File: dvb_sp.out

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----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 12:26:03 IST 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem     1K-blocks      Used Available Use% Mounted on
/dev/sda11     254243428 112973816 128331732  47% /
GAMESS temporary binary files will be written to /scr/sagar
GAMESS supplementary output files will be written to /home/sagar/gamess/scratch
Copying input file dvb_sp.inp to your run's scratch directory...
 
Assuming a single but multicore node.
 

 Distributed Data Interface kickoff program.
 Initiating 4 compute processes on 1 nodes to run the following command:
 /home/sagar/gamess/gamess.02.x dvb_sp 

          ******************************************************
          *         GAMESS VERSION = 20 APR 2017 (R1)          *
          *             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)        *
          **************** 64 BIT LINUX VERSION ****************

  SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
  AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
  CONTRIBUTIONS TO THE CODE:
     IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
     ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
     BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
     DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
     DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
     TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
     MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
     TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
     PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV

  ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY:
          JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
          TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
     UNIVERSITY OF AARHUS: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
          WEI LI, PIOTR PIECUCH
     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
          OLIVIER QUINET, BENOIT CHAMPAGNE
     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
     INSTITUTE FOR MOLECULAR SCIENCE:
          KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
     KYUSHU UNIVERSITY:
          HARUYUKI NAKANO,
          FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
          HIROTOSHI MORI AND EISAKU MIYOSHI
     PENNSYLVANIA STATE UNIVERSITY:
          TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
          SHARON HAMMES-SCHIFFER
     WASEDA UNIVERSITY:
          MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
          TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO,
          YUYA NAKAJIMA, HIROMI NAKAI
     NANJING UNIVERSITY: SHUHUA LI
     UNIVERSITY OF NEBRASKA:
          PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
     UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
     N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
          MARIA BARYSZ
     UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN
     TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
     NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
     MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV


 PARALLEL VERSION RUNNING ON        4 PROCESSORS IN        1 NODES.

 EXECUTION OF GAMESS BEGUN Mon Aug 14 12:26:03 2017

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS NPRINT=3                                     
 INPUT CARD>         RUNTYP=ENERGY SCFTYP