File: dvb_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 20:32:26  9-MAY-2014    

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY NPRINT=3 $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                 =   70
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   35
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   35
 TOTAL NUMBER OF ATOMS               =   20
 THE NUCLEAR REPULSION ENERGY IS      452.1260015068

     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     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 = 09001000     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
          SOSCF 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 =    106.83%,  TOTAL =     341.84%

          ********************
          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 =      0.08 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.08 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     98.74%,  TOTAL =     229.06%

          -------------
          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.   BOTH 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  
 ...... 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 =    102.48%,  TOTAL =     210.89%

          --------------------
          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=        0.01
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    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 =      0.49 ,  TOTAL =        0.7 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.45%,  TOTAL =     133.00%

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

     NUCLEAR ENERGY =       452.1260015068
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=T
     DENSITY CONV=  1.00E-05
     SOSCF WILL OPTIMIZE     875 ORBITAL ROTATIONS, SOGTOL=   0.250
     MEMORY REQUIRED FOR RHF STEP=     37097 WORDS.

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0  -379.453243734  -379.453243734   0.186948683   0.000000000
          ---------------START SECOND ORDER SCF---------------
   2  1  0  -379.771346012    -0.318102278   0.046489357   0.014664341
   3  2  0  -379.777414061    -0.006068048   0.018369849   0.004639799
   4  3  0  -379.777905533    -0.000491473   0.003689362   0.001730090
   5  4  0  -379.777954067    -0.000048533   0.000466558   0.000206444
   6  5  0  -379.777954916    -0.000000849   0.000261512   0.000083700
   7  6  0  -379.777955005    -0.000000089   0.000023612   0.000008528
   8  7  0  -379.777955007    -0.000000002   0.000007324   0.000002191
   9  8  0  -379.777955008     0.000000000   0.000003183   0.000000900

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS =       0.15 SECONDS (       0.02 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS =       0.03 SECONDS (       0.00 SEC/ITER)

 FINAL ENERGY IS     -379.7779550077 AFTER   9 ITERATIONS

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

                      1          2          3          4          5
                  -11.0409   -11.0409   -11.0324   -11.0324   -11.0289
                     BU         AG         BU         AG         BU  
    1  C   1  S   0.701357   0.701441   0.010100   0.010512   0.004797
    2  C   1  S   0.025727   0.025653  -0.003794  -0.003742   0.003069
    3  C   1  X  -0.000870  -0.000645  -0.002946  -0.002934  -0.000363
    4  C   1  Y   0.000032  -0.000011   0.000435   0.000432   0.003524
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.701357   0.701441  -0.010100   0.010512  -0.004797
    7  C   2  S  -0.025727   0.025653   0.003794  -0.003742  -0.003069
    8  C   2  X  -0.000870   0.000645  -0.002946   0.002934  -0.000363
    9  C   2  Y   0.000032   0.000011   0.000435  -0.000432   0.003524
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.008929   0.006333  -0.002639  -0.004590   0.266382
   12  C   3  S  -0.004924  -0.004775  -0.000029  -0.000148   0.004859
   13  C   3  X  -0.002018  -0.002040  -0.000032  -0.000007   0.002677
   14  C   3  Y  -0.002459  -0.002522  -0.000005  -0.000069  -0.000184
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.008929   0.006333   0.002639  -0.004590  -0.266382
   17  C   4  S   0.004924  -0.004775   0.000029  -0.000148  -0.004859
   18  C   4  X  -0.002018   0.002040  -0.000032   0.000007   0.002677
   19  C   4  Y  -0.002459   0.002522  -0.000005   0.000069  -0.000184
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.009176   0.006698   0.001918  -0.004017   0.649157
   22  C   5  S   0.004882  -0.004703  -0.000049  -0.000054   0.022057
   23  C   5  X  -0.001136   0.001157  -0.000006  -0.000025  -0.000542
   24  C   5  Y   0.002947  -0.002988   0.000016  -0.000065   0.000841
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.009176   0.006698  -0.001918  -0.004017  -0.649157
   27  C   6  S  -0.004882  -0.004703   0.000049  -0.000054  -0.022057
   28  C   6  X  -0.001136  -0.001157  -0.000006   0.000025  -0.000542
   29  C   6  Y   0.002947   0.002988   0.000016   0.000065   0.000841
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.000055  -0.000044  -0.000002   0.000001  -0.001689
   32  H   8  S  -0.000055  -0.000044   0.000002   0.000001   0.001689
   33  H   9  S  -0.000048  -0.000046   0.000103  -0.000103  -0.004407
   34  H  10  S   0.000048  -0.000046  -0.000103  -0.000103   0.004407
   35  C  11  S   0.009343  -0.009731  -0.701148   0.701124   0.000875
   36  C  11  S   0.004527  -0.004601  -0.025407   0.025395   0.000167
   37  C  11  X   0.002884  -0.002927   0.000833  -0.000841   0.000087
   38  C  11  Y  -0.000623   0.000631   0.000560  -0.000559   0.000038
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.009343  -0.009731   0.701148   0.701124  -0.000875
   41  C  12  S  -0.004527  -0.004601   0.025407   0.025395  -0.000167
   42  C  12  X   0.002884   0.002927   0.000833   0.000841   0.000087
   43  C  12  Y  -0.000623  -0.000631   0.000560   0.000559   0.000038
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000092   0.000100   0.004901  -0.004900  -0.000024
   46  H  14  S   0.000092   0.000100  -0.004901  -0.004900   0.000024
   47  C  15  S   0.000587  -0.000563  -0.023525   0.023527  -0.000925
   48  C  15  S  -0.000200   0.000203   0.004870  -0.004869  -0.000060
   49  C  15  X  -0.000106   0.000111   0.002408  -0.002407  -0.000045
   50  C  15  Y   0.000040  -0.000040   0.002140  -0.002141   0.000044
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.000587  -0.000563   0.023525   0.023527   0.000925
   53  C  16  S   0.000200   0.000203  -0.004870  -0.004869   0.000060
   54  C  16  X  -0.000106  -0.000111   0.002408   0.002407  -0.000045
   55  C  16  Y   0.000040   0.000040   0.002140   0.002141   0.000044
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000109  -0.000105   0.000085  -0.000085   0.000095
   58  H  18  S  -0.000109  -0.000105  -0.000085  -0.000085  -0.000095
   59  H  19  S   0.000020  -0.000019   0.000068  -0.000067  -0.000014
   60  H  20  S  -0.000020  -0.000019  -0.000068  -0.000067   0.000014

                      6          7          8          9         10
                  -11.0288   -11.0283   -11.0283   -11.0180   -11.0180
                     AG         BU         AG         BU         AG  
    1  C   1  S  -0.007380  -0.010998   0.003746  -0.000242   0.000208
    2  C   1  S  -0.006346  -0.007280   0.003463  -0.000328   0.000327
    3  C   1  X   0.001762   0.002399  -0.001680  -0.000153   0.000150
    4  C   1  Y  -0.002167   0.001058  -0.003143   0.000083  -0.000082
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.007380   0.010998   0.003746   0.000242   0.000208
    7  C   2  S  -0.006346   0.007280   0.003463   0.000328   0.000327
    8  C   2  X  -0.001762   0.002399   0.001680  -0.000153  -0.000150
    9  C   2  Y   0.002167   0.001058   0.003143   0.000083   0.000082
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.196374   0.648924  -0.673497  -0.000259   0.000410
   12  C   3  S   0.002444   0.026151  -0.026222   0.000019  -0.000085
   13  C   3  X   0.003044  -0.001515   0.001188   0.000067  -0.000016
   14  C   3  Y  -0.000411   0.001061  -0.000718   0.000015  -0.000025
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.196374  -0.648924  -0.673497   0.000259   0.000410
   17  C   4  S   0.002444  -0.026151  -0.026222  -0.000019  -0.000085
   18  C   4  X  -0.003044  -0.001515  -0.001188   0.000067   0.000016
   19  C   4  Y   0.000411   0.001061   0.000718   0.000015   0.000025
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.673633  -0.265809   0.195889   0.001157   0.001157
   22  C   5  S   0.023472  -0.014893   0.012007   0.000009   0.000002
   23  C   5  X  -0.000436  -0.003105   0.003278   0.000095   0.000090
   24  C   5  Y   0.000575   0.000074  -0.000279  -0.000005   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.673633   0.265809   0.195889  -0.001157   0.001157
   27  C   6  S   0.023472   0.014893   0.012007  -0.000009   0.000002
   28  C   6  X   0.000436  -0.003105  -0.003278   0.000095  -0.000090
   29  C   6  Y  -0.000575   0.000074   0.000279  -0.000005   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.001376  -0.004504   0.004711   0.000001  -0.000003
   32  H   8  S  -0.001376   0.004504   0.004711  -0.000001  -0.000003
   33  H   9  S  -0.004724   0.001961  -0.001367   0.000046   0.000048
   34  H  10  S  -0.004724  -0.001961  -0.001367  -0.000046   0.000048
   35  C  11  S   0.005324  -0.003367  -0.003370  -0.023159  -0.023157
   36  C  11  S   0.000372  -0.000458  -0.000222  -0.006602  -0.006602
   37  C  11  X   0.000010  -0.000097   0.000024   0.002427   0.002427
   38  C  11  Y  -0.000036   0.000091   0.000038   0.002219   0.002219
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.005324   0.003367  -0.003370   0.023159  -0.023157
   41  C  12  S   0.000372   0.000458  -0.000222   0.006602  -0.006602
   42  C  12  X  -0.000010  -0.000097  -0.000024   0.002427  -0.002427
   43  C  12  Y   0.000036   0.000091  -0.000038   0.002219  -0.002219
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000111   0.000090   0.000066   0.000231   0.000231
   46  H  14  S  -0.000111  -0.000090   0.000066  -0.000231   0.000231
   47  C  15  S  -0.001021   0.000549  -0.000050   0.701215   0.701215
   48  C  15  S  -0.000159   0.000133   0.000071   0.025962   0.025961
   49  C  15  X  -0.000101   0.000077   0.000050   0.000929   0.000928
   50  C  15  Y   0.000017   0.000005   0.000029   0.000897   0.000897
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.001021  -0.000549  -0.000050  -0.701215   0.701215
   53  C  16  S  -0.000159  -0.000133   0.000071  -0.025962   0.025961
   54  C  16  X   0.000101   0.000077  -0.000050   0.000929  -0.000928
   55  C  16  Y  -0.000017   0.000005  -0.000029   0.000897  -0.000897
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000103  -0.000054   0.000038  -0.004838  -0.004838
   58  H  18  S   0.000103   0.000054   0.000038   0.004838  -0.004838
   59  H  19  S  -0.000015   0.000005   0.000002  -0.004862  -0.004862
   60  H  20  S  -0.000015  -0.000005   0.000002   0.004862  -0.004862

