   37  C  11  X  -0.706201 -16.396851
   38  C  11  Y   0.656463  -0.147443 -15.956209
   39  C  11  Z   0.000000   0.000000   0.000000 -15.505653
   40  C  12  S   0.000000   0.000000   0.000000   0.000000 -30.093659
   41  C  12  S  -0.000016  -0.000045   0.000008   0.000000  -7.340934
   42  C  12  X   0.000045   0.000122  -0.000023   0.000000   0.058536
   43  C  12  Y  -0.000008  -0.000023  -0.000001   0.000000  -0.056890
   44  C  12  Z   0.000000   0.000000   0.000000  -0.000004   0.000000
   45  H  13  S  -7.504247   1.221535  -6.315426   0.000000   0.000000
   46  H  14  S  -0.000007  -0.000019   0.000007   0.000000  -1.866530
   47  C  15  S  -1.288229   1.585420   1.432492   0.000000   0.000000
   48  C  15  S  -6.710364   4.806081   4.668494   0.000000   0.000000
   49  C  15  X  -5.415177   1.247987   4.789133   0.000000   0.000000
   50  C  15  Y  -4.592680   4.317236   0.419127   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000  -3.654082   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000  -0.000194
   53  C  16  S   0.000000  -0.000001   0.000000   0.000000  -1.368381
   54  C  16  X   0.000001   0.000002   0.000000   0.000000   1.687626
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   1.517556
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -1.684929   0.788774   1.922422   0.000000   0.000000
   58  H  18  S  -0.000002  -0.000006  -0.000001   0.000000  -0.182572
   59  H  19  S  -1.624254   1.861606   0.637917   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000  -0.189552

                     41         42         43         44         45

   41  C  12  S -17.003592
   42  C  12  X   0.706201 -16.396851
   43  C  12  Y  -0.656463  -0.147443 -15.956209
   44  C  12  Z   0.000000   0.000000   0.000000 -15.505653
   45  H  13  S  -0.000007   0.000019  -0.000007   0.000000 -12.723241
   46  H  14  S  -7.504247  -1.221535   6.315426   0.000000  -0.000002
   47  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.188063
   48  C  15  S   0.000000   0.000001   0.000000   0.000000  -1.734002
   49  C  15  X  -0.000001   0.000002   0.000000   0.000000  -0.915571
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000  -1.974669
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -1.288229  -1.585420  -1.432492   0.000000   0.000000
   53  C  16  S  -6.710364  -4.806081  -4.668494   0.000000   0.000000
   54  C  16  X   5.415177   1.247987   4.789133   0.000000   0.000001
   55  C  16  Y   4.592680   4.317236   0.419127   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000  -3.654082   0.000000
   57  H  17  S  -0.000002   0.000006   0.000001   0.000000  -0.256172
   58  H  18  S  -1.684929  -0.788774  -1.922422   0.000000  -0.000004
   59  H  19  S   0.000000   0.000000   0.000000   0.000000  -0.769965
   60  H  20  S  -1.624254  -1.861606  -0.637917   0.000000   0.000000

                     46         47         48         49         50

   46  H  14  S -12.723241
   47  C  15  S   0.000000 -28.145489
   48  C  15  S   0.000000  -6.857082 -15.048921
   49  C  15  X  -0.000001  -0.104050  -1.202781 -14.270503
   50  C  15  Y   0.000000  -0.044280  -0.505787  -0.224850 -14.069021
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.188063   0.000000   0.000000   0.000000   0.000000
   53  C  16  S  -1.734002   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.915571   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y   1.974669   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.000004  -1.765252  -6.890685  -1.388960   5.889318
   58  H  18  S  -0.256172   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000  -1.755367  -6.517632   5.167643  -1.791937
   60  H  20  S  -0.769965   0.000000   0.000000   0.000000   0.000000

                     51         52         53         54         55

   51  C  15  Z -13.659944
   52  C  16  S   0.000000 -28.145489
   53  C  16  S   0.000000  -6.857082 -15.048921
   54  C  16  X   0.000000   0.104050   1.202781 -14.270503
   55  C  16  Y   0.000000   0.044280   0.505787  -0.224850 -14.069021
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000  -1.765252  -6.890685   1.388960  -5.889318
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -1.755367  -6.517632  -5.167643   1.791937

                     56         57         58         59         60

   56  C  16  Z -13.659944
   57  H  17  S   0.000000 -11.959142
   58  H  18  S   0.000000   0.000000 -11.959142
   59  H  19  S   0.000000  -1.999390   0.000000 -10.733986
   60  H  20  S   0.000000   0.000000  -1.999390   0.000000 -10.733986
KINETIC ENERGY INTEGRALS

                      1          2          3          4          5

    1  C   1  S  15.891122
    2  C   1  S  -0.085890   0.472250
    3  C   1  X   0.000000   0.000000   1.477728
    4  C   1  Y   0.000000   0.000000   0.000000   1.477728
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   1.477728
    6  C   2  S   0.000000  -0.000705   0.001460  -0.000232   0.000000
    7  C   2  S  -0.000705  -0.011605   0.012203  -0.001938   0.000000
    8  C   2  X  -0.001460  -0.012203   0.007242  -0.001669   0.000000
    9  C   2  Y   0.000232   0.001938  -0.001669  -0.003001   0.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000  -0.003266
   11  C   3  S  -0.000035  -0.008431   0.007528   0.008892   0.000000
   12  C   3  S  -0.008431   0.045880  -0.096535  -0.114028   0.000000
   13  C   3  X  -0.007528   0.096535  -0.085498  -0.189216   0.000000
   14  C   3  Y  -0.008892   0.114028  -0.189216  -0.148811   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.074692
   16  C   4  S   0.000000  -0.002300   0.002775  -0.002219   0.000000
   17  C   4  S  -0.002300  -0.017541   0.008027  -0.006419   0.000000
   18  C   4  X  -0.002775  -0.008027  -0.008175   0.003438   0.000000
   19  C   4  Y   0.002219   0.006419   0.003438  -0.006625   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.003876
   21  C   5  S   0.000000  -0.002260   0.003289   0.001236   0.000000
   22  C   5  S  -0.002260  -0.017469   0.009776   0.003673   0.000000
   23  C   5  X  -0.003289  -0.009776  -0.009564  -0.002129   0.000000
   24  C   5  Y  -0.001236  -0.003673  -0.002129  -0.004696   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.003896
   26  C   6  S  -0.000035  -0.008431   0.004343  -0.010799   0.000000
   27  C   6  S  -0.008431   0.046025  -0.055848   0.138859   0.000000
   28  C   6  X  -0.004343   0.055848   0.021376   0.133054   0.000000
   29  C   6  Y   0.010799  -0.138859   0.133054  -0.255936   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.074889
   31  H   7  S  -0.002358  -0.014888   0.000018   0.000072   0.000000
   32  H   8  S  -0.000170  -0.003960   0.003407  -0.003793   0.000000
   33  H   9  S  -0.000169  -0.003948   0.004398   0.002555   0.000000
   34  H  10  S  -0.002339  -0.014923  -0.000026  -0.000390   0.000000
   35  C  11  S   0.000000  -0.000001   0.000002   0.000000   0.000000
   36  C  11  S  -0.000001  -0.000412   0.000766  -0.000132   0.000000
   37  C  11  X  -0.000002  -0.000766   0.001314  -0.000246   0.000000
   38  C  11  Y   0.000000   0.000132  -0.000246  -0.000073   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000116
   40  C  12  S  -0.000007  -0.008194  -0.011257   0.002211   0.000000
   41  C  12  S  -0.008194   0.027641   0.112633  -0.022126   0.000000
   42  C  12  X   0.011257  -0.112633  -0.238047   0.056790   0.000000
   43  C  12  Y  -0.002211   0.022126   0.056790   0.039887   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.051043
   45  H  13  S   0.000000  -0.000130   0.000224  -0.000089   0.000000
   46  H  14  S  -0.002276  -0.015011  -0.001126   0.000884   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000  -0.000020   0.000046   0.000001   0.000000
   49  C  15  X   0.000000  -0.000046   0.000102   0.000003   0.000000
   50  C  15  Y   0.000000  -0.000001   0.000003  -0.000005   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000006
   52  C  16  S   0.000000  -0.001785  -0.002921  -0.000707   0.000000
   53  C  16  S  -0.001785  -0.016384  -0.011700  -0.002832   0.000000
   54  C  16  X   0.002921   0.011700  -0.004047  -0.000008   0.000000
   55  C  16  Y   0.000707   0.002832  -0.000008  -0.004015   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.004013
   57  H  17  S   0.000000  -0.000043   0.000085   0.000020   0.000000
   58  H  18  S  -0.000813  -0.009687  -0.007340  -0.005351   0.000000
   59  H  19  S   0.000000  -0.000001   0.000002   0.000000   0.000000
   60  H  20  S  -0.000122  -0.003285  -0.004364  -0.000354   0.000000

                      6          7          8          9         10

    6  C   2  S  15.891122
    7  C   2  S  -0.085890   0.472250
    8  C   2  X   0.000000   0.000000   1.477728
    9  C   2  Y   0.000000   0.000000   0.000000   1.477728
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   1.477728
   11  C   3  S   0.000000  -0.002300  -0.002775   0.002219   0.000000
   12  C   3  S  -0.002300  -0.017541  -0.008027   0.006419   0.000000
   13  C   3  X   0.002775   0.008027  -0.008175   0.003438   0.000000
   14  C   3  Y  -0.002219  -0.006419   0.003438  -0.006625   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000  -0.003876
   16  C   4  S  -0.000035  -0.008431  -0.007528  -0.008892   0.000000
   17  C   4  S  -0.008431   0.045880   0.096535   0.114028   0.000000
   18  C   4  X   0.007528  -0.096535  -0.085498  -0.189216   0.000000
   19  C   4  Y   0.008892  -0.114028  -0.189216  -0.148811   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.074692
   21  C   5  S  -0.000035  -0.008431  -0.004343   0.010799   0.000000
   22  C   5  S  -0.008431   0.046025   0.055848  -0.138859   0.000000
   23  C   5  X   0.004343  -0.055848   0.021376   0.133054   0.000000
   24  C   5  Y  -0.010799   0.138859   0.133054  -0.255936   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.074889
   26  C   6  S   0.000000  -0.002260  -0.003289  -0.001236   0.000000
   27  C   6  S  -0.002260  -0.017469  -0.009776  -0.003673   0.000000
   28  C   6  X   0.003289   0.009776  -0.009564  -0.002129   0.000000
   29  C   6  Y   0.001236   0.003673  -0.002129  -0.004696   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.003896
   31  H   7  S  -0.000170  -0.003960  -0.003407   0.003793   0.000000
   32  H   8  S  -0.002358  -0.014888  -0.000018  -0.000072   0.000000
   33  H   9  S  -0.002339  -0.014923   0.000026   0.000390   0.000000
   34  H  10  S  -0.000169  -0.003948  -0.004398  -0.002555   0.000000
   35  C  11  S  -0.000007  -0.008194   0.011257  -0.002211   0.000000
   36  C  11  S  -0.008194   0.027641  -0.112633   0.022126   0.000000
   37  C  11  X  -0.011257   0.112633  -0.238047   0.056790   0.000000
   38  C  11  Y   0.002211  -0.022126   0.056790   0.039887   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.051043
   40  C  12  S   0.000000  -0.000001  -0.000002   0.000000   0.000000
   41  C  12  S  -0.000001  -0.000412  -0.000766   0.000132   0.000000
   42  C  12  X   0.000002   0.000766   0.001314  -0.000246   0.000000
   43  C  12  Y   0.000000  -0.000132  -0.000246  -0.000073   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000116
   45  H  13  S  -0.002276  -0.015011   0.001126  -0.000884   0.000000
   46  H  14  S   0.000000  -0.000130  -0.000224   0.000089   0.000000
   47  C  15  S   0.000000  -0.001785   0.002921   0.000707   0.000000
   48  C  15  S  -0.001785  -0.016384   0.011700   0.002832   0.000000
   49  C  15  X  -0.002921  -0.011700  -0.004047  -0.000008   0.000000
   50  C  15  Y  -0.000707  -0.002832  -0.000008  -0.004015   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.004013
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000  -0.000020  -0.000046  -0.000001   0.000000
   54  C  16  X   0.000000   0.000046   0.000102   0.000003   0.000000
   55  C  16  Y   0.000000   0.000001   0.000003  -0.000005   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000006
   57  H  17  S  -0.000813  -0.009687   0.007340   0.005351   0.000000
   58  H  18  S   0.000000  -0.000043  -0.000085  -0.000020   0.000000
   59  H  19  S  -0.000122  -0.003285   0.004364   0.000354   0.000000
   60  H  20  S   0.000000  -0.000001  -0.000002   0.000000   0.000000

                     11         12         13         14         15

   11  C   3  S  15.891122
   12  C   3  S  -0.085890   0.472250
   13  C   3  X   0.000000   0.000000   1.477728
   14  C   3  Y   0.000000   0.000000   0.000000   1.477728
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   1.477728
   16  C   4  S   0.000000  -0.000879   0.000631  -0.001650   0.000000
   17  C   4  S  -0.000879  -0.012698   0.004554  -0.011913   0.000000
   18  C   4  X  -0.000631  -0.004554  -0.002296  -0.003185   0.000000
   19  C   4  Y   0.001650   0.011913  -0.003185   0.004816   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.003513
   21  C   5  S  -0.000044  -0.008427   0.011260  -0.001762   0.000000
   22  C   5  S  -0.008427   0.048779  -0.152823   0.023919   0.000000
   23  C   5  X  -0.011260   0.152823  -0.308392   0.060577   0.000000
   24  C   5  Y   0.001762  -0.023919   0.060577   0.069164   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.078645
   26  C   6  S   0.000000  -0.002438  -0.000588  -0.003636   0.000000
   27  C   6  S  -0.002438  -0.017765  -0.001543  -0.009549   0.000000
   28  C   6  X   0.000588   0.001543  -0.004026  -0.001433   0.000000
   29  C   6  Y   0.003636   0.009549  -0.001433  -0.012662   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.003795
   31  H   7  S  -0.010256   0.109278   0.093171  -0.248851   0.000000
   32  H   8  S  -0.000035  -0.001624   0.000850  -0.002235   0.000000
   33  H   9  S  -0.002395  -0.014807  -0.000553  -0.000174   0.000000
   34  H  10  S  -0.000176  -0.004046  -0.001607  -0.004931   0.000000
   35  C  11  S   0.000000  -0.000011   0.000030  -0.000016   0.000000
   36  C  11  S  -0.000011  -0.001658   0.002399  -0.001285   0.000000
   37  C  11  X  -0.000030  -0.002399   0.003056  -0.001890   0.000000
   38  C  11  Y   0.000016   0.001285  -0.001890   0.000540   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000472
   40  C  12  S   0.000000  -0.001881  -0.002960  -0.000971   0.000000
   41  C  12  S  -0.001881  -0.016641  -0.011185  -0.003667   0.000000
   42  C  12  X   0.002960   0.011185  -0.005155  -0.000376   0.000000
   43  C  12  Y   0.000971   0.003667  -0.000376  -0.004131   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.004008
   45  H  13  S  -0.000001  -0.000261   0.000359  -0.000284   0.000000
   46  H  14  S  -0.001189  -0.011929  -0.009179   0.000981   0.000000
   47  C  15  S   0.000000   0.000000   0.000001   0.000000   0.000000
   48  C  15  S   0.000000  -0.000300   0.000568  -0.000120   0.000000
   49  C  15  X  -0.000001  -0.000568   0.000994  -0.000228   0.000000
   50  C  15  Y   0.000000   0.000120  -0.000228  -0.000036   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000084
   52  C  16  S   0.000000  -0.000015  -0.000044  -0.000022   0.000000
   53  C  16  S  -0.000015  -0.001975  -0.002846  -0.001410   0.000000
   54  C  16  X   0.000044   0.002846   0.003606   0.002065   0.000000
   55  C  16  Y   0.000022   0.001410   0.002065   0.000458   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000565
   57  H  17  S  -0.000009  -0.000775   0.001234   0.000045   0.000000
   58  H  18  S  -0.000009  -0.000737  -0.000895  -0.000768   0.000000
   59  H  19  S   0.000000  -0.000016   0.000034  -0.000008   0.000000
   60  H  20  S  -0.000001  -0.000267  -0.000447  -0.000137   0.000000

                     16         17         18         19         20

   16  C   4  S  15.891122
   17  C   4  S  -0.085890   0.472250
   18  C   4  X   0.000000   0.000000   1.477728
   19  C   4  Y   0.000000   0.000000   0.000000   1.477728
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   1.477728
   21  C   5  S   0.000000  -0.002438   0.000588   0.003636   0.000000
   22  C   5  S  -0.002438  -0.017765   0.001543   0.009549   0.000000
   23  C   5  X  -0.000588  -0.001543  -0.004026  -0.001433   0.000000
   24  C   5  Y  -0.003636  -0.009549  -0.001433  -0.012662   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.003795
   26  C   6  S  -0.000044  -0.008427  -0.011260   0.001762   0.000000
   27  C   6  S  -0.008427   0.048779   0.152823  -0.023919   0.000000
   28  C   6  X   0.011260  -0.152823  -0.308392   0.060577   0.000000
   29  C   6  Y  -0.001762   0.023919   0.060577   0.069164   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.078645
   31  H   7  S  -0.000035  -0.001624  -0.000850   0.002235   0.000000
   32  H   8  S  -0.010256   0.109278  -0.093171   0.248851   0.000000
   33  H   9  S  -0.000176  -0.004046   0.001607   0.004931   0.000000
   34  H  10  S  -0.002395  -0.014807   0.000553   0.000174   0.000000
   35  C  11  S   0.000000  -0.001881   0.002960   0.000971   0.000000
   36  C  11  S  -0.001881  -0.016641   0.011185   0.003667   0.000000
   37  C  11  X  -0.002960  -0.011185  -0.005155  -0.000376   0.000000
   38  C  11  Y  -0.000971  -0.003667  -0.000376  -0.004131   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.004008
   40  C  12  S   0.000000  -0.000011  -0.000030   0.000016   0.000000
   41  C  12  S  -0.000011  -0.001658  -0.002399   0.001285   0.000000
   42  C  12  X   0.000030   0.002399   0.003056  -0.001890   0.000000
   43  C  12  Y  -0.000016  -0.001285  -0.001890   0.000540   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000472
   45  H  13  S  -0.001189  -0.011929   0.009179  -0.000981   0.000000
   46  H  14  S  -0.000001  -0.000261  -0.000359   0.000284   0.000000
   47  C  15  S   0.000000  -0.000015   0.000044   0.000022   0.000000
   48  C  15  S  -0.000015  -0.001975   0.002846   0.001410   0.000000
   49  C  15  X  -0.000044  -0.002846   0.003606   0.002065   0.000000
   50  C  15  Y  -0.000022  -0.001410   0.002065   0.000458   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000565
   52  C  16  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   53  C  16  S   0.000000  -0.000300  -0.000568   0.000120   0.000000
   54  C  16  X   0.000001   0.000568   0.000994  -0.000228   0.000000
   55  C  16  Y   0.000000  -0.000120  -0.000228  -0.000036   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000084
   57  H  17  S  -0.000009  -0.000737   0.000895   0.000768   0.000000
   58  H  18  S  -0.000009  -0.000775  -0.001234  -0.000045   0.000000
   59  H  19  S  -0.000001  -0.000267   0.000447   0.000137   0.000000
   60  H  20  S   0.000000  -0.000016  -0.000034   0.000008   0.000000

                     21         22         23         24         25

   21  C   5  S  15.891122
   22  C   5  S  -0.085890   0.472250
   23  C   5  X   0.000000   0.000000   1.477728
   24  C   5  Y   0.000000   0.000000   0.000000   1.477728
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   1.477728
   26  C   6  S   0.000000  -0.000846  -0.001082  -0.001329   0.000000
   27  C   6  S  -0.000846  -0.012506  -0.008015  -0.009849   0.000000
   28  C   6  X   0.001082   0.008015   0.000433   0.004798   0.000000
   29  C   6  Y   0.001329   0.009849   0.004798   0.002424   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.003472
   31  H   7  S  -0.002384  -0.014834   0.000308  -0.000217   0.000000
   32  H   8  S  -0.000179  -0.004079  -0.000003  -0.005221   0.000000
   33  H   9  S  -0.010203   0.109726  -0.164080  -0.210078   0.000000
   34  H  10  S  -0.000034  -0.001588  -0.001470  -0.001827   0.000000
   35  C  11  S   0.000000  -0.001656   0.002232  -0.001776   0.000000
   36  C  11  S  -0.001656  -0.016007   0.009661  -0.007689   0.000000
   37  C  11  X  -0.002232  -0.009661  -0.003048  -0.000761   0.000000
   38  C  11  Y   0.001776   0.007689  -0.000761  -0.003398   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.004004
   40  C  12  S   0.000000  -0.000012  -0.000039  -0.000006   0.000000
   41  C  12  S  -0.000012  -0.001773  -0.002856  -0.000431   0.000000
   42  C  12  X   0.000039   0.002856   0.004170   0.000705   0.000000
   43  C  12  Y   0.000006   0.000431   0.000705  -0.000399   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000506
   45  H  13  S  -0.000137  -0.003496   0.002978  -0.003519   0.000000
   46  H  14  S  -0.000018  -0.001107  -0.001688   0.000209   0.000000
   47  C  15  S   0.000000  -0.000318   0.000735  -0.000174   0.000000
   48  C  15  S  -0.000318  -0.008216   0.009865  -0.002340   0.000000
   49  C  15  X  -0.000735  -0.009865   0.008834  -0.002660   0.000000
   50  C  15  Y   0.000174   0.002340  -0.002660  -0.001749   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.002380
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000  -0.000059  -0.000123  -0.000038   0.000000
   54  C  16  X   0.000000   0.000123   0.000241   0.000079   0.000000
   55  C  16  Y   0.000000   0.000038   0.000079   0.000008   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000017
   57  H  17  S  -0.000806  -0.009641   0.008993   0.001171   0.000000
   58  H  18  S   0.000000  -0.000046  -0.000080  -0.000044   0.000000
   59  H  19  S  -0.000011  -0.000847   0.001297  -0.000328   0.000000
   60  H  20  S   0.000000  -0.000005  -0.000011  -0.000002   0.000000

                     26         27         28         29         30

   26  C   6  S  15.891122
   27  C   6  S  -0.085890   0.472250
   28  C   6  X   0.000000   0.000000   1.477728
   29  C   6  Y   0.000000   0.000000   0.000000   1.477728
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   1.477728
   31  H   7  S  -0.000179  -0.004079   0.000003   0.005221   0.000000
   32  H   8  S  -0.002384  -0.014834  -0.000308   0.000217   0.000000
   33  H   9  S  -0.000034  -0.001588   0.001470   0.001827   0.000000
   34  H  10  S  -0.010203   0.109726   0.164080   0.210078   0.000000
   35  C  11  S   0.000000  -0.000012   0.000039   0.000006   0.000000
   36  C  11  S  -0.000012  -0.001773   0.002856   0.000431   0.000000
   37  C  11  X  -0.000039  -0.002856   0.004170   0.000705   0.000000
   38  C  11  Y  -0.000006  -0.000431   0.000705  -0.000399   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000506
   40  C  12  S   0.000000  -0.001656  -0.002232   0.001776   0.000000
   41  C  12  S  -0.001656  -0.016007  -0.009661   0.007689   0.000000
   42  C  12  X   0.002232   0.009661  -0.003048  -0.000761   0.000000
   43  C  12  Y  -0.001776  -0.007689  -0.000761  -0.003398   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.004004
   45  H  13  S  -0.000018  -0.001107   0.001688  -0.000209   0.000000
   46  H  14  S  -0.000137  -0.003496  -0.002978   0.003519   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000  -0.000059   0.000123   0.000038   0.000000
   49  C  15  X   0.000000  -0.000123   0.000241   0.000079   0.000000
   50  C  15  Y   0.000000  -0.000038   0.000079   0.000008   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000017
   52  C  16  S   0.000000  -0.000318  -0.000735   0.000174   0.000000
   53  C  16  S  -0.000318  -0.008216  -0.009865   0.002340   0.000000
   54  C  16  X   0.000735   0.009865   0.008834  -0.002660   0.000000
   55  C  16  Y  -0.000174  -0.002340  -0.002660  -0.001749   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.002380
   57  H  17  S   0.000000  -0.000046   0.000080   0.000044   0.000000
   58  H  18  S  -0.000806  -0.009641  -0.008993  -0.001171   0.000000
   59  H  19  S   0.000000  -0.000005   0.000011   0.000002   0.000000
   60  H  20  S  -0.000011  -0.000847  -0.001297   0.000328   0.000000

                     31         32         33         34         35

   31  H   7  S   0.760032
   32  H   8  S  -0.000141   0.760032
   33  H   9  S  -0.010991  -0.000655   0.760032
   34  H  10  S  -0.000655  -0.010991  -0.000137   0.760032
   35  C  11  S  -0.000001  -0.001085  -0.000895  -0.000001  15.891122
   36  C  11  S  -0.000209  -0.011361  -0.010221  -0.000240  -0.085890
   37  C  11  X  -0.000299  -0.006920  -0.004401  -0.000404   0.000000
   38  C  11  Y   0.000225  -0.006226   0.008100  -0.000130   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.001085  -0.000001  -0.000001  -0.000895   0.000000
   41  C  12  S  -0.011361  -0.000209  -0.000240  -0.010221   0.000000
   42  C  12  X   0.006920   0.000299   0.000404   0.004401   0.000000
   43  C  12  Y   0.006226  -0.000225   0.000130  -0.008100   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000025  -0.011329  -0.001683  -0.000270  -0.010325
   46  H  14  S  -0.011329  -0.000025  -0.000270  -0.001683   0.000000
   47  C  15  S   0.000000  -0.000019  -0.000887   0.000000  -0.000125
   48  C  15  S  -0.000062  -0.001157  -0.010173  -0.000005  -0.008173
   49  C  15  X  -0.000113  -0.001316  -0.007626  -0.000010  -0.006349
   50  C  15  Y   0.000046  -0.001185   0.005160  -0.000004  -0.005727
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.000019   0.000000   0.000000  -0.000887   0.000000
   53  C  16  S  -0.001157  -0.000062  -0.000005  -0.010173   0.000000
   54  C  16  X   0.001316   0.000113   0.000010   0.007626   0.000000
   55  C  16  Y   0.001185  -0.000046   0.000004  -0.005160   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.000296  -0.000264  -0.011387  -0.000003  -0.002448
   58  H  18  S  -0.000264  -0.000296  -0.000003  -0.011387   0.000000
   59  H  19  S  -0.000004  -0.000279  -0.001706  -0.000001  -0.002491
   60  H  20  S  -0.000279  -0.000004  -0.000001  -0.001706   0.000000

                     36         37         38         39         40

   36  C  11  S   0.472250
   37  C  11  X   0.000000   1.477728
   38  C  11  Y   0.000000   0.000000   1.477728
   39  C  11  Z   0.000000   0.000000   0.000000   1.477728
   40  C  12  S   0.000000   0.000000   0.000000   0.000000  15.891122
   41  C  12  S  -0.000002  -0.000005   0.000001   0.000000  -0.085890
   42  C  12  X   0.000005   0.000013  -0.000002   0.000000   0.000000
   43  C  12  Y  -0.000001  -0.000002   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000  -0.000001   0.000000
   45  H  13  S   0.108677  -0.059764   0.257754   0.000000   0.000000
   46  H  14  S  -0.000001  -0.000002   0.000001   0.000000  -0.010325
   47  C  15  S  -0.008173   0.006349   0.005727   0.000000   0.000000
   48  C  15  S   0.064082  -0.134907  -0.121687   0.000000   0.000000
   49  C  15  X   0.134907  -0.154467  -0.229907   0.000000   0.000000
   50  C  15  Y   0.121687  -0.229907  -0.106961   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.100417   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000  -0.000125
   53  C  16  S   0.000000   0.000000   0.000000   0.000000  -0.008173
   54  C  16  X   0.000000   0.000000   0.000000   0.000000   0.006349
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.005727
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.014662  -0.000598  -0.001443   0.000000   0.000000
   58  H  18  S   0.000000  -0.000001   0.000000   0.000000  -0.002448
   59  H  19  S  -0.014522  -0.002297  -0.000651   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000  -0.002491

                     41         42         43         44         45

   41  C  12  S   0.472250
   42  C  12  X   0.000000   1.477728
   43  C  12  Y   0.000000   0.000000   1.477728
   44  C  12  Z   0.000000   0.000000   0.000000   1.477728
   45  H  13  S  -0.000001   0.000002  -0.000001   0.000000   0.760032
   46  H  14  S   0.108677   0.059764  -0.257754   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.002545
   48  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.014312
   49  C  15  X   0.000000   0.000000   0.000000   0.000000   0.001228
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.003254
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.008173  -0.006349  -0.005727   0.000000   0.000000
   53  C  16  S   0.064082   0.134907   0.121687   0.000000   0.000000
   54  C  16  X  -0.134907  -0.154467  -0.229907   0.000000   0.000000
   55  C  16  Y  -0.121687  -0.229907  -0.106961   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.100417   0.000000
   57  H  17  S   0.000000   0.000001   0.000000   0.000000  -0.006170
   58  H  18  S  -0.014662   0.000598   0.001443   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000  -0.011161
   60  H  20  S  -0.014522   0.002297   0.000651   0.000000   0.000000

                     46         47         48         49         50

   46  H  14  S   0.760032
   47  C  15  S   0.000000  15.891122
   48  C  15  S   0.000000  -0.085890   0.472250
   49  C  15  X   0.000000   0.000000   0.000000   1.477728
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   1.477728
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.002545   0.000000   0.000000   0.000000   0.000000
   53  C  16  S  -0.014312   0.000000   0.000000   0.000000   0.000000
   54  C  16  X  -0.001228   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.003254   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000  -0.010167   0.110035   0.041696  -0.263866
   58  H  18  S  -0.006170   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000  -0.010197   0.109777  -0.255492   0.076354
   60  H  20  S  -0.011161   0.000000   0.000000   0.000000   0.000000

                     51         52         53         54         55

   51  C  15  Z   1.477728
   52  C  16  S   0.000000  15.891122
   53  C  16  S   0.000000  -0.085890   0.472250
   54  C  16  X   0.000000   0.000000   0.000000   1.477728
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   1.477728
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000  -0.010167   0.110035  -0.041696   0.263866
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.010197   0.109777   0.255492  -0.076354

                     56         57         58         59         60

   56  C  16  Z   1.477728
   57  H  17  S   0.000000   0.760032
   58  H  18  S   0.000000   0.000000   0.760032
   59  H  19  S   0.000000  -0.006975   0.000000   0.760032
   60  H  20  S   0.000000   0.000000  -0.006975   0.000000   0.760032
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.07 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.08 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     87.67%,  TOTAL =     230.09%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =HUCKEL            NORB  =       0          NORDER=       0
          MIX   =       F          PRTMO =       F          SYMDEN=       F
          TOLZ  = 0.0E+00          TOLE  = 0.0E+00

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES     46280 WORDS.