                     11         12         13         14         15
                   -1.1066    -1.0317    -0.9884    -0.9609    -0.9227
                     AG         BU         AG         BU         BU  
    1  C   1  S  -0.107072   0.100458  -0.003194  -0.012720  -0.102507
    2  C   1  S   0.271027  -0.264595   0.011365   0.034299   0.279975
    3  C   1  X  -0.043394  -0.028730   0.091719  -0.023209  -0.061762
    4  C   1  Y   0.005835   0.003131  -0.009968  -0.128301   0.019532
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.107072  -0.100458  -0.003194   0.012720   0.102507
    7  C   2  S   0.271027   0.264595   0.011365  -0.034299  -0.279975
    8  C   2  X   0.043394  -0.028730  -0.091719  -0.023209  -0.061762
    9  C   2  Y  -0.005835   0.003131   0.009968  -0.128301   0.019532
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.098105   0.037781   0.043606  -0.132022  -0.043038
   12  C   3  S   0.245768  -0.098331  -0.113628   0.354224   0.117736
   13  C   3  X  -0.015592  -0.057615   0.034199  -0.059369   0.094364
   14  C   3  Y   0.054237  -0.029685  -0.015694   0.002299   0.042500
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.098105  -0.037781   0.043606   0.132022   0.043038
   17  C   4  S   0.245768   0.098331  -0.113628  -0.354224  -0.117736
   18  C   4  X   0.015592  -0.057615  -0.034199  -0.059369   0.094364
   19  C   4  Y  -0.054237  -0.029685   0.015694   0.002299   0.042500
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.097862  -0.042237   0.039448  -0.119566   0.073640
   22  C   5  S   0.245624   0.110560  -0.101946   0.320768  -0.200964
   23  C   5  X   0.032240  -0.044657  -0.043574   0.071568   0.049827
   24  C   5  Y   0.046958   0.045997  -0.002825  -0.030134  -0.060119
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.097862   0.042237   0.039448   0.119566  -0.073640
   27  C   6  S   0.245624  -0.110560  -0.101946  -0.320768   0.200964
   28  C   6  X  -0.032240  -0.044657   0.043574   0.071568   0.049827
   29  C   6  Y  -0.046958   0.045997   0.002825  -0.030134  -0.060119
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.043550  -0.025512  -0.021705   0.098021   0.033800
   32  H   8  S   0.043550   0.025512  -0.021705  -0.098021  -0.033800
   33  H   9  S   0.043645   0.029183  -0.016410   0.089345  -0.054499
   34  H  10  S   0.043645  -0.029183  -0.016410  -0.089345   0.054499
   35  C  11  S  -0.047200  -0.113674  -0.119400   0.000394  -0.051750
   36  C  11  S   0.120457   0.295360   0.313062  -0.001726   0.135511
   37  C  11  X   0.025860   0.001352  -0.062536  -0.017113  -0.129060
   38  C  11  Y  -0.013755  -0.039331  -0.050973  -0.019787  -0.041464
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.047200   0.113674  -0.119400  -0.000394   0.051750
   41  C  12  S   0.120457  -0.295360   0.313062   0.001726  -0.135511
   42  C  12  X  -0.025860   0.001352   0.062536  -0.017113  -0.129060
   43  C  12  Y   0.013755  -0.039331   0.050973  -0.019787  -0.041464
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.023723   0.066332   0.075892  -0.009186   0.037479
   46  H  14  S   0.023723  -0.066332   0.075892   0.009186  -0.037479
   47  C  15  S  -0.024134  -0.083949  -0.118459  -0.012684  -0.105518
   48  C  15  S   0.061012   0.216161   0.309297   0.033031   0.282843
   49  C  15  X   0.019883   0.053185   0.058343   0.005950   0.022839
   50  C  15  Y   0.013108   0.041553   0.053760  -0.000667   0.037558
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.024134   0.083949  -0.118459   0.012684   0.105518
   53  C  16  S   0.061012  -0.216161   0.309297  -0.033031  -0.282843
   54  C  16  X  -0.019883   0.053185  -0.058343   0.005950   0.022839
   55  C  16  Y  -0.013108   0.041553  -0.053760  -0.000667   0.037558
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.013065   0.049398   0.073888   0.012326   0.073864
   58  H  18  S   0.013065  -0.049398   0.073888  -0.012326  -0.073864
   59  H  19  S   0.010104   0.045233   0.074475   0.007662   0.085164
   60  H  20  S   0.010104  -0.045233   0.074475  -0.007662  -0.085164

                     16         17         18         19         20
                   -0.8064    -0.7712    -0.7330    -0.7073    -0.6391
                     AG         AG         BU         AG         AG  
    1  C   1  S  -0.071325   0.054419   0.011377  -0.052380   0.030564
    2  C   1  S   0.207263  -0.160769  -0.031422   0.154023  -0.101361
    3  C   1  X   0.070306  -0.063703   0.137067  -0.140865  -0.131163
    4  C   1  Y  -0.123483  -0.189646  -0.051323  -0.021625   0.050104
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.071325   0.054419  -0.011377  -0.052380   0.030564
    7  C   2  S   0.207263  -0.160769   0.031422   0.154023  -0.101361
    8  C   2  X  -0.070306   0.063703   0.137067   0.140865   0.131163
    9  C   2  Y   0.123483   0.189646  -0.051323   0.021625  -0.050104
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.003951  -0.109071   0.046609   0.006698   0.012109
   12  C   3  S   0.012963   0.319590  -0.140949  -0.024226  -0.046472
   13  C   3  X   0.166795   0.033780  -0.004369   0.090441  -0.140806
   14  C   3  Y   0.035268  -0.077753  -0.006720   0.178459   0.135370
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.003951  -0.109071  -0.046609   0.006698   0.012109
   17  C   4  S   0.012963   0.319590   0.140949  -0.024226  -0.046472
   18  C   4  X  -0.166795  -0.033780  -0.004369  -0.090441   0.140806
   19  C   4  Y  -0.035268   0.077753  -0.006720  -0.178459  -0.135370
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.082108   0.056021  -0.028054   0.050358  -0.017387
   22  C   5  S  -0.233557  -0.165238   0.084123  -0.158428   0.047722
   23  C   5  X  -0.027421   0.174267  -0.076256   0.028709   0.136244
   24  C   5  Y   0.067326  -0.090720   0.036157   0.196104   0.088054
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.082108   0.056021   0.028054   0.050358  -0.017387
   27  C   6  S  -0.233557  -0.165238  -0.084123  -0.158428   0.047722
   28  C   6  X   0.027421  -0.174267  -0.076256  -0.028709  -0.136244
   29  C   6  Y  -0.067326   0.090720   0.036157  -0.196104  -0.088054
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.020182   0.172259  -0.047641  -0.099830  -0.140925
   32  H   8  S   0.020182   0.172259   0.047641  -0.099830  -0.140925
   33  H   9  S  -0.109664  -0.083494   0.050967  -0.171381  -0.096342
   34  H  10  S  -0.109664  -0.083494  -0.050967  -0.171381  -0.096342
   35  C  11  S  -0.051829   0.008526   0.096284   0.059343  -0.037338
   36  C  11  S   0.156281  -0.027948  -0.293391  -0.180511   0.114885
   37  C  11  X   0.129844  -0.079692  -0.044129  -0.000176  -0.183384
   38  C  11  Y   0.079757   0.039993  -0.117388  -0.068712   0.110752
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.051829   0.008526  -0.096284   0.059343  -0.037338
   41  C  12  S   0.156281  -0.027948   0.293391  -0.180511   0.114885
   42  C  12  X  -0.129844   0.079692  -0.044129   0.000176   0.183384
   43  C  12  Y  -0.079757  -0.039993  -0.117388   0.068712  -0.110752
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.082915   0.028825  -0.177532  -0.119064   0.153475
   46  H  14  S   0.082915   0.028825   0.177532  -0.119064   0.153475
   47  C  15  S   0.079135  -0.036411  -0.080652  -0.051992   0.016334
   48  C  15  S  -0.226355   0.107424   0.246605   0.162959  -0.061474
   49  C  15  X   0.036725  -0.046476  -0.093973  -0.082535  -0.007008
   50  C  15  Y   0.033505   0.011857  -0.123137  -0.082723   0.210510
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.079135  -0.036411   0.080652  -0.051992   0.016334
   53  C  16  S  -0.226355   0.107424  -0.246605   0.162959  -0.061474
   54  C  16  X  -0.036725   0.046476  -0.093973   0.082535   0.007008
   55  C  16  Y  -0.033505  -0.011857  -0.123137   0.082723  -0.210510
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.100960   0.024805   0.166345   0.104280  -0.181950
   58  H  18  S  -0.100960   0.024805  -0.166345   0.104280  -0.181950
   59  H  19  S  -0.096621   0.067903   0.130991   0.101384   0.022389
   60  H  20  S  -0.096621   0.067903  -0.130991   0.101384   0.022389

                     21         22         23         24         25
                   -0.6151    -0.5776    -0.5638    -0.5629    -0.5325
                     BU         BU         BU         AG         BU  
    1  C   1  S   0.020252   0.065833  -0.023162  -0.019906  -0.002933
    2  C   1  S  -0.070561  -0.221340   0.076345   0.064171   0.009781
    3  C   1  X  -0.133549   0.014582  -0.146192   0.008071  -0.076729
    4  C   1  Y  -0.129339   0.104353   0.216313  -0.008212  -0.091143
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.020252  -0.065833   0.023162  -0.019906   0.002933
    7  C   2  S   0.070561   0.221340  -0.076345   0.064171  -0.009781
    8  C   2  X  -0.133549   0.014582  -0.146192  -0.008071  -0.076729
    9  C   2  Y  -0.129339   0.104353   0.216313   0.008212  -0.091143
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.019887  -0.046884   0.000530   0.023755  -0.027202
   12  C   3  S   0.066042   0.159391  -0.004915  -0.077898   0.086008
   13  C   3  X   0.188002  -0.059284  -0.115320   0.077019  -0.149279
   14  C   3  Y  -0.008610  -0.227466   0.010174  -0.004805   0.303857
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.019887   0.046884  -0.000530   0.023755   0.027202
   17  C   4  S  -0.066042  -0.159391   0.004915  -0.077898  -0.086008
   18  C   4  X   0.188002  -0.059284  -0.115320  -0.077019  -0.149279
   19  C   4  Y  -0.008610  -0.227466   0.010174   0.004805   0.303857
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.038141   0.044609   0.009782  -0.016982  -0.019193
   22  C   5  S  -0.122775  -0.152729  -0.028862   0.061829   0.060760
   23  C   5  X  -0.107377   0.177499   0.054821  -0.132338   0.225851
   24  C   5  Y   0.098759   0.114395  -0.256746  -0.036313   0.187263
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.038141  -0.044609  -0.009782  -0.016982   0.019193
   27  C   6  S   0.122775   0.152729   0.028862   0.061829  -0.060760
   28  C   6  X  -0.107377   0.177499   0.054821   0.132338   0.225851
   29  C   6  Y   0.098759   0.114395  -0.256746   0.036313   0.187263
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.092372   0.234670  -0.044152  -0.006294  -0.255681
   32  H   8  S  -0.092372  -0.234670   0.044152  -0.006294   0.255681
   33  H   9  S  -0.057949  -0.234899   0.140076   0.112704  -0.220925
   34  H  10  S   0.057949   0.234899  -0.140076   0.112704   0.220925
   35  C  11  S  -0.017264   0.012243  -0.003470   0.025865   0.001659
   36  C  11  S   0.052777  -0.030456   0.019158  -0.071861  -0.002654
   37  C  11  X   0.092672   0.132609   0.174168   0.084459   0.063543
   38  C  11  Y  -0.215742   0.034167   0.035656   0.253832  -0.012706
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.017264  -0.012243   0.003470   0.025865  -0.001659
   41  C  12  S  -0.052777   0.030456  -0.019158  -0.071861   0.002654
   42  C  12  X   0.092672   0.132609   0.174168  -0.084459   0.063543
   43  C  12  Y  -0.215742   0.034167   0.035656  -0.253832  -0.012706
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.156524  -0.024607   0.009339   0.153393  -0.013019
   46  H  14  S   0.156524   0.024607  -0.009339   0.153393   0.013019
   47  C  15  S   0.008667  -0.010347   0.001420   0.003753  -0.003618
   48  C  15  S  -0.032924   0.044191   0.006407   0.003402   0.015192
   49  C  15  X   0.215671  -0.118793   0.046392  -0.337775   0.005045
   50  C  15  Y  -0.080836  -0.087941  -0.246774  -0.019342  -0.076215
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.008667   0.010347  -0.001420   0.003753   0.003618
   53  C  16  S   0.032924  -0.044191  -0.006407   0.003402  -0.015192
   54  C  16  X   0.215671  -0.118793   0.046392   0.337775   0.005045
   55  C  16  Y  -0.080836  -0.087941  -0.246774   0.019342  -0.076215
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.069487   0.058531   0.215182  -0.019860   0.058797
   58  H  18  S  -0.069487  -0.058531  -0.215182  -0.019860  -0.058797
   59  H  19  S  -0.187590   0.090942  -0.095505   0.264585  -0.016418
   60  H  20  S   0.187590  -0.090942   0.095505   0.264585   0.016418

                     26         27         28         29         30
                   -0.5074    -0.4981    -0.4773    -0.4487    -0.4259
                     BU         AG         AU         BU         AG  
    1  C   1  S   0.002963  -0.024311   0.000000   0.011889  -0.000016
    2  C   1  S  -0.011397   0.085701   0.000000  -0.052312   0.006472
    3  C   1  X  -0.170440  -0.012383   0.000000  -0.249690   0.194284
    4  C   1  Y  -0.173118   0.080018   0.000000   0.085464   0.256898
    5  C   1  Z   0.000000   0.000000  -0.328886   0.000000   0.000000
    6  C   2  S  -0.002963  -0.024311   0.000000  -0.011889  -0.000016
    7  C   2  S   0.011397   0.085701   0.000000   0.052312   0.006472
    8  C   2  X  -0.170440   0.012383   0.000000  -0.249690  -0.194284
    9  C   2  Y  -0.173118  -0.080018   0.000000   0.085464  -0.256898
   10  C   2  Z   0.000000   0.000000  -0.328886   0.000000   0.000000
   11  C   3  S  -0.016610  -0.004449   0.000000  -0.008849   0.007144
   12  C   3  S   0.058883   0.023116   0.000000   0.027862  -0.020274
   13  C   3  X   0.226466   0.143990   0.000000  -0.030819  -0.215354
   14  C   3  Y   0.096690  -0.123214   0.000000   0.067509  -0.229809
   15  C   3  Z   0.000000   0.000000  -0.302011   0.000000   0.000000
   16  C   4  S   0.016610  -0.004449   0.000000   0.008849   0.007144
   17  C   4  S  -0.058883   0.023116   0.000000  -0.027862  -0.020274
   18  C   4  X   0.226466  -0.143990   0.000000  -0.030819   0.215354
   19  C   4  Y   0.096690   0.123214   0.000000   0.067509   0.229809
   20  C   4  Z   0.000000   0.000000  -0.302011   0.000000   0.000000
   21  C   5  S   0.007003   0.007321   0.000000   0.014514  -0.010526
   22  C   5  S  -0.019613  -0.024372   0.000000  -0.049260   0.028710
   23  C   5  X  -0.192375  -0.146526   0.000000   0.010313   0.160529
   24  C   5  Y   0.070451   0.060562   0.000000  -0.133330   0.213113
   25  C   5  Z   0.000000   0.000000  -0.301199   0.000000   0.000000
   26  C   6  S  -0.007003   0.007321   0.000000  -0.014514  -0.010526
   27  C   6  S   0.019613  -0.024372   0.000000   0.049260   0.028710
   28  C   6  X  -0.192375   0.146526   0.000000   0.010313  -0.160529
   29  C   6  Y   0.070451  -0.060562   0.000000  -0.133330  -0.213113
   30  C   6  Z   0.000000   0.000000  -0.301199   0.000000   0.000000
   31  H   7  S   0.011516   0.156870   0.000000  -0.044706   0.144968
   32  H   8  S  -0.011516   0.156870   0.000000   0.044706   0.144968
   33  H   9  S   0.044266   0.005505   0.000000   0.050370  -0.284008
   34  H  10  S  -0.044266   0.005505   0.000000  -0.050370  -0.284008
   35  C  11  S   0.000751   0.017016   0.000000  -0.003087  -0.011684
   36  C  11  S   0.016220  -0.071480   0.000000   0.010604   0.053612
   37  C  11  X   0.185406  -0.085989   0.000000   0.185430   0.163591
   38  C  11  Y   0.210984  -0.205888   0.000000  -0.211324   0.021585
   39  C  11  Z   0.000000   0.000000  -0.159132   0.000000   0.000000
   40  C  12  S  -0.000751   0.017016   0.000000   0.003087  -0.011684
   41  C  12  S  -0.016220  -0.071480   0.000000  -0.010604   0.053612
   42  C  12  X   0.185406   0.085989   0.000000   0.185430  -0.163591
   43  C  12  Y   0.210984   0.205888   0.000000  -0.211324  -0.021585
   44  C  12  Z   0.000000   0.000000  -0.159132   0.000000   0.000000
   45  H  13  S   0.155316  -0.201294   0.000000  -0.255131   0.018241
   46  H  14  S  -0.155316  -0.201294   0.000000   0.255131   0.018241
   47  C  15  S   0.019412  -0.010514   0.000000  -0.002387   0.009161
   48  C  15  S  -0.050117   0.026094   0.000000   0.011756  -0.025400
   49  C  15  X  -0.237017  -0.052451   0.000000  -0.149693  -0.106372
   50  C  15  Y  -0.130458   0.295715   0.000000   0.194450  -0.063005
   51  C  15  Z   0.000000   0.000000  -0.096507   0.000000   0.000000
   52  C  16  S  -0.019412  -0.010514   0.000000   0.002387   0.009161
   53  C  16  S   0.050117   0.026094   0.000000  -0.011756  -0.025400
   54  C  16  X  -0.237017   0.052451   0.000000  -0.149693   0.106372
   55  C  16  Y  -0.130458  -0.295715   0.000000   0.194450   0.063005
   56  C  16  Z   0.000000   0.000000  -0.096507   0.000000   0.000000
   57  H  17  S   0.063511  -0.268812   0.000000  -0.227289   0.005318
   58  H  18  S  -0.063511  -0.268812   0.000000   0.227289   0.005318
   59  H  19  S   0.147593   0.146304   0.000000   0.218845   0.076848
   60  H  20  S  -0.147593   0.146304   0.000000  -0.218845   0.076848

                     31         32         33         34         35
                   -0.4182    -0.3868    -0.3269    -0.2856    -0.2332
                     AG         BG         AU         BG         BG  
    1  C   1  S  -0.007970   0.000000   0.000000   0.000000   0.000000
    2  C   1  S   0.043165   0.000000   0.000000   0.000000   0.000000
    3  C   1  X   0.218453   0.000000   0.000000   0.000000   0.000000
    4  C   1  Y  -0.198064   0.000000   0.000000   0.000000   0.000000
    5  C   1  Z   0.000000  -0.312278   0.040489   0.002312   0.420761
    6  C   2  S  -0.007970   0.000000   0.000000   0.000000   0.000000
    7  C   2  S   0.043165   0.000000   0.000000   0.000000   0.000000
    8  C   2  X  -0.218453   0.000000   0.000000   0.000000   0.000000
    9  C   2  Y   0.198064   0.000000   0.000000   0.000000   0.000000
   10  C   2  Z   0.000000   0.312278   0.040489  -0.002312  -0.420761
   11  C   3  S  -0.008690   0.000000   0.000000   0.000000   0.000000
   12  C   3  S   0.025100   0.000000   0.000000   0.000000   0.000000
   13  C   3  X  -0.175303   0.000000   0.000000   0.000000   0.000000
   14  C   3  Y   0.137562   0.000000   0.000000   0.000000   0.000000
   15  C   3  Z   0.000000  -0.122581   0.158546  -0.458948   0.233640
   16  C   4  S  -0.008690   0.000000   0.000000   0.000000   0.000000
   17  C   4  S   0.025100   0.000000   0.000000   0.000000   0.000000
   18  C   4  X   0.175303   0.000000   0.000000   0.000000   0.000000
   19  C   4  Y  -0.137562   0.000000   0.000000   0.000000   0.000000
   20  C   4  Z   0.000000   0.122581   0.158546   0.458948  -0.233640
   21  C   5  S   0.002889   0.000000   0.000000   0.000000   0.000000
   22  C   5  S  -0.008256   0.000000   0.000000   0.000000   0.000000
   23  C   5  X   0.195893   0.000000   0.000000   0.000000   0.000000
   24  C   5  Y  -0.204002   0.000000   0.000000   0.000000   0.000000
   25  C   5  Z   0.000000   0.119494   0.158725  -0.460875  -0.232029
   26  C   6  S   0.002889   0.000000   0.000000   0.000000   0.000000
   27  C   6  S  -0.008256   0.000000   0.000000   0.000000   0.000000
   28  C   6  X  -0.195893   0.000000   0.000000   0.000000   0.000000
   29  C   6  Y   0.204002   0.000000   0.000000   0.000000   0.000000
   30  C   6  Z   0.000000  -0.119494   0.158725   0.460875   0.232029
   31  H   7  S  -0.214754   0.000000   0.000000   0.000000   0.000000
   32  H   8  S  -0.214754   0.000000   0.000000   0.000000   0.000000
   33  H   9  S   0.022370   0.000000   0.000000   0.000000   0.000000
   34  H  10  S   0.022370   0.000000   0.000000   0.000000   0.000000
   35  C  11  S  -0.018576   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.071947   0.000000   0.000000   0.000000   0.000000
   37  C  11  X   0.220775   0.000000   0.000000   0.000000   0.000000
   38  C  11  Y  -0.142887   0.000000   0.000000   0.000000   0.000000
   39  C  11  Z   0.000000   0.381765  -0.414996   0.001259   0.216662
   40  C  12  S  -0.018576   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.071947   0.000000   0.000000   0.000000   0.000000
   42  C  12  X  -0.220775   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.142887   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000  -0.381765  -0.414996  -0.001259  -0.216662
   45  H  13  S  -0.189274   0.000000   0.000000   0.000000   0.000000
   46  H  14  S  -0.189274   0.000000   0.000000   0.000000   0.000000
   47  C  15  S   0.000507   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.004517   0.000000   0.000000   0.000000   0.000000
   49  C  15  X  -0.105574   0.000000   0.000000   0.000000   0.000000
   50  C  15  Y   0.086570   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000   0.310314  -0.426182  -0.001630   0.350495
   52  C  16  S   0.000507   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.004517   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.105574   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.086570   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000  -0.310314  -0.426182   0.001630  -0.350495
   57  H  17  S  -0.127135   0.000000   0.000000   0.000000   0.000000
   58  H  18  S  -0.127135   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.144814   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.144814   0.000000   0.000000   0.000000   0.000000