 CONDITION NUMBER OF OVERLAP MATRIX IS:  1.17976371E+00

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.  ALPHA SET(S).
    35 ORBITALS ARE OCCUPIED (   10 CORE ORBITALS).
    11=AG      12=BU      13=AG      14=BU      15=BU      16=AG      17=AG  
    18=AG      19=BU      20=AG      21=BU      22=AU      23=BU      24=AG  
    25=BU      26=BG      27=BU      28=AG      29=AU      30=BU      31=BU  
    32=BG      33=BG      34=AG      35=AG      36=AU      37=AU      38=BG  
    39=AU      40=BG      41=AG      42=AG      43=AG      44=AG      45=AG  

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BETA SET(S).
    34 ORBITALS ARE OCCUPIED (   10 CORE ORBITALS).
    11=AG      12=BU      13=AG      14=BU      15=BU      16=AG      17=AG  
    18=AG      19=BU      20=AG      21=BU      22=AU      23=BU      24=AG  
    25=BU      26=BG      27=BU      28=AG      29=AU      30=BU      31=BU  
    32=BG      33=BG      34=AG      35=AG      36=AU      37=AU      38=BG  
    39=AU      40=BG      41=AG      42=AG      43=AG      44=AG  
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     97.21%,  TOTAL =     210.06%

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING    4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   35213 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      1684 INTEGRALS, CPU TIME=        0.00
 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 =    1
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =    3
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  473
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =  473
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC =  473
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC =  882
 II,JST,KST,LST =  9  1  1  1 NREC =         2 INTLOC = 1385
 II,JST,KST,LST = 10  1  1  1 NREC =         2 INTLOC = 1385
 II,JST,KST,LST = 11  1  1  1 NREC =         2 INTLOC = 1385
 II,JST,KST,LST = 12  1  1  1 NREC =         2 INTLOC = 3979
 II,JST,KST,LST = 13  1  1  1 NREC =         7 INTLOC =  273
 II,JST,KST,LST = 14  1  1  1 NREC =         7 INTLOC =  273
 II,JST,KST,LST = 15  1  1  1 NREC =         8 INTLOC = 4813
 II,JST,KST,LST = 16  1  1  1 NREC =         8 INTLOC = 4813
 II,JST,KST,LST = 17  1  1  1 NREC =        11 INTLOC = 1560
 II,JST,KST,LST = 18  1  1  1 NREC =        11 INTLOC = 1560
 II,JST,KST,LST = 19  1  1  1 NREC =        11 INTLOC = 1560
 II,JST,KST,LST = 20  1  1  1 NREC =        13 INTLOC = 1301
 II,JST,KST,LST = 21  1  1  1 NREC =        26 INTLOC = 4262
 II,JST,KST,LST = 22  1  1  1 NREC =        26 INTLOC = 4262
 II,JST,KST,LST = 23  1  1  1 NREC =        31 INTLOC = 4830
 II,JST,KST,LST = 24  1  1  1 NREC =        31 INTLOC = 4830
 II,JST,KST,LST = 25  1  1  1 NREC =        31 INTLOC = 4830
 II,JST,KST,LST = 26  1  1  1 NREC =        34 INTLOC = 3292
 II,JST,KST,LST = 27  1  1  1 NREC =        56 INTLOC = 1349
 II,JST,KST,LST = 28  1  1  1 NREC =        56 INTLOC = 1349
 II,JST,KST,LST = 29  1  1  1 NREC =        64 INTLOC = 1317
 II,JST,KST,LST = 30  1  1  1 NREC =        64 INTLOC = 1317
 SCHWARZ INEQUALITY TEST SKIPPED     21685 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =              352613
         71 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.49 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.48 ,  TOTAL =        0.7 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    101.32%,  TOTAL =     133.66%

          -------------------
          UHF SCF CALCULATION
          -------------------

     NUCLEAR ENERGY =       452.1260015068
     MAXIT = 30     NPUNCH=  2     MULT=  2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  SOSCF=F
     DENSITY CONV=  1.00E-05
     MEMORY REQUIRED FOR UHF/ROHF STEP=     48885 WORDS.

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  -378.972535499  -378.972535499   0.222233627   0.651685424
          * * *   INITIATING DIIS PROCEDURE   * * *
   2  1  -379.362779463    -0.390243964   0.074647983   0.046370957
   3  2  -379.374707040    -0.011927577   0.043160203   0.027473012
   4  3  -379.377499801    -0.002792761   0.007997823   0.008208491
   5  4  -379.378065132    -0.000565331   0.007907194   0.005113541
   6  5  -379.378267182    -0.000202051   0.008107474   0.003941998
   7  6  -379.378420677    -0.000153494   0.006641058   0.003830529
   8  7  -379.378529200    -0.000108524   0.014240908   0.003858195
   9  8  -379.378315336     0.000213864   0.075833642   0.003704829
  10  9  -379.377468666     0.000846671   0.018747018   0.002621978
  11 10  -379.377364856     0.000103809   0.032313807   0.002224423
  12 11  -379.377251972     0.000112885   0.008102086   0.001830081
  13 12  -379.377271822    -0.000019851   0.001863192   0.001809772
  14 13  -379.377304832    -0.000033010   0.001218833   0.001829536
  15 14  -379.377275596     0.000029236   0.013504852   0.001821795
  16 15  -379.376993729     0.000281867   0.012383536   0.001635460
  17 16  -379.376754742     0.000238987   0.000815774   0.001476148
  18 17  -379.376743121     0.000011621   0.031473203   0.001562033
  19 18  -379.376389407     0.000353714   0.005569722   0.001898818
  20 19  -379.376454721    -0.000065314   0.015233776   0.001618554
  21 20  -379.376500520    -0.000045800   0.002867932   0.001367123
  22 21  -379.376487002     0.000013518   0.026873996   0.001646445
  23 22  -379.376290677     0.000196325   0.008518504   0.002254290
  24 23  -379.376234090     0.000056587   0.003142890   0.002492592
  25 24  -379.376188320     0.000045770   0.015945862   0.003249514
  26 25  -379.376367466    -0.000179146   0.012546563   0.000702543
  27 26  -379.376301841     0.000065625   0.005254841   0.000487433
  28 27  -379.376287140     0.000014701   0.008833148   0.000393365
  29 28  -379.376269639     0.000017501   0.003418254   0.000264002
  30 29  -379.376266266     0.000003373   0.004428678   0.000241758

 SCF IS UNCONVERGED, TOO MANY ITERATIONS
     TIME TO FORM FOCK OPERATORS =       0.36 SECONDS (       0.01 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS =       0.14 SECONDS (       0.00 SEC/ITER)

 FINAL ENERGY IS        0.0000000000 AFTER  30 ITERATIONS

          --------------------
          SPIN SZ   =    0.500
          S-SQUARED =    0.760
          --------------------

  ----- ALPHA SET ----- 

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

                      1          2          3          4          5
                  -11.2977   -11.2977   -11.2886   -11.2885   -11.2796
                     BU         AG         BU         AG         BU  
    1  C   1  S  -0.701402   0.701506   0.011484  -0.007710  -0.005892
    2  C   1  S  -0.025721   0.025649   0.005629  -0.005287  -0.005610
    3  C   1  X   0.001112  -0.000886  -0.002111   0.002193   0.001308
    4  C   1  Y  -0.000015  -0.000037  -0.002401   0.002394  -0.002796
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.701402   0.701506  -0.011484  -0.007710   0.005892
    7  C   2  S   0.025721   0.025649  -0.005629  -0.005287   0.005610
    8  C   2  X   0.001112   0.000886  -0.002111  -0.002193   0.001308
    9  C   2  Y  -0.000015   0.000037  -0.002401  -0.002394  -0.002796
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.012164   0.008264  -0.701222   0.701444   0.016316
   12  C   3  S   0.004900  -0.004749  -0.025993   0.025857   0.006042
   13  C   3  X   0.002020  -0.002072   0.000287  -0.000214  -0.003078
   14  C   3  Y   0.002491  -0.002558  -0.001133   0.000787   0.000591
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.012164   0.008264   0.701222   0.701444  -0.016316
   17  C   4  S  -0.004900  -0.004749   0.025993   0.025857  -0.006042
   18  C   4  X   0.002020   0.002072   0.000287   0.000214  -0.003078
   19  C   4  Y   0.002491   0.002558  -0.001133  -0.000787   0.000591
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.006158   0.004484  -0.016922   0.011067  -0.701311
   22  C   5  S  -0.004996  -0.004819   0.004844  -0.004568  -0.026116
   23  C   5  X   0.001123   0.001123   0.003066  -0.003280  -0.000828
   24  C   5  Y  -0.002978  -0.003018  -0.000355   0.000410  -0.000753
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.006158   0.004484   0.016922   0.011067   0.701311
   27  C   6  S   0.004996  -0.004819  -0.004844  -0.004568   0.026116
   28  C   6  X   0.001123  -0.001123   0.003066   0.003280  -0.000828
   29  C   6  Y  -0.002978   0.003018  -0.000355  -0.000410  -0.000753
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.000037  -0.000057   0.004732  -0.004839  -0.000260
   32  H   8  S   0.000037  -0.000057  -0.004732  -0.004839   0.000260
   33  H   9  S   0.000062  -0.000039  -0.000024  -0.000090   0.004784
   34  H  10  S  -0.000062  -0.000039   0.000024  -0.000090  -0.004784
   35  C  11  S  -0.000767  -0.000796  -0.000164  -0.000268   0.000148
   36  C  11  S  -0.004157  -0.004219   0.000267   0.000145  -0.000227
   37  C  11  X  -0.002844  -0.002889   0.000072  -0.000006  -0.000112
   38  C  11  Y   0.000589   0.000598  -0.000098  -0.000042  -0.000006
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.000767  -0.000796   0.000164  -0.000268  -0.000148
   41  C  12  S   0.004157  -0.004219  -0.000267   0.000145   0.000227
   42  C  12  X  -0.002844   0.002889   0.000072   0.000006  -0.000112
   43  C  12  Y   0.000589  -0.000598  -0.000098   0.000042  -0.000006
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000035   0.000041  -0.000054  -0.000062   0.000041
   46  H  14  S  -0.000035   0.000041   0.000054  -0.000062  -0.000041
   47  C  15  S  -0.000096  -0.000087  -0.000029  -0.000062   0.000173
   48  C  15  S   0.000144   0.000144  -0.000071  -0.000067   0.000055
   49  C  15  X   0.000071   0.000075  -0.000043  -0.000060   0.000062
   50  C  15  Y  -0.000063  -0.000064  -0.000013  -0.000006  -0.000046
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000096  -0.000087   0.000029  -0.000062  -0.000173
   53  C  16  S  -0.000144   0.000144   0.000071  -0.000067  -0.000055
   54  C  16  X   0.000071  -0.000075  -0.000043   0.000060   0.000062
   55  C  16  Y  -0.000063   0.000064  -0.000013   0.000006  -0.000046
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.000108  -0.000104   0.000011  -0.000007  -0.000101
   58  H  18  S   0.000108  -0.000104  -0.000011  -0.000007   0.000101
   59  H  19  S  -0.000023  -0.000022   0.000000  -0.000008   0.000021
   60  H  20  S   0.000023  -0.000022   0.000000  -0.000008  -0.000021

                      6          7          8          9         10
                  -11.2796   -11.2213   -11.2213   -11.2096   -11.2096
                     AG         BU         AG         BU         AG  
    1  C   1  S  -0.003763   0.001458  -0.001494   0.000042   0.000032
    2  C   1  S  -0.004933  -0.004254   0.004240   0.000366   0.000367
    3  C   1  X   0.001211  -0.003013   0.002993   0.000176   0.000172
    4  C   1  Y  -0.002992   0.000443  -0.000438  -0.000082  -0.000082
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.003763  -0.001458  -0.001494  -0.000042   0.000032
    7  C   2  S  -0.004933   0.004254   0.004240  -0.000366   0.000367
    8  C   2  X  -0.001211  -0.003013  -0.002993   0.000176  -0.000172
    9  C   2  Y   0.002992   0.000443   0.000438  -0.000082   0.000082
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.010525   0.000200  -0.000314   0.000033   0.000061
   12  C   3  S  -0.005417   0.000157  -0.000063  -0.000034  -0.000091
   13  C   3  X   0.003265  -0.000016  -0.000039  -0.000062  -0.000020
   14  C   3  Y  -0.000619   0.000027   0.000041  -0.000016  -0.000023
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.010525  -0.000200  -0.000314  -0.000033   0.000061
   17  C   4  S  -0.005417  -0.000157  -0.000063   0.000034  -0.000091
   18  C   4  X  -0.003265  -0.000016   0.000039  -0.000062   0.000020
   19  C   4  Y   0.000619   0.000027  -0.000041  -0.000016   0.000023
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.701490  -0.000166  -0.000284  -0.000187   0.000187
   22  C   5  S   0.025909  -0.000215  -0.000134   0.000029  -0.000031
   23  C   5  X   0.000626  -0.000004   0.000063  -0.000094   0.000092
   24  C   5  Y   0.000482  -0.000019   0.000024   0.000006  -0.000001
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.701490   0.000166  -0.000284   0.000187   0.000187
   27  C   6  S   0.025909   0.000215  -0.000134  -0.000029  -0.000031
   28  C   6  X  -0.000626  -0.000004  -0.000063  -0.000094  -0.000092
   29  C   6  Y  -0.000482  -0.000019  -0.000024   0.000006   0.000001
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.000072  -0.000028   0.000039   0.000000   0.000000
   32  H   8  S   0.000072   0.000028   0.000039   0.000000   0.000000
   33  H   9  S  -0.004878   0.000123   0.000137  -0.000052   0.000053
   34  H  10  S  -0.004878  -0.000123   0.000137   0.000052   0.000053
   35  C  11  S  -0.000241  -0.701014  -0.701014   0.028636  -0.028631
   36  C  11  S   0.000110  -0.025406  -0.025398   0.006839  -0.006838
   37  C  11  X   0.000015   0.000485   0.000492  -0.002442   0.002442
   38  C  11  Y  -0.000014   0.000694   0.000693  -0.002252   0.002251
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.000241   0.701014  -0.701014  -0.028636  -0.028631
   41  C  12  S   0.000110   0.025406  -0.025398  -0.006839  -0.006838
   42  C  12  X  -0.000015   0.000485  -0.000492  -0.002442  -0.002442
   43  C  12  Y   0.000014   0.000694  -0.000693  -0.002252  -0.002251
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000056   0.004814   0.004814  -0.000267   0.000267
   46  H  14  S  -0.000056  -0.004814   0.004814   0.000267   0.000267
   47  C  15  S  -0.000175  -0.029004  -0.028999  -0.701030   0.701030
   48  C  15  S  -0.000064   0.004627   0.004628  -0.025915   0.025915
   49  C  15  X  -0.000065   0.002402   0.002402  -0.001091   0.001091
   50  C  15  Y   0.000038   0.002068   0.002068  -0.000958   0.000958
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.000175   0.029004  -0.028999   0.701030   0.701030
   53  C  16  S  -0.000064  -0.004627   0.004628   0.025915   0.025915
   54  C  16  X   0.000065   0.002402  -0.002402  -0.001091  -0.001091
   55  C  16  Y  -0.000038   0.002068  -0.002068  -0.000958  -0.000958
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000103   0.000110   0.000110   0.004807  -0.004807
   58  H  18  S   0.000103  -0.000110   0.000110  -0.004807  -0.004807
   59  H  19  S  -0.000020   0.000109   0.000109   0.004789  -0.004789
   60  H  20  S  -0.000020  -0.000109   0.000109  -0.004789  -0.004789

                     11         12         13         14         15
                   -1.3485    -1.2471    -1.2022    -1.1779    -1.1282
                     AG         BU         BU         AG         BU  
    1  C   1  S  -0.107438   0.126066  -0.003140  -0.023533  -0.073253
    2  C   1  S   0.272836  -0.337259   0.008208   0.069001   0.202382
    3  C   1  X  -0.056291  -0.007046  -0.028695   0.106595  -0.092678
    4  C   1  Y   0.003667   0.008682  -0.131319  -0.007731   0.014920
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.107438  -0.126066   0.003140  -0.023533   0.073253
    7  C   2  S   0.272836   0.337259  -0.008208   0.069001  -0.202382
    8  C   2  X   0.056291  -0.007046  -0.028695  -0.106595  -0.092678
    9  C   2  Y  -0.003667   0.008682  -0.131319   0.007731   0.014920
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.102408   0.058079  -0.129002   0.039393  -0.038459
   12  C   3  S   0.258199  -0.154166   0.348922  -0.105128   0.107824
   13  C   3  X  -0.016444  -0.077777  -0.068706   0.046299   0.082529
   14  C   3  Y   0.062946  -0.046788   0.008060  -0.010127   0.042225
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.102408  -0.058079   0.129002   0.039393   0.038459
   17  C   4  S   0.258199   0.154166  -0.348922  -0.105128  -0.107824
   18  C   4  X   0.016444  -0.077777  -0.068706  -0.046299   0.082529
   19  C   4  Y  -0.062946  -0.046788   0.008060   0.010127   0.042225
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.099407  -0.050838  -0.124836   0.032751   0.060308
   22  C   5  S   0.247407   0.133189   0.333224  -0.085518  -0.166210
   23  C   5  X   0.037160  -0.061193   0.069879  -0.055383   0.038058
   24  C   5  Y   0.048087   0.062162  -0.023568   0.008210  -0.048157
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.099407   0.050838   0.124836   0.032751  -0.060308
   27  C   6  S   0.247407  -0.133189  -0.333224  -0.085518   0.166210
   28  C   6  X  -0.037160  -0.061193   0.069879   0.055383   0.038058
   29  C   6  Y  -0.048087   0.062162  -0.023568  -0.008210  -0.048157
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.038884  -0.033824   0.081182  -0.018714   0.026178
   32  H   8  S   0.038884   0.033824  -0.081182  -0.018714  -0.026178
   33  H   9  S   0.044174   0.036550   0.094362  -0.013297  -0.047396
   34  H  10  S   0.044174  -0.036550  -0.094362  -0.013297   0.047396
   35  C  11  S  -0.034156  -0.092614  -0.006383  -0.125479  -0.086535
   36  C  11  S   0.084994   0.236835   0.016219   0.327585   0.228652
   37  C  11  X   0.028406   0.030913  -0.009313  -0.039811  -0.108416
   38  C  11  Y  -0.010877  -0.032823  -0.016685  -0.057283  -0.054294
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.034156   0.092614   0.006383  -0.125479   0.086535
   41  C  12  S   0.084994  -0.236835  -0.016219   0.327585  -0.228652
   42  C  12  X  -0.028406   0.030913  -0.009313   0.039811  -0.108416
   43  C  12  Y   0.010877  -0.032823  -0.016685   0.057283  -0.054294
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.013884   0.046099  -0.002244   0.071238   0.054350
   46  H  14  S   0.013884  -0.046099   0.002244   0.071238  -0.054350
   47  C  15  S  -0.013813  -0.055604  -0.012202  -0.112668  -0.118357
   48  C  15  S   0.034657   0.142343   0.031295   0.294426   0.315131
   49  C  15  X   0.013513   0.043756   0.008641   0.067397   0.049706
   50  C  15  Y   0.008049   0.029386   0.001795   0.053045   0.048790
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.013813   0.055604   0.012202  -0.112668   0.118357
   53  C  16  S   0.034657  -0.142343  -0.031295   0.294426  -0.315131
   54  C  16  X  -0.013513   0.043756   0.008641  -0.067397   0.049706
   55  C  16  Y  -0.008049   0.029386   0.001795  -0.053045   0.048790
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.006432   0.029586   0.008997   0.065953   0.074981
   58  H  18  S   0.006432  -0.029586  -0.008997   0.065953  -0.074981
   59  H  19  S   0.004301   0.023780   0.005442   0.060826   0.076488
   60  H  20  S   0.004301  -0.023780  -0.005442   0.060826  -0.076488

                     16         17         18         19         20
                   -1.0302    -0.9988    -0.9269    -0.9193    -0.8355
                     AG         AG         AG         BU         AG  
    1  C   1  S   0.062821   0.078169  -0.018824   0.005209   0.037055
    2  C   1  S  -0.184437  -0.233653   0.049391  -0.022254  -0.123201
    3  C   1  X  -0.013061  -0.063682  -0.193717  -0.172287  -0.058528
    4  C   1  Y   0.182305  -0.152826   0.026016   0.070095   0.045783
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.062821   0.078169  -0.018824  -0.005209   0.037055
    7  C   2  S  -0.184437  -0.233653   0.049391   0.022254  -0.123201
    8  C   2  X   0.013061   0.063682   0.193717  -0.172287   0.058528
    9  C   2  Y  -0.182305   0.152826  -0.026016   0.070095  -0.045783
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.036267  -0.103097   0.012915  -0.048360   0.011430
   12  C   3  S  -0.107424   0.307242  -0.047972   0.151761  -0.046190
   13  C   3  X  -0.196732  -0.030604   0.007557  -0.015714  -0.182479
   14  C   3  Y  -0.050015  -0.093836   0.197300   0.002783   0.093811
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.036267  -0.103097   0.012915   0.048360   0.011430
   17  C   4  S  -0.107424   0.307242  -0.047972  -0.151761  -0.046190
   18  C   4  X   0.196732   0.030604  -0.007557  -0.015714   0.182479
   19  C   4  Y   0.050015   0.093836  -0.197300   0.002783  -0.093811
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.103981   0.029015   0.027612   0.031237  -0.019780
   22  C   5  S   0.299313  -0.086441  -0.092591  -0.096732   0.057858
   23  C   5  X  -0.025020   0.181956   0.073145   0.098618   0.160787
   24  C   5  Y  -0.071794  -0.124967   0.195764  -0.025781   0.051608
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.103981   0.029015   0.027612  -0.031237  -0.019780
   27  C   6  S   0.299313  -0.086441  -0.092591   0.096732   0.057858
   28  C   6  X   0.025020  -0.181956  -0.073145   0.098618  -0.160787
   29  C   6  Y   0.071794   0.124967  -0.195764  -0.025781  -0.051608
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.046150   0.143581  -0.120689   0.047475  -0.111543
   32  H   8  S  -0.046150   0.143581  -0.120689  -0.047475  -0.111543
   33  H   9  S   0.160854  -0.041521  -0.169722  -0.077995  -0.090621
   34  H  10  S   0.160854  -0.041521  -0.169722   0.077995  -0.090621
   35  C  11  S   0.022666   0.003991   0.052234  -0.091079  -0.066465
   36  C  11  S  -0.068300  -0.015247  -0.158079   0.278781   0.208934
   37  C  11  X  -0.097674  -0.115222  -0.087870   0.093746  -0.135691
   38  C  11  Y  -0.063482   0.005745  -0.064836   0.111441   0.116545
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.022666   0.003991   0.052234   0.091079  -0.066465
   41  C  12  S  -0.068300  -0.015247  -0.158079  -0.278781   0.208934
   42  C  12  X   0.097674   0.115222   0.087870   0.093746   0.135691
   43  C  12  Y   0.063482  -0.005745   0.064836   0.111441  -0.116545
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.041960   0.014768  -0.083754   0.148588   0.172472
   46  H  14  S  -0.041960   0.014768  -0.083754  -0.148588   0.172472
   47  C  15  S  -0.055394  -0.061372  -0.066578   0.086591   0.037074
   48  C  15  S   0.154177   0.175370   0.199653  -0.262695  -0.127470
   49  C  15  X   0.000406  -0.023970  -0.058252   0.077442   0.049599
   50  C  15  Y  -0.010819   0.013283  -0.038006   0.098103   0.205416
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.055394  -0.061372  -0.066578  -0.086591   0.037074
   53  C  16  S   0.154177   0.175370   0.199653   0.262695  -0.127470
   54  C  16  X  -0.000406   0.023970   0.058252   0.077442  -0.049599
   55  C  16  Y   0.010819  -0.013283   0.038006   0.098103  -0.205416
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.059095   0.048005   0.085089  -0.149144  -0.183922
   58  H  18  S   0.059095   0.048005   0.085089   0.149144  -0.183922
   59  H  19  S   0.047912   0.070477   0.095559  -0.119940  -0.042600
   60  H  20  S   0.047912   0.070477   0.095559   0.119940  -0.042600