                     36         37         38         39         40
                    0.2070     0.2732     0.3186     0.4060     0.5375
                     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  -0.479200  -0.025628  -0.040076   0.472260  -0.545447
    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  -0.479200  -0.025628   0.040076   0.472260   0.545447
   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   0.250317   0.583704   0.221745  -0.162166   0.477129
   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   0.250317   0.583704  -0.221745  -0.162166  -0.477129
   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   0.284598  -0.559829  -0.216063  -0.189539  -0.479467
   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   0.284598  -0.559829   0.216063  -0.189539   0.479467
   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  -0.249742   0.003149   0.531808  -0.539455  -0.274930
   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  -0.249742   0.003149  -0.531808  -0.539455   0.274930
   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   0.411104   0.005264  -0.537731   0.416323   0.158130
   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   0.411104   0.005264   0.537731   0.416323  -0.158130
   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
                    0.5685     0.5828     0.6322     0.6349     0.6824
                     AG         BU         BU         AG         AG  
    1  C   1  S   0.065662   0.036600   0.050194   0.016103   0.044321
    2  C   1  S  -0.396053  -0.218734  -0.294642  -0.100667  -0.275599
    3  C   1  X  -0.285573  -0.181182  -0.455701   0.075897  -0.155449
    4  C   1  Y   0.082840   0.265356  -0.129003   0.093327  -0.231589
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.065662  -0.036600  -0.050194   0.016103   0.044321
    7  C   2  S  -0.396053   0.218734   0.294642  -0.100667  -0.275599
    8  C   2  X   0.285573  -0.181182  -0.455701  -0.075897   0.155449
    9  C   2  Y  -0.082840   0.265356  -0.129003  -0.093327   0.231589
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.030102  -0.005533  -0.020984  -0.061005   0.065709
   12  C   3  S  -0.190883   0.028898   0.132555   0.386675  -0.418311
   13  C   3  X  -0.055328  -0.035603  -0.239641   0.119046   0.143840
   14  C   3  Y   0.300654   0.338703  -0.174983  -0.028546   0.035509
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.030102   0.005533   0.020984  -0.061005   0.065709
   17  C   4  S  -0.190883  -0.028898  -0.132555   0.386675  -0.418311
   18  C   4  X   0.055328  -0.035603  -0.239641  -0.119046  -0.143840
   19  C   4  Y  -0.300654   0.338703  -0.174983   0.028546  -0.035509
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.043916   0.014244  -0.000771  -0.021629  -0.090456
   22  C   5  S  -0.275194  -0.087620   0.010848   0.141919   0.574200
   23  C   5  X   0.123084  -0.034760  -0.332731  -0.204416   0.004572
   24  C   5  Y   0.197491   0.254368  -0.304486  -0.192876   0.016367
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.043916  -0.014244   0.000771  -0.021629  -0.090456
   27  C   6  S  -0.275194   0.087620  -0.010848   0.141919   0.574200
   28  C   6  X  -0.123084  -0.034760  -0.332731   0.204416  -0.004572
   29  C   6  Y  -0.197491   0.254368  -0.304486   0.192876  -0.016367
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.417155   0.313929  -0.138566  -0.305082   0.202271
   32  H   8  S   0.417155  -0.313929   0.138566  -0.305082   0.202271
   33  H   9  S   0.415403   0.222409  -0.461852  -0.318331  -0.214759
   34  H  10  S   0.415403  -0.222409   0.461852  -0.318331  -0.214759
   35  C  11  S  -0.045742  -0.002808   0.089223   0.066140  -0.021627
   36  C  11  S   0.262438   0.021151  -0.534386  -0.409967   0.145716
   37  C  11  X   0.350759  -0.249350  -0.321293   0.055050   0.221966
   38  C  11  Y  -0.247601   0.354608   0.015620  -0.336583   0.152878
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.045742   0.002808  -0.089223   0.066140  -0.021627
   41  C  12  S   0.262438  -0.021151   0.534386  -0.409967   0.145716
   42  C  12  X  -0.350759  -0.249350  -0.321293  -0.055050  -0.221966
   43  C  12  Y   0.247601   0.354608   0.015620   0.336583  -0.152878
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.165783  -0.433824   0.191909   0.583773  -0.169919
   46  H  14  S   0.165783   0.433824  -0.191909   0.583773  -0.169919
   47  C  15  S   0.033447  -0.005130  -0.042471  -0.019771  -0.110706
   48  C  15  S  -0.197442   0.035639   0.251447   0.111568   0.720976
   49  C  15  X   0.159896  -0.191377  -0.123652   0.246080  -0.115823
   50  C  15  Y  -0.161963   0.315549   0.079015  -0.304045  -0.256362
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.033447   0.005130   0.042471  -0.019771  -0.110706
   53  C  16  S  -0.197442  -0.035639  -0.251447   0.111568   0.720976
   54  C  16  X  -0.159896  -0.191377  -0.123652  -0.246080   0.115823
   55  C  16  Y   0.161963   0.315549   0.079015   0.304045   0.256362
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.150175   0.337812   0.009455  -0.389580  -0.554486
   58  H  18  S  -0.150175  -0.337812  -0.009455  -0.389580  -0.554486
   59  H  19  S   0.351907  -0.322218  -0.298475   0.259263  -0.379448
   60  H  20  S   0.351907   0.322218   0.298475   0.259263  -0.379448

                     46         47         48         49         50
                    0.6842     0.6931     0.7217     0.7325     0.7675
                     BU         BU         AG         BU         AG  
    1  C   1  S   0.068444   0.032258   0.124641  -0.071100  -0.040434
    2  C   1  S  -0.412667  -0.207080  -0.783392   0.438566   0.260566
    3  C   1  X  -0.080654   0.218786  -0.028843  -0.082933  -0.042727
    4  C   1  Y  -0.086220  -0.152307  -0.043941  -0.109816  -0.369596
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.068444  -0.032258   0.124641   0.071100  -0.040434
    7  C   2  S   0.412667   0.207080  -0.783392  -0.438566   0.260566
    8  C   2  X  -0.080654   0.218786   0.028843  -0.082933   0.042727
    9  C   2  Y  -0.086220  -0.152307   0.043941  -0.109816   0.369596
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.054140  -0.066636  -0.067042   0.065681   0.122505
   12  C   3  S   0.330817   0.423490   0.435981  -0.413014  -0.805978
   13  C   3  X  -0.085812   0.298936   0.287569  -0.124934   0.107421
   14  C   3  Y  -0.042175  -0.362002  -0.044609  -0.106974  -0.058883
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.054140   0.066636  -0.067042  -0.065681   0.122505
   17  C   4  S  -0.330817  -0.423490   0.435981   0.413014  -0.805978
   18  C   4  X  -0.085812   0.298936  -0.287569  -0.124934  -0.107421
   19  C   4  Y  -0.042175  -0.362002   0.044609  -0.106974   0.058883
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.089260   0.022416  -0.072573  -0.076703  -0.100088
   22  C   5  S  -0.562877  -0.129700   0.472261   0.487343   0.659931
   23  C   5  X   0.101423   0.136786  -0.241258  -0.160089   0.199669
   24  C   5  Y   0.053404  -0.218736   0.202380  -0.161133  -0.149615
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.089260  -0.022416  -0.072573   0.076703  -0.100088
   27  C   6  S   0.562877   0.129700   0.472261  -0.487343   0.659931
   28  C   6  X   0.101423   0.136786   0.241258  -0.160089  -0.199669
   29  C   6  Y   0.053404  -0.218736  -0.202380  -0.161133   0.149615
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.178381  -0.663349  -0.310546   0.140782   0.289365
   32  H   8  S   0.178381   0.663349  -0.310546  -0.140782   0.289365
   33  H   9  S   0.330673  -0.009378  -0.231519  -0.501071  -0.339319
   34  H  10  S  -0.330673   0.009378  -0.231519   0.501071  -0.339319
   35  C  11  S   0.049148  -0.064164  -0.095197  -0.072801   0.034244
   36  C  11  S  -0.324051   0.414234   0.593382   0.454709  -0.247758
   37  C  11  X  -0.184305   0.010084   0.110462  -0.074772  -0.065954
   38  C  11  Y  -0.204738   0.183563   0.129080   0.064474  -0.019393
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.049148   0.064164  -0.095197   0.072801   0.034244
   41  C  12  S   0.324051  -0.414234   0.593382  -0.454709  -0.247758
   42  C  12  X  -0.184305   0.010084  -0.110462  -0.074772   0.065954
   43  C  12  Y  -0.204738   0.183563  -0.129080   0.064474   0.019393
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.282167  -0.396162  -0.381229  -0.297383   0.077152
   46  H  14  S  -0.282167   0.396162  -0.381229   0.297383   0.077152
   47  C  15  S   0.095173   0.007186   0.067299   0.107219   0.051867
   48  C  15  S  -0.622988  -0.038425  -0.423080  -0.695977  -0.345006
   49  C  15  X   0.207579  -0.262833   0.094582   0.067413   0.364591
   50  C  15  Y   0.254501   0.124948  -0.022847   0.117550   0.135838
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.095173  -0.007186   0.067299  -0.107219   0.051867
   53  C  16  S   0.622988   0.038425  -0.423080   0.695977  -0.345006
   54  C  16  X   0.207579  -0.262833  -0.094582   0.067413  -0.364591
   55  C  16  Y   0.254501   0.124948   0.022847   0.117550  -0.135838
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.476508   0.193146   0.188474   0.476428   0.262507
   58  H  18  S  -0.476508  -0.193146   0.188474  -0.476428   0.262507
   59  H  19  S   0.413735  -0.244468   0.304065   0.358091   0.422499
   60  H  20  S  -0.413735   0.244468   0.304065  -0.358091   0.422499

                     51         52         53         54         55
                    0.8292     0.8536     0.8844     0.9181     0.9493
                     AG         BU         AG         BU         BU  
    1  C   1  S   0.080223  -0.005943  -0.004091  -0.053434  -0.091133
    2  C   1  S  -0.557698   0.026750   0.037140   0.388294   0.641516
    3  C   1  X   0.595475  -0.062137  -0.094733   0.000446   0.072156
    4  C   1  Y  -0.108261  -0.563261   0.218696  -0.299933   0.231047
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.080223   0.005943  -0.004091   0.053434   0.091133
    7  C   2  S  -0.557698  -0.026750   0.037140  -0.388294  -0.641516
    8  C   2  X  -0.595475  -0.062137   0.094733   0.000446   0.072156
    9  C   2  Y   0.108261  -0.563261  -0.218696  -0.299933   0.231047
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.019595   0.099535  -0.005998  -0.031868  -0.012528
   12  C   3  S   0.136639  -0.696050   0.050353   0.224382   0.105622
   13  C   3  X   0.166581  -0.092102  -0.247750  -0.739619  -0.130049
   14  C   3  Y   0.498864   0.016639   0.512545  -0.214660  -0.236646
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.019595  -0.099535  -0.005998   0.031868   0.012528
   17  C   4  S   0.136639   0.696050   0.050353  -0.224382  -0.105622
   18  C   4  X  -0.166581  -0.092102   0.247750  -0.739619  -0.130049
   19  C   4  Y  -0.498864   0.016639  -0.512545  -0.214660  -0.236646
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.052988   0.028057   0.009798   0.090413  -0.031645
   22  C   5  S   0.359732  -0.208694  -0.078703  -0.649337   0.217305
   23  C   5  X  -0.032903   0.488753  -0.426426  -0.375249  -0.247425
   24  C   5  Y   0.316315  -0.206027  -0.551677   0.300843   0.382994
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.052988  -0.028057   0.009798  -0.090413   0.031645
   27  C   6  S   0.359732   0.208694  -0.078703   0.649337  -0.217305
   28  C   6  X   0.032903   0.488753   0.426426  -0.375249  -0.247425
   29  C   6  Y  -0.316315  -0.206027   0.551677   0.300843   0.382994
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.260992   0.317781   0.439015  -0.061979  -0.135816
   32  H   8  S   0.260992  -0.317781   0.439015   0.061979   0.135816
   33  H   9  S   0.011497   0.179834  -0.525717   0.271180  -0.004384
   34  H  10  S   0.011497  -0.179834  -0.525717  -0.271180   0.004384
   35  C  11  S   0.062614  -0.024186  -0.053517  -0.062164   0.019289
   36  C  11  S  -0.424997   0.188435   0.383141   0.446907  -0.163889
   37  C  11  X   0.022792  -0.034467  -0.138122  -0.087396   0.485346
   38  C  11  Y  -0.169485  -0.296167  -0.106742   0.074168  -0.319186
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.062614   0.024186  -0.053517   0.062164  -0.019289
   41  C  12  S  -0.424997  -0.188435   0.383141  -0.446907   0.163889
   42  C  12  X  -0.022792  -0.034467   0.138122  -0.087396   0.485346
   43  C  12  Y   0.169485  -0.296167   0.106742   0.074168  -0.319186
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.291200   0.176295  -0.108030  -0.256587   0.349879
   46  H  14  S   0.291200  -0.176295  -0.108030   0.256587  -0.349879
   47  C  15  S  -0.016320   0.012619   0.040647   0.010190  -0.017270
   48  C  15  S   0.104913  -0.103243  -0.291186  -0.070749   0.131433
   49  C  15  X  -0.155080  -0.486899  -0.252859  -0.110685  -0.243869
   50  C  15  Y   0.323882   0.047518  -0.095444  -0.281833   0.517067
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.016320  -0.012619   0.040647  -0.010190   0.017270
   53  C  16  S   0.104913   0.103243  -0.291186   0.070749  -0.131433
   54  C  16  X   0.155080  -0.486899   0.252859  -0.110685  -0.243869
   55  C  16  Y  -0.323882   0.047518   0.095444  -0.281833   0.517067
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.229599   0.134896   0.120607  -0.205351   0.354657
   58  H  18  S   0.229599  -0.134896   0.120607   0.205351  -0.354657
   59  H  19  S  -0.255522  -0.350309  -0.051747   0.016031  -0.338982
   60  H  20  S  -0.255522   0.350309  -0.051747  -0.016031   0.338982

                     56         57         58         59         60
                    0.9649     1.0239     1.0683     1.1478     1.1646
                     AG         AG         BU         AG         BU  
    1  C   1  S   0.014255  -0.012641  -0.021466   0.004536   0.050460
    2  C   1  S  -0.081578   0.078737   0.157856  -0.030409  -0.397246
    3  C   1  X  -0.408931   0.351196  -0.140662   0.052610   0.672107
    4  C   1  Y   0.107284   0.154218  -0.455078   0.725604  -0.167377
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.014255  -0.012641   0.021466   0.004536  -0.050460
    7  C   2  S  -0.081578   0.078737  -0.157856  -0.030409   0.397246
    8  C   2  X   0.408931  -0.351196  -0.140662  -0.052610   0.672107
    9  C   2  Y  -0.107284  -0.154218  -0.455078  -0.725604  -0.167377
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.026282   0.019764   0.046555  -0.008236  -0.053794
   12  C   3  S  -0.194073  -0.147678  -0.353403   0.060791   0.410376
   13  C   3  X   0.346732   0.423404  -0.130545   0.549512  -0.237077
   14  C   3  Y  -0.265595   0.116018  -0.203419   0.255148   0.586395
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.026282   0.019764  -0.046555  -0.008236   0.053794
   17  C   4  S  -0.194073  -0.147678   0.353403   0.060791  -0.410376
   18  C   4  X  -0.346732  -0.423404  -0.130545  -0.549512  -0.237077
   19  C   4  Y   0.265595  -0.116018  -0.203419  -0.255148   0.586395
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.029556  -0.019548   0.018693   0.008093   0.059584
   22  C   5  S   0.210077   0.148349  -0.148416  -0.059074  -0.457424
   23  C   5  X   0.267329   0.459569   0.215640   0.427526  -0.383666
   24  C   5  Y  -0.186524  -0.000622  -0.041161  -0.449490  -0.527394
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.029556  -0.019548  -0.018693   0.008093  -0.059584
   27  C   6  S   0.210077   0.148349   0.148416  -0.059074   0.457424
   28  C   6  X  -0.267329  -0.459569   0.215640  -0.427526  -0.383666
   29  C   6  Y   0.186524   0.000622  -0.041161   0.449490  -0.527394
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.210540   0.038160   0.023090   0.008386   0.269695
   32  H   8  S  -0.210540   0.038160  -0.023090   0.008386  -0.269695
   33  H   9  S  -0.082910   0.170864   0.102169  -0.043110  -0.274033
   34  H  10  S  -0.082910   0.170864  -0.102169  -0.043110   0.274033
   35  C  11  S  -0.038056  -0.048777   0.063924   0.027919  -0.011157
   36  C  11  S   0.273689   0.407597  -0.519716  -0.240547   0.063385
   37  C  11  X   0.221853  -0.664931   0.488278   0.321860   0.350488
   38  C  11  Y  -0.553778  -0.172934   0.612280   0.429869  -0.010999
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.038056  -0.048777  -0.063924   0.027919   0.011157
   41  C  12  S   0.273689   0.407597   0.519716  -0.240547  -0.063385
   42  C  12  X  -0.221853   0.664931   0.488278  -0.321860   0.350488
   43  C  12  Y   0.553778   0.172934   0.612280  -0.429869  -0.010999
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.333078  -0.129736  -0.156566  -0.152032   0.044172
   46  H  14  S   0.333078  -0.129736   0.156566  -0.152032  -0.044172
   47  C  15  S   0.028599   0.054349  -0.072277  -0.041068  -0.009795
   48  C  15  S  -0.219514  -0.435100   0.584344   0.345580   0.091237
   49  C  15  X  -0.528132  -0.261281   0.549648   0.321152   0.009650
   50  C  15  Y   0.213222  -0.585445   0.424587   0.262068   0.213528
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.028599   0.054349   0.072277  -0.041068   0.009795
   53  C  16  S  -0.219514  -0.435100  -0.584344   0.345580  -0.091237
   54  C  16  X   0.528132   0.261281   0.549648  -0.321152   0.009650
   55  C  16  Y  -0.213222   0.585445   0.424587  -0.262068   0.213528
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.315011  -0.234355   0.020418   0.033609   0.128316
   58  H  18  S   0.315011  -0.234355  -0.020418   0.033609  -0.128316
   59  H  19  S  -0.340030   0.095735   0.080719   0.042801  -0.061007
   60  H  20  S  -0.340030   0.095735  -0.080719   0.042801   0.061007
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.21 ,  TOTAL =        1.1 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.22 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     96.22%,  TOTAL =     124.18%


                         ------------------------------
                         properties for the RHF density
                         ------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -1412.1596403608
                TWO ELECTRON ENERGY =     580.2556838463
           NUCLEAR REPULSION ENERGY =     452.1260015068
                                      ------------------
                       TOTAL ENERGY =    -379.7779550077

 ELECTRON-ELECTRON POTENTIAL ENERGY =     580.2556838463
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -1788.9595419944
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     452.1260015068
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -756.5778566413
               TOTAL KINETIC ENERGY =     376.7999016336
                 VIRIAL RATIO (V/T) =       2.0079035407

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

 ENERGY ANALYSIS:
            FOCK ENERGY=    -251.6482754339
          BARE H ENERGY=   -1412.1596403608
     ELECTRONIC ENERGY =    -831.9039578974
         KINETIC ENERGY=     376.7999016336
          N-N REPULSION=     452.1260015068
           TOTAL ENERGY=    -379.7779563906
        SIGMA PART(1+2)=    -749.1929176084
               (K,V1,2)=     364.3075180963   -1614.4646978589     500.9642621542
           PI PART(1+2)=     -82.7110402889
               (K,V1,2)=      12.4923835373    -174.4948441355      79.2914203093
  SIGMA SKELETON, ERROR=    -297.0669161017       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 =
 340286569 340288399 340290169 340290229 340291999 340292059 340293829 340293889
 LAST =  340294489

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

 MEMORY ASSIGNMENT
 I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 =
 340286569 340288399 340288609 340290439 340290499 340290519 340290599 340292429 340292489 340292509
 LAST =  340293909

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             1.001156   1.001346  -0.000236  -0.000216  -0.000459
    2             1.001156   1.001346  -0.000236  -0.000216  -0.000459
    3            -0.000465  -0.000566   0.000014   0.000042   0.143592
    4            -0.000465  -0.000566   0.000014   0.000042   0.143592
    5            -0.000453  -0.000549   0.000007   0.000032   0.857369
    6            -0.000453  -0.000549   0.000007   0.000032   0.857369
    7             0.000001   0.000000   0.000000   0.000000  -0.000079
    8             0.000001   0.000000   0.000000   0.000000  -0.000079
    9             0.000000   0.000000   0.000000   0.000000  -0.000426
   10             0.000000   0.000000   0.000000   0.000000  -0.000426
   11            -0.000241  -0.000231   1.000411   1.000337   0.000002
   12            -0.000241  -0.000231   1.000411   1.000337   0.000002
   13             0.000001   0.000001  -0.000493  -0.000493   0.000000
   14             0.000001   0.000001  -0.000493  -0.000493   0.000000
   15             0.000001   0.000001   0.000299   0.000299   0.000002
   16             0.000001   0.000001   0.000299   0.000299   0.000002
   17             0.000000   0.000000  -0.000001  -0.000001   0.000000
   18             0.000000   0.000000  -0.000001  -0.000001   0.000000
   19             0.000000   0.000000  -0.000001  -0.000001   0.000000
   20             0.000000   0.000000  -0.000001  -0.000001   0.000000

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1            -0.000611  -0.000449  -0.000500   0.000001   0.000001
    2            -0.000611  -0.000449  -0.000500   0.000001   0.000001
    3             0.077706   0.857329   0.923300   0.000000   0.000000
    4             0.077706   0.857329   0.923300   0.000000   0.000000
    5             0.923366   0.143555   0.077645   0.000003   0.000003
    6             0.923366   0.143555   0.077645   0.000003   0.000003
    7            -0.000051  -0.000403  -0.000442   0.000000   0.000000
    8            -0.000051  -0.000403  -0.000442   0.000000   0.000000
    9            -0.000470  -0.000058  -0.000026   0.000000   0.000000
   10            -0.000470  -0.000058  -0.000026   0.000000   0.000000
   11             0.000059   0.000025   0.000023   0.000293   0.000293
   12             0.000059   0.000025   0.000023   0.000293   0.000293
   13             0.000000   0.000000   0.000000   0.000002   0.000002
   14             0.000000   0.000000   0.000000   0.000002   0.000002
   15             0.000002   0.000001   0.000000   1.000678   1.000678
   16             0.000002   0.000001   0.000000   1.000678   1.000678
   17             0.000000   0.000000   0.000000  -0.000487  -0.000487
   18             0.000000   0.000000   0.000000  -0.000487  -0.000487
   19             0.000000   0.000000   0.000000  -0.000489  -0.000489
   20             0.000000   0.000000   0.000000  -0.000489  -0.000489

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.315797   0.257141   0.056096   0.101421   0.242656
    2             0.315797   0.257141   0.056096   0.101421   0.242656
    3             0.276934   0.062752   0.052671   0.414310   0.097517
    4             0.276934   0.062752   0.052671   0.414310   0.097517
    5             0.276511   0.071575   0.047682   0.357759   0.149141
    6             0.276511   0.071575   0.047682   0.357759   0.149141
    7             0.017232   0.005216   0.002952   0.062840   0.006611
    8             0.017232   0.005216   0.002952   0.062840   0.006611
    9             0.017337   0.007021   0.001395   0.052377   0.016526
   10             0.017337   0.007021   0.001395   0.052377   0.016526
   11             0.068342   0.327618   0.362761   0.005023   0.151177
   12             0.068342   0.327618   0.362761   0.005023   0.151177
   13             0.005454   0.034431   0.039856   0.000715   0.008097
   14             0.005454   0.034431   0.039856   0.000715   0.008097
   15             0.019706   0.199195   0.359959   0.003957   0.252495
   16             0.019706   0.199195   0.359959   0.003957   0.252495
   17             0.001748   0.019191   0.037612   0.001214   0.031641
   18             0.001748   0.019191   0.037612   0.001214   0.031641
   19             0.000939   0.015860   0.039016   0.000385   0.044138
   20             0.000939   0.015860   0.039016   0.000385   0.044138

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.200524   0.232306   0.085816   0.123500   0.092817
    2             0.200524   0.232306   0.085816   0.123500   0.092817
    3             0.136181   0.273091   0.040271   0.165073   0.143864
    4             0.136181   0.273091   0.040271   0.165073   0.143864
    5             0.160337   0.231541   0.043291   0.220793   0.099618
    6             0.160337   0.231541   0.043291   0.220793   0.099618
    7             0.002072   0.128382   0.008064   0.040467   0.066861
    8             0.002072   0.128382   0.008064   0.040467   0.066861
    9             0.057128   0.029474   0.011002   0.112491   0.033910
   10             0.057128   0.029474   0.011002   0.112491   0.033910
   11             0.171876   0.038606   0.255276   0.087467   0.193406
   12             0.171876   0.038606   0.255276   0.087467   0.193406
   13             0.032763   0.004281   0.125229   0.053996   0.077530
   14             0.032763   0.004281   0.125229   0.053996   0.077530
   15             0.145275   0.039501   0.246139   0.115495   0.175957
   16             0.145275   0.039501   0.246139   0.115495   0.175957
   17             0.049569   0.002313   0.114782   0.040885   0.114446
   18             0.049569   0.002313   0.114782   0.040885   0.114446
   19             0.044275   0.020506   0.070130   0.039832   0.001591
   20             0.044275   0.020506   0.070130   0.039832   0.001591

                     21         22         23         24         25

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.126382   0.106788   0.211505   0.007475   0.035959
    2             0.126382   0.106788   0.211505   0.007475   0.035959
    3             0.125783   0.217076   0.043952   0.026783   0.346932
    4             0.125783   0.217076   0.043952   0.026783   0.346932
    5             0.096061   0.184652   0.209334   0.064691   0.256140
    6             0.096061   0.184652   0.209334   0.064691   0.256140
    7             0.027741   0.162304   0.005653   0.000022   0.183720
    8             0.027741   0.162304   0.005653   0.000022   0.183720
    9             0.009674   0.161787   0.059914   0.036085   0.136243
   10             0.009674   0.161787   0.059914   0.036085   0.136243
   11             0.205387   0.056809   0.100093   0.222658   0.012793
   12             0.205387   0.056809   0.100093   0.222658   0.012793
   13             0.082022   0.001890   0.000273   0.071123   0.000333
   14             0.082022   0.001890   0.000273   0.071123   0.000333
   15             0.196969   0.073661   0.206484   0.361806   0.018448
   16             0.196969   0.073661   0.206484   0.361806   0.018448
   17             0.014829   0.009721   0.137256   0.000604   0.008723
   18             0.014829   0.009721   0.137256   0.000604   0.008723
   19             0.115151   0.025313   0.025537   0.208752   0.000709
   20             0.115151   0.025313   0.025537   0.208752   0.000709