                     21         22         23         24         25
                   -0.8305    -0.8123    -0.7778    -0.7588    -0.7475
                     BU         BU         BU         BU         AG  
    1  C   1  S   0.025258   0.062631   0.016177  -0.003899  -0.012292
    2  C   1  S  -0.088689  -0.210133  -0.059246   0.009195   0.037297
    3  C   1  X  -0.125492   0.099536  -0.073052  -0.195340  -0.069982
    4  C   1  Y  -0.249251   0.026467   0.195078   0.070012  -0.049167
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.025258  -0.062631  -0.016177   0.003899  -0.012292
    7  C   2  S   0.088689   0.210133   0.059246  -0.009195   0.037297
    8  C   2  X  -0.125492   0.099536  -0.073052  -0.195340   0.069982
    9  C   2  Y  -0.249251   0.026467   0.195078   0.070012   0.049167
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.018605  -0.045427  -0.004998  -0.016122   0.019531
   12  C   3  S   0.064397   0.156562   0.023433   0.046907  -0.068663
   13  C   3  X   0.265918  -0.079659   0.054097  -0.164506   0.112223
   14  C   3  Y   0.044682  -0.179817  -0.288016   0.221684   0.048987
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.018605   0.045427   0.004998   0.016122   0.019531
   17  C   4  S  -0.064397  -0.156562  -0.023433  -0.046907  -0.068663
   18  C   4  X   0.265918  -0.079659   0.054097  -0.164506  -0.112223
   19  C   4  Y   0.044682  -0.179817  -0.288016   0.221684  -0.048987
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.025835   0.030114   0.041842   0.001478  -0.013569
   22  C   5  S  -0.083833  -0.106887  -0.138305  -0.005759   0.052077
   23  C   5  X  -0.171213   0.216308  -0.085440   0.178263  -0.145398
   24  C   5  Y   0.189041   0.217600  -0.225919  -0.023428  -0.053592
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.025835  -0.030114  -0.041842  -0.001478  -0.013569
   27  C   6  S   0.083833   0.106887   0.138305   0.005759   0.052077
   28  C   6  X  -0.171213   0.216308  -0.085440   0.178263   0.145398
   29  C   6  Y   0.189041   0.217600  -0.225919  -0.023428   0.053592
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.064129   0.165374   0.228139  -0.178013  -0.030346
   32  H   8  S  -0.064129  -0.165374  -0.228139   0.178013  -0.030346
   33  H   9  S  -0.074844  -0.310432   0.142193  -0.075816   0.144283
   34  H  10  S   0.074844   0.310432  -0.142193   0.075816   0.144283
   35  C  11  S  -0.009184   0.020418   0.002533   0.009560   0.022841
   36  C  11  S   0.027187  -0.061887  -0.005802  -0.027509  -0.064976
   37  C  11  X   0.071917   0.029877   0.125524   0.190559   0.003256
   38  C  11  Y  -0.150829  -0.016848  -0.055699  -0.076201   0.260065
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.009184  -0.020418  -0.002533  -0.009560   0.022841
   41  C  12  S  -0.027187   0.061887   0.005802   0.027509  -0.064976
   42  C  12  X   0.071917   0.029877   0.125524   0.190559  -0.003256
   43  C  12  Y  -0.150829  -0.016848  -0.055699  -0.076201  -0.260065
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.099318  -0.048157  -0.068763  -0.090895   0.157595
   46  H  14  S   0.099318   0.048157   0.068763   0.090895   0.157595
   47  C  15  S   0.017796  -0.022253  -0.001207  -0.007136  -0.004795
   48  C  15  S  -0.061106   0.074852   0.009644   0.032514   0.029624
   49  C  15  X   0.124444  -0.071352   0.049413   0.056014  -0.314680
   50  C  15  Y  -0.031168  -0.028774  -0.134567  -0.222857   0.032278
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.017796   0.022253   0.001207   0.007136  -0.004795
   53  C  16  S   0.061106  -0.074852  -0.009644  -0.032514   0.029624
   54  C  16  X   0.124444  -0.071352   0.049413   0.056014   0.314680
   55  C  16  Y  -0.031168  -0.028774  -0.134567  -0.222857  -0.032278
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.008856   0.028873   0.110676   0.180042  -0.040856
   58  H  18  S  -0.008856  -0.028873  -0.110676  -0.180042  -0.040856
   59  H  19  S  -0.103878   0.069152  -0.056587  -0.071735   0.238276
   60  H  20  S   0.103878  -0.069152   0.056587   0.071735   0.238276

                     26         27         28         29         30
                   -0.7074    -0.7049    -0.6903    -0.6684    -0.6319
                     BU         AU         AG         AG         BU  
    1  C   1  S  -0.013694   0.000000   0.013575   0.006439   0.018823
    2  C   1  S   0.051295   0.000000  -0.045148  -0.030193  -0.080193
    3  C   1  X   0.159038   0.000000   0.078323  -0.196216  -0.205737
    4  C   1  Y   0.082674   0.000000  -0.172516  -0.231905   0.069469
    5  C   1  Z   0.000000  -0.334131   0.000000   0.000000   0.000000
    6  C   2  S   0.013694   0.000000   0.013575   0.006439  -0.018823
    7  C   2  S  -0.051295   0.000000  -0.045148  -0.030193   0.080193
    8  C   2  X   0.159038   0.000000  -0.078323   0.196216  -0.205737
    9  C   2  Y   0.082674   0.000000   0.172516   0.231905   0.069469
   10  C   2  Z   0.000000  -0.334131   0.000000   0.000000   0.000000
   11  C   3  S   0.019088   0.000000   0.005502  -0.007211  -0.005075
   12  C   3  S  -0.069608   0.000000  -0.030740   0.020277   0.015540
   13  C   3  X  -0.143039   0.000000  -0.156652   0.191588  -0.035251
   14  C   3  Y  -0.053083   0.000000   0.189932   0.224988   0.040631
   15  C   3  Z   0.000000  -0.317758   0.000000   0.000000   0.000000
   16  C   4  S  -0.019088   0.000000   0.005502  -0.007211   0.005075
   17  C   4  S   0.069608   0.000000  -0.030740   0.020277  -0.015540
   18  C   4  X  -0.143039   0.000000   0.156652  -0.191588  -0.035251
   19  C   4  Y  -0.053083   0.000000  -0.189932  -0.224988   0.040631
   20  C   4  Z   0.000000  -0.317758   0.000000   0.000000   0.000000
   21  C   5  S  -0.008191   0.000000  -0.003328   0.011511   0.012269
   22  C   5  S   0.025431   0.000000   0.013447  -0.034533  -0.044277
   23  C   5  X   0.114096   0.000000   0.163516  -0.139336   0.013385
   24  C   5  Y  -0.037116   0.000000  -0.148465  -0.197922  -0.100789
   25  C   5  Z   0.000000  -0.308045   0.000000   0.000000   0.000000
   26  C   6  S   0.008191   0.000000  -0.003328   0.011511  -0.012269
   27  C   6  S  -0.025431   0.000000   0.013447  -0.034533   0.044277
   28  C   6  X   0.114096   0.000000  -0.163516   0.139336   0.013385
   29  C   6  Y  -0.037116   0.000000   0.148465   0.197922  -0.100789
   30  C   6  Z   0.000000  -0.308045   0.000000   0.000000   0.000000
   31  H   7  S  -0.026725   0.000000  -0.213186  -0.125134  -0.023386
   32  H   8  S   0.026725   0.000000  -0.213186  -0.125134   0.023386
   33  H   9  S  -0.021504   0.000000   0.045743   0.257392   0.024919
   34  H  10  S   0.021504   0.000000   0.045743   0.257392  -0.024919
   35  C  11  S  -0.010760   0.000000  -0.016784   0.002376   0.007117
   36  C  11  S   0.016158   0.000000   0.070896  -0.022876  -0.030846
   37  C  11  X  -0.200923   0.000000   0.154230  -0.179657   0.124859
   38  C  11  Y  -0.247661   0.000000   0.145260  -0.101033  -0.233021
   39  C  11  Z   0.000000  -0.119791   0.000000   0.000000   0.000000
   40  C  12  S   0.010760   0.000000  -0.016784   0.002376  -0.007117
   41  C  12  S  -0.016158   0.000000   0.070896  -0.022876   0.030846
   42  C  12  X  -0.200923   0.000000  -0.154230   0.179657   0.124859
   43  C  12  Y  -0.247661   0.000000  -0.145260   0.101033  -0.233021
   44  C  12  Z   0.000000  -0.119791   0.000000   0.000000   0.000000
   45  H  13  S  -0.143782   0.000000   0.113372  -0.061572  -0.259973
   46  H  14  S   0.143782   0.000000   0.113372  -0.061572   0.259973
   47  C  15  S  -0.007438   0.000000   0.007735  -0.006918  -0.007475
   48  C  15  S   0.002957   0.000000  -0.013402   0.010851   0.026157
   49  C  15  X   0.316493   0.000000   0.017371   0.170925  -0.159415
   50  C  15  Y   0.130213   0.000000  -0.262475   0.107700   0.244532
   51  C  15  Z   0.000000  -0.062255   0.000000   0.000000   0.000000
   52  C  16  S   0.007438   0.000000   0.007735  -0.006918   0.007475
   53  C  16  S  -0.002957   0.000000  -0.013402   0.010851  -0.026157
   54  C  16  X   0.316493   0.000000  -0.017371  -0.170925  -0.159415
   55  C  16  Y   0.130213   0.000000   0.262475  -0.107700   0.244532
   56  C  16  Z   0.000000  -0.062255   0.000000   0.000000   0.000000
   57  H  17  S  -0.065796   0.000000   0.217368  -0.048053  -0.251035
   58  H  18  S   0.065796   0.000000   0.217368  -0.048053   0.251035
   59  H  19  S  -0.204597   0.000000  -0.085493  -0.105555   0.220648
   60  H  20  S   0.204597   0.000000  -0.085493  -0.105555  -0.220648

                     31         32         33         34         35
                   -0.6201    -0.5889    -0.5187    -0.5083    -0.4380
                     AG         BG         BG         AU         BG  
    1  C   1  S  -0.019859   0.000000   0.000000   0.000000   0.000000
    2  C   1  S   0.089264   0.000000   0.000000   0.000000   0.000000
    3  C   1  X   0.216986   0.000000   0.000000   0.000000   0.000000
    4  C   1  Y  -0.145428   0.000000   0.000000   0.000000   0.000000
    5  C   1  Z   0.000000  -0.390802  -0.006122  -0.006927   0.351073
    6  C   2  S  -0.019859   0.000000   0.000000   0.000000   0.000000
    7  C   2  S   0.089264   0.000000   0.000000   0.000000   0.000000
    8  C   2  X  -0.216986   0.000000   0.000000   0.000000   0.000000
    9  C   2  Y   0.145428   0.000000   0.000000   0.000000   0.000000
   10  C   2  Z   0.000000   0.390802   0.006122  -0.006927  -0.351073
   11  C   3  S  -0.005918   0.000000   0.000000   0.000000   0.000000
   12  C   3  S   0.017911   0.000000   0.000000   0.000000   0.000000
   13  C   3  X  -0.128045   0.000000   0.000000   0.000000   0.000000
   14  C   3  Y   0.093082   0.000000   0.000000   0.000000   0.000000
   15  C   3  Z   0.000000  -0.176726   0.463525   0.145111   0.198679
   16  C   4  S  -0.005918   0.000000   0.000000   0.000000   0.000000
   17  C   4  S   0.017911   0.000000   0.000000   0.000000   0.000000
   18  C   4  X   0.128045   0.000000   0.000000   0.000000   0.000000
   19  C   4  Y  -0.093082   0.000000   0.000000   0.000000   0.000000
   20  C   4  Z   0.000000   0.176726  -0.463525   0.145111  -0.198679
   21  C   5  S   0.004569   0.000000   0.000000   0.000000   0.000000
   22  C   5  S  -0.015401   0.000000   0.000000   0.000000   0.000000
   23  C   5  X   0.139102   0.000000   0.000000   0.000000   0.000000
   24  C   5  Y  -0.156779   0.000000   0.000000   0.000000   0.000000
   25  C   5  Z   0.000000   0.144665   0.455304   0.140702  -0.226992
   26  C   6  S   0.004569   0.000000   0.000000   0.000000   0.000000
   27  C   6  S  -0.015401   0.000000   0.000000   0.000000   0.000000
   28  C   6  X  -0.139102   0.000000   0.000000   0.000000   0.000000
   29  C   6  Y   0.156779   0.000000   0.000000   0.000000   0.000000
   30  C   6  Z   0.000000  -0.144665  -0.455304   0.140702   0.226992
   31  H   7  S  -0.144179   0.000000   0.000000   0.000000   0.000000
   32  H   8  S  -0.144179   0.000000   0.000000   0.000000   0.000000
   33  H   9  S   0.007136   0.000000   0.000000   0.000000   0.000000
   34  H  10  S   0.007136   0.000000   0.000000   0.000000   0.000000
   35  C  11  S  -0.003511   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.011459   0.000000   0.000000   0.000000   0.000000
   37  C  11  X   0.177799   0.000000   0.000000   0.000000   0.000000
   38  C  11  Y  -0.199371   0.000000   0.000000   0.000000   0.000000
   39  C  11  Z   0.000000   0.330412   0.019782  -0.437154   0.304035
   40  C  12  S  -0.003511   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.011459   0.000000   0.000000   0.000000   0.000000
   42  C  12  X  -0.177799   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.199371   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000  -0.330412  -0.019782  -0.437154  -0.304035
   45  H  13  S  -0.234632   0.000000   0.000000   0.000000   0.000000
   46  H  14  S  -0.234632   0.000000   0.000000   0.000000   0.000000
   47  C  15  S  -0.004905   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.020528   0.000000   0.000000   0.000000   0.000000
   49  C  15  X  -0.149374   0.000000   0.000000   0.000000   0.000000
   50  C  15  Y   0.177203   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000   0.238176   0.019733  -0.415608   0.384422
   52  C  16  S  -0.004905   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.020528   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.149374   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.177203   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000  -0.238176  -0.019733  -0.415608  -0.384422
   57  H  17  S  -0.197704   0.000000   0.000000   0.000000   0.000000
   58  H  18  S  -0.197704   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.194444   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.194444   0.000000   0.000000   0.000000   0.000000

                     36         37         38         39         40
                   -0.0070     0.0376     0.1320     0.2098     0.3091
                     AU         AU         BG         AU         BG  
    1  C   1  S   0.000000   0.000000   0.000000   0.000000   0.000000
    2  C   1  S   0.000000   0.000000   0.000000   0.000000   0.000000
    3  C   1  X   0.000000   0.000000   0.000000   0.000000   0.000000
    4  C   1  Y   0.000000   0.000000   0.000000   0.000000   0.000000
    5  C   1  Z   0.538510  -0.008560   0.108073   0.401705   0.534776
    6  C   2  S   0.000000   0.000000   0.000000   0.000000   0.000000
    7  C   2  S   0.000000   0.000000   0.000000   0.000000   0.000000
    8  C   2  X   0.000000   0.000000   0.000000   0.000000   0.000000
    9  C   2  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   10  C   2  Z   0.538510  -0.008560  -0.108073   0.401705  -0.534776
   11  C   3  S   0.000000   0.000000   0.000000   0.000000   0.000000
   12  C   3  S   0.000000   0.000000   0.000000   0.000000   0.000000
   13  C   3  X   0.000000   0.000000   0.000000   0.000000   0.000000
   14  C   3  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   15  C   3  Z  -0.286843   0.570289  -0.259979  -0.128372  -0.451575
   16  C   4  S   0.000000   0.000000   0.000000   0.000000   0.000000
   17  C   4  S   0.000000   0.000000   0.000000   0.000000   0.000000
   18  C   4  X   0.000000   0.000000   0.000000   0.000000   0.000000
   19  C   4  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   20  C   4  Z  -0.286843   0.570289   0.259979  -0.128372   0.451575
   21  C   5  S   0.000000   0.000000   0.000000   0.000000   0.000000
   22  C   5  S   0.000000   0.000000   0.000000   0.000000   0.000000
   23  C   5  X   0.000000   0.000000   0.000000   0.000000   0.000000
   24  C   5  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   25  C   5  Z  -0.280427  -0.573729   0.259105  -0.154114   0.458480
   26  C   6  S   0.000000   0.000000   0.000000   0.000000   0.000000
   27  C   6  S   0.000000   0.000000   0.000000   0.000000   0.000000
   28  C   6  X   0.000000   0.000000   0.000000   0.000000   0.000000
   29  C   6  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   30  C   6  Z  -0.280427  -0.573729  -0.259105  -0.154114  -0.458480
   31  H   7  S   0.000000   0.000000   0.000000   0.000000   0.000000
   32  H   8  S   0.000000   0.000000   0.000000   0.000000   0.000000
   33  H   9  S   0.000000   0.000000   0.000000   0.000000   0.000000
   34  H  10  S   0.000000   0.000000   0.000000   0.000000   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   37  C  11  X   0.000000   0.000000   0.000000   0.000000   0.000000
   38  C  11  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  11  Z   0.157542   0.012193  -0.490544  -0.566141   0.329333
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   42  C  12  X   0.000000   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.157542   0.012193   0.490544  -0.566141  -0.329333
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.000000
   46  H  14  S   0.000000   0.000000   0.000000   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  15  X   0.000000   0.000000   0.000000   0.000000   0.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z  -0.368645  -0.008527   0.532370   0.469814  -0.212106
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.000000   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z  -0.368645  -0.008527  -0.532370   0.469814   0.212106
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     41         42         43         44         45
                    0.3528     0.3765     0.4051     0.4450     0.4708
                     AG         BU         BU         AG         BU  
    1  C   1  S   0.059923  -0.031256   0.045381  -0.072721   0.101668
    2  C   1  S  -0.365010   0.188201  -0.265828   0.456896  -0.629422
    3  C   1  X  -0.274029   0.055529  -0.507276  -0.026823   0.051253
    4  C   1  Y   0.083680  -0.349952  -0.038620  -0.128676  -0.150178
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.059923   0.031256  -0.045381  -0.072721  -0.101668
    7  C   2  S  -0.365010  -0.188201   0.265828   0.456896   0.629422
    8  C   2  X   0.274029   0.055529  -0.507276   0.026823   0.051253
    9  C   2  Y  -0.083680  -0.349952  -0.038620   0.128676  -0.150178
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.035743   0.006315  -0.009374   0.075346  -0.101786
   12  C   3  S  -0.227744  -0.034364   0.061808  -0.487392   0.638820
   13  C   3  X  -0.083899  -0.016136  -0.307870  -0.177133   0.105997
   14  C   3  Y   0.293238  -0.432148  -0.039579  -0.099422  -0.195364
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.035743  -0.006315   0.009374   0.075346   0.101786
   17  C   4  S  -0.227744   0.034364  -0.061808  -0.487392  -0.638820
   18  C   4  X   0.083899  -0.016136  -0.307870   0.177133   0.105997
   19  C   4  Y  -0.293238  -0.432148  -0.039579   0.099422  -0.195364
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.054941  -0.027008  -0.005144   0.032010   0.110591
   22  C   5  S  -0.345643   0.167730   0.033220  -0.207940  -0.696902
   23  C   5  X   0.168632  -0.061579  -0.380777   0.273048   0.180180
   24  C   5  Y   0.250912  -0.396623  -0.192828   0.102249  -0.071723
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.054941   0.027008   0.005144   0.032010  -0.110591
   27  C   6  S  -0.345643  -0.167730  -0.033220  -0.207940   0.696902
   28  C   6  X  -0.168632  -0.061579  -0.380777  -0.273048   0.180180
   29  C   6  Y  -0.250912  -0.396623  -0.192828  -0.102249  -0.071723
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.462627  -0.398243   0.047763   0.251154  -0.564683
   32  H   8  S   0.462627   0.398243  -0.047763   0.251154   0.564683
   33  H   9  S   0.505737  -0.437038  -0.418708   0.304135   0.381507
   34  H  10  S   0.505737   0.437038   0.418708   0.304135  -0.381507
   35  C  11  S  -0.056253   0.003403   0.081594  -0.022091   0.032978
   36  C  11  S   0.327107  -0.016336  -0.485061   0.138612  -0.203568
   37  C  11  X   0.344020   0.153681  -0.406887  -0.177528  -0.159655
   38  C  11  Y  -0.180179  -0.259459   0.130371   0.323635  -0.046159
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.056253  -0.003403  -0.081594  -0.022091  -0.032978
   41  C  12  S   0.327107   0.016336   0.485061   0.138612   0.203568
   42  C  12  X  -0.344020   0.153681  -0.406887   0.177528  -0.159655
   43  C  12  Y   0.180179  -0.259459   0.130371  -0.323635  -0.046159
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.055304   0.328436   0.044620  -0.466411   0.086501
   46  H  14  S   0.055304  -0.328436  -0.044620  -0.466411  -0.086501
   47  C  15  S   0.029542   0.000157  -0.027429   0.003611   0.030132
   48  C  15  S  -0.167700  -0.004932   0.154781  -0.018121  -0.199132
   49  C  15  X   0.070243   0.079174  -0.102335  -0.220320  -0.029108
   50  C  15  Y  -0.097683  -0.242674   0.153397   0.326217   0.193552
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.029542  -0.000157   0.027429   0.003611  -0.030132
   53  C  16  S  -0.167700   0.004932  -0.154781  -0.018121   0.199132
   54  C  16  X  -0.070243   0.079174  -0.102335   0.220320  -0.029108
   55  C  16  Y   0.097683  -0.242674   0.153397  -0.326217   0.193552
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.094274  -0.246812   0.140752   0.376339   0.266596
   58  H  18  S  -0.094274   0.246812  -0.140752   0.376339  -0.266596
   59  H  19  S   0.248229   0.178149  -0.279930  -0.317145   0.010600
   60  H  20  S   0.248229  -0.178149   0.279930  -0.317145  -0.010600

                     46         47         48         49         50
                    0.4728     0.5004     0.5114     0.5460     0.5669
                     AG         BU         AG         BU         AG  
    1  C   1  S   0.064621   0.007699  -0.118240   0.042699  -0.019558
    2  C   1  S  -0.406598  -0.033303   0.760160  -0.269342   0.129182
    3  C   1  X  -0.149279  -0.159180  -0.147868   0.051525  -0.017069
    4  C   1  Y  -0.368343  -0.025402  -0.063092   0.173033  -0.239553
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.064621  -0.007699  -0.118240  -0.042699  -0.019558
    7  C   2  S  -0.406598   0.033303   0.760160   0.269342   0.129182
    8  C   2  X   0.149279  -0.159180   0.147868   0.051525   0.017069
    9  C   2  Y   0.368343  -0.025402   0.063092   0.173033   0.239553
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.086114   0.017719   0.098517  -0.043608   0.069498
   12  C   3  S  -0.556631  -0.122302  -0.647700   0.286330  -0.466252
   13  C   3  X   0.253452  -0.320805  -0.194239   0.118814   0.129177
   14  C   3  Y  -0.002356   0.184319  -0.049334   0.115190  -0.087134
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.086114  -0.017719   0.098517   0.043608   0.069498
   17  C   4  S  -0.556631   0.122302  -0.647700  -0.286330  -0.466252
   18  C   4  X  -0.253452  -0.320805   0.194239   0.118814  -0.129177
   19  C   4  Y   0.002356   0.184319   0.049334   0.115190   0.087134
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.136242   0.048634   0.019363   0.025774  -0.068370
   22  C   5  S   0.877990  -0.325335  -0.129266  -0.161382   0.459548
   23  C   5  X   0.039691  -0.023254   0.211716   0.006504   0.154896
   24  C   5  Y   0.076834   0.195086  -0.346036   0.079536  -0.072968
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.136242  -0.048634   0.019363  -0.025774  -0.068370
   27  C   6  S   0.877990   0.325335  -0.129266   0.161382   0.459548
   28  C   6  X  -0.039691  -0.023254  -0.211716   0.006504  -0.154896
   29  C   6  Y  -0.076834   0.195086   0.346036   0.079536   0.072968
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.215220   0.356933   0.309627  -0.062531   0.104745
   32  H   8  S   0.215220  -0.356933   0.309627   0.062531   0.104745
   33  H   9  S  -0.320405   0.256656  -0.041318   0.204908  -0.226826
   34  H  10  S  -0.320405  -0.256656  -0.041318  -0.204908  -0.226826
   35  C  11  S  -0.041295   0.080314   0.087938   0.066632   0.014480
   36  C  11  S   0.253801  -0.515995  -0.547200  -0.411106  -0.122142
   37  C  11  X   0.214468  -0.047110  -0.045932   0.100180  -0.093111
   38  C  11  Y   0.165832  -0.338773  -0.156482   0.006155  -0.107434
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.041295  -0.080314   0.087938  -0.066632   0.014480
   41  C  12  S   0.253801   0.515995  -0.547200   0.411106  -0.122142
   42  C  12  X  -0.214468  -0.047110   0.045932   0.100180   0.093111
   43  C  12  Y  -0.165832  -0.338773   0.156482   0.006155   0.107434
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.276120   0.586739   0.420145   0.237373   0.097693
   46  H  14  S  -0.276120  -0.586739   0.420145  -0.237373   0.097693
   47  C  15  S  -0.059082   0.033270  -0.064332  -0.138341   0.107726
   48  C  15  S   0.388418  -0.226436   0.400741   0.899675  -0.710314
   49  C  15  X  -0.016610   0.322006   0.093145  -0.064628   0.377656
   50  C  15  Y  -0.123996  -0.071674  -0.147485  -0.246281   0.195541
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.059082  -0.033270  -0.064332   0.138341   0.107726
   53  C  16  S   0.388418   0.226436   0.400741  -0.899675  -0.710314
   54  C  16  X   0.016610   0.322006  -0.093145  -0.064628  -0.377656
   55  C  16  Y   0.123996  -0.071674   0.147485  -0.246281  -0.195541
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.281934  -0.052972  -0.351070  -0.676632   0.480889
   58  H  18  S  -0.281934   0.052972  -0.351070   0.676632   0.480889
   59  H  19  S  -0.172002   0.431836  -0.086569  -0.434188   0.616772
   60  H  20  S  -0.172002  -0.431836  -0.086569   0.434188   0.616772