                     26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.161099   0.027088   0.333654   0.178432   0.241044
    2             0.161099   0.027088   0.333654   0.178432   0.241044
    3             0.167901   0.099780   0.279338   0.015235   0.234186
    4             0.167901   0.099780   0.279338   0.015235   0.234186
    5             0.118199   0.067053   0.278160   0.047209   0.172749
    6             0.118199   0.067053   0.278160   0.047209   0.172749
    7             0.000233   0.062271   0.000000   0.004440   0.047627
    8             0.000233   0.062271   0.000000   0.004440   0.047627
    9             0.005311   0.000017   0.000000   0.005543   0.183457
   10             0.005311   0.000017   0.000000   0.005543   0.183457
   11             0.208809   0.143604   0.080951   0.205139   0.068865
   12             0.208809   0.143604   0.080951   0.205139   0.068865
   13             0.064149   0.102665   0.000000   0.152724   0.000830
   14             0.064149   0.102665   0.000000   0.152724   0.000830
   15             0.202357   0.258373   0.027897   0.159914   0.037352
   16             0.202357   0.258373   0.027897   0.159914   0.037352
   17             0.011900   0.186394   0.000000   0.120115   0.000025
   18             0.011900   0.186394   0.000000   0.120115   0.000025
   19             0.060042   0.052753   0.000000   0.111249   0.013864
   20             0.060042   0.052753   0.000000   0.111249   0.013864

                     31         32         33         34         35

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.202225   0.268275   0.002780   0.000013   0.386395
    2             0.202225   0.268275   0.002780   0.000013   0.386395
    3             0.118248   0.040514   0.063391   0.497778   0.121974
    4             0.118248   0.040514   0.063391   0.497778   0.121974
    5             0.186159   0.038804   0.063190   0.502194   0.119927
    6             0.186159   0.038804   0.063190   0.502194   0.119927
    7             0.105131   0.000000   0.000000   0.000000   0.000000
    8             0.105131   0.000000   0.000000   0.000000   0.000000
    9             0.000922   0.000000   0.000000   0.000000   0.000000
   10             0.000922   0.000000   0.000000   0.000000   0.000000
   11             0.176731   0.396545   0.420933   0.000004   0.095176
   12             0.176731   0.396545   0.420933   0.000004   0.095176
   13             0.081838   0.000000   0.000000   0.000000   0.000000
   14             0.081838   0.000000   0.000000   0.000000   0.000000
   15             0.046608   0.255861   0.449707   0.000011   0.276528
   16             0.046608   0.255861   0.449707   0.000011   0.276528
   17             0.035706   0.000000   0.000000   0.000000   0.000000
   18             0.035706   0.000000   0.000000   0.000000   0.000000
   19             0.046432   0.000000   0.000000   0.000000   0.000000
   20             0.046432   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   2.069856
    2  C   1  S  -0.052589   0.809078
    3  C   1  X   0.000000   0.000000   0.605457
    4  C   1  Y   0.000000   0.000000   0.000000   0.611055
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.768736
    6  C   2  S   0.000000   0.000005   0.000011   0.000000   0.000000
    7  C   2  S   0.000005  -0.001150  -0.001663  -0.000045   0.000000
    8  C   2  X   0.000011  -0.001663  -0.002150  -0.000156   0.000000
    9  C   2  Y   0.000000  -0.000045  -0.000156  -0.000407   0.000000
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000  -0.003082
   11  C   3  S   0.000000  -0.002398  -0.002850  -0.004137   0.000000
   12  C   3  S  -0.002415   0.035905   0.046105   0.067668   0.000000
   13  C   3  X  -0.002876   0.045340   0.002255   0.064405   0.000000
   14  C   3  Y  -0.004011   0.066358   0.061767   0.028549   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.103540
   16  C   4  S   0.000000   0.000027   0.000053   0.000040   0.000000
   17  C   4  S   0.000027  -0.002255  -0.004368  -0.002739   0.000000
   18  C   4  X   0.000065  -0.004715  -0.003854  -0.004009   0.000000
   19  C   4  Y   0.000037  -0.003209  -0.001530  -0.001513   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.001533
   21  C   5  S   0.000000   0.000025   0.000078   0.000013   0.000000
   22  C   5  S   0.000025  -0.002105  -0.006243  -0.000832   0.000000
   23  C   5  X   0.000088  -0.006579  -0.008600  -0.002137   0.000000
   24  C   5  Y   0.000011  -0.001073  -0.000555   0.000201   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.001545
   26  C   6  S   0.000000  -0.002411  -0.000891  -0.006071   0.000000
   27  C   6  S  -0.002438   0.035973   0.013924   0.098714   0.000000
   28  C   6  X  -0.000998   0.015497  -0.007380   0.031754   0.000000
   29  C   6  Y  -0.005925   0.096036   0.028619   0.103881   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.103771
   31  H   7  S   0.000147  -0.009808  -0.000907  -0.015800   0.000000
   32  H   8  S  -0.000002   0.000446   0.000268   0.000702   0.000000
   33  H   9  S  -0.000002   0.000441   0.000589   0.000386   0.000000
   34  H  10  S   0.000140  -0.009288  -0.000112  -0.016182   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000  -0.000001  -0.000001   0.000000   0.000000
   37  C  11  X   0.000000   0.000005   0.000009   0.000000   0.000000
   38  C  11  Y   0.000000   0.000001   0.000001   0.000000   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000001
   40  C  12  S   0.000000  -0.001659  -0.004868  -0.000174   0.000000
   41  C  12  S  -0.001671   0.033912   0.100642   0.003218   0.000000
   42  C  12  X  -0.004800   0.098646   0.138480   0.007174   0.000000
   43  C  12  Y  -0.000241   0.005992   0.010981  -0.003816   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.022695
   45  H  13  S   0.000000  -0.000001  -0.000001   0.000000   0.000000
   46  H  14  S   0.000142  -0.010525  -0.010778  -0.005286   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   0.000020   0.000066   0.000004   0.000000
   53  C  16  S   0.000016  -0.001862  -0.004946  -0.000527   0.000000
   54  C  16  X   0.000064  -0.006239  -0.009123  -0.000271   0.000000
   55  C  16  Y   0.000001   0.000081  -0.000671   0.000144   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.001466
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000011  -0.001504  -0.002184   0.000071   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S  -0.000001   0.000442   0.000922  -0.000006   0.000000

                      6          7          8          9         10

    6  C   2  S   2.069856
    7  C   2  S  -0.052589   0.809078
    8  C   2  X   0.000000   0.000000   0.605457
    9  C   2  Y   0.000000   0.000000   0.000000   0.611055
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.768736
   11  C   3  S   0.000000   0.000027   0.000053   0.000040   0.000000
   12  C   3  S   0.000027  -0.002255  -0.004368  -0.002739   0.000000
   13  C   3  X   0.000065  -0.004715  -0.003854  -0.004009   0.000000
   14  C   3  Y   0.000037  -0.003209  -0.001530  -0.001513   0.000000
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000  -0.001533
   16  C   4  S   0.000000  -0.002398  -0.002850  -0.004137   0.000000
   17  C   4  S  -0.002415   0.035905   0.046105   0.067668   0.000000
   18  C   4  X  -0.002876   0.045340   0.002255   0.064405   0.000000
   19  C   4  Y  -0.004011   0.066358   0.061767   0.028549   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.103540
   21  C   5  S   0.000000  -0.002411  -0.000891  -0.006071   0.000000
   22  C   5  S  -0.002438   0.035973   0.013924   0.098714   0.000000
   23  C   5  X  -0.000998   0.015497  -0.007380   0.031754   0.000000
   24  C   5  Y  -0.005925   0.096036   0.028619   0.103881   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.103771
   26  C   6  S   0.000000   0.000025   0.000078   0.000013   0.000000
   27  C   6  S   0.000025  -0.002105  -0.006243  -0.000832   0.000000
   28  C   6  X   0.000088  -0.006579  -0.008600  -0.002137   0.000000
   29  C   6  Y   0.000011  -0.001073  -0.000555   0.000201   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.001545
   31  H   7  S  -0.000002   0.000446   0.000268   0.000702   0.000000
   32  H   8  S   0.000147  -0.009808  -0.000907  -0.015800   0.000000
   33  H   9  S   0.000140  -0.009288  -0.000112  -0.016182   0.000000
   34  H  10  S  -0.000002   0.000441   0.000589   0.000386   0.000000
   35  C  11  S   0.000000  -0.001659  -0.004868  -0.000174   0.000000
   36  C  11  S  -0.001671   0.033912   0.100642   0.003218   0.000000
   37  C  11  X  -0.004800   0.098646   0.138480   0.007174   0.000000
   38  C  11  Y  -0.000241   0.005992   0.010981  -0.003816   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.022695
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000  -0.000001  -0.000001   0.000000   0.000000
   42  C  12  X   0.000000   0.000005   0.000009   0.000000   0.000000
   43  C  12  Y   0.000000   0.000001   0.000001   0.000000   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000001
   45  H  13  S   0.000142  -0.010525  -0.010778  -0.005286   0.000000
   46  H  14  S   0.000000  -0.000001  -0.000001   0.000000   0.000000
   47  C  15  S   0.000000   0.000020   0.000066   0.000004   0.000000
   48  C  15  S   0.000016  -0.001862  -0.004946  -0.000527   0.000000
   49  C  15  X   0.000064  -0.006239  -0.009123  -0.000271   0.000000
   50  C  15  Y   0.000001   0.000081  -0.000671   0.000144   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.001466
   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   0.000011  -0.001504  -0.002184   0.000071   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S  -0.000001   0.000442   0.000922  -0.000006   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   2.070560
   12  C   3  S  -0.052233   0.795524
   13  C   3  X   0.000000   0.000000   0.609257
   14  C   3  Y   0.000000   0.000000   0.000000   0.616993
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.793189
   16  C   4  S   0.000000   0.000007   0.000002   0.000014   0.000000
   17  C   4  S   0.000007  -0.001392  -0.000240  -0.001772   0.000000
   18  C   4  X   0.000002  -0.000240  -0.000044  -0.000810   0.000000
   19  C   4  Y   0.000014  -0.001772  -0.000810  -0.001529   0.000000
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000  -0.003650
   21  C   5  S   0.000000  -0.002530  -0.007108  -0.000197   0.000000
   22  C   5  S  -0.002537   0.036364   0.111955   0.003629   0.000000
   23  C   5  X  -0.007140   0.113215   0.144242   0.006062   0.000000
   24  C   5  Y  -0.000150   0.001844   0.005913  -0.001819   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.113919
   26  C   6  S   0.000000   0.000036   0.000005   0.000104   0.000000
   27  C   6  S   0.000036  -0.003362  -0.000269  -0.008284   0.000000
   28  C   6  X   0.000001  -0.000178   0.000290   0.000206   0.000000
   29  C   6  Y   0.000109  -0.008488  -0.000883  -0.011291   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.001446
   31  H   7  S  -0.006906   0.140651   0.031910   0.229232   0.000000
   32  H   8  S   0.000000   0.000018   0.000007   0.000017   0.000000
   33  H   9  S   0.000161  -0.010407  -0.014585  -0.001676   0.000000
   34  H  10  S  -0.000002   0.000457   0.000190   0.000796   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000059   0.000161   0.000020   0.000000
   37  C  11  X   0.000000   0.000141   0.000298   0.000036   0.000000
   38  C  11  Y   0.000000   0.000033   0.000062   0.000002   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000016
   40  C  12  S   0.000000   0.000028   0.000071   0.000004   0.000000
   41  C  12  S   0.000030  -0.003764  -0.007225  -0.000373   0.000000
   42  C  12  X   0.000068  -0.006038  -0.008061  -0.001819   0.000000
   43  C  12  Y   0.000010  -0.001007  -0.000600  -0.000091   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000894
   45  H  13  S   0.000000  -0.000006  -0.000010  -0.000002   0.000000
   46  H  14  S   0.000019  -0.001909  -0.002225   0.000088   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000002   0.000004   0.000000   0.000000
   49  C  15  X   0.000000   0.000001   0.000002   0.000001   0.000000
   50  C  15  Y   0.000000   0.000001   0.000003   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000001
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000076   0.000142   0.000040   0.000000
   54  C  16  X   0.000000   0.000147   0.000185   0.000085   0.000000
   55  C  16  Y   0.000000   0.000053   0.000089   0.000013   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000114
   57  H  17  S   0.000000  -0.000001  -0.000007   0.000000   0.000000
   58  H  18  S   0.000000  -0.000001   0.000005   0.000010   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.000005  -0.000009  -0.000003   0.000000