                     51         52         53         54         55
                    0.6005     0.6295     0.6483     0.6785     0.7561
                     AG         BU         AG         BU         BU  
    1  C   1  S  -0.045890   0.007236  -0.001793  -0.077437   0.070109
    2  C   1  S   0.338086  -0.061251   0.022897   0.554175  -0.500256
    3  C   1  X  -0.665457  -0.104178  -0.109460   0.035355   0.016664
    4  C   1  Y   0.100138  -0.605570   0.195586  -0.251236  -0.237160
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.045890  -0.007236  -0.001793   0.077437  -0.070109
    7  C   2  S   0.338086   0.061251   0.022897  -0.554175   0.500256
    8  C   2  X   0.665457  -0.104178   0.109460   0.035355   0.016664
    9  C   2  Y  -0.100138  -0.605570  -0.195586  -0.251236  -0.237160
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.001643   0.101028  -0.002803  -0.031394  -0.007412
   12  C   3  S  -0.017739  -0.715348   0.030992   0.224748   0.042142
   13  C   3  X  -0.112485  -0.078030  -0.285368  -0.718867  -0.064762
   14  C   3  Y  -0.531580   0.028417   0.512383  -0.279419   0.220419
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.001643  -0.101028  -0.002803   0.031394   0.007412
   17  C   4  S  -0.017739   0.715348   0.030992  -0.224748  -0.042142
   18  C   4  X   0.112485  -0.078030   0.285368  -0.718867  -0.064762
   19  C   4  Y   0.531580   0.028417  -0.512383  -0.279419   0.220419
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.040239   0.034095   0.009830   0.077003   0.047136
   22  C   5  S  -0.275603  -0.249956  -0.081362  -0.557130  -0.336891
   23  C   5  X  -0.034005   0.529896  -0.450273  -0.397919   0.044904
   24  C   5  Y  -0.265324  -0.237521  -0.524976   0.379497  -0.308760
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.040239  -0.034095   0.009830  -0.077003  -0.047136
   27  C   6  S  -0.275603   0.249956  -0.081362   0.557130   0.336891
   28  C   6  X   0.034005   0.529896   0.450273  -0.397919   0.044904
   29  C   6  Y   0.265324  -0.237521   0.524976   0.379497  -0.308760
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.362439   0.333292   0.474506  -0.110333   0.116508
   32  H   8  S  -0.362439  -0.333292   0.474506   0.110333  -0.116508
   33  H   9  S  -0.052970   0.204238  -0.520683   0.264424   0.002288
   34  H  10  S  -0.052970  -0.204238  -0.520683  -0.264424  -0.002288
   35  C  11  S  -0.084631  -0.017900  -0.054226  -0.060572  -0.037297
   36  C  11  S   0.557463   0.146449   0.373472   0.418918   0.280529
   37  C  11  X   0.102989  -0.071280  -0.086250   0.081632  -0.414114
   38  C  11  Y   0.121128  -0.153432  -0.021195   0.048171   0.387290
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.084631   0.017900  -0.054226   0.060572   0.037297
   41  C  12  S   0.557463  -0.146449   0.373472  -0.418918  -0.280529
   42  C  12  X  -0.102989  -0.071280   0.086250   0.081632  -0.414114
   43  C  12  Y  -0.121128  -0.153432   0.021195   0.048171   0.387290
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.309186   0.085992  -0.176876  -0.218403  -0.451848
   46  H  14  S  -0.309186  -0.085992  -0.176876   0.218403   0.451848
   47  C  15  S   0.025589  -0.008208   0.039253  -0.005306   0.017223
   48  C  15  S  -0.159737   0.040779  -0.269982   0.042843  -0.122480
   49  C  15  X   0.091861  -0.425771  -0.197623  -0.177361   0.294440
   50  C  15  Y  -0.247106  -0.012564  -0.021987  -0.130080  -0.541021
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.025589   0.008208   0.039253   0.005306  -0.017223
   53  C  16  S  -0.159737  -0.040779  -0.269982  -0.042843   0.122480
   54  C  16  X  -0.091861  -0.425771   0.197623  -0.177361   0.294440
   55  C  16  Y   0.247106  -0.012564   0.021987  -0.130080  -0.541021
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.140980   0.020854   0.173365  -0.133993  -0.394106
   58  H  18  S  -0.140980  -0.020854   0.173365   0.133993   0.394106
   59  H  19  S   0.231464  -0.372885  -0.035785  -0.118565   0.394846
   60  H  20  S   0.231464   0.372885  -0.035785   0.118565  -0.394846

                     56         57         58         59         60
                    0.7609     0.8167     0.8649     0.9213     0.9226
                     AG         AG         BU         AG         BU  
    1  C   1  S   0.015821  -0.018612  -0.029269  -0.005486   0.037880
    2  C   1  S  -0.097891   0.123117   0.222797   0.036539  -0.304362
    3  C   1  X  -0.251399   0.344188  -0.277801  -0.000619   0.621681
    4  C   1  Y   0.240816   0.292983  -0.324877  -0.644857  -0.237316
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.015821  -0.018612   0.029269  -0.005486  -0.037880
    7  C   2  S  -0.097891   0.123117  -0.222797   0.036539   0.304362
    8  C   2  X   0.251399  -0.344188  -0.277801   0.000619   0.621681
    9  C   2  Y  -0.240816  -0.292983  -0.324877   0.644857  -0.237316
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.020503   0.012531   0.049185   0.010148  -0.040015
   12  C   3  S  -0.155355  -0.094669  -0.377631  -0.077320   0.306667
   13  C   3  X   0.454579   0.416330  -0.025745  -0.433733  -0.248095
   14  C   3  Y  -0.115190   0.189397  -0.313795  -0.212529   0.513312
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.020503   0.012531  -0.049185   0.010148   0.040015
   17  C   4  S  -0.155355  -0.094669   0.377631  -0.077320  -0.306667
   18  C   4  X  -0.454579  -0.416330  -0.025745   0.433733  -0.248095
   19  C   4  Y   0.115190  -0.189397  -0.313795   0.212529   0.513312
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.027008  -0.007191  -0.002109  -0.011165   0.056603
   22  C   5  S   0.195589   0.058787   0.009169   0.083843  -0.437852
   23  C   5  X   0.358737   0.437626   0.270347  -0.326266  -0.326327
   24  C   5  Y  -0.234657  -0.117466   0.094520   0.402756  -0.495711
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.027008  -0.007191   0.002109  -0.011165  -0.056603
   27  C   6  S   0.195589   0.058787  -0.009169   0.083843   0.437852
   28  C   6  X  -0.358737  -0.437626   0.270347   0.326266  -0.326327
   29  C   6  Y   0.234657   0.117466   0.094520  -0.402756  -0.495711
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.148919   0.074509  -0.061755  -0.001474   0.271767
   32  H   8  S  -0.148919   0.074509   0.061755  -0.001474  -0.271767
   33  H   9  S  -0.058756   0.128429   0.142198   0.054838  -0.247783
   34  H  10  S  -0.058756   0.128429  -0.142198   0.054838   0.247783
   35  C  11  S  -0.037838  -0.046999   0.070292  -0.041362   0.006657
   36  C  11  S   0.282465   0.380215  -0.560570   0.349670  -0.081768
   37  C  11  X   0.107795  -0.617944   0.407495  -0.447982   0.497019
   38  C  11  Y  -0.544316   0.050887   0.617979  -0.503251   0.091181
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.037838  -0.046999  -0.070292  -0.041362  -0.006657
   41  C  12  S   0.282465   0.380215   0.560570   0.349670   0.081768
   42  C  12  X  -0.107795   0.617944   0.407495   0.447982   0.497019
   43  C  12  Y   0.544316  -0.050887   0.617979   0.503251   0.091181
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.313834  -0.276106  -0.166200   0.150668   0.048792
   46  H  14  S   0.313834  -0.276106   0.166200   0.150668  -0.048792
   47  C  15  S   0.031182   0.042121  -0.070524   0.054520  -0.026877
   48  C  15  S  -0.242761  -0.331144   0.565380  -0.451963   0.229286
   49  C  15  X  -0.581329  -0.079577   0.578344  -0.417580   0.108038
   50  C  15  Y   0.153533  -0.593232   0.380099  -0.375400   0.360425
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.031182   0.042121   0.070524   0.054520   0.026877
   53  C  16  S  -0.242761  -0.331144  -0.565380  -0.451963  -0.229286
   54  C  16  X   0.581329   0.079577   0.578344   0.417580   0.108038
   55  C  16  Y  -0.153533   0.593232   0.380099   0.375400   0.360425
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.294507  -0.302066  -0.010995  -0.063513   0.173201
   58  H  18  S   0.294507  -0.302066   0.010995  -0.063513  -0.173201
   59  H  19  S  -0.373136   0.195116   0.118055  -0.049428  -0.076130
   60  H  20  S  -0.373136   0.195116  -0.118055  -0.049428   0.076130

  ----- BETA SET ----- 

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

                      1          2          3          4          5
                  -11.2955   -11.2954   -11.2855   -11.2855   -11.2802
                     BU         AG         BU         AG         BU  
    1  C   1  S  -0.701570   0.701624   0.002815   0.001492   0.008404
    2  C   1  S  -0.025371   0.025274   0.005232  -0.004998   0.005703
    3  C   1  X   0.001155  -0.000903  -0.002160   0.002237  -0.001340
    4  C   1  Y   0.000071  -0.000120  -0.002537   0.002437   0.002721
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.701570   0.701624  -0.002815   0.001492  -0.008404
    7  C   2  S   0.025371   0.025274  -0.005232  -0.004998  -0.005703
    8  C   2  X   0.001155   0.000903  -0.002160  -0.002237  -0.001340
    9  C   2  Y   0.000071   0.000120  -0.002537  -0.002437   0.002721
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.003690  -0.001028  -0.701177   0.701479  -0.025153
   12  C   3  S   0.005204  -0.005129  -0.025408   0.025267  -0.006350
   13  C   3  X   0.002115  -0.002140   0.000264  -0.000207   0.003084
   14  C   3  Y   0.002576  -0.002645  -0.001130   0.000774  -0.000612
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.003690  -0.001028   0.701177   0.701479   0.025153
   17  C   4  S  -0.005204  -0.005129   0.025408   0.025267   0.006350
   18  C   4  X   0.002115   0.002140   0.000264   0.000207   0.003084
   19  C   4  Y   0.002576   0.002645  -0.001130  -0.000774  -0.000612
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.008820   0.007843  -0.025694   0.017798   0.701046
   22  C   5  S  -0.004851  -0.004520   0.004387  -0.004321   0.026085
   23  C   5  X   0.001043   0.001153   0.003103  -0.003207   0.000855
   24  C   5  Y  -0.002940  -0.002909  -0.000379   0.000388   0.000730
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.008820   0.007843   0.025694   0.017798  -0.701046
   27  C   6  S   0.004851  -0.004520  -0.004387  -0.004321  -0.026085
   28  C   6  X   0.001043  -0.001153   0.003103   0.003207   0.000855
   29  C   6  Y  -0.002940   0.002909  -0.000379  -0.000388   0.000730
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.000101   0.000016   0.004622  -0.004727   0.000318
   32  H   8  S   0.000101   0.000016  -0.004622  -0.004727  -0.000318
   33  H   9  S   0.000078  -0.000038   0.000003  -0.000105  -0.004887
   34  H  10  S  -0.000078  -0.000038  -0.000003  -0.000105   0.004887
   35  C  11  S  -0.001043  -0.001050  -0.000060  -0.000187  -0.000110
   36  C  11  S  -0.004128  -0.004186   0.000220   0.000101   0.000248
   37  C  11  X  -0.002823  -0.002861   0.000061  -0.000019   0.000132
   38  C  11  Y   0.000619   0.000627  -0.000072  -0.000014   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.001043  -0.001050   0.000060  -0.000187   0.000110
   41  C  12  S   0.004128  -0.004186  -0.000220   0.000101  -0.000248
   42  C  12  X  -0.002823   0.002861   0.000061   0.000019   0.000132
   43  C  12  Y   0.000619  -0.000627  -0.000072   0.000014   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000029   0.000035  -0.000057  -0.000067  -0.000041
   46  H  14  S  -0.000029   0.000035   0.000057  -0.000067   0.000041
   47  C  15  S  -0.000055  -0.000052  -0.000048  -0.000080  -0.000178
   48  C  15  S   0.000163   0.000161  -0.000065  -0.000059  -0.000060
   49  C  15  X   0.000093   0.000093  -0.000046  -0.000061  -0.000068
   50  C  15  Y  -0.000056  -0.000058  -0.000012  -0.000003   0.000045
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000055  -0.000052   0.000048  -0.000080   0.000178
   53  C  16  S  -0.000163   0.000161   0.000065  -0.000059   0.000060
   54  C  16  X   0.000093  -0.000093  -0.000046   0.000061  -0.000068
   55  C  16  Y  -0.000056   0.000058  -0.000012   0.000003   0.000045
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.000108  -0.000103   0.000010  -0.000010   0.000107
   58  H  18  S   0.000108  -0.000103  -0.000010  -0.000010  -0.000107
   59  H  19  S  -0.000024  -0.000022   0.000002  -0.000008  -0.000019
   60  H  20  S   0.000024  -0.000022  -0.000002  -0.000008   0.000019

                      6          7          8          9         10
                  -11.2802   -11.2211   -11.2211   -11.2080   -11.2080
                     AG         BU         AG         BU         AG  
    1  C   1  S  -0.007310   0.001740  -0.001753   0.000003  -0.000006
    2  C   1  S  -0.004952  -0.004261   0.004248  -0.000336   0.000337
    3  C   1  X   0.001148  -0.003067   0.003055  -0.000164   0.000164
    4  C   1  Y  -0.002992   0.000411  -0.000401   0.000068  -0.000066
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.007310  -0.001740  -0.001753  -0.000003  -0.000006
    7  C   2  S  -0.004952   0.004261   0.004248   0.000336   0.000337
    8  C   2  X  -0.001148  -0.003067  -0.003055  -0.000164  -0.000164
    9  C   2  Y   0.002992   0.000411   0.000401   0.000068   0.000066
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.017201   0.000084  -0.000215  -0.000059   0.000082
   12  C   3  S  -0.005597   0.000139  -0.000055   0.000029  -0.000088
   13  C   3  X   0.003316  -0.000003  -0.000057   0.000065  -0.000025
   14  C   3  Y  -0.000581   0.000021   0.000038   0.000014  -0.000026
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.017201  -0.000084  -0.000215   0.000059   0.000082
   17  C   4  S  -0.005597  -0.000139  -0.000055  -0.000029  -0.000088
   18  C   4  X  -0.003316  -0.000003   0.000057   0.000065   0.000025
   19  C   4  Y   0.000581   0.000021  -0.000038   0.000014   0.000026
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.701356  -0.000133  -0.000302   0.000194   0.000181
   22  C   5  S   0.025856  -0.000214  -0.000141  -0.000028  -0.000032
   23  C   5  X   0.000610   0.000015   0.000086   0.000098   0.000098
   24  C   5  Y   0.000431  -0.000020   0.000036  -0.000006   0.000003
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.701356   0.000133  -0.000302  -0.000194   0.000181
   27  C   6  S   0.025856   0.000214  -0.000141   0.000028  -0.000032
   28  C   6  X  -0.000610   0.000015  -0.000086   0.000098  -0.000098
   29  C   6  Y  -0.000431  -0.000020  -0.000036  -0.000006  -0.000003
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.000116  -0.000031   0.000043  -0.000001   0.000002
   32  H   8  S   0.000116   0.000031   0.000043   0.000001   0.000002
   33  H   9  S  -0.004969   0.000122   0.000131   0.000049   0.000048
   34  H  10  S  -0.004969  -0.000122   0.000131  -0.000049   0.000048
   35  C  11  S  -0.000254  -0.701177  -0.701178  -0.024573  -0.024589
   36  C  11  S   0.000134  -0.025432  -0.025423  -0.006650  -0.006650
   37  C  11  X   0.000030   0.000517   0.000528   0.002447   0.002448
   38  C  11  Y  -0.000025   0.000713   0.000712   0.002230   0.002229
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.000254   0.701177  -0.701178   0.024573  -0.024589
   41  C  12  S   0.000134   0.025432  -0.025423   0.006650  -0.006650
   42  C  12  X  -0.000030   0.000517  -0.000528   0.002447  -0.002448
   43  C  12  Y   0.000025   0.000713  -0.000712   0.002230  -0.002229
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000054   0.004809   0.004809   0.000241   0.000241
   46  H  14  S  -0.000054  -0.004809   0.004809  -0.000241   0.000241
   47  C  15  S  -0.000167  -0.024945  -0.024960   0.701228   0.701227
   48  C  15  S  -0.000069   0.004801   0.004801   0.025707   0.025706
   49  C  15  X  -0.000066   0.002419   0.002418   0.001070   0.001069
   50  C  15  Y   0.000038   0.002104   0.002104   0.000945   0.000945
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.000167   0.024945  -0.024960  -0.701228   0.701227
   53  C  16  S  -0.000069  -0.004801   0.004801  -0.025707   0.025706
   54  C  16  X   0.000066   0.002419  -0.002418   0.001070  -0.001069
   55  C  16  Y  -0.000038   0.002104  -0.002104   0.000945  -0.000945
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000109   0.000088   0.000088  -0.004767  -0.004767
   58  H  18  S   0.000109  -0.000088   0.000088   0.004767  -0.004767
   59  H  19  S  -0.000019   0.000069   0.000070  -0.004762  -0.004762
   60  H  20  S  -0.000019  -0.000069   0.000070   0.004762  -0.004762

                     11         12         13         14         15
                   -1.3298    -1.2284    -1.1790    -1.1685    -1.1132
                     AG         BU         BU         AG         BU  
    1  C   1  S  -0.106093   0.118862  -0.004538   0.019299  -0.083381
    2  C   1  S   0.269210  -0.318869   0.010753  -0.056744   0.232464
    3  C   1  X  -0.054924  -0.013594  -0.009004  -0.097854  -0.082625
    4  C   1  Y   0.010712   0.002435  -0.124386   0.020457   0.022828
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.106093  -0.118862   0.004538   0.019299   0.083381
    7  C   2  S   0.269210   0.318869  -0.010753  -0.056744  -0.232464
    8  C   2  X   0.054924  -0.013594  -0.009004   0.097854  -0.082625
    9  C   2  Y  -0.010712   0.002435  -0.124386  -0.020457   0.022828
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.099581   0.049237  -0.127239  -0.036442  -0.048074
   12  C   3  S   0.249789  -0.128663   0.345076   0.097406   0.133745
   13  C   3  X  -0.023772  -0.063487  -0.068773  -0.044527   0.067753
   14  C   3  Y   0.061418  -0.033806   0.009889   0.014449   0.031926
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.099581  -0.049237   0.127239  -0.036442   0.048074
   17  C   4  S   0.249789   0.128663  -0.345076   0.097406  -0.133745
   18  C   4  X   0.023772  -0.063487  -0.068773   0.044527   0.067753
   19  C   4  Y  -0.061418  -0.033806   0.009889  -0.014449   0.031926
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.102750  -0.052693  -0.128177  -0.035224   0.059017
   22  C   5  S   0.259526   0.142339   0.349424   0.092230  -0.166179
   23  C   5  X   0.032604  -0.061963   0.064699   0.049984   0.054782
   24  C   5  Y   0.047507   0.059466  -0.031943  -0.005606  -0.061056
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.102750   0.052693   0.128177  -0.035224  -0.059017
   27  C   6  S   0.259526  -0.142339  -0.349424   0.092230   0.166179
   28  C   6  X  -0.032604  -0.061963   0.064699  -0.049984   0.054782
   29  C   6  Y  -0.047507   0.059466  -0.031943   0.005606  -0.061056
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.039858  -0.032371   0.084495   0.016193   0.038246
   32  H   8  S   0.039858   0.032371  -0.084495   0.016193  -0.038246
   33  H   9  S   0.040731   0.032899   0.085248   0.013341  -0.038163
   34  H  10  S   0.040731  -0.032899  -0.085248   0.013341   0.038163
   35  C  11  S  -0.035603  -0.100062   0.002990   0.125666  -0.078371
   36  C  11  S   0.089437   0.258187  -0.007963  -0.330482   0.209539
   37  C  11  X   0.026064   0.019431  -0.011143   0.047732  -0.113541
   38  C  11  Y  -0.010594  -0.035606  -0.014669   0.056631  -0.053569
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.035603   0.100062  -0.002990   0.125666   0.078371
   41  C  12  S   0.089437  -0.258187   0.007963  -0.330482  -0.209539
   42  C  12  X  -0.026064   0.019431  -0.011143  -0.047732  -0.113541
   43  C  12  Y   0.010594  -0.035606  -0.014669  -0.056631  -0.053569
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.015115   0.052182  -0.007901  -0.073950   0.050876
   46  H  14  S   0.015115  -0.052182   0.007901  -0.073950  -0.050876
   47  C  15  S  -0.015254  -0.064284  -0.006105   0.114044  -0.114900
   48  C  15  S   0.038163   0.164009   0.015407  -0.296362   0.305120
   49  C  15  X   0.014810   0.048632   0.004494  -0.066269   0.042765
   50  C  15  Y   0.008638   0.032691  -0.001840  -0.052438   0.044480
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.015254   0.064284   0.006105   0.114044   0.114900
   53  C  16  S   0.038163  -0.164009  -0.015407  -0.296362  -0.305120
   54  C  16  X  -0.014810   0.048632   0.004494   0.066269   0.042765
   55  C  16  Y  -0.008638   0.032691  -0.001840   0.052438   0.044480
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.007440   0.035630   0.006243  -0.068490   0.075833
   58  H  18  S   0.007440  -0.035630  -0.006243  -0.068490  -0.075833
   59  H  19  S   0.004990   0.029089   0.002518  -0.063296   0.077918
   60  H  20  S   0.004990  -0.029089  -0.002518  -0.063296  -0.077918

                     16         17         18         19         20
                   -0.9970    -0.9751    -0.9080    -0.8958    -0.8221
                     AG         AG         BU         AG         AG  
    1  C   1  S  -0.061373  -0.077928  -0.002908  -0.027577  -0.039838
    2  C   1  S   0.184440   0.233795   0.003129   0.077806   0.134232
    3  C   1  X   0.061821   0.034279  -0.148959  -0.173583   0.097095
    4  C   1  Y  -0.170747   0.145573   0.099485  -0.017285  -0.022380
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.061373  -0.077928   0.002908  -0.027577  -0.039838
    7  C   2  S   0.184440   0.233795  -0.003129   0.077806   0.134232
    8  C   2  X  -0.061821  -0.034279  -0.148959   0.173583  -0.097095
    9  C   2  Y   0.170747  -0.145573   0.099485   0.017285   0.022380
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.037102   0.106418  -0.043239  -0.007530  -0.010225
   12  C   3  S   0.110348  -0.318770   0.135650   0.017619   0.041688
   13  C   3  X   0.166235   0.024255  -0.029783   0.032059   0.156233
   14  C   3  Y   0.001750   0.106203   0.001516   0.179146  -0.133073
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.037102   0.106418   0.043239  -0.007530  -0.010225
   17  C   4  S   0.110348  -0.318770  -0.135650   0.017619   0.041688
   18  C   4  X  -0.166235  -0.024255  -0.029783  -0.032059  -0.156233
   19  C   4  Y  -0.001750  -0.106203   0.001516  -0.179146   0.133073
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.093873  -0.025270   0.023667   0.054789   0.017831
   22  C   5  S  -0.277137   0.076734  -0.073353  -0.186338  -0.048980
   23  C   5  X   0.023871  -0.183290   0.089968   0.100785  -0.144218
   24  C   5  Y   0.057094   0.150025  -0.068005   0.209710  -0.028136
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.093873  -0.025270  -0.023667   0.054789   0.017831
   27  C   6  S  -0.277137   0.076734   0.073353  -0.186338  -0.048980
   28  C   6  X  -0.023871   0.183290   0.089968  -0.100785   0.144218
   29  C   6  Y  -0.057094  -0.150025  -0.068005  -0.209710   0.028136
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.069922  -0.162163   0.040761  -0.083233   0.130827
   32  H   8  S   0.069922  -0.162163  -0.040761  -0.083233   0.130827
   33  H   9  S  -0.117718   0.019776  -0.028983  -0.185200   0.054483
   34  H  10  S  -0.117718   0.019776   0.028983  -0.185200   0.054483
   35  C  11  S  -0.035884  -0.005242  -0.091482   0.050303   0.057709
   36  C  11  S   0.106928   0.017342   0.279936  -0.152535  -0.184202
   37  C  11  X   0.116690   0.090423   0.066885  -0.051520   0.152084
   38  C  11  Y   0.083433  -0.012333   0.129009  -0.053034  -0.133713
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.035884  -0.005242   0.091482   0.050303   0.057709
   41  C  12  S   0.106928   0.017342  -0.279936  -0.152535  -0.184202
   42  C  12  X  -0.116690  -0.090423   0.066885   0.051520  -0.152084
   43  C  12  Y  -0.083433   0.012333   0.129009   0.053034   0.133713
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.063895  -0.015521   0.165766  -0.083818  -0.179856
   46  H  14  S   0.063895  -0.015521  -0.165766  -0.083818  -0.179856
   47  C  15  S   0.070750   0.050658   0.085319  -0.059975  -0.028659
   48  C  15  S  -0.199485  -0.146036  -0.259523   0.184142   0.100477
   49  C  15  X   0.012264   0.030670   0.075537  -0.071245  -0.012929
   50  C  15  Y   0.021640  -0.008188   0.108793  -0.047761  -0.208744
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.070750   0.050658  -0.085319  -0.059975  -0.028659
   53  C  16  S  -0.199485  -0.146036   0.259523   0.184142   0.100477
   54  C  16  X  -0.012264  -0.030670   0.075537   0.071245   0.012929
   55  C  16  Y  -0.021640   0.008188   0.108793   0.047761   0.208744
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.082547  -0.042189  -0.158362   0.087035   0.184455
   58  H  18  S  -0.082547  -0.042189   0.158362   0.087035   0.184455
   59  H  19  S  -0.069231  -0.064998  -0.116948   0.097820   0.008376
   60  H  20  S  -0.069231  -0.064998   0.116948   0.097820   0.008376

                     21         22         23         24         25
                   -0.7989    -0.7588    -0.7525    -0.7310    -0.7149
                     BU         BU         BU         AG         BU  
    1  C   1  S  -0.037290  -0.011459  -0.051561   0.019652   0.037122
    2  C   1  S   0.127466   0.046310   0.178931  -0.066105  -0.134069
    3  C   1  X   0.054238   0.157914  -0.122532   0.004900  -0.008123
    4  C   1  Y   0.131308  -0.231642  -0.102479  -0.021508  -0.022865
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.037290   0.011459   0.051561   0.019652  -0.037122
    7  C   2  S  -0.127466  -0.046310  -0.178931  -0.066105   0.134069
    8  C   2  X   0.054238   0.157914  -0.122532  -0.004900  -0.008123
    9  C   2  Y   0.131308  -0.231642  -0.102479   0.021508  -0.022865
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.030219   0.009120   0.021838  -0.020954  -0.047482
   12  C   3  S  -0.108979  -0.029853  -0.082772   0.070773   0.165803
   13  C   3  X  -0.238831   0.090673  -0.007469  -0.080799  -0.153671
   14  C   3  Y   0.153794   0.092812   0.295556   0.041443   0.145822
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.030219  -0.009120  -0.021838  -0.020954   0.047482
   17  C   4  S   0.108979   0.029853   0.082772   0.070773  -0.165803
   18  C   4  X  -0.238831   0.090673  -0.007469   0.080799  -0.153671
   19  C   4  Y   0.153794   0.092812   0.295556  -0.041443   0.145822
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.046140  -0.025396  -0.025100   0.015521   0.011472
   22  C   5  S   0.155085   0.081373   0.089616  -0.060611  -0.056043
   23  C   5  X   0.141610  -0.070653  -0.069381   0.131333   0.293543
   24  C   5  Y  -0.146017   0.219898  -0.039685  -0.007632   0.261967
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.046140   0.025396   0.025100   0.015521  -0.011472
   27  C   6  S  -0.155085  -0.081373  -0.089616  -0.060611   0.056043
   28  C   6  X   0.141610  -0.070653  -0.069381  -0.131333   0.293543
   29  C   6  Y  -0.146017   0.219898  -0.039685   0.007632   0.261967
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.215592  -0.059464  -0.248068  -0.026465  -0.074226
   32  H   8  S   0.215592   0.059464   0.248068  -0.026465   0.074226
   33  H   9  S   0.074226  -0.070585   0.087113  -0.068954  -0.301947
   34  H  10  S  -0.074226   0.070585  -0.087113  -0.068954   0.301947
   35  C  11  S   0.017498  -0.010645  -0.018608  -0.029143   0.005192
   36  C  11  S  -0.052745   0.031537   0.053320   0.085644  -0.016452
   37  C  11  X  -0.044105  -0.203162  -0.021052  -0.058635   0.069505
   38  C  11  Y   0.159699   0.052273  -0.145483  -0.262557  -0.049070
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.017498   0.010645   0.018608  -0.029143  -0.005192
   41  C  12  S   0.052745  -0.031537  -0.053320   0.085644   0.016452
   42  C  12  X  -0.044105  -0.203162  -0.021052   0.058635   0.069505
   43  C  12  Y   0.159699   0.052273  -0.145483   0.262557  -0.049070
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.100222   0.087214  -0.064290  -0.146605  -0.057335
   46  H  14  S  -0.100222  -0.087214   0.064290  -0.146605   0.057335
   47  C  15  S  -0.016731   0.006269   0.013690   0.005365  -0.008984
   48  C  15  S   0.060707  -0.032048  -0.055774  -0.036268   0.033585
   49  C  15  X  -0.159048  -0.047804   0.219131   0.348671   0.019208
   50  C  15  Y   0.012672   0.242746  -0.021384   0.004873  -0.074133
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.016731  -0.006269  -0.013690   0.005365   0.008984
   53  C  16  S  -0.060707   0.032048   0.055774  -0.036268  -0.033585
   54  C  16  X  -0.159048  -0.047804   0.219131  -0.348671   0.019208
   55  C  16  Y   0.012672   0.242746  -0.021384  -0.004873  -0.074133
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.001254  -0.202302   0.022733   0.016112   0.059426
   58  H  18  S  -0.001254   0.202302  -0.022733   0.016112  -0.059426
   59  H  19  S   0.126570   0.071417  -0.176297  -0.260401  -0.017776
   60  H  20  S  -0.126570  -0.071417   0.176297  -0.260401   0.017776

                     26         27         28         29         30
                   -0.7010    -0.6848    -0.6657    -0.6159    -0.6153
                     AU         AG         BU         BU         AG  
    1  C   1  S   0.000000   0.011471   0.005212   0.020181  -0.023068
    2  C   1  S   0.000000  -0.036264  -0.020580  -0.085921   0.100318
    3  C   1  X   0.000000   0.078839   0.139897  -0.292414   0.182171
    4  C   1  Y   0.000000  -0.155912   0.164756   0.012043  -0.204158
    5  C   1  Z  -0.330406   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.000000   0.011471  -0.005212  -0.020181  -0.023068
    7  C   2  S   0.000000  -0.036264   0.020580   0.085921   0.100318
    8  C   2  X   0.000000  -0.078839   0.139897  -0.292414  -0.182171
    9  C   2  Y   0.000000   0.155912   0.164756   0.012043   0.204158
   10  C   2  Z  -0.330406   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.000000   0.007489   0.021796  -0.018205  -0.004498
   12  C   3  S   0.000000  -0.036933  -0.080826   0.065868   0.009993
   13  C   3  X   0.000000  -0.150005  -0.169087   0.033339  -0.081843
   14  C   3  Y   0.000000   0.174625  -0.135120   0.111071   0.139449
   15  C   3  Z  -0.311339   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.000000   0.007489  -0.021796   0.018205  -0.004498
   17  C   4  S   0.000000  -0.036933   0.080826  -0.065868   0.009993
   18  C   4  X   0.000000   0.150005  -0.169087   0.033339   0.081843
   19  C   4  Y   0.000000  -0.174625  -0.135120   0.111071  -0.139449
   20  C   4  Z  -0.311339   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.000000  -0.005588  -0.002783   0.014934   0.004940
   22  C   5  S   0.000000   0.021867   0.007238  -0.051777  -0.012096
   23  C   5  X   0.000000   0.151096   0.151337  -0.049316   0.099001
   24  C   5  Y   0.000000  -0.140019  -0.115880  -0.051374  -0.205117
   25  C   5  Z  -0.315950   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.000000  -0.005588   0.002783  -0.014934   0.004940
   27  C   6  S   0.000000   0.021867  -0.007238   0.051777  -0.012096
   28  C   6  X   0.000000  -0.151096   0.151337  -0.049316  -0.099001
   29  C   6  Y   0.000000   0.140019  -0.115880  -0.051374   0.205117
   30  C   6  Z  -0.315950   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.000000  -0.202520   0.024445  -0.035934  -0.176672
   32  H   8  S   0.000000  -0.202520  -0.024445   0.035934  -0.176672
   33  H   9  S   0.000000   0.039589  -0.003491   0.019314   0.065957
   34  H  10  S   0.000000   0.039589   0.003491  -0.019314   0.065957
   35  C  11  S   0.000000  -0.014069   0.001256   0.004430  -0.000784
   36  C  11  S   0.000000   0.060965  -0.020024  -0.017785  -0.001293
   37  C  11  X   0.000000   0.151430  -0.152815   0.203425   0.150909
   38  C  11  Y   0.000000   0.169872  -0.261017  -0.155927  -0.189866
   39  C  11  Z  -0.125814   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.000000  -0.014069  -0.001256  -0.004430  -0.000784
   41  C  12  S   0.000000   0.060965   0.020024   0.017785  -0.001293
   42  C  12  X   0.000000  -0.151430  -0.152815   0.203425  -0.150909
   43  C  12  Y   0.000000  -0.169872  -0.261017  -0.155927   0.189866
   44  C  12  Z  -0.125814   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000000   0.131098  -0.203235  -0.206886  -0.231419
   46  H  14  S   0.000000   0.131098   0.203235   0.206886  -0.231419
   47  C  15  S   0.000000   0.008946  -0.017146  -0.000005  -0.006065
   48  C  15  S   0.000000  -0.016436   0.040360   0.008306   0.024824
   49  C  15  X   0.000000   0.005686   0.159605  -0.219975  -0.131762
   50  C  15  Y   0.000000  -0.274920   0.222960   0.165811   0.175385
   51  C  15  Z  -0.061612   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.008946   0.017146   0.000005  -0.006065
   53  C  16  S   0.000000  -0.016436  -0.040360  -0.008306   0.024824
   54  C  16  X   0.000000  -0.005686   0.159605  -0.219975   0.131762
   55  C  16  Y   0.000000   0.274920   0.222960   0.165811  -0.175385
   56  C  16  Z  -0.061612   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.230538  -0.163520  -0.201059  -0.188790
   58  H  18  S   0.000000   0.230538   0.163520   0.201059  -0.188790
   59  H  19  S   0.000000  -0.082147  -0.048565   0.244770   0.179160
   60  H  20  S   0.000000  -0.082147   0.048565  -0.244770   0.179160

                     31         32         33         34         35
                   -0.5866    -0.5165    -0.5068    -0.4316    -0.3765
                     BG         BG         AU         BG         AG  
    1  C   1  S   0.000000   0.000000   0.000000   0.000000  -0.003139
    2  C   1  S   0.000000   0.000000   0.000000   0.000000   0.001514
    3  C   1  X   0.000000   0.000000   0.000000   0.000000  -0.231884
    4  C   1  Y   0.000000   0.000000   0.000000   0.000000  -0.220518
    5  C   1  Z  -0.382780   0.001588  -0.007931   0.356060   0.000000
    6  C   2  S   0.000000   0.000000   0.000000   0.000000  -0.003139
    7  C   2  S   0.000000   0.000000   0.000000   0.000000   0.001514
    8  C   2  X   0.000000   0.000000   0.000000   0.000000   0.231884
    9  C   2  Y   0.000000   0.000000   0.000000   0.000000   0.220518
   10  C   2  Z   0.382780  -0.001588  -0.007931  -0.356060   0.000000
   11  C   3  S   0.000000   0.000000   0.000000   0.000000  -0.007396
   12  C   3  S   0.000000   0.000000   0.000000   0.000000   0.022997
   13  C   3  X   0.000000   0.000000   0.000000   0.000000   0.261837
   14  C   3  Y   0.000000   0.000000   0.000000   0.000000   0.196346
   15  C   3  Z  -0.152799  -0.454384   0.145940   0.229824   0.000000
   16  C   4  S   0.000000   0.000000   0.000000   0.000000  -0.007396
   17  C   4  S   0.000000   0.000000   0.000000   0.000000   0.022997
   18  C   4  X   0.000000   0.000000   0.000000   0.000000  -0.261837
   19  C   4  Y   0.000000   0.000000   0.000000   0.000000  -0.196346
   20  C   4  Z   0.152799   0.454384   0.145940  -0.229824   0.000000
   21  C   5  S   0.000000   0.000000   0.000000   0.000000   0.014877
   22  C   5  S   0.000000   0.000000   0.000000   0.000000  -0.043400
   23  C   5  X   0.000000   0.000000   0.000000   0.000000  -0.201837
   24  C   5  Y   0.000000   0.000000   0.000000   0.000000  -0.163238
   25  C   5  Z   0.162434  -0.465181   0.149707  -0.210481   0.000000
   26  C   6  S   0.000000   0.000000   0.000000   0.000000   0.014877
   27  C   6  S   0.000000   0.000000   0.000000   0.000000  -0.043400
   28  C   6  X   0.000000   0.000000   0.000000   0.000000   0.201837
   29  C   6  Y   0.000000   0.000000   0.000000   0.000000   0.163238
   30  C   6  Z  -0.162434   0.465181   0.149707   0.210481   0.000000
   31  H   7  S   0.000000   0.000000   0.000000   0.000000  -0.097736
   32  H   8  S   0.000000   0.000000   0.000000   0.000000  -0.097736
   33  H   9  S   0.000000   0.000000   0.000000   0.000000   0.274980
   34  H  10  S   0.000000   0.000000   0.000000   0.000000   0.274980
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.020524
   36  C  11  S   0.000000   0.000000   0.000000   0.000000  -0.086054
   37  C  11  X   0.000000   0.000000   0.000000   0.000000  -0.195577
   38  C  11  Y   0.000000   0.000000   0.000000   0.000000   0.014076
   39  C  11  Z   0.347059   0.012155  -0.455509   0.316734   0.000000
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.020524
   41  C  12  S   0.000000   0.000000   0.000000   0.000000  -0.086054
   42  C  12  X   0.000000   0.000000   0.000000   0.000000   0.195577
   43  C  12  Y   0.000000   0.000000   0.000000   0.000000  -0.014076
   44  C  12  Z  -0.347059  -0.012155  -0.455509  -0.316734   0.000000
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.012670
   46  H  14  S   0.000000   0.000000   0.000000   0.000000   0.012670
   47  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.011102
   48  C  15  S   0.000000   0.000000   0.000000   0.000000   0.033378
   49  C  15  X   0.000000   0.000000   0.000000   0.000000   0.098970
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.053803
   51  C  15  Z   0.231331   0.008230  -0.392965   0.363319   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000  -0.011102
   53  C  16  S   0.000000   0.000000   0.000000   0.000000   0.033378
   54  C  16  X   0.000000   0.000000   0.000000   0.000000  -0.098970
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000  -0.053803
   56  C  16  Z  -0.231331  -0.008230  -0.392965  -0.363319   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.015035
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.015035
   59  H  19  S   0.000000   0.000000   0.000000   0.000000  -0.078596
   60  H  20  S   0.000000   0.000000   0.000000   0.000000  -0.078596

                     36         37         38         39         40
                    0.0007     0.0394     0.1357     0.2107     0.3100
                     AU         AU         BG         AU         BG  
    1  C   1  S   0.000000   0.000000   0.000000   0.000000   0.000000
    2  C   1  S   0.000000   0.000000   0.000000   0.000000   0.000000
    3  C   1  X   0.000000   0.000000   0.000000   0.000000   0.000000
    4  C   1  Y   0.000000   0.000000   0.000000   0.000000   0.000000
    5  C   1  Z  -0.540140   0.047744  -0.109948   0.399828   0.536927
    6  C   2  S   0.000000   0.000000   0.000000   0.000000   0.000000
    7  C   2  S   0.000000   0.000000   0.000000   0.000000   0.000000
    8  C   2  X   0.000000   0.000000   0.000000   0.000000   0.000000
    9  C   2  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   10  C   2  Z  -0.540140   0.047744   0.109948   0.399828  -0.536927
   11  C   3  S   0.000000   0.000000   0.000000   0.000000   0.000000
   12  C   3  S   0.000000   0.000000   0.000000   0.000000   0.000000
   13  C   3  X   0.000000   0.000000   0.000000   0.000000   0.000000
   14  C   3  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   15  C   3  Z   0.234744  -0.596355   0.257796  -0.130539  -0.456047
   16  C   4  S   0.000000   0.000000   0.000000   0.000000   0.000000
   17  C   4  S   0.000000   0.000000   0.000000   0.000000   0.000000
   18  C   4  X   0.000000   0.000000   0.000000   0.000000   0.000000
   19  C   4  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   20  C   4  Z   0.234744  -0.596355  -0.257796  -0.130539   0.456047
   21  C   5  S   0.000000   0.000000   0.000000   0.000000   0.000000
   22  C   5  S   0.000000   0.000000   0.000000   0.000000   0.000000
   23  C   5  X   0.000000   0.000000   0.000000   0.000000   0.000000
   24  C   5  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   25  C   5  Z   0.324115   0.544334  -0.250246  -0.150522   0.455402
   26  C   6  S   0.000000   0.000000   0.000000   0.000000   0.000000
   27  C   6  S   0.000000   0.000000   0.000000   0.000000   0.000000
   28  C   6  X   0.000000   0.000000   0.000000   0.000000   0.000000
   29  C   6  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   30  C   6  Z   0.324115   0.544334   0.250246  -0.150522  -0.455402
   31  H   7  S   0.000000   0.000000   0.000000   0.000000   0.000000
   32  H   8  S   0.000000   0.000000   0.000000   0.000000   0.000000
   33  H   9  S   0.000000   0.000000   0.000000   0.000000   0.000000
   34  H  10  S   0.000000   0.000000   0.000000   0.000000   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   37  C  11  X   0.000000   0.000000   0.000000   0.000000   0.000000
   38  C  11  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  11  Z  -0.141939   0.004506   0.475820  -0.554484   0.322136
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   42  C  12  X   0.000000   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z  -0.141939   0.004506  -0.475820  -0.554484  -0.322136
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.000000
   46  H  14  S   0.000000   0.000000   0.000000   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  15  X   0.000000   0.000000   0.000000   0.000000   0.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.374125  -0.022826  -0.549159   0.484350  -0.214816
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.000000   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.374125  -0.022826   0.549159   0.484350   0.214816
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     41         42         43         44         45
                    0.3708     0.3882     0.4301     0.4533     0.4822
                     AG         BU         BU         AG         BU  
    1  C   1  S   0.061671  -0.035366   0.045014   0.056976   0.097341
    2  C   1  S  -0.377025   0.213378  -0.263561  -0.362434  -0.606039
    3  C   1  X  -0.272058   0.185047  -0.459198   0.062125   0.079603
    4  C   1  Y   0.087981  -0.322700  -0.104144   0.146593  -0.132166
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.061671   0.035366  -0.045014   0.056976  -0.097341
    7  C   2  S  -0.377025  -0.213378   0.263561  -0.362434   0.606039
    8  C   2  X   0.272058   0.185047  -0.459198  -0.062125   0.079603
    9  C   2  Y  -0.087981  -0.322700  -0.104144  -0.146593  -0.132166
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.032512   0.004027  -0.017801  -0.085754  -0.101471
   12  C   3  S  -0.204803  -0.026247   0.114687   0.553474   0.638428
   13  C   3  X  -0.079113   0.077828  -0.264670   0.146430   0.142076
   14  C   3  Y   0.311969  -0.396370  -0.155891   0.066269  -0.192153
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.032512  -0.004027   0.017801  -0.085754   0.101471
   17  C   4  S  -0.204803   0.026247  -0.114687   0.553474  -0.638428
   18  C   4  X   0.079113   0.077828  -0.264670  -0.146430   0.142076
   19  C   4  Y  -0.311969  -0.396370  -0.155891  -0.066269  -0.192153
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.052453  -0.019555  -0.007743  -0.015465   0.104157
   22  C   5  S  -0.334777   0.125186   0.056220   0.106676  -0.659033
   23  C   5  X   0.138248   0.061501  -0.365843  -0.274792   0.184250
   24  C   5  Y   0.221395  -0.321999  -0.285719  -0.104486  -0.070886
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.052453   0.019555   0.007743  -0.015465  -0.104157
   27  C   6  S  -0.334777  -0.125186  -0.056220   0.106676   0.659033
   28  C   6  X  -0.138248   0.061501  -0.365843   0.274792   0.184250
   29  C   6  Y  -0.221395  -0.321999  -0.285719   0.104486  -0.070886
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.453832  -0.399637  -0.099544  -0.309682  -0.573811
   32  H   8  S   0.453832   0.399637   0.099544  -0.309682   0.573811
   33  H   9  S   0.490945  -0.296011  -0.513376  -0.269251   0.385841
   34  H  10  S   0.490945   0.296011   0.513376  -0.269251  -0.385841
   35  C  11  S  -0.054487  -0.014656   0.085818   0.035004   0.021701
   36  C  11  S   0.318359   0.089020  -0.514410  -0.217441  -0.135237
   37  C  11  X   0.345407   0.256131  -0.346370   0.131069  -0.144961
   38  C  11  Y  -0.199834  -0.295970   0.047565  -0.332116  -0.023221
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.054487   0.014656  -0.085818   0.035004  -0.021701
   41  C  12  S   0.318359  -0.089020   0.514410  -0.217441   0.135237
   42  C  12  X  -0.345407   0.256131  -0.346370  -0.131069  -0.144961
   43  C  12  Y   0.199834  -0.295970   0.047565   0.332116  -0.023221
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.082062   0.325086   0.155808   0.507664   0.028289
   46  H  14  S   0.082062  -0.325086  -0.155808   0.507664  -0.028289
   47  C  15  S   0.032399   0.006825  -0.034068  -0.003010   0.035564
   48  C  15  S  -0.185915  -0.041308   0.195860   0.011975  -0.232052
   49  C  15  X   0.083727   0.107422  -0.077484   0.222351  -0.043265
   50  C  15  Y  -0.116707  -0.283503   0.086038  -0.310380   0.219084
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.032399  -0.006825   0.034068  -0.003010  -0.035564
   53  C  16  S  -0.185915   0.041308  -0.195860   0.011975   0.232052
   54  C  16  X  -0.083727   0.107422  -0.077484  -0.222351  -0.043265
   55  C  16  Y   0.116707  -0.283503   0.086038   0.310380   0.219084
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.105419  -0.286470   0.046329  -0.356979   0.307930
   58  H  18  S  -0.105419   0.286470  -0.046329  -0.356979  -0.307930
   59  H  19  S   0.277341   0.253704  -0.247878   0.313244   0.007742
   60  H  20  S   0.277341  -0.253704   0.247878   0.313244  -0.007742

                     46         47         48         49         50
                    0.4888     0.5069     0.5151     0.5531     0.5743
                     AG         BU         AG         BU         AG  
    1  C   1  S  -0.065500   0.019213   0.123139  -0.041706   0.013308
    2  C   1  S   0.412761  -0.106118  -0.790737   0.265147  -0.089775
    3  C   1  X   0.150754  -0.148887   0.120210  -0.079226   0.029072
    4  C   1  Y   0.344214   0.005949   0.041394  -0.162865   0.256923
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.065500  -0.019213   0.123139   0.041706   0.013308
    7  C   2  S   0.412761   0.106118  -0.790737  -0.265147  -0.089775
    8  C   2  X  -0.150754  -0.148887  -0.120210  -0.079226  -0.029072
    9  C   2  Y  -0.344214   0.005949  -0.041394  -0.162865  -0.256923
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.077947   0.007789  -0.097236   0.045169  -0.070500
   12  C   3  S   0.505936  -0.055859   0.640137  -0.297008   0.474724
   13  C   3  X  -0.260348  -0.290708   0.187529  -0.132620  -0.163817
   14  C   3  Y  -0.013679   0.194671   0.050221  -0.109698   0.101962
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.077947  -0.007789  -0.097236  -0.045169  -0.070500
   17  C   4  S   0.505936   0.055859   0.640137   0.297008   0.474724
   18  C   4  X   0.260348  -0.290708  -0.187529  -0.132620   0.163817
   19  C   4  Y   0.013679   0.194671  -0.050221  -0.109698  -0.101962
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.130186   0.052664  -0.025308  -0.031873   0.076730
   22  C   5  S  -0.845861  -0.351942   0.166704   0.203546  -0.517846
   23  C   5  X  -0.023076  -0.020377  -0.244234  -0.037168  -0.160060
   24  C   5  Y  -0.058911   0.186640   0.337975  -0.100695   0.060711
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.130186  -0.052664  -0.025308   0.031873   0.076730
   27  C   6  S  -0.845861   0.351942   0.166704  -0.203546  -0.517846
   28  C   6  X   0.023076  -0.020377   0.244234  -0.037168   0.160060
   29  C   6  Y   0.058911   0.186640  -0.337975  -0.100695  -0.060711
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.191923   0.323474  -0.303360   0.081457  -0.086120
   32  H   8  S  -0.191923  -0.323474  -0.303360  -0.081457  -0.086120
   33  H   9  S   0.327897   0.280780   0.006463  -0.273385   0.251548
   34  H  10  S   0.327897  -0.280780   0.006463   0.273385   0.251548
   35  C  11  S   0.031844   0.087327  -0.092758  -0.059316  -0.011962
   36  C  11  S  -0.198421  -0.561156   0.578767   0.365180   0.105853
   37  C  11  X  -0.227892  -0.059711   0.069180  -0.111935   0.078187
   38  C  11  Y  -0.131595  -0.337455   0.163464  -0.019566   0.094309
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.031844  -0.087327  -0.092758   0.059316  -0.011962
   41  C  12  S  -0.198421   0.561156   0.578767  -0.365180   0.105853
   42  C  12  X   0.227892  -0.059711  -0.069180  -0.111935  -0.078187
   43  C  12  Y   0.131595  -0.337455  -0.163464  -0.019566  -0.094309
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.199914   0.599115  -0.435311  -0.202597  -0.081012
   46  H  14  S   0.199914  -0.599115  -0.435311   0.202597  -0.081012
   47  C  15  S   0.070870   0.031243   0.059671   0.137066  -0.103777
   48  C  15  S  -0.463049  -0.214358  -0.368939  -0.892313   0.683985
   49  C  15  X  -0.004542   0.326300  -0.090456   0.081889  -0.385238
   50  C  15  Y   0.191962  -0.046805   0.114545   0.235546  -0.183417
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.070870  -0.031243   0.059671  -0.137066  -0.103777
   53  C  16  S  -0.463049   0.214358  -0.368939   0.892313   0.683985
   54  C  16  X   0.004542   0.326300   0.090456   0.081889   0.385238
   55  C  16  Y  -0.191962  -0.046805  -0.114545   0.235546   0.183417
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.386049  -0.037637   0.305007   0.661000  -0.455872
   58  H  18  S   0.386049   0.037637   0.305007  -0.661000  -0.455872
   59  H  19  S   0.168636   0.419210   0.084389   0.446796  -0.612220
   60  H  20  S   0.168636  -0.419210   0.084389  -0.446796  -0.612220

                     51         52         53         54         55
                    0.6119     0.6461     0.6696     0.7022     0.7621
                     AG         BU         AG         BU         BU  
    1  C   1  S  -0.048307   0.015417  -0.007882   0.069584  -0.074965
    2  C   1  S   0.354063  -0.115094   0.062826  -0.504755   0.534948
    3  C   1  X  -0.646040  -0.097949  -0.145995  -0.036165  -0.003559
    4  C   1  Y   0.129898  -0.593959   0.192075   0.293228   0.236139
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.048307  -0.015417  -0.007882  -0.069584   0.074965
    7  C   2  S   0.354063   0.115094   0.062826   0.504755  -0.534948
    8  C   2  X   0.646040  -0.097949   0.145995  -0.036165  -0.003559
    9  C   2  Y  -0.129898  -0.593959  -0.192075   0.293228   0.236139
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.003214   0.097623  -0.001235   0.028403   0.005577
   12  C   3  S  -0.032712  -0.695775   0.019780  -0.203465  -0.028681
   13  C   3  X  -0.044657  -0.054766  -0.271958   0.753552   0.033943
   14  C   3  Y  -0.552505   0.070519   0.474715   0.263555  -0.232856
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.003214  -0.097623  -0.001235  -0.028403  -0.005577
   17  C   4  S  -0.032712   0.695775   0.019780   0.203465   0.028681
   18  C   4  X   0.044657  -0.054766   0.271958   0.753552   0.033943
   19  C   4  Y   0.552505   0.070519  -0.474715   0.263555  -0.232856
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.040435   0.032516   0.010069  -0.081696  -0.045274
   22  C   5  S  -0.274550  -0.240034  -0.075830   0.597153   0.322020
   23  C   5  X   0.049374   0.522079  -0.451253   0.385823  -0.064555
   24  C   5  Y  -0.259884  -0.270388  -0.557703  -0.325893   0.328120
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.040435  -0.032516   0.010069   0.081696   0.045274
   27  C   6  S  -0.274550   0.240034  -0.075830  -0.597153  -0.322020
   28  C   6  X  -0.049374   0.522079   0.451253   0.385823  -0.064555
   29  C   6  Y   0.259884  -0.270388   0.557703  -0.325893   0.328120
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.390383   0.346862   0.441139   0.077255  -0.121709
   32  H   8  S  -0.390383  -0.346862   0.441139  -0.077255   0.121709
   33  H   9  S  -0.003651   0.173147  -0.549966  -0.255236   0.004522
   34  H  10  S  -0.003651  -0.173147  -0.549966   0.255236  -0.004522
   35  C  11  S  -0.080109  -0.014644  -0.056891   0.061331   0.031890
   36  C  11  S   0.532562   0.124457   0.395966  -0.431599  -0.244451
   37  C  11  X   0.088156  -0.077453  -0.104122  -0.041113   0.423475
   38  C  11  Y   0.120267  -0.188942  -0.016746  -0.024866  -0.387116
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.080109   0.014644  -0.056891  -0.061331  -0.031890
   41  C  12  S   0.532562  -0.124457   0.395966   0.431599   0.244451
   42  C  12  X  -0.088156  -0.077453   0.104122  -0.041113   0.423475
   43  C  12  Y  -0.120267  -0.188942   0.016746  -0.024866  -0.387116
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.294023   0.122343  -0.187086   0.205680   0.435533
   46  H  14  S  -0.294023  -0.122343  -0.187086  -0.205680  -0.435533
   47  C  15  S   0.021418  -0.002612   0.040864  -0.000961  -0.016502
   48  C  15  S  -0.133479   0.002693  -0.282937   0.002768   0.118483
   49  C  15  X   0.092284  -0.433413  -0.170802   0.190771  -0.302338
   50  C  15  Y  -0.269179   0.003920  -0.074235   0.157600   0.528279
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.021418   0.002612   0.040864   0.000961   0.016502
   53  C  16  S  -0.133479  -0.002693  -0.282937  -0.002768  -0.118483
   54  C  16  X  -0.092284  -0.433413   0.170802   0.190771  -0.302338
   55  C  16  Y   0.269179   0.003920   0.074235   0.157600   0.528279
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.173720   0.053799   0.132542   0.131555   0.384091
   58  H  18  S  -0.173720  -0.053799   0.132542  -0.131555  -0.384091
   59  H  19  S   0.223773  -0.361892   0.005435   0.101892  -0.394579
   60  H  20  S   0.223773   0.361892   0.005435  -0.101892   0.394579