                     16         17         18         19         20

   16  C   4  S   2.070560
   17  C   4  S  -0.052233   0.795524
   18  C   4  X   0.000000   0.000000   0.609257
   19  C   4  Y   0.000000   0.000000   0.000000   0.616993
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.793189
   21  C   5  S   0.000000   0.000036   0.000005   0.000104   0.000000
   22  C   5  S   0.000036  -0.003362  -0.000269  -0.008284   0.000000
   23  C   5  X   0.000001  -0.000178   0.000290   0.000206   0.000000
   24  C   5  Y   0.000109  -0.008488  -0.000883  -0.011291   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000  -0.001446
   26  C   6  S   0.000000  -0.002530  -0.007108  -0.000197   0.000000
   27  C   6  S  -0.002537   0.036364   0.111955   0.003629   0.000000
   28  C   6  X  -0.007140   0.113215   0.144242   0.006062   0.000000
   29  C   6  Y  -0.000150   0.001844   0.005913  -0.001819   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.113919
   31  H   7  S   0.000000   0.000018   0.000007   0.000017   0.000000
   32  H   8  S  -0.006906   0.140651   0.031910   0.229232   0.000000
   33  H   9  S  -0.000002   0.000457   0.000190   0.000796   0.000000
   34  H  10  S   0.000161  -0.010407  -0.014585  -0.001676   0.000000
   35  C  11  S   0.000000   0.000028   0.000071   0.000004   0.000000
   36  C  11  S   0.000030  -0.003764  -0.007225  -0.000373   0.000000
   37  C  11  X   0.000068  -0.006038  -0.008061  -0.001819   0.000000
   38  C  11  Y   0.000010  -0.001007  -0.000600  -0.000091   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000894
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000059   0.000161   0.000020   0.000000
   42  C  12  X   0.000000   0.000141   0.000298   0.000036   0.000000
   43  C  12  Y   0.000000   0.000033   0.000062   0.000002   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000016
   45  H  13  S   0.000019  -0.001909  -0.002225   0.000088   0.000000
   46  H  14  S   0.000000  -0.000006  -0.000010  -0.000002   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.000000   0.000076   0.000142   0.000040   0.000000
   49  C  15  X   0.000000   0.000147   0.000185   0.000085   0.000000
   50  C  15  Y   0.000000   0.000053   0.000089   0.000013   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000114
   52  C  16  S   0.000000   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.000000   0.000002   0.000004   0.000000   0.000000
   54  C  16  X   0.000000   0.000001   0.000002   0.000001   0.000000
   55  C  16  Y   0.000000   0.000001   0.000003   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000001
   57  H  17  S   0.000000  -0.000001   0.000005   0.000010   0.000000
   58  H  18  S   0.000000  -0.000001  -0.000007   0.000000   0.000000
   59  H  19  S   0.000000  -0.000005  -0.000009  -0.000003   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   2.070271
   22  C   5  S  -0.051892   0.790053
   23  C   5  X   0.000000   0.000000   0.612348
   24  C   5  Y   0.000000   0.000000   0.000000   0.615474
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.792873
   26  C   6  S   0.000000   0.000007   0.000006   0.000009   0.000000
   27  C   6  S   0.000007  -0.001285  -0.000718  -0.001148   0.000000
   28  C   6  X   0.000006  -0.000718   0.000277  -0.001597   0.000000
   29  C   6  Y   0.000009  -0.001148  -0.001597  -0.000092   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000  -0.003556
   31  H   7  S   0.000159  -0.010343  -0.010380  -0.005775   0.000000
   32  H   8  S  -0.000002   0.000457   0.000000   0.000982   0.000000
   33  H   9  S  -0.006940   0.140700   0.099342   0.161891   0.000000
   34  H  10  S   0.000000   0.000015   0.000013   0.000006   0.000000
   35  C  11  S   0.000000   0.000018   0.000039   0.000022   0.000000
   36  C  11  S   0.000019  -0.002335  -0.004033  -0.001894   0.000000
   37  C  11  X   0.000039  -0.003503  -0.003330  -0.003513   0.000000
   38  C  11  Y   0.000025  -0.002536  -0.001775  -0.001102   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000880
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.000000   0.000076   0.000223  -0.000004   0.000000
   42  C  12  X   0.000000   0.000179   0.000417  -0.000008   0.000000
   43  C  12  Y   0.000000   0.000002  -0.000002   0.000001   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000015
   45  H  13  S  -0.000001   0.000346   0.000224   0.000519   0.000000
   46  H  14  S   0.000000   0.000009   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  -0.000407  -0.000702  -0.000028   0.000000
   49  C  15  X   0.000003  -0.000604  -0.000719  -0.000075   0.000000
   50  C  15  Y   0.000000  -0.000060  -0.000185  -0.000100   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000  -0.000846
   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  -0.000001  -0.000003   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   0.000003  -0.000263  -0.000272  -0.000147   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000   0.000007   0.000015  -0.000007   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   2.070271
   27  C   6  S  -0.051892   0.790053
   28  C   6  X   0.000000   0.000000   0.612348
   29  C   6  Y   0.000000   0.000000   0.000000   0.615474
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.792873
   31  H   7  S  -0.000002   0.000457   0.000000   0.000982   0.000000
   32  H   8  S   0.000159  -0.010343  -0.010380  -0.005775   0.000000
   33  H   9  S   0.000000   0.000015   0.000013   0.000006   0.000000
   34  H  10  S  -0.006940   0.140700   0.099342   0.161891   0.000000
   35  C  11  S   0.000000   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.000000   0.000076   0.000223  -0.000004   0.000000
   37  C  11  X   0.000000   0.000179   0.000417  -0.000008   0.000000
   38  C  11  Y   0.000000   0.000002  -0.000002   0.000001   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000  -0.000015
   40  C  12  S   0.000000   0.000018   0.000039   0.000022   0.000000
   41  C  12  S   0.000019  -0.002335  -0.004033  -0.001894   0.000000
   42  C  12  X   0.000039  -0.003503  -0.003330  -0.003513   0.000000
   43  C  12  Y   0.000025  -0.002536  -0.001775  -0.001102   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000  -0.000880
   45  H  13  S   0.000000   0.000009   0.000017  -0.000001   0.000000
   46  H  14  S  -0.000001   0.000346   0.000224   0.000519   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  -0.000001  -0.000003   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   0.000001   0.000003   0.000000   0.000000
   53  C  16  S   0.000001  -0.000407  -0.000702  -0.000028   0.000000
   54  C  16  X   0.000003  -0.000604  -0.000719  -0.000075   0.000000
   55  C  16  Y   0.000000  -0.000060  -0.000185  -0.000100   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000  -0.000846
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.000000
   58  H  18  S   0.000003  -0.000263  -0.000272  -0.000147   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000   0.000007   0.000015  -0.000007   0.000000

                     31         32         33         34         35

   31  H   7  S   0.601662
   32  H   8  S   0.000002   0.601662
   33  H   9  S  -0.004173  -0.000036   0.599258
   34  H  10  S  -0.000036  -0.004173   0.000002   0.599258
   35  C  11  S   0.000000   0.000018   0.000010   0.000000   2.070863
   36  C  11  S  -0.000004  -0.001951  -0.001269  -0.000005  -0.052473
   37  C  11  X  -0.000009  -0.001960  -0.001028  -0.000012   0.000000
   38  C  11  Y  -0.000002  -0.000319  -0.000870   0.000001   0.000000
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.000018   0.000000   0.000000   0.000010   0.000000
   41  C  12  S  -0.001951  -0.000004  -0.000005  -0.001269   0.000000
   42  C  12  X  -0.001960  -0.000009  -0.000012  -0.001028   0.000000
   43  C  12  Y  -0.000319  -0.000002   0.000001  -0.000870   0.000000
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000000   0.000522   0.000021  -0.000001  -0.006737
   46  H  14  S   0.000522   0.000000  -0.000001   0.000021   0.000000
   47  C  15  S   0.000000   0.000000   0.000004   0.000000   0.000000
   48  C  15  S   0.000000   0.000011  -0.000389   0.000000  -0.003398
   49  C  15  X   0.000000   0.000021   0.000200   0.000000  -0.005222
   50  C  15  Y   0.000000   0.000005  -0.000594   0.000000  -0.003992
   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   0.000011   0.000000   0.000000  -0.000389   0.000000
   54  C  16  X   0.000021   0.000000   0.000000   0.000200   0.000000
   55  C  16  Y   0.000005   0.000000   0.000000  -0.000594   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000002   0.000001  -0.000406   0.000000   0.000153
   58  H  18  S   0.000001   0.000002   0.000000  -0.000406   0.000000
   59  H  19  S   0.000000  -0.000002  -0.000011   0.000000   0.000184
   60  H  20  S  -0.000002   0.000000   0.000000  -0.000011   0.000000

                     36         37         38         39         40

   36  C  11  S   0.798786
   37  C  11  X   0.000000   0.599368
   38  C  11  Y   0.000000   0.000000   0.622409
   39  C  11  Z   0.000000   0.000000   0.000000   0.780467
   40  C  12  S   0.000000   0.000000   0.000000   0.000000   2.070863
   41  C  12  S   0.000000   0.000000   0.000000   0.000000  -0.052473
   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   0.135987   0.013682   0.250044   0.000000   0.000000
   46  H  14  S   0.000000   0.000000   0.000000   0.000000  -0.006737
   47  C  15  S  -0.003380  -0.004887  -0.004382   0.000000   0.000000
   48  C  15  S   0.042290   0.061736   0.060652   0.000000   0.000000
   49  C  15  X   0.070346   0.015934   0.068076   0.000000   0.000000
   50  C  15  Y   0.051988   0.063489   0.001930   0.000000   0.000000
   51  C  15  Z   0.000000   0.000000   0.000000   0.192250   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  -0.003398
   54  C  16  X   0.000000   0.000000   0.000000   0.000000  -0.005222
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000  -0.003992
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.008369  -0.001682  -0.015221   0.000000   0.000000
   58  H  18  S   0.000000   0.000000   0.000000   0.000000   0.000153
   59  H  19  S  -0.010147  -0.014958  -0.000683   0.000000   0.000000
   60  H  20  S   0.000000   0.000000   0.000000   0.000000   0.000184

                     41         42         43         44         45

   41  C  12  S   0.798786
   42  C  12  X   0.000000   0.599368
   43  C  12  Y   0.000000   0.000000   0.622409
   44  C  12  Z   0.000000   0.000000   0.000000   0.780467
   45  H  13  S   0.000000   0.000000   0.000000   0.000000   0.607993
   46  H  14  S   0.135987   0.013682   0.250044   0.000000   0.000000
   47  C  15  S   0.000000   0.000000   0.000000   0.000000   0.000202
   48  C  15  S   0.000000   0.000000   0.000000   0.000000  -0.011724
   49  C  15  X   0.000000   0.000000   0.000000   0.000000  -0.001613
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000  -0.016309
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.003380  -0.004887  -0.004382   0.000000   0.000000
   53  C  16  S   0.042290   0.061736   0.060652   0.000000   0.000000
   54  C  16  X   0.070346   0.015934   0.068076   0.000000   0.000000
   55  C  16  Y   0.051988   0.063489   0.001930   0.000000   0.000000
   56  C  16  Z   0.000000   0.000000   0.000000   0.192250   0.000000
   57  H  17  S   0.000000   0.000000   0.000000   0.000000   0.002153
   58  H  18  S  -0.008369  -0.001682  -0.015221   0.000000   0.000000
   59  H  19  S   0.000000   0.000000   0.000000   0.000000  -0.005621
   60  H  20  S  -0.010147  -0.014958  -0.000683   0.000000   0.000000