                     56         57         58         59         60
                    0.7675     0.8347     0.8781     0.9371     0.9373
                     AG         AG         BU         AG         BU  
    1  C   1  S   0.020545  -0.015487  -0.026351   0.006644   0.040996
    2  C   1  S  -0.133431   0.097565   0.200668  -0.049747  -0.330049
    3  C   1  X  -0.256569   0.373949  -0.215493   0.049695   0.654549
    4  C   1  Y   0.206997   0.245607  -0.383016   0.675255  -0.172010
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.020545  -0.015487   0.026351   0.006644  -0.040996
    7  C   2  S  -0.133431   0.097565  -0.200668  -0.049747   0.330049
    8  C   2  X   0.256569  -0.373949  -0.215493  -0.049695   0.654549
    9  C   2  Y  -0.206997  -0.245607  -0.383016  -0.675255  -0.172010
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.018427   0.012592   0.045916  -0.010517  -0.046731
   12  C   3  S  -0.140618  -0.094759  -0.356565   0.081840   0.362294
   13  C   3  X   0.429315   0.416683  -0.080727   0.482730  -0.222223
   14  C   3  Y  -0.101599   0.182203  -0.262880   0.248900   0.546193
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.018427   0.012592  -0.045916  -0.010517   0.046731
   17  C   4  S  -0.140618  -0.094759   0.356565   0.081840  -0.362294
   18  C   4  X  -0.429315  -0.416683  -0.080727  -0.482730  -0.222223
   19  C   4  Y   0.101599  -0.182203  -0.262880  -0.248900   0.546193
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.028924  -0.011124   0.007316   0.009460   0.053775
   22  C   5  S   0.210629   0.087023  -0.064526  -0.069359  -0.412917
   23  C   5  X   0.310674   0.434470   0.237968   0.359019  -0.366960
   24  C   5  Y  -0.214651  -0.061894   0.041087  -0.404046  -0.505199
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.028924  -0.011124  -0.007316   0.009460  -0.053775
   27  C   6  S   0.210629   0.087023   0.064526  -0.069359   0.412917
   28  C   6  X  -0.310674  -0.434470   0.237968  -0.359019  -0.366960
   29  C   6  Y   0.214651   0.061894   0.041087   0.404046  -0.505199
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.140562   0.065993  -0.023767   0.011043   0.265747
   32  H   8  S  -0.140562   0.065993   0.023767   0.011043  -0.265747
   33  H   9  S  -0.078738   0.148464   0.123378  -0.046860  -0.276208
   34  H  10  S  -0.078738   0.148464  -0.123378  -0.046860   0.276208
   35  C  11  S  -0.036033  -0.046110   0.068065   0.037563  -0.000374
   36  C  11  S   0.268330   0.382036  -0.551250  -0.320419  -0.025528
   37  C  11  X   0.139735  -0.650787   0.462293   0.398708   0.452105
   38  C  11  Y  -0.558950  -0.029614   0.612083   0.485334   0.029827
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.036033  -0.046110  -0.068065   0.037563   0.000374
   41  C  12  S   0.268330   0.382036   0.551250  -0.320419   0.025528
   42  C  12  X  -0.139735   0.650787   0.462293  -0.398708   0.452105
   43  C  12  Y   0.558950   0.029614   0.612083  -0.485334   0.029827
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.332683  -0.221478  -0.155411  -0.155893   0.062675
   46  H  14  S   0.332683  -0.221478   0.155411  -0.155893  -0.062675
   47  C  15  S   0.029934   0.046763  -0.072269  -0.050368  -0.019679
   48  C  15  S  -0.231927  -0.371274   0.581555   0.418982   0.170919
   49  C  15  X  -0.589821  -0.149566   0.567371   0.390493   0.057729
   50  C  15  Y   0.182213  -0.594733   0.418470   0.334838   0.315292
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.029934   0.046763   0.072269  -0.050368   0.019679
   53  C  16  S  -0.231927  -0.371274  -0.581555   0.418982  -0.170919
   54  C  16  X   0.589821   0.149566   0.567371  -0.390493   0.057729
   55  C  16  Y  -0.182213   0.594733   0.418470  -0.334838   0.315292
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.311865  -0.279201   0.012659   0.049186   0.168753
   58  H  18  S   0.311865  -0.279201  -0.012659   0.049186  -0.168753
   59  H  19  S  -0.388260   0.157999   0.095845   0.050014  -0.079986
   60  H  20  S  -0.388260   0.157999  -0.095845   0.050014   0.079986
 ...... END OF UHF CALCULATION ......

 CPU        TIME:   STEP =      0.52 ,  TOTAL =        1.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.53 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     98.62%,  TOTAL =     118.46%


                         ------------------------------
                         properties for the UHF density
                         ------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -1397.3131986247
                TWO ELECTRON ENERGY =     566.2146616186
           NUCLEAR REPULSION ENERGY =     452.1260015068
                                      ------------------
                       TOTAL ENERGY =    -378.9725354993

 ELECTRON-ELECTRON POTENTIAL ENERGY =     566.2146616186
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -1773.1039793240
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     452.1260015068
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -754.7633161987
               TOTAL KINETIC ENERGY =     375.7907806993
                 VIRIAL RATIO (V/T) =       2.0084668251

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

 ENERGY ANALYSIS:
            FOCK ENERGY=    -265.6919336889
          BARE H ENERGY=   -1397.3131986247
     ELECTRONIC ENERGY =    -831.5025661568
         KINETIC ENERGY=     375.7907806993
          N-N REPULSION=     452.1260015068
           TOTAL ENERGY=    -379.3765646500
        SIGMA PART(1+2)=    -747.5326306461
               (K,V1,2)=     363.2880318025   -1598.1629178674     487.3422554188
           PI PART(1+2)=     -83.9699355107
               (K,V1,2)=      12.5027488968    -174.9410614566      78.4683770491
  SIGMA SKELETON, ERROR=    -295.4066291394       0.0000000000
             MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 ...... END OF PI ENERGY ANALYSIS ......

 MEMORY ASSIGNMENT 
 I10, I20, I21, I30, I31, I40, I41, I60 =
 -22135703 -22133873 -22132103 -22132043 -22130273 -22130213 -22128443 -22128383
 LAST =  -22127783

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

 MEMORY ASSIGNMENT
 I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 =
 -22135703 -22133873 -22133663 -22131833 -22131773 -22131753 -22131673 -22129843 -22129783 -22129763
 LAST =  -22128363

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
        ALPHA ORBITALS

                      1          2          3          4          5

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.500653   0.500775  -0.000164  -0.000258  -0.000270
    2             0.500653   0.500775  -0.000164  -0.000258  -0.000270
    3            -0.000170  -0.000259   0.500442   0.500716  -0.000040
    4            -0.000170  -0.000259   0.500442   0.500716  -0.000040
    5            -0.000273  -0.000301  -0.000040  -0.000213   0.500549
    6            -0.000273  -0.000301  -0.000040  -0.000213   0.500549
    7             0.000000   0.000000  -0.000238  -0.000243   0.000001
    8             0.000000   0.000000  -0.000238  -0.000243   0.000001
    9             0.000000   0.000000   0.000000   0.000000  -0.000240
   10             0.000000   0.000000   0.000000   0.000000  -0.000240
   11            -0.000211  -0.000214   0.000000   0.000000   0.000000
   12            -0.000211  -0.000214   0.000000   0.000000   0.000000
   13             0.000000   0.000000   0.000000   0.000000   0.000000
   14             0.000000   0.000000   0.000000   0.000000   0.000000
   15             0.000000   0.000000   0.000000   0.000000   0.000000
   16             0.000000   0.000000   0.000000   0.000000   0.000000
   17             0.000000   0.000000   0.000000   0.000000   0.000000
   18             0.000000   0.000000   0.000000   0.000000   0.000000
   19             0.000000   0.000000   0.000000   0.000000   0.000000
   20             0.000000   0.000000   0.000000   0.000000   0.000000

                      6          7          8          9         10

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1            -0.000296  -0.000221  -0.000220   0.000000   0.000000
    2            -0.000296  -0.000221  -0.000220   0.000000   0.000000
    3            -0.000218   0.000000   0.000000   0.000000   0.000000
    4            -0.000218   0.000000   0.000000   0.000000   0.000000
    5             0.500759   0.000000   0.000000   0.000000   0.000000
    6             0.500759   0.000000   0.000000   0.000000   0.000000
    7             0.000000   0.000000   0.000000   0.000000   0.000000
    8             0.000000   0.000000   0.000000   0.000000   0.000000
    9            -0.000246   0.000000   0.000000   0.000000   0.000000
   10            -0.000246   0.000000   0.000000   0.000000   0.000000
   11             0.000000   0.500019   0.500018   0.000435   0.000435
   12             0.000000   0.500019   0.500018   0.000435   0.000435
   13             0.000000  -0.000242  -0.000242   0.000001   0.000001
   14             0.000000  -0.000242  -0.000242   0.000001   0.000001
   15             0.000000   0.000445   0.000445   0.500046   0.500046
   16             0.000000   0.000445   0.000445   0.500046   0.500046
   17             0.000000  -0.000001  -0.000001  -0.000242  -0.000242
   18             0.000000  -0.000001  -0.000001  -0.000242  -0.000242
   19             0.000000  -0.000001  -0.000001  -0.000240  -0.000240
   20             0.000000  -0.000001  -0.000001  -0.000240  -0.000240

                     11         12         13         14         15

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.162400   0.191286   0.051085   0.041627   0.073063
    2             0.162400   0.191286   0.051085   0.041627   0.073063
    3             0.152082   0.064411   0.200919   0.023189   0.035859
    4             0.152082   0.064411   0.200919   0.023189   0.035859
    5             0.143120   0.054901   0.190658   0.020682   0.046775
    6             0.143120   0.054901   0.190658   0.020682   0.046775
    7             0.007583   0.004698   0.023912   0.001039   0.001954
    8             0.007583   0.004698   0.023912   0.001039   0.001954
    9             0.008678   0.004934   0.028739   0.000351   0.005487
   10             0.008678   0.004934   0.028739   0.000351   0.005487
   11             0.020796   0.115365   0.002011   0.194725   0.120122
   12             0.020796   0.115365   0.002011   0.194725   0.120122
   13             0.001170   0.009621   0.000041   0.018887   0.009685
   14             0.001170   0.009621   0.000041   0.018887   0.009685
   15             0.003784   0.048232   0.002094   0.169218   0.168709
   16             0.003784   0.048232   0.002094   0.169218   0.168709
   17             0.000283   0.004004   0.000420   0.015998   0.018099
   18             0.000283   0.004004   0.000420   0.015998   0.018099
   19             0.000105   0.002549   0.000120   0.014284   0.020247
   20             0.000105   0.002549   0.000120   0.014284   0.020247

                     16         17         18         19         20

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.113693   0.116533   0.074198   0.062871   0.022074
    2             0.113693   0.116533   0.074198   0.062871   0.022074
    3             0.103729   0.128259   0.081211   0.021124   0.069537
    4             0.103729   0.128259   0.081211   0.021124   0.069537
    5             0.123637   0.111875   0.098570   0.028032   0.048279
    6             0.123637   0.111875   0.098570   0.028032   0.048279
    7             0.005320   0.047921   0.031284   0.003856   0.020993
    8             0.005320   0.047921   0.031284   0.003856   0.020993
    9             0.057774   0.003273   0.052459   0.011138   0.013646
   10             0.057774   0.003273   0.052459   0.011138   0.013646
   11             0.040995   0.030827   0.053325   0.129357   0.102194
   12             0.040995   0.030827   0.053325   0.129357   0.102194
   13             0.005060   0.000722   0.015402   0.046653   0.053389
   14             0.005060   0.000722   0.015402   0.046653   0.053389
   15             0.033237   0.041979   0.057854   0.115980   0.103293
   16             0.033237   0.041979   0.057854   0.115980   0.103293
   17             0.010146   0.005523   0.015152   0.049001   0.063092
   18             0.010146   0.005523   0.015152   0.049001   0.063092
   19             0.006409   0.013088   0.020546   0.031987   0.003504
   20             0.006409   0.013088   0.020546   0.031987   0.003504

                     21         22         23         24         25

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.128884   0.046392   0.060092   0.059768   0.010510
    2             0.128884   0.046392   0.060092   0.059768   0.010510
    3             0.116369   0.076822   0.128737   0.109541   0.022809
    4             0.116369   0.076822   0.128737   0.109541   0.022809
    5             0.109888   0.158925   0.097848   0.042710   0.035043
    6             0.109888   0.158925   0.097848   0.042710   0.035043
    7             0.006954   0.043542   0.080765   0.047430   0.001094
    8             0.006954   0.043542   0.080765   0.047430   0.001094
    9             0.008061   0.138694   0.029555   0.007161   0.025984
   10             0.008061   0.138694   0.029555   0.007161   0.025984
   11             0.054127   0.005414   0.032206   0.070770   0.108187
   12             0.054127   0.005414   0.032206   0.070770   0.108187
   13             0.018967   0.004136   0.008318   0.012937   0.039927
   14             0.018967   0.004136   0.008318   0.012937   0.039927
   15             0.036171   0.016367   0.036813   0.091438   0.162855
   16             0.036171   0.016367   0.036813   0.091438   0.162855
   17             0.000101   0.001151   0.020390   0.050150   0.001916
   18             0.000101   0.001151   0.020390   0.050150   0.001916
   19             0.020478   0.008556   0.005276   0.008095   0.091677
   20             0.020478   0.008556   0.005276   0.008095   0.091677

                     26         27         28         29         30

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.041997   0.170491   0.044484   0.104129   0.056774
    2             0.041997   0.170491   0.044484   0.104129   0.056774
    3             0.030797   0.152668   0.077259   0.099449   0.003495
    4             0.030797   0.152668   0.077259   0.099449   0.003495
    5             0.019255   0.145669   0.059003   0.069980   0.012667
    6             0.019255   0.145669   0.059003   0.069980   0.012667
    7             0.000791   0.000000   0.058292   0.019673   0.000543
    8             0.000791   0.000000   0.058292   0.019673   0.000543
    9             0.000585   0.000000   0.002651   0.073837   0.000495
   10             0.000585   0.000000   0.002651   0.073837   0.000495
   11             0.136828   0.024905   0.065111   0.053941   0.090673
   12             0.136828   0.024905   0.065111   0.053941   0.090673
   13             0.030300   0.000000   0.017014   0.005245   0.084074
   14             0.030300   0.000000   0.017014   0.005245   0.084074
   15             0.168709   0.006266   0.101263   0.054882   0.113974
   16             0.168709   0.006266   0.101263   0.054882   0.113974
   17             0.007012   0.000000   0.065307   0.003021   0.076831
   18             0.007012   0.000000   0.065307   0.003021   0.076831
   19             0.063726   0.000000   0.009616   0.015844   0.060474
   20             0.063726   0.000000   0.009616   0.015844   0.060474

                     31         32         33         34         35

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.078160   0.199977   0.000054   0.000172   0.128596
    2             0.078160   0.199977   0.000054   0.000172   0.128596
    3             0.027802   0.040233   0.252430   0.024669   0.042207
    4             0.027802   0.040233   0.252430   0.024669   0.042207
    5             0.048202   0.027543   0.246501   0.023321   0.055659
    6             0.048202   0.027543   0.246501   0.023321   0.055659
    7             0.024627   0.000000   0.000000   0.000000   0.000000
    8             0.024627   0.000000   0.000000   0.000000   0.000000
    9             0.000006   0.000000   0.000000   0.000000   0.000000
   10             0.000006   0.000000   0.000000   0.000000   0.000000
   11             0.089964   0.153860   0.000485   0.234225   0.099935
   12             0.089964   0.153860   0.000485   0.234225   0.099935
   13             0.068142   0.000000   0.000000   0.000000   0.000000
   14             0.068142   0.000000   0.000000   0.000000   0.000000
   15             0.070267   0.078387   0.000529   0.217613   0.173603
   16             0.070267   0.078387   0.000529   0.217613   0.173603
   17             0.046659   0.000000   0.000000   0.000000   0.000000
   18             0.046659   0.000000   0.000000   0.000000   0.000000
   19             0.046172   0.000000   0.000000   0.000000   0.000000
   20             0.046172   0.000000   0.000000   0.000000   0.000000

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
         BETA ORBITALS

                      1          2          3          4          5

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.500741   0.500788  -0.000299  -0.000325  -0.000230
    2             0.500741   0.500788  -0.000299  -0.000325  -0.000230
    3            -0.000306  -0.000329   0.500191   0.500579   0.000338
    4            -0.000306  -0.000329   0.500191   0.500579   0.000338
    5            -0.000229  -0.000248   0.000339  -0.000015   0.500135
    6            -0.000229  -0.000248   0.000339  -0.000015   0.500135
    7             0.000000   0.000000  -0.000232  -0.000238   0.000001
    8             0.000000   0.000000  -0.000232  -0.000238   0.000001
    9             0.000000   0.000000   0.000000  -0.000001  -0.000244
   10             0.000000   0.000000   0.000000  -0.000001  -0.000244
   11            -0.000208  -0.000211   0.000000   0.000000   0.000000
   12            -0.000208  -0.000211   0.000000   0.000000   0.000000
   13             0.000000   0.000000   0.000000   0.000000   0.000000
   14             0.000000   0.000000   0.000000   0.000000   0.000000
   15             0.000000   0.000000   0.000000   0.000000   0.000000
   16             0.000000   0.000000   0.000000   0.000000   0.000000
   17             0.000000   0.000000   0.000000   0.000000   0.000000
   18             0.000000   0.000000   0.000000   0.000000   0.000000
   19             0.000000   0.000000   0.000000   0.000000   0.000000
   20             0.000000   0.000000   0.000000   0.000000   0.000000

                      6          7          8          9         10

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1            -0.000249  -0.000222  -0.000221   0.000000   0.000000
    2            -0.000249  -0.000222  -0.000221   0.000000   0.000000
    3            -0.000026   0.000000   0.000000   0.000000   0.000000
    4            -0.000026   0.000000   0.000000   0.000000   0.000000
    5             0.500523   0.000000   0.000000   0.000000   0.000000
    6             0.500523   0.000000   0.000000   0.000000   0.000000
    7             0.000000   0.000000   0.000000   0.000000   0.000000
    8             0.000000   0.000000   0.000000   0.000000   0.000000
    9            -0.000249   0.000000   0.000000   0.000000   0.000000
   10            -0.000249   0.000000   0.000000   0.000000   0.000000
   11             0.000000   0.500244   0.500242   0.000215   0.000216
   12             0.000000   0.500244   0.500242   0.000215   0.000216
   13             0.000000  -0.000242  -0.000242   0.000001   0.000001
   14             0.000000  -0.000242  -0.000242   0.000001   0.000001
   15             0.000000   0.000221   0.000222   0.500262   0.500262
   16             0.000000   0.000221   0.000222   0.500262   0.500262
   17             0.000000  -0.000001  -0.000001  -0.000240  -0.000240
   18             0.000000  -0.000001  -0.000001  -0.000240  -0.000240
   19             0.000000   0.000000   0.000000  -0.000239  -0.000239
   20             0.000000   0.000000   0.000000  -0.000239  -0.000239

                     11         12         13         14         15

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.159406   0.173531   0.046530   0.036200   0.088230
    2             0.159406   0.173531   0.046530   0.036200   0.088230
    3             0.145820   0.046680   0.198190   0.021179   0.040409
    4             0.145820   0.046680   0.198190   0.021179   0.040409
    5             0.150940   0.056648   0.201684   0.020736   0.052851
    6             0.150940   0.056648   0.201684   0.020736   0.052851
    7             0.007614   0.004079   0.025054   0.000764   0.004088
    8             0.007614   0.004079   0.025054   0.000764   0.004088
    9             0.008195   0.004539   0.025964   0.000421   0.004049
   10             0.008195   0.004539   0.025964   0.000421   0.004049
   11             0.021743   0.131235   0.001492   0.197031   0.107736
   12             0.021743   0.131235   0.001492   0.197031   0.107736
   13             0.001319   0.011743   0.000303   0.019963   0.008159
   14             0.001319   0.011743   0.000303   0.019963   0.008159
   15             0.004474   0.062378   0.000549   0.171643   0.156121
   16             0.004474   0.062378   0.000549   0.171643   0.156121
   17             0.000353   0.005497   0.000210   0.016850   0.017924
   18             0.000353   0.005497   0.000210   0.016850   0.017924
   19             0.000136   0.003668   0.000024   0.015213   0.020432
   20             0.000136   0.003668   0.000024   0.015213   0.020432

                     16         17         18         19         20

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.113704   0.108343   0.058432   0.064844   0.032602
    2             0.113704   0.108343   0.058432   0.064844   0.032602
    3             0.081775   0.143975   0.019048   0.067865   0.070758
    4             0.081775   0.143975   0.019048   0.067865   0.070758
    5             0.097039   0.120919   0.027859   0.141077   0.038638
    6             0.097039   0.120919   0.027859   0.141077   0.038638
    7             0.011398   0.059570   0.002844   0.014835   0.028098
    8             0.011398   0.059570   0.002844   0.014835   0.028098
    9             0.034633   0.000835   0.002120   0.070044   0.006339
   10             0.034633   0.000835   0.002120   0.070044   0.006339
   11             0.065274   0.020790   0.131130   0.037137   0.110258
   12             0.065274   0.020790   0.131130   0.037137   0.110258
   13             0.010702   0.000755   0.056979   0.014240   0.056767
   14             0.010702   0.000755   0.056979   0.014240   0.056767
   15             0.054978   0.030023   0.117962   0.054636   0.095200
   16             0.054978   0.030023   0.117962   0.054636   0.095200
   17             0.017911   0.004108   0.053514   0.014752   0.061177
   18             0.017911   0.004108   0.053514   0.014752   0.061177
   19             0.012585   0.010683   0.030112   0.020570   0.000161
   20             0.012585   0.010683   0.030112   0.020570   0.000161

                     21         22         23         24         25

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.049367   0.110757   0.060232   0.003347   0.012963
    2             0.049367   0.110757   0.060232   0.003347   0.012963
    3             0.139188   0.028719   0.140259   0.014905   0.075332
    4             0.139188   0.028719   0.140259   0.014905   0.075332
    5             0.078732   0.079525   0.016807   0.027174   0.232109
    6             0.078732   0.079525   0.016807   0.027174   0.232109
    7             0.074282   0.005510   0.091801   0.001097   0.007750
    8             0.074282   0.005510   0.091801   0.001097   0.007750
    9             0.008957   0.008681   0.012515   0.007282   0.139557
   10             0.008957   0.008681   0.012515   0.007282   0.139557
   11             0.052003   0.075702   0.035702   0.110499   0.012453
   12             0.052003   0.075702   0.035702   0.110499   0.012453
   13             0.018508   0.012335   0.006528   0.033682   0.004727
   14             0.018508   0.012335   0.006528   0.033682   0.004727
   15             0.050055   0.106536   0.084263   0.193927   0.010359
   16             0.050055   0.106536   0.084263   0.193927   0.010359
   17             0.000012   0.064323   0.000730   0.000145   0.004321
   18             0.000012   0.064323   0.000730   0.000145   0.004321
   19             0.028896   0.007912   0.051163   0.107942   0.000428
   20             0.028896   0.007912   0.051163   0.107942   0.000428

                     26         27         28         29         30

                  1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.167817   0.037802   0.064758   0.108926   0.086558
    2             0.167817   0.037802   0.064758   0.108926   0.086558
    3             0.147934   0.068254   0.069829   0.019607   0.029517
    4             0.147934   0.068254   0.069829   0.019607   0.029517
    5             0.151184   0.050835   0.045621   0.007265   0.056748
    6             0.151184   0.050835   0.045621   0.007265   0.056748
    7             0.000000   0.052407   0.001104   0.001568   0.036921
    8             0.000000   0.052407   0.001104   0.001568   0.036921
    9             0.000000   0.002318   0.000029   0.000285   0.004971
   10             0.000000   0.002318   0.000029   0.000285   0.004971
   11             0.026814   0.074114   0.120366   0.088257   0.075564
   12             0.026814   0.074114   0.120366   0.088257   0.075564
   13             0.000000   0.022693   0.054966   0.051635   0.065680
   14             0.000000   0.022693   0.054966   0.051635   0.065680
   15             0.006252   0.110377   0.103137   0.100287   0.062904
   16             0.006252   0.110377   0.103137   0.100287   0.062904
   17             0.000000   0.072542   0.036181   0.047179   0.041824
   18             0.000000   0.072542   0.036181   0.047179   0.041824
   19             0.000000   0.008658   0.004009   0.074992   0.039314
   20             0.000000   0.008658   0.004009   0.074992   0.039314

                     31         32         33         34

                  1.000000   1.000000   1.000000   1.000000

    1             0.193472   0.000003   0.000209   0.132508
    2             0.193472   0.000003   0.000209   0.132508
    3             0.030468   0.244909   0.025166   0.056792
    4             0.030468   0.244909   0.025166   0.056792
    5             0.034328   0.254834   0.026134   0.047081
    6             0.034328   0.254834   0.026134   0.047081
    7             0.000000   0.000000   0.000000   0.000000
    8             0.000000   0.000000   0.000000   0.000000
    9             0.000000   0.000000   0.000000   0.000000
   10             0.000000   0.000000   0.000000   0.000000
   11             0.166243   0.000180   0.249849   0.106079
   12             0.166243   0.000180   0.249849   0.106079
   13             0.000000   0.000000   0.000000   0.000000
   14             0.000000   0.000000   0.000000   0.000000
   15             0.075488   0.000075   0.198642   0.157540
   16             0.075488   0.000075   0.198642   0.157540
   17             0.000000   0.000000   0.000000   0.000000
   18             0.000000   0.000000   0.000000   0.000000
   19             0.000000   0.000000   0.000000   0.000000
   20             0.000000   0.000000   0.000000   0.000000

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

                      1          2          3          4          5

    1  C   1  S   1.035647
    2  C   1  S  -0.027129   0.419152
    3  C   1  X   0.000000   0.000000   0.332273
    4  C   1  Y   0.000000   0.000000   0.000000   0.306475
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.387708
    6  C   2  S   0.000000   0.000002   0.000006   0.000000   0.000000
    7  C   2  S   0.000002  -0.000542  -0.000836  -0.000022   0.000000
    8  C   2  X   0.000006  -0.000836  -0.001130  -0.000079   0.000000
    9  C   2  Y   0.000000  -0.000022  -0.000079  -0.000204   0.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000  -0.001537
   11  C   3  S   0.000000  -0.001144  -0.001447  -0.002039   0.000000
   12  C   3  S  -0.001161   0.015667   0.023191   0.032771   0.000000
   13  C   3  X  -0.001410   0.021531   0.001161   0.031903   0.000000
   14  C   3  Y  -0.002031   0.033195   0.032396   0.014688   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.051743
   16  C   4  S   0.000000   0.000012   0.000028   0.000019   0.000000
   17  C   4  S   0.000012  -0.000891  -0.002335  -0.001304   0.000000
   18  C   4  X   0.000032  -0.002284  -0.002223  -0.002224   0.000000
   19  C   4  Y   0.000020  -0.001732  -0.000906  -0.000856   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.000793
   21  C   5  S   0.000000   0.000012   0.000041   0.000007   0.000000
   22  C   5  S   0.000012  -0.000896  -0.003318  -0.000401   0.000000
   23  C   5  X   0.000041  -0.003004  -0.004618  -0.000994   0.000000
   24  C   5  Y   0.000006  -0.000544  -0.000289   0.000107   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.000938
   26  C   6  S   0.000000  -0.001183  -0.000470  -0.003046   0.000000
   27  C   6  S  -0.001190   0.016934   0.007532   0.049504   0.000000
   28  C   6  X  -0.000489   0.007536  -0.004168   0.015764   0.000000
   29  C   6  Y  -0.002911   0.046785   0.015023   0.052153   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.051771
   31  H   7  S   0.000069  -0.004697  -0.000319  -0.007353   0.000000
   32  H   8  S  -0.000001   0.000206   0.000139   0.000340   0.000000
   33  H   9  S  -0.000001   0.000206   0.000305   0.000190   0.000000
   34  H  10  S   0.000073  -0.004907  -0.000084  -0.007928   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   37  C  11  X   0.000000   0.000002   0.000004   0.000000   0.000000
   38  C  11  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000002
   40  C  12  S   0.000000  -0.000835  -0.002384  -0.000087   0.000000
   41  C  12  S  -0.000788   0.015835   0.046202   0.001554   0.000000
   42  C  12  X  -0.002414   0.051836   0.069232   0.003626   0.000000
   43  C  12  Y  -0.000128   0.003306   0.005738  -0.002077   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.011700
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.000000
   46  H  14  S   0.000071  -0.005460  -0.005582  -0.002299   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  15  X   0.000000   0.000000   0.000000   0.000000   0.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000011   0.000033   0.000002   0.000000
   53  C  16  S   0.000008  -0.000999  -0.002400  -0.000228   0.000000
   54  C  16  X   0.000036  -0.003657  -0.005164  -0.000073   0.000000
   55  C  16  Y   0.000000   0.000063  -0.000248   0.000048   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000367
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000006  -0.000782  -0.001076   0.000035   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S  -0.000001   0.000233   0.000455  -0.000004   0.000000

                      6          7          8          9         10

    6  C   2  S   1.035647
    7  C   2  S  -0.027129   0.419152
    8  C   2  X   0.000000   0.000000   0.332273
    9  C   2  Y   0.000000   0.000000   0.000000   0.306475
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.387708
   11  C   3  S   0.000000   0.000012   0.000028   0.000019   0.000000
   12  C   3  S   0.000012  -0.000891  -0.002335  -0.001304   0.000000
   13  C   3  X   0.000032  -0.002284  -0.002223  -0.002224   0.000000
   14  C   3  Y   0.000020  -0.001732  -0.000906  -0.000856   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000  -0.000793
   16  C   4  S   0.000000  -0.001144  -0.001447  -0.002039   0.000000
   17  C   4  S  -0.001161   0.015667   0.023191   0.032771   0.000000
   18  C   4  X  -0.001410   0.021531   0.001161   0.031903   0.000000
   19  C   4  Y  -0.002031   0.033195   0.032396   0.014688   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.051743
   21  C   5  S   0.000000  -0.001183  -0.000470  -0.003046   0.000000
   22  C   5  S  -0.001190   0.016934   0.007532   0.049504   0.000000
   23  C   5  X  -0.000489   0.007536  -0.004168   0.015764   0.000000
   24  C   5  Y  -0.002911   0.046785   0.015023   0.052153   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.051771
   26  C   6  S   0.000000   0.000012   0.000041   0.000007   0.000000
   27  C   6  S   0.000012  -0.000896  -0.003318  -0.000401   0.000000
   28  C   6  X   0.000041  -0.003004  -0.004618  -0.000994   0.000000
   29  C   6  Y   0.000006  -0.000544  -0.000289   0.000107   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.000938
   31  H   7  S  -0.000001   0.000206   0.000139   0.000340   0.000000
   32  H   8  S   0.000069  -0.004697  -0.000319  -0.007353   0.000000
   33  H   9  S   0.000073  -0.004907  -0.000084  -0.007928   0.000000
   34  H  10  S  -0.000001   0.000206   0.000305   0.000190   0.000000
   35  C  11  S   0.000000  -0.000835  -0.002384  -0.000087   0.000000
   36  C  11  S  -0.000788   0.015835   0.046202   0.001554   0.000000
   37  C  11  X  -0.002414   0.051836   0.069232   0.003626   0.000000
   38  C  11  Y  -0.000128   0.003306   0.005738  -0.002077   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.011700
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   42  C  12  X   0.000000   0.000002   0.000004   0.000000   0.000000
   43  C  12  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000002
   45  H  13  S   0.000071  -0.005460  -0.005582  -0.002299   0.000000
   46  H  14  S   0.000000   0.000000   0.000000   0.000000   0.000000
   47  C  15  S   0.000000   0.000011   0.000033   0.000002   0.000000
   48  C  15  S   0.000008  -0.000999  -0.002400  -0.000228   0.000000
   49  C  15  X   0.000036  -0.003657  -0.005164  -0.000073   0.000000
   50  C  15  Y   0.000000   0.000063  -0.000248   0.000048   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000367
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.000000   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000006  -0.000782  -0.001076   0.000035   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S  -0.000001   0.000233   0.000455  -0.000004   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     11         12         13         14         15

   11  C   3  S   1.036026
   12  C   3  S  -0.026994   0.412605
   13  C   3  X   0.000000   0.000000   0.312251
   14  C   3  Y   0.000000   0.000000   0.000000   0.335814
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.407588
   16  C   4  S   0.000000   0.000003   0.000001   0.000007   0.000000
   17  C   4  S   0.000003  -0.000636  -0.000118  -0.000879   0.000000
   18  C   4  X   0.000001  -0.000118  -0.000021  -0.000411   0.000000
   19  C   4  Y   0.000007  -0.000879  -0.000411  -0.000809   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.001821
   21  C   5  S   0.000000  -0.001241  -0.003583  -0.000107   0.000000
   22  C   5  S  -0.001237   0.016987   0.056152   0.001991   0.000000
   23  C   5  X  -0.003521   0.055284   0.072832   0.003310   0.000000
   24  C   5  Y  -0.000075   0.000946   0.002987  -0.001316   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.056936
   26  C   6  S   0.000000   0.000017   0.000002   0.000055   0.000000
   27  C   6  S   0.000017  -0.001552  -0.000129  -0.004422   0.000000
   28  C   6  X   0.000001  -0.000101   0.000166   0.000114   0.000000
   29  C   6  Y   0.000053  -0.004051  -0.000425  -0.006096   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.000602
   31  H   7  S  -0.003412   0.072947   0.015768   0.111954   0.000000
   32  H   8  S   0.000000   0.000007   0.000002   0.000006   0.000000
   33  H   9  S   0.000082  -0.005336  -0.007010  -0.000975   0.000000
   34  H  10  S  -0.000001   0.000215   0.000093   0.000412   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000025   0.000074   0.000010   0.000000
   37  C  11  X   0.000000   0.000067   0.000148   0.000020   0.000000
   38  C  11  Y   0.000000   0.000018   0.000035   0.000002   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000008
   40  C  12  S   0.000000   0.000014   0.000035   0.000001   0.000000
   41  C  12  S   0.000014  -0.001811  -0.003395  -0.000091   0.000000
   42  C  12  X   0.000033  -0.002948  -0.003842  -0.000773   0.000000
   43  C  12  Y   0.000006  -0.000608  -0.000423  -0.000010   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000779
   45  H  13  S   0.000000  -0.000003  -0.000005  -0.000001   0.000000
   46  H  14  S   0.000009  -0.000974  -0.001108   0.000043   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000001   0.000002   0.000000   0.000000
   49  C  15  X   0.000000   0.000000   0.000001   0.000000   0.000000
   50  C  15  Y   0.000000   0.000000   0.000001   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000036   0.000066   0.000018   0.000000
   54  C  16  X   0.000000   0.000078   0.000095   0.000046   0.000000
   55  C  16  Y   0.000000   0.000026   0.000041   0.000006   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000058
   57  H  17  S   0.000000   0.000000  -0.000003   0.000000   0.000000
   58  H  18  S   0.000000  -0.000001   0.000001   0.000004   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.000002  -0.000004  -0.000001   0.000000

                     16         17         18         19         20

   16  C   4  S   1.036026
   17  C   4  S  -0.026994   0.412605
   18  C   4  X   0.000000   0.000000   0.312251
   19  C   4  Y   0.000000   0.000000   0.000000   0.335814
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.407588
   21  C   5  S   0.000000   0.000017   0.000002   0.000055   0.000000
   22  C   5  S   0.000017  -0.001552  -0.000129  -0.004422   0.000000
   23  C   5  X   0.000001  -0.000101   0.000166   0.000114   0.000000
   24  C   5  Y   0.000053  -0.004051  -0.000425  -0.006096   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.000602
   26  C   6  S   0.000000  -0.001241  -0.003583  -0.000107   0.000000
   27  C   6  S  -0.001237   0.016987   0.056152   0.001991   0.000000
   28  C   6  X  -0.003521   0.055284   0.072832   0.003310   0.000000
   29  C   6  Y  -0.000075   0.000946   0.002987  -0.001316   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.056936
   31  H   7  S   0.000000   0.000007   0.000002   0.000006   0.000000
   32  H   8  S  -0.003412   0.072947   0.015768   0.111954   0.000000
   33  H   9  S  -0.000001   0.000215   0.000093   0.000412   0.000000
   34  H  10  S   0.000082  -0.005336  -0.007010  -0.000975   0.000000
   35  C  11  S   0.000000   0.000014   0.000035   0.000001   0.000000
   36  C  11  S   0.000014  -0.001811  -0.003395  -0.000091   0.000000
   37  C  11  X   0.000033  -0.002948  -0.003842  -0.000773   0.000000
   38  C  11  Y   0.000006  -0.000608  -0.000423  -0.000010   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000779
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000025   0.000074   0.000010   0.000000
   42  C  12  X   0.000000   0.000067   0.000148   0.000020   0.000000
   43  C  12  Y   0.000000   0.000018   0.000035   0.000002   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000008
   45  H  13  S   0.000009  -0.000974  -0.001108   0.000043   0.000000
   46  H  14  S   0.000000  -0.000003  -0.000005  -0.000001   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000036   0.000066   0.000018   0.000000
   49  C  15  X   0.000000   0.000078   0.000095   0.000046   0.000000
   50  C  15  Y   0.000000   0.000026   0.000041   0.000006   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000058
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000001   0.000002   0.000000   0.000000
   54  C  16  X   0.000000   0.000000   0.000001   0.000000   0.000000
   55  C  16  Y   0.000000   0.000000   0.000001   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000  -0.000001   0.000001   0.000004   0.000000
   58  H  18  S   0.000000   0.000000  -0.000003   0.000000   0.000000
   59  H  19  S   0.000000  -0.000002  -0.000004  -0.000001   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     21         22         23         24         25

   21  C   5  S   1.034829
   22  C   5  S  -0.025578   0.389255
   23  C   5  X   0.000000   0.000000   0.304230
   24  C   5  Y   0.000000   0.000000   0.000000   0.306438
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.394443
   26  C   6  S   0.000000   0.000003   0.000003   0.000004   0.000000
   27  C   6  S   0.000003  -0.000673  -0.000367  -0.000583   0.000000
   28  C   6  X   0.000003  -0.000367   0.000155  -0.000832   0.000000
   29  C   6  Y   0.000004  -0.000583  -0.000832  -0.000029   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.001783
   31  H   7  S   0.000074  -0.004838  -0.004935  -0.002688   0.000000
   32  H   8  S  -0.000001   0.000223   0.000000   0.000477   0.000000
   33  H   9  S  -0.003523   0.071125   0.049735   0.080887   0.000000
   34  H  10  S   0.000000   0.000006   0.000006   0.000002   0.000000
   35  C  11  S   0.000000   0.000009   0.000019   0.000010   0.000000
   36  C  11  S   0.000009  -0.001031  -0.001862  -0.000819   0.000000
   37  C  11  X   0.000019  -0.001727  -0.001574  -0.001720   0.000000
   38  C  11  Y   0.000014  -0.001430  -0.000949  -0.000662   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000699
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000035   0.000104  -0.000002   0.000000
   42  C  12  X   0.000000   0.000089   0.000206  -0.000004   0.000000
   43  C  12  Y   0.000000   0.000001   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000007
   45  H  13  S  -0.000001   0.000173   0.000102   0.000258   0.000000
   46  H  14  S   0.000000   0.000004   0.000008  -0.000001   0.000000
   47  C  15  S   0.000000   0.000001   0.000002   0.000000   0.000000
   48  C  15  S   0.000001  -0.000194  -0.000320  -0.000014   0.000000
   49  C  15  X   0.000001  -0.000315  -0.000375  -0.000027   0.000000
   50  C  15  Y   0.000000  -0.000028  -0.000085  -0.000051   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000428
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   54  C  16  X   0.000000  -0.000001  -0.000002   0.000000   0.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000002  -0.000138  -0.000176  -0.000082   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000   0.000003   0.000007  -0.000004   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     26         27         28         29         30

   26  C   6  S   1.034829
   27  C   6  S  -0.025578   0.389255
   28  C   6  X   0.000000   0.000000   0.304230
   29  C   6  Y   0.000000   0.000000   0.000000   0.306438
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.394443
   31  H   7  S  -0.000001   0.000223   0.000000   0.000477   0.000000
   32  H   8  S   0.000074  -0.004838  -0.004935  -0.002688   0.000000
   33  H   9  S   0.000000   0.000006   0.000006   0.000002   0.000000
   34  H  10  S  -0.003523   0.071125   0.049735   0.080887   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000035   0.000104  -0.000002   0.000000
   37  C  11  X   0.000000   0.000089   0.000206  -0.000004   0.000000
   38  C  11  Y   0.000000   0.000001   0.000000   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000007
   40  C  12  S   0.000000   0.000009   0.000019   0.000010   0.000000
   41  C  12  S   0.000009  -0.001031  -0.001862  -0.000819   0.000000
   42  C  12  X   0.000019  -0.001727  -0.001574  -0.001720   0.000000
   43  C  12  Y   0.000014  -0.001430  -0.000949  -0.000662   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000699
   45  H  13  S   0.000000   0.000004   0.000008  -0.000001   0.000000
   46  H  14  S  -0.000001   0.000173   0.000102   0.000258   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   49  C  15  X   0.000000  -0.000001  -0.000002   0.000000   0.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000001   0.000002   0.000000   0.000000
   53  C  16  S   0.000001  -0.000194  -0.000320  -0.000014   0.000000
   54  C  16  X   0.000001  -0.000315  -0.000375  -0.000027   0.000000
   55  C  16  Y   0.000000  -0.000028  -0.000085  -0.000051   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000428
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000002  -0.000138  -0.000176  -0.000082   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000   0.000003   0.000007  -0.000004   0.000000

                     31         32         33         34         35

   31  H   7  S   0.261608
   32  H   8  S   0.000001   0.261608
   33  H   9  S  -0.002046  -0.000017   0.303592
   34  H  10  S  -0.000017  -0.002046   0.000001   0.303592
   35  C  11  S   0.000000   0.000009   0.000005   0.000000   1.035059
   36  C  11  S  -0.000002  -0.000905  -0.000574  -0.000002  -0.025809
   37  C  11  X  -0.000004  -0.001018  -0.000506  -0.000006   0.000000
   38  C  11  Y  -0.000001  -0.000079  -0.000445   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.000009   0.000000   0.000000   0.000005   0.000000
   41  C  12  S  -0.000905  -0.000002  -0.000002  -0.000574   0.000000
   42  C  12  X  -0.001018  -0.000004  -0.000006  -0.000506   0.000000
   43  C  12  Y  -0.000079  -0.000001   0.000000  -0.000445   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000000   0.000253   0.000013  -0.000001  -0.003435
   46  H  14  S   0.000253   0.000000  -0.000001   0.000013   0.000000
   47  C  15  S   0.000000   0.000000   0.000002   0.000000   0.000000
   48  C  15  S   0.000000   0.000006  -0.000172   0.000000  -0.001671
   49  C  15  X   0.000000   0.000012   0.000115   0.000000  -0.002682
   50  C  15  Y   0.000000   0.000002  -0.000245   0.000000  -0.002010
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000002   0.000000
   53  C  16  S   0.000006   0.000000   0.000000  -0.000172   0.000000
   54  C  16  X   0.000012   0.000000   0.000000   0.000115   0.000000
   55  C  16  Y   0.000002   0.000000   0.000000  -0.000245   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000001   0.000001  -0.000258   0.000000   0.000071
   58  H  18  S   0.000001   0.000001   0.000000  -0.000258   0.000000
   59  H  19  S   0.000000  -0.000001  -0.000008   0.000000   0.000095
   60  H  20  S  -0.000001   0.000000   0.000000  -0.000008   0.000000

                     36         37         38         39         40

   36  C  11  S   0.392324
   37  C  11  X   0.000000   0.274735
   38  C  11  Y   0.000000   0.000000   0.328252
   39  C  11  Z   0.000000   0.000000   0.000000   0.407454
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   1.035059
   41  C  12  S   0.000000   0.000000   0.000000   0.000000  -0.025809
   42  C  12  X   0.000000   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.072268   0.006079   0.123117   0.000000   0.000000
   46  H  14  S   0.000000   0.000000   0.000000   0.000000  -0.003435
   47  C  15  S  -0.001674  -0.002346  -0.002204   0.000000   0.000000
   48  C  15  S   0.020284   0.028947   0.029879   0.000000   0.000000
   49  C  15  X   0.036829   0.007793   0.035171   0.000000   0.000000
   50  C  15  Y   0.026395   0.031025   0.000995   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.095748   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000   0.000000   0.000000  -0.001671
   54  C  16  X   0.000000   0.000000   0.000000   0.000000  -0.002682
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000  -0.002010
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.003746  -0.001083  -0.007781   0.000000   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000071
   59  H  19  S  -0.005478  -0.006289  -0.000307   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000095

                     41         42         43         44         45

   41  C  12  S   0.392324
   42  C  12  X   0.000000   0.274735
   43  C  12  Y   0.000000   0.000000   0.328252
   44  C  12  Z   0.000000   0.000000   0.000000   0.407454
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.281182
   46  H  14  S   0.072268   0.006079   0.123117   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000094
   48  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.005365
   49  C  15  X   0.000000   0.000000   0.000000   0.000000  -0.000522
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000  -0.007987
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.001674  -0.002346  -0.002204   0.000000   0.000000
   53  C  16  S   0.020284   0.028947   0.029879   0.000000   0.000000
   54  C  16  X   0.036829   0.007793   0.035171   0.000000   0.000000
   55  C  16  Y   0.026395   0.031025   0.000995   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.095748   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.001030
   58  H  18  S  -0.003746  -0.001083  -0.007781   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000  -0.002754
   60  H  20  S  -0.005478  -0.006289  -0.000307   0.000000   0.000000

                     46         47         48         49         50

   46  H  14  S   0.281182
   47  C  15  S   0.000000   1.035973
   48  C  15  S   0.000000  -0.026546   0.402242
   49  C  15  X   0.000000   0.000000   0.000000   0.324215
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.318953
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000094   0.000000   0.000000   0.000000   0.000000
   53  C  16  S  -0.005365   0.000000   0.000000   0.000000   0.000000
   54  C  16  X  -0.000522   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.007987   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000  -0.003367   0.068359   0.004011   0.126527
   58  H  18  S   0.001030   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000  -0.003455   0.072444   0.116147   0.012031
   60  H  20  S  -0.002754   0.000000   0.000000   0.000000   0.000000

                     51         52         53         54         55

   51  C  15  Z   0.381503
   52  C  16  S   0.000000   1.035973
   53  C  16  S   0.000000  -0.026546   0.402242
   54  C  16  X   0.000000   0.000000   0.000000   0.324215
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.318953
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000  -0.003367   0.068359   0.004011   0.126527
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.003455   0.072444   0.116147   0.012031

                     56         57         58         59         60

   56  C  16  Z   0.381503
   57  H  17  S   0.000000   0.283362
   58  H  18  S   0.000000   0.000000   0.283362
   59  H  19  S   0.000000  -0.011143   0.000000   0.270306
   60  H  20  S   0.000000   0.000000  -0.011143   0.000000   0.270306

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.                    LOW.POP.
    1 C             3.039309                     3.026720
    2 C             3.039309                     3.026720
    3 C             3.086078                     3.059980
    4 C             3.086078                     3.059980
    5 C             3.019226                     3.008761
    6 C             3.019226                     3.008761
    7 H             0.431789                     0.456984
    8 H             0.431789                     0.456984
    9 H             0.473021                     0.487537
   10 H             0.473021                     0.487537
   11 C             3.030831                     3.016877
   12 C             3.030831                     3.016877
   13 H             0.449208                     0.469991
   14 H             0.449208                     0.469991
   15 C             3.074498                     3.037148
   16 C             3.074498                     3.037148
   17 H             0.453770                     0.472391
   18 H             0.453770                     0.472391
   19 H             0.442270                     0.463612
   20 H             0.442270                     0.463612

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

                      1          2          3          4          5

    1  C   1  S   1.036585
    2  C   1  S  -0.028258   0.437652
    3  C   1  X   0.000000   0.000000   0.273924
    4  C   1  Y   0.000000   0.000000   0.000000   0.253270
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.382533
    6  C   2  S   0.000000   0.000003   0.000007   0.000000   0.000000
    7  C   2  S   0.000003  -0.000679  -0.000959  -0.000020   0.000000
    8  C   2  X   0.000007  -0.000959  -0.004656   0.000469   0.000000
    9  C   2  Y   0.000000  -0.000020   0.000469   0.000130   0.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000  -0.001534
   11  C   3  S   0.000000  -0.001056  -0.001360  -0.001853   0.000000
   12  C   3  S  -0.001058   0.011581   0.023144   0.030133   0.000000
   13  C   3  X  -0.001314   0.021934   0.000363   0.015198   0.000000
   14  C   3  Y  -0.001924   0.032836   0.019789   0.009834   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.051778
   16  C   4  S   0.000000   0.000009   0.000032   0.000016   0.000000
   17  C   4  S   0.000009  -0.000473  -0.002674  -0.000998   0.000000
   18  C   4  X   0.000029  -0.002093   0.001837  -0.005748   0.000000
   19  C   4  Y   0.000019  -0.001519  -0.004480   0.000494   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.000975
   21  C   5  S   0.000000   0.000013   0.000031   0.000003   0.000000
   22  C   5  S   0.000013  -0.001007  -0.002961  -0.000244   0.000000
   23  C   5  X   0.000050  -0.004225  -0.000830   0.000611   0.000000
   24  C   5  Y   0.000005  -0.000668   0.001812  -0.000165   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.000877
   26  C   6  S   0.000000  -0.001132  -0.000547  -0.002844   0.000000
   27  C   6  S  -0.001149   0.015037   0.008339   0.046164   0.000000
   28  C   6  X  -0.000458   0.006659   0.004590   0.025600   0.000000
   29  C   6  Y  -0.003017   0.048315   0.023300   0.042707   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.051792
   31  H   7  S   0.000075  -0.005421   0.000370  -0.005263   0.000000
   32  H   8  S  -0.000001   0.000198   0.000304   0.000180   0.000000
   33  H   9  S  -0.000001   0.000257  -0.000261  -0.000096   0.000000
   34  H  10  S   0.000070  -0.004541   0.000488  -0.000241   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000  -0.000001   0.000011  -0.000002   0.000000
   37  C  11  X   0.000000   0.000001   0.000063  -0.000009   0.000000
   38  C  11  Y   0.000000   0.000000   0.000001   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000002
   40  C  12  S   0.000000  -0.000810  -0.002107  -0.000130   0.000000
   41  C  12  S  -0.000765   0.014638   0.038888   0.002532   0.000000
   42  C  12  X  -0.002435   0.052491   0.054627   0.008089   0.000000
   43  C  12  Y  -0.000118   0.003037   0.005330  -0.002155   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.011642
   45  H  13  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   46  H  14  S   0.000077  -0.005891  -0.005307  -0.002788   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   49  C  15  X   0.000000   0.000000  -0.000002   0.000000   0.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000011   0.000028   0.000000   0.000000
   53  C  16  S   0.000008  -0.000927  -0.002081  -0.000118   0.000000
   54  C  16  X   0.000037  -0.003708  -0.003009   0.000627   0.000000
   55  C  16  Y   0.000000   0.000044  -0.000017  -0.000086   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000352
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000006  -0.000765  -0.000973   0.000091   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S  -0.000001   0.000239   0.000320  -0.000016   0.000000

                      6          7          8          9         10

    6  C   2  S   1.036585
    7  C   2  S  -0.028258   0.437652
    8  C   2  X   0.000000   0.000000   0.273924
    9  C   2  Y   0.000000   0.000000   0.000000   0.253270
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.382533
   11  C   3  S   0.000000   0.000009   0.000032   0.000016   0.000000
   12  C   3  S   0.000009  -0.000473  -0.002674  -0.000998   0.000000
   13  C   3  X   0.000029  -0.002093   0.001837  -0.005748   0.000000
   14  C   3  Y   0.000019  -0.001519  -0.004480   0.000494   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000  -0.000975
   16  C   4  S   0.000000  -0.001056  -0.001360  -0.001853   0.000000
   17  C   4  S  -0.001058   0.011581   0.023144   0.030133   0.000000
   18  C   4  X  -0.001314   0.021934   0.000363   0.015198   0.000000
   19  C   4  Y  -0.001924   0.032836   0.019789   0.009834   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.051778
   21  C   5  S   0.000000  -0.001132  -0.000547  -0.002844   0.000000
   22  C   5  S  -0.001149   0.015037   0.008339   0.046164   0.000000
   23  C   5  X  -0.000458   0.006659   0.004590   0.025600   0.000000
   24  C   5  Y  -0.003017   0.048315   0.023300   0.042707   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.051792
   26  C   6  S   0.000000   0.000013   0.000031   0.000003   0.000000
   27  C   6  S   0.000013  -0.001007  -0.002961  -0.000244   0.000000
   28  C   6  X   0.000050  -0.004225  -0.000830   0.000611   0.000000
   29  C   6  Y   0.000005  -0.000668   0.001812  -0.000165   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.000877
   31  H   7  S  -0.000001   0.000198   0.000304   0.000180   0.000000
   32  H   8  S   0.000075  -0.005421   0.000370  -0.005263   0.000000
   33  H   9  S   0.000070  -0.004541   0.000488  -0.000241   0.000000
   34  H  10  S  -0.000001   0.000257  -0.000261  -0.000096   0.000000
   35  C  11  S   0.000000  -0.000810  -0.002107  -0.000130   0.000000
   36  C  11  S  -0.000765   0.014638   0.038888   0.002532   0.000000
   37  C  11  X  -0.002435   0.052491   0.054627   0.008089   0.000000
   38  C  11  Y  -0.000118   0.003037   0.005330  -0.002155   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.011642
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000  -0.000001   0.000011  -0.000002   0.000000
   42  C  12  X   0.000000   0.000001   0.000063  -0.000009   0.000000
   43  C  12  Y   0.000000   0.000000   0.000001   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000002
   45  H  13  S   0.000077  -0.005891  -0.005307  -0.002788   0.000000
   46  H  14  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   47  C  15  S   0.000000   0.000011   0.000028   0.000000   0.000000
   48  C  15  S   0.000008  -0.000927  -0.002081  -0.000118   0.000000
   49  C  15  X   0.000037  -0.003708  -0.003009   0.000627   0.000000
   50  C  15  Y   0.000000   0.000044  -0.000017  -0.000086   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000352
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.000000   0.000000  -0.000002   0.000000   0.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000006  -0.000765  -0.000973   0.000091   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S  -0.000001   0.000239   0.000320  -0.000016   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     11         12         13         14         15