                     46         47         48         49         50

   46  H  14  S   0.607993
   47  C  15  S   0.000000   2.070646
   48  C  15  S   0.000000  -0.051566   0.779682
   49  C  15  X   0.000000   0.000000   0.000000   0.614183
   50  C  15  Y   0.000000   0.000000   0.000000   0.000000   0.617767
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000202   0.000000   0.000000   0.000000   0.000000
   53  C  16  S  -0.011724   0.000000   0.000000   0.000000   0.000000
   54  C  16  X  -0.001613   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.016309   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  -0.006886   0.137993   0.007649   0.253615
   58  H  18  S   0.002153   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.000000  -0.006921   0.140886   0.236685   0.023726
   60  H  20  S  -0.005621   0.000000   0.000000   0.000000   0.000000

                     51         52         53         54         55

   51  C  15  Z   0.820178
   52  C  16  S   0.000000   2.070646
   53  C  16  S   0.000000  -0.051566   0.779682
   54  C  16  X   0.000000   0.000000   0.000000   0.614183
   55  C  16  Y   0.000000   0.000000   0.000000   0.000000   0.617767
   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  -0.006886   0.137993   0.007649   0.253615
   59  H  19  S   0.000000   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.000000  -0.006921   0.140886   0.236685   0.023726

                     56         57         58         59         60

   56  C  16  Z   0.820178
   57  H  17  S   0.000000   0.597477
   58  H  18  S   0.000000   0.000000   0.597477
   59  H  19  S   0.000000  -0.024504   0.000000   0.595508
   60  H  20  S   0.000000   0.000000  -0.024504   0.000000   0.595508

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C   1  S     1.99268     1.98630
              2  C   1  S     1.12316     1.02535
              3  C   1  X     0.93640     0.98157
              4  C   1  Y     0.95387     1.00638
              5  C   1  Z     0.99112     0.99023
              6  C   2  S     1.99268     1.98630
              7  C   2  S     1.12316     1.02535
              8  C   2  X     0.93640     0.98157
              9  C   2  Y     0.95387     1.00638
             10  C   2  Z     0.99112     0.99023
             11  C   3  S     1.99278     1.98678
             12  C   3  S     1.13325     1.02155
             13  C   3  X     0.95933     1.01259
             14  C   3  Y     0.97413     1.00952
             15  C   3  Z     1.00300     1.00330
             16  C   4  S     1.99278     1.98678
             17  C   4  S     1.13325     1.02155
             18  C   4  X     0.95933     1.01259
             19  C   4  Y     0.97413     1.00952
             20  C   4  Z     1.00300     1.00330
             21  C   5  S     1.99276     1.98674
             22  C   5  S     1.13133     1.01937
             23  C   5  X     0.96755     1.01446
             24  C   5  Y     0.96984     1.01123
             25  C   5  Z     1.00228     1.00265
             26  C   6  S     1.99276     1.98674
             27  C   6  S     1.13133     1.01937
             28  C   6  X     0.96755     1.01446
             29  C   6  Y     0.96984     1.01123
             30  C   6  Z     1.00228     1.00265
             31  H   7  S     0.93886     0.97058
             32  H   8  S     0.93886     0.97058
             33  H   9  S     0.93663     0.96834
             34  H  10  S     0.93663     0.96834
             35  C  11  S     1.99289     1.98686
             36  C  11  S     1.13886     1.02610
             37  C  11  X     0.94409     0.99432
             38  C  11  Y     0.98757     1.02286
             39  C  11  Z     0.99361     0.99303
             40  C  12  S     1.99289     1.98686
             41  C  12  S     1.13886     1.02610
             42  C  12  X     0.94409     0.99432
             43  C  12  Y     0.98757     1.02286
             44  C  12  Z     0.99361     0.99303
             45  H  13  S     0.93922     0.97107
             46  H  14  S     0.93922     0.97107
             47  C  15  S     1.99293     1.98715
             48  C  15  S     1.14798     1.02060
             49  C  15  X     0.98971     1.02929
             50  C  15  Y     0.99099     1.02757
             51  C  15  Z     1.01000     1.01078
             52  C  16  S     1.99293     1.98715
             53  C  16  S     1.14798     1.02060
             54  C  16  X     0.98971     1.02929
             55  C  16  Y     0.99099     1.02757
             56  C  16  Z     1.01000     1.01078
             57  H  17  S     0.93770     0.96726
             58  H  18  S     0.93770     0.96726
             59  H  19  S     0.93550     0.96615
             60  H  20  S     0.93550     0.96615

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

             1           2           3           4           5

    1    4.7590050
    2   -0.0104812   4.7590050
    3    0.5032032  -0.0294752   4.7810571
    4   -0.0294752   0.5032032  -0.0122144   4.7810571
    5   -0.0292267   0.5020563   0.5156612  -0.0334143   4.7772345
    6    0.5020563  -0.0292267  -0.0334143   0.5156612  -0.0115390
    7   -0.0263673   0.0014148   0.3948866   0.0000421  -0.0263380
    8    0.0014148  -0.0263673   0.0000421   0.3948866   0.0014375
    9    0.0014145  -0.0254423  -0.0265075   0.0014413   0.3949926
   10   -0.0254423   0.0014145   0.0014413  -0.0265075   0.0000340
   11    0.0000153   0.4045085   0.0007960  -0.0296609  -0.0247387
   12    0.4045085   0.0000153  -0.0296609   0.0007960   0.0008684
   13   -0.0000008  -0.0264471  -0.0000180  -0.0040258   0.0010868
   14   -0.0264471  -0.0000008  -0.0040258  -0.0000180   0.0000238
   15    0.0000001  -0.0247070   0.0000135   0.0007154  -0.0037162
   16   -0.0247070   0.0000001   0.0007154   0.0000135  -0.0000076
   17   -0.0000003  -0.0036048  -0.0000084   0.0000139  -0.0006800
   18   -0.0036048  -0.0000003   0.0000139  -0.0000084  -0.0000005
   19    0.0000000   0.0013575   0.0000001  -0.0000166   0.0000141
   20    0.0013575   0.0000000  -0.0000166   0.0000001   0.0000001

             6           7           8           9          10

    6    4.7772345
    7    0.0014375   0.6016620
    8   -0.0263380   0.0000020   0.6016620
    9    0.0000340  -0.0041727  -0.0000364   0.5992584
   10    0.3949926  -0.0000364  -0.0041727   0.0000021   0.5992584
   11    0.0008684  -0.0000150  -0.0042119  -0.0031566  -0.0000161
   12   -0.0247387  -0.0042119  -0.0000150  -0.0000161  -0.0031566
   13    0.0000238   0.0000004   0.0005221   0.0000205  -0.0000014
   14    0.0010868   0.0005221   0.0000004  -0.0000014   0.0000205
   15   -0.0000076   0.0000001   0.0000373  -0.0007791   0.0000001
   16   -0.0037162   0.0000373   0.0000001   0.0000001  -0.0007791
   17   -0.0000005   0.0000023   0.0000008  -0.0004055   0.0000000
   18   -0.0006800   0.0000008   0.0000023   0.0000000  -0.0004055
   19    0.0000001   0.0000000  -0.0000024  -0.0000111   0.0000000
   20    0.0000141  -0.0000024   0.0000000   0.0000000  -0.0000111

            11          12          13          14          15

   11    4.7669468
   12    0.0000001   4.7669468
   13    0.3929757   0.0000000   0.6079931
   14    0.0000000   0.3929757   0.0000000   0.6079931
   15    0.6034307   0.0000000  -0.0294449   0.0000000   4.7993235
   16    0.0000000   0.6034307   0.0000000  -0.0294449   0.0000000
   17   -0.0251188   0.0000000   0.0021531   0.0000000   0.3923709
   18    0.0000000  -0.0251188   0.0000000   0.0021531   0.0000000
   19   -0.0256040   0.0000000  -0.0056209   0.0000000   0.3943762
   20    0.0000000  -0.0256040   0.0000000  -0.0056209   0.0000000

            16          17          18          19          20

   16    4.7993235
   17    0.0000000   0.5974768
   18    0.3923709   0.0000000   0.5974768
   19    0.0000000  -0.0245045   0.0000000   0.5955078
   20    0.3943762   0.0000000  -0.0245045   0.0000000   0.5955078

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             5.997223    0.002777         5.989834    0.010166
    2 C             5.997223    0.002777         5.989834    0.010166
    3 C             6.062489   -0.062489         6.033746   -0.033746
    4 C             6.062489   -0.062489         6.033746   -0.033746
    5 C             6.063748   -0.063748         6.034457   -0.034457
    6 C             6.063748   -0.063748         6.034457   -0.034457
    7 H             0.938864    0.061136         0.970585    0.029415
    8 H             0.938864    0.061136         0.970585    0.029415
    9 H             0.936635    0.063365         0.968336    0.031664
   10 H             0.936635    0.063365         0.968336    0.031664
   11 C             6.057020   -0.057020         6.023175   -0.023175
   12 C             6.057020   -0.057020         6.023175   -0.023175
   13 H             0.939217    0.060783         0.971069    0.028931
   14 H             0.939217    0.060783         0.971069    0.028931
   15 C             6.131613   -0.131613         6.075386   -0.075386
   16 C             6.131613   -0.131613         6.075386   -0.075386
   17 H             0.937695    0.062305         0.967262    0.032738
   18 H             0.937695    0.062305         0.967262    0.032738
   19 H             0.935496    0.064504         0.966150    0.033850
   20 H             0.935496    0.064504         0.966150    0.033850

          -------------------------------
          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  0.106        1   3  1.396  1.390        1   6  1.395  1.392
    1  12  1.496  1.034        2   4  1.396  1.390        2   5  1.395  1.392
    2  11  1.496  1.034        3   4  2.755  0.105        3   5  1.382  1.456
    3   7  1.083  0.970        4   6  1.382  1.456        4   8  1.083  0.970
    5   6  2.767  0.106        5   9  1.081  0.969        6  10  1.081  0.969
   11  13  1.084  0.968       11  15  1.314  1.944       12  14  1.084  0.968
   12  16  1.314  1.944       15  17  1.080  0.974       15  19  1.081  0.976
   16  18  1.080  0.974       16  20  1.081  0.976

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.980       3.980       0.000
    2 C                 3.980       3.980       0.000
    3 C                 3.979       3.979       0.000
    4 C                 3.979       3.979       0.000
    5 C                 3.979       3.979       0.000
    6 C                 3.979       3.979       0.000
    7 H                 0.996       0.996       0.000
    8 H                 0.996       0.996       0.000
    9 H                 0.996       0.996       0.000
   10 H                 0.996       0.996       0.000
   11 C                 3.976       3.976       0.000
   12 C                 3.976       3.976       0.000
   13 H                 0.996       0.996       0.000
   14 H                 0.996       0.996       0.000
   15 C                 3.975       3.975       0.000
   16 C                 3.975       3.975       0.000
   17 H                 0.996       0.996       0.000
   18 H                 0.996       0.996       0.000
   19 H                 0.996       0.996       0.000
   20 H                 0.996       0.996       0.000

 MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS):
 IELM   = 340290169  IEMW   = 340295659  IDENSA = 340296334  IDENSB = 340298164  LAST   = 340300030

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000    0.000000    0.000000
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    108.12%,  TOTAL =     123.71%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.01 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    728.33%,  TOTAL =     124.59%
      396900 WORDS OF    DYNAMIC MEMORY USED
      167678 BYTES OF    HEAP MEMORY    USED,       81271 BYTES REMAIN IN USE
 EXECUTION OF FIREFLY TERMINATED NORMALLY 20:32:27  9-MAY-2014