   11  C   3  S   1.036617
   12  C   3  S  -0.027758   0.425505
   13  C   3  X   0.000000   0.000000   0.224836
   14  C   3  Y   0.000000   0.000000   0.000000   0.290479
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.400862
   16  C   4  S   0.000000   0.000005   0.000000   0.000010   0.000000
   17  C   4  S   0.000005  -0.001023  -0.000043  -0.001368   0.000000
   18  C   4  X   0.000000  -0.000043   0.000045   0.000851   0.000000
   19  C   4  Y   0.000010  -0.001368   0.000851  -0.003276   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.001831
   21  C   5  S   0.000000  -0.001185  -0.003257  -0.000131   0.000000
   22  C   5  S  -0.001163   0.014107   0.051493   0.002066   0.000000
   23  C   5  X  -0.003637   0.058376   0.055395   0.006904   0.000000
   24  C   5  Y  -0.000042  -0.000055   0.006874   0.007619   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.056872
   26  C   6  S   0.000000   0.000016  -0.000001   0.000042   0.000000
   27  C   6  S   0.000016  -0.001407   0.000020  -0.003593   0.000000
   28  C   6  X  -0.000001  -0.000014  -0.001107   0.001203   0.000000
   29  C   6  Y   0.000057  -0.004765   0.000577  -0.002821   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.000490
   31  H   7  S  -0.003520   0.075066   0.020166   0.103279   0.000000
   32  H   8  S   0.000000   0.000012  -0.000026   0.000068   0.000000
   33  H   9  S   0.000091  -0.006129   0.001336   0.001371   0.000000
   34  H  10  S  -0.000001   0.000218  -0.000133  -0.000113   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000030   0.000024   0.000032   0.000000
   37  C  11  X   0.000000   0.000086  -0.000068   0.000124   0.000000
   38  C  11  Y   0.000000   0.000018   0.000027   0.000003   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000007
   40  C  12  S   0.000000   0.000015   0.000021  -0.000002   0.000000
   41  C  12  S   0.000015  -0.001981  -0.002157   0.000164   0.000000
   42  C  12  X   0.000033  -0.003321   0.000620   0.000397   0.000000
   43  C  12  Y   0.000005  -0.000554  -0.000378  -0.000025   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000885
   45  H  13  S   0.000000  -0.000003  -0.000004  -0.000002   0.000000
   46  H  14  S   0.000009  -0.000882  -0.001262   0.000052   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000001   0.000005   0.000000   0.000000
   49  C  15  X   0.000000  -0.000001   0.000024  -0.000004   0.000000
   50  C  15  Y   0.000000   0.000001  -0.000001   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000039   0.000044   0.000012   0.000000
   54  C  16  X   0.000000   0.000080  -0.000053  -0.000011   0.000000
   55  C  16  Y   0.000000   0.000027   0.000005  -0.000001   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000057
   57  H  17  S   0.000000   0.000000   0.000001   0.000000   0.000000
   58  H  18  S   0.000000   0.000000  -0.000001   0.000003   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.000003   0.000004   0.000000   0.000000

                     16         17         18         19         20

   16  C   4  S   1.036617
   17  C   4  S  -0.027758   0.425505
   18  C   4  X   0.000000   0.000000   0.224836
   19  C   4  Y   0.000000   0.000000   0.000000   0.290479
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.400862
   21  C   5  S   0.000000   0.000016  -0.000001   0.000042   0.000000
   22  C   5  S   0.000016  -0.001407   0.000020  -0.003593   0.000000
   23  C   5  X  -0.000001  -0.000014  -0.001107   0.001203   0.000000
   24  C   5  Y   0.000057  -0.004765   0.000577  -0.002821   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.000490
   26  C   6  S   0.000000  -0.001185  -0.003257  -0.000131   0.000000
   27  C   6  S  -0.001163   0.014107   0.051493   0.002066   0.000000
   28  C   6  X  -0.003637   0.058376   0.055395   0.006904   0.000000
   29  C   6  Y  -0.000042  -0.000055   0.006874   0.007619   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.056872
   31  H   7  S   0.000000   0.000012  -0.000026   0.000068   0.000000
   32  H   8  S  -0.003520   0.075066   0.020166   0.103279   0.000000
   33  H   9  S  -0.000001   0.000218  -0.000133  -0.000113   0.000000
   34  H  10  S   0.000091  -0.006129   0.001336   0.001371   0.000000
   35  C  11  S   0.000000   0.000015   0.000021  -0.000002   0.000000
   36  C  11  S   0.000015  -0.001981  -0.002157   0.000164   0.000000
   37  C  11  X   0.000033  -0.003321   0.000620   0.000397   0.000000
   38  C  11  Y   0.000005  -0.000554  -0.000378  -0.000025   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000885
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000030   0.000024   0.000032   0.000000
   42  C  12  X   0.000000   0.000086  -0.000068   0.000124   0.000000
   43  C  12  Y   0.000000   0.000018   0.000027   0.000003   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000007
   45  H  13  S   0.000009  -0.000882  -0.001262   0.000052   0.000000
   46  H  14  S   0.000000  -0.000003  -0.000004  -0.000002   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000039   0.000044   0.000012   0.000000
   49  C  15  X   0.000000   0.000080  -0.000053  -0.000011   0.000000
   50  C  15  Y   0.000000   0.000027   0.000005  -0.000001   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000057
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000001   0.000005   0.000000   0.000000
   54  C  16  X   0.000000  -0.000001   0.000024  -0.000004   0.000000
   55  C  16  Y   0.000000   0.000001  -0.000001   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.000000  -0.000001   0.000003   0.000000
   58  H  18  S   0.000000   0.000000   0.000001   0.000000   0.000000
   59  H  19  S   0.000000  -0.000003   0.000004   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     21         22         23         24         25

   21  C   5  S   1.036362
   22  C   5  S  -0.027484   0.421334
   23  C   5  X   0.000000   0.000000   0.279068
   24  C   5  Y   0.000000   0.000000   0.000000   0.303434
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.409317
   26  C   6  S   0.000000   0.000003   0.000005   0.000007   0.000000
   27  C   6  S   0.000003  -0.000556  -0.000575  -0.000745   0.000000
   28  C   6  X   0.000005  -0.000575  -0.000830  -0.002081   0.000000
   29  C   6  Y   0.000007  -0.000745  -0.002081  -0.001214   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.001780
   31  H   7  S   0.000081  -0.005091  -0.006113  -0.001736   0.000000
   32  H   8  S  -0.000001   0.000193   0.000000   0.000316   0.000000
   33  H   9  S  -0.003549   0.076441   0.031666   0.061812   0.000000
   34  H  10  S   0.000000   0.000020   0.000126   0.000130   0.000000
   35  C  11  S   0.000000   0.000009   0.000009   0.000014   0.000000
   36  C  11  S   0.000009  -0.001047  -0.000945  -0.001132   0.000000
   37  C  11  X   0.000023  -0.001937   0.000682  -0.003071   0.000000
   38  C  11  Y   0.000013  -0.001363  -0.000814  -0.000641   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000843
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000033   0.000061  -0.000008   0.000000
   42  C  12  X   0.000000   0.000073  -0.000014  -0.000040   0.000000
   43  C  12  Y   0.000000   0.000001   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000007
   45  H  13  S  -0.000001   0.000176   0.000091   0.000260   0.000000
   46  H  14  S   0.000000   0.000005   0.000017  -0.000001   0.000000
   47  C  15  S   0.000000   0.000001   0.000003   0.000000   0.000000
   48  C  15  S   0.000001  -0.000199  -0.000513   0.000009   0.000000
   49  C  15  X   0.000001  -0.000241  -0.001165   0.000118   0.000000
   50  C  15  Y   0.000000  -0.000039   0.000014  -0.000030   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000423
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   54  C  16  X   0.000000  -0.000001   0.000001   0.000001   0.000000
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000001  -0.000147  -0.000252  -0.000081   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000   0.000001   0.000035  -0.000008   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000000

                     26         27         28         29         30

   26  C   6  S   1.036362
   27  C   6  S  -0.027484   0.421334
   28  C   6  X   0.000000   0.000000   0.279068
   29  C   6  Y   0.000000   0.000000   0.000000   0.303434
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.409317
   31  H   7  S  -0.000001   0.000193   0.000000   0.000316   0.000000
   32  H   8  S   0.000081  -0.005091  -0.006113  -0.001736   0.000000
   33  H   9  S   0.000000   0.000020   0.000126   0.000130   0.000000
   34  H  10  S  -0.003549   0.076441   0.031666   0.061812   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000033   0.000061  -0.000008   0.000000
   37  C  11  X   0.000000   0.000073  -0.000014  -0.000040   0.000000
   38  C  11  Y   0.000000   0.000001   0.000000   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000007
   40  C  12  S   0.000000   0.000009   0.000009   0.000014   0.000000
   41  C  12  S   0.000009  -0.001047  -0.000945  -0.001132   0.000000
   42  C  12  X   0.000023  -0.001937   0.000682  -0.003071   0.000000
   43  C  12  Y   0.000013  -0.001363  -0.000814  -0.000641   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000843
   45  H  13  S   0.000000   0.000005   0.000017  -0.000001   0.000000
   46  H  14  S  -0.000001   0.000176   0.000091   0.000260   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000000  -0.000001   0.000000   0.000000
   49  C  15  X   0.000000  -0.000001   0.000001   0.000001   0.000000
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000001   0.000003   0.000000   0.000000
   53  C  16  S   0.000001  -0.000199  -0.000513   0.000009   0.000000
   54  C  16  X   0.000001  -0.000241  -0.001165   0.000118   0.000000
   55  C  16  Y   0.000000  -0.000039   0.000014  -0.000030   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000423
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000001  -0.000147  -0.000252  -0.000081   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000   0.000001   0.000035  -0.000008   0.000000

                     31         32         33         34         35

   31  H   7  S   0.260315
   32  H   8  S   0.000000   0.260315
   33  H   9  S  -0.000731   0.000003   0.184358
   34  H  10  S   0.000003  -0.000731  -0.000008   0.184358
   35  C  11  S   0.000000   0.000010   0.000001   0.000000   1.035140
   36  C  11  S  -0.000003  -0.001080  -0.000100   0.000001  -0.025987
   37  C  11  X  -0.000008  -0.001641   0.000450   0.000013   0.000000
   38  C  11  Y  -0.000001  -0.000108  -0.000341   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.000010   0.000000   0.000000   0.000001   0.000000
   41  C  12  S  -0.001080  -0.000003   0.000001  -0.000100   0.000000
   42  C  12  X  -0.001641  -0.000008   0.000013   0.000450   0.000000
   43  C  12  Y  -0.000108  -0.000001   0.000000  -0.000341   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000000   0.000378   0.000004  -0.000002  -0.003446
   46  H  14  S   0.000378   0.000000  -0.000002   0.000004   0.000000
   47  C  15  S   0.000000   0.000000   0.000004   0.000000   0.000000
   48  C  15  S   0.000000   0.000009  -0.000356   0.000000  -0.001665
   49  C  15  X   0.000001   0.000030  -0.000794   0.000000  -0.002809
   50  C  15  Y   0.000000   0.000009   0.000057   0.000000  -0.002024
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000004   0.000000
   53  C  16  S   0.000009   0.000000   0.000000  -0.000356   0.000000
   54  C  16  X   0.000030   0.000001   0.000000  -0.000794   0.000000
   55  C  16  Y   0.000009   0.000000   0.000000   0.000057   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000001   0.000001  -0.000326   0.000000   0.000072
   58  H  18  S   0.000001   0.000001   0.000000  -0.000326   0.000000
   59  H  19  S   0.000000  -0.000003   0.000044   0.000000   0.000103
   60  H  20  S  -0.000003   0.000000   0.000000   0.000044   0.000000

                     36         37         38         39         40

   36  C  11  S   0.395221
   37  C  11  X   0.000000   0.230801
   38  C  11  Y   0.000000   0.000000   0.330226
   39  C  11  Z   0.000000   0.000000   0.000000   0.444236
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   1.035140
   41  C  12  S   0.000000   0.000000   0.000000   0.000000  -0.025987
   42  C  12  X   0.000000   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.072652   0.005932   0.123097   0.000000   0.000000
   46  H  14  S   0.000000   0.000000   0.000000   0.000000  -0.003446
   47  C  15  S  -0.001734  -0.002207  -0.002221   0.000000   0.000000
   48  C  15  S   0.020867   0.026864   0.029803   0.000000   0.000000
   49  C  15  X   0.040444   0.006246   0.035989   0.000000   0.000000
   50  C  15  Y   0.027246   0.027838   0.000994   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.095028   0.000000
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000000   0.000000   0.000000  -0.001665
   54  C  16  X   0.000000   0.000000   0.000000   0.000000  -0.002809
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000  -0.002024
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.003868  -0.001177  -0.007848   0.000000   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000072
   59  H  19  S  -0.006233  -0.004374  -0.000383   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000103

                     41         42         43         44         45

   41  C  12  S   0.395221
   42  C  12  X   0.000000   0.230801
   43  C  12  Y   0.000000   0.000000   0.330226
   44  C  12  Z   0.000000   0.000000   0.000000   0.444236
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.283705
   46  H  14  S   0.072652   0.005932   0.123097   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000095
   48  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.005461
   49  C  15  X   0.000000   0.000000   0.000000   0.000000  -0.000565
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000  -0.008036
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.001734  -0.002207  -0.002221   0.000000   0.000000
   53  C  16  S   0.020867   0.026864   0.029803   0.000000   0.000000
   54  C  16  X   0.040444   0.006246   0.035989   0.000000   0.000000
   55  C  16  Y   0.027246   0.027838   0.000994   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.095028   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.001031
   58  H  18  S  -0.003868  -0.001177  -0.007848   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000  -0.002726
   60  H  20  S  -0.006233  -0.004374  -0.000383   0.000000   0.000000

                     46         47         48         49         50

   46  H  14  S   0.283705
   47  C  15  S   0.000000   1.035593
   48  C  15  S   0.000000  -0.026154   0.396217
   49  C  15  X   0.000000   0.000000   0.000000   0.309675
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.312721
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000095   0.000000   0.000000   0.000000   0.000000
   53  C  16  S  -0.005461   0.000000   0.000000   0.000000   0.000000
   54  C  16  X  -0.000565   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.008036   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000  -0.003380   0.068323   0.003842   0.127051
   58  H  18  S   0.001031   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000  -0.003522   0.074252   0.112074   0.012682
   60  H  20  S  -0.002726   0.000000   0.000000   0.000000   0.000000

                     51         52         53         54         55

   51  C  15  Z   0.343800
   52  C  16  S   0.000000   1.035593
   53  C  16  S   0.000000  -0.026154   0.396217
   54  C  16  X   0.000000   0.000000   0.000000   0.309675
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.312721
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000000  -0.003380   0.068323   0.003842   0.127051
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.003522   0.074252   0.112074   0.012682

                     56         57         58         59         60

   56  C  16  Z   0.343800
   57  H  17  S   0.000000   0.288311
   58  H  18  S   0.000000   0.000000   0.288311
   59  H  19  S   0.000000  -0.010844   0.000000   0.264777
   60  H  20  S   0.000000   0.000000  -0.010844   0.000000   0.264777

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.                    LOW.POP.
    1 C             2.910523                     2.897727
    2 C             2.910523                     2.897727
    3 C             2.927028                     2.906910
    4 C             2.927028                     2.906910
    5 C             3.017274                     2.987144
    6 C             3.017274                     2.987144
    7 H             0.430317                     0.453673
    8 H             0.430317                     0.453673
    9 H             0.341240                     0.370819
   10 H             0.341240                     0.370819
   11 C             3.018151                     3.000593
   12 C             3.018151                     3.000593
   13 H             0.451204                     0.471753
   14 H             0.451204                     0.471753
   15 C             3.008774                     2.977535
   16 C             3.008774                     2.977535
   17 H             0.459070                     0.476093
   18 H             0.459070                     0.476093
   19 H             0.436420                     0.457752
   20 H             0.436420                     0.457752

     ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
       ATOM         MULL.POP.                    LOW.POP.
    1 C             0.128786                     0.128993
    2 C             0.128786                     0.128993
    3 C             0.159051                     0.153070
    4 C             0.159051                     0.153070
    5 C             0.001953                     0.021616
    6 C             0.001953                     0.021616
    7 H             0.001472                     0.003311
    8 H             0.001472                     0.003311
    9 H             0.131781                     0.116719
   10 H             0.131781                     0.116719
   11 C             0.012680                     0.016284
   12 C             0.012680                     0.016284
   13 H            -0.001996                    -0.001762
   14 H            -0.001996                    -0.001762
   15 C             0.065724                     0.059612
   16 C             0.065724                     0.059612
   17 H            -0.005300                    -0.003702
   18 H            -0.005300                    -0.003702
   19 H             0.005850                     0.005860
   20 H             0.005850                     0.005860


          ********* ALL ELECTRONS ********

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C   1  S     1.99288     1.98675
              2  C   1  S     1.15179     1.04500
              3  C   1  X     0.92053     0.95653
              4  C   1  Y     0.89134     0.94419
              5  C   1  Z     0.99330     0.99198
              6  C   2  S     1.99288     1.98675
              7  C   2  S     1.15179     1.04500
              8  C   2  X     0.92053     0.95653
              9  C   2  Y     0.89134     0.94419
             10  C   2  Z     0.99330     0.99198
             11  C   3  S     1.99296     1.98718
             12  C   3  S     1.16075     1.03928
             13  C   3  X     0.87084     0.92573
             14  C   3  Y     0.97108     0.99708
             15  C   3  Z     1.01748     1.01762
             16  C   4  S     1.99296     1.98718
             17  C   4  S     1.16075     1.03928
             18  C   4  X     0.87084     0.92573
             19  C   4  Y     0.97108     0.99708
             20  C   4  Z     1.01748     1.01762
             21  C   5  S     1.99284     1.98691
             22  C   5  S     1.14460     1.02807
             23  C   5  X     0.92885     0.97356
             24  C   5  Y     0.95796     0.99466
             25  C   5  Z     1.01225     1.01270
             26  C   6  S     1.99284     1.98691
             27  C   6  S     1.14460     1.02807
             28  C   6  X     0.92885     0.97356
             29  C   6  Y     0.95796     0.99466
             30  C   6  Z     1.01225     1.01270
             31  H   7  S     0.86211     0.91066
             32  H   8  S     0.86211     0.91066
             33  H   9  S     0.81426     0.85836
             34  H  10  S     0.81426     0.85836
             35  C  11  S     1.99283     1.98670
             36  C  11  S     1.12980     1.01865
             37  C  11  X     0.84275     0.90308
             38  C  11  Y     1.02103     1.04870
             39  C  11  Z     1.06258     1.06034
             40  C  12  S     1.99283     1.98670
             41  C  12  S     1.12980     1.01865
             42  C  12  X     0.84275     0.90308
             43  C  12  Y     1.02103     1.04870
             44  C  12  Z     1.06258     1.06034
             45  H  13  S     0.90041     0.94174
             46  H  14  S     0.90041     0.94174
             47  C  15  S     1.99304     1.98734
             48  C  15  S     1.16336     1.02988
             49  C  15  X     1.00856     1.04290
             50  C  15  Y     1.00391     1.03720
             51  C  15  Z     0.91440     0.91736
             52  C  16  S     1.99304     1.98734
             53  C  16  S     1.16336     1.02988
             54  C  16  X     1.00856     1.04290
             55  C  16  Y     1.00391     1.03720
             56  C  16  Z     0.91440     0.91736
             57  H  17  S     0.91284     0.94848
             58  H  18  S     0.91284     0.94848
             59  H  19  S     0.87869     0.92136
             60  H  20  S     0.87869     0.92136

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

             1           2           3           4           5

    1    4.7544424
    2   -0.0130079   4.7544424
    3    0.4570372  -0.0319398   4.7730796
    4   -0.0319398   0.4570372  -0.0132563   4.7730796
    5   -0.0232155   0.5129030   0.5065834  -0.0292189   4.7725866
    6    0.5129030  -0.0232155  -0.0292189   0.5065834  -0.0170265
    7   -0.0225375   0.0013664   0.3922470   0.0000694  -0.0252479
    8    0.0013664  -0.0225375   0.0000694   0.3922470   0.0012077
    9    0.0006009  -0.0170708  -0.0165702   0.0006897   0.3645927
   10   -0.0170708   0.0006009   0.0006897  -0.0165702   0.0002901
   11    0.0000749   0.3830708   0.0006595  -0.0226123  -0.0234273
   12    0.3830708   0.0000749  -0.0226123   0.0006595   0.0005209
   13   -0.0000012  -0.0271788  -0.0000179  -0.0041120   0.0010593
   14   -0.0271788  -0.0000012  -0.0041120  -0.0000179   0.0000327
   15   -0.0000016  -0.0224779   0.0000297   0.0004404  -0.0042971
   16   -0.0224779  -0.0000016   0.0004404   0.0000297  -0.0000027
   17   -0.0000006  -0.0034596  -0.0000023   0.0000053  -0.0008739
   18   -0.0034596  -0.0000006   0.0000053  -0.0000023  -0.0000002
   19    0.0000000   0.0012267  -0.0000002  -0.0000053   0.0000339
   20    0.0012267   0.0000000  -0.0000053  -0.0000002   0.0000000

             6           7           8           9          10

    6    4.7725866
    7    0.0012077   0.5219231
    8   -0.0252479   0.0000010   0.5219231
    9    0.0002901  -0.0027769  -0.0000137   0.4879497
   10    0.3645927  -0.0000137  -0.0027769  -0.0000064   0.4879497
   11    0.0005209  -0.0000195  -0.0048125  -0.0015095   0.0000075
   12   -0.0234273  -0.0048125  -0.0000195   0.0000075  -0.0015095
   13    0.0000327   0.0000004   0.0006313   0.0000172  -0.0000025
   14    0.0010593   0.0006313   0.0000004  -0.0000025   0.0000172
   15   -0.0000027   0.0000009   0.0000677  -0.0013891  -0.0000001
   16   -0.0042971   0.0000677   0.0000009  -0.0000001  -0.0013891
   17   -0.0000002   0.0000026   0.0000014  -0.0005844   0.0000000
   18   -0.0008739   0.0000014   0.0000026   0.0000000  -0.0005844
   19    0.0000000   0.0000000  -0.0000049   0.0000365   0.0000000
   20    0.0000339  -0.0000049   0.0000000   0.0000000   0.0000365

            11          12          13          14          15

   11    4.7698546
   12   -0.0000002   4.7698546
   13    0.3962632   0.0000000   0.5648867
   14    0.0000000   0.3962632   0.0000000   0.5648867
   15    0.5991369   0.0000000  -0.0277477   0.0000000   4.7554936
   16    0.0000000   0.5991369   0.0000000  -0.0277477   0.0000000
   17   -0.0253599   0.0000000   0.0020607   0.0000000   0.3913655
   18    0.0000000  -0.0253599   0.0000000   0.0020607   0.0000000
   19   -0.0228652   0.0000000  -0.0054800   0.0000000   0.3926534
   20    0.0000000  -0.0228652   0.0000000  -0.0054800   0.0000000

            16          17          18          19          20

   16    4.7554936
   17    0.0000000   0.5716726
   18    0.3913655   0.0000000   0.5716726
   19    0.0000000  -0.0219867   0.0000000   0.5350826
   20    0.3926534   0.0000000  -0.0219867   0.0000000   0.5350826

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             5.949831    0.050169         5.924447    0.075553
    2 C             5.949831    0.050169         5.924447    0.075553
    3 C             6.013106   -0.013106         5.966890    0.033110
    4 C             6.013106   -0.013106         5.966890    0.033110
    5 C             6.036500   -0.036500         5.995905    0.004095
    6 C             6.036500   -0.036500         5.995905    0.004095
    7 H             0.862106    0.137894         0.910657    0.089343
    8 H             0.862106    0.137894         0.910657    0.089343
    9 H             0.814260    0.185740         0.858356    0.141644
   10 H             0.814260    0.185740         0.858356    0.141644
   11 C             6.048982   -0.048982         6.017469   -0.017469
   12 C             6.048982   -0.048982         6.017469   -0.017469
   13 H             0.900411    0.099589         0.941744    0.058256
   14 H             0.900411    0.099589         0.941744    0.058256
   15 C             6.083272   -0.083272         6.014683   -0.014683
   16 C             6.083272   -0.083272         6.014683   -0.014683
   17 H             0.912840    0.087160         0.948484    0.051516
   18 H             0.912840    0.087160         0.948484    0.051516
   19 H             0.878691    0.121309         0.921364    0.078636
   20 H             0.878691    0.121309         0.921364    0.078636

          -------------------------------
          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  2.823  0.132        1   3  1.396  1.251        1   6  1.395  1.423
    1  12  1.496  0.971        2   4  1.396  1.251        2   5  1.395  1.423
    2  11  1.496  0.971        3   4  2.755  0.128        3   5  1.382  1.431
    3   7  1.083  0.946        4   6  1.382  1.431        4   8  1.083  0.946
    5   6  2.767  0.125        5   9  1.081  0.848        6  10  1.081  0.848
   11  13  1.084  0.961       11  15  1.314  1.922       12  14  1.084  0.961
   12  16  1.314  1.922       15  17  1.080  0.972       15  19  1.081  0.959
   16  18  1.080  0.972       16  20  1.081  0.959

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.946       3.924       0.022
    2 C                 3.946       3.924       0.022
    3 C                 3.930       3.904       0.026
    4 C                 3.930       3.904       0.026
    5 C                 3.964       3.956       0.008
    6 C                 3.964       3.956       0.008
    7 H                 0.981       0.981       0.000
    8 H                 0.981       0.981       0.000
    9 H                 0.966       0.948       0.017
   10 H                 0.966       0.948       0.017
   11 C                 3.946       3.941       0.005
   12 C                 3.946       3.941       0.005
   13 H                 0.990       0.990       0.000
   14 H                 0.990       0.990       0.000
   15 C                 3.957       3.955       0.002
   16 C                 3.957       3.955       0.002
   17 H                 0.992       0.992       0.000
   18 H                 0.992       0.992       0.000
   19 H                 0.985       0.985       0.000
   20 H                 0.985       0.985       0.000

          ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
          -----------------------------------------

    1  C            6.0    -0.0273637
    2  C            6.0    -0.0273637
    3  C            6.0    -0.0174509
    4  C            6.0    -0.0174509
    5  C            6.0    -0.0442085
    6  C            6.0    -0.0442085
    7  H            1.0     0.0016582
    8  H            1.0     0.0016582
    9  H            1.0     0.0568953
   10  H            1.0     0.0568953
   11  C            6.0    -0.0023378
   12  C            6.0    -0.0023378
   13  H            1.0    -0.0009134
   14  H            1.0    -0.0009134
   15  C            6.0     0.0106714
   16  C            6.0     0.0106714
   17  H            1.0    -0.0019450
   18  H            1.0    -0.0019450
   19  H            1.0     0.0029372
   20  H            1.0     0.0029372

 MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS):
 IELM   = -22132103  IEMW   = -22126613  IDENSA = -22125938  IDENSB = -22124108  LAST   = -22122242

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        1.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000    0.000000    0.000000
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.02 ,  TOTAL =        1.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     92.46%,  TOTAL =     118.00%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        1.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     117.94%
      396900 WORDS OF    DYNAMIC MEMORY USED
      167678 BYTES OF    HEAP MEMORY    USED,       81271 BYTES REMAIN IN USE
 EXECUTION OF FIREFLY TERMINATED NORMALLY 21:04:48  9-MAY-2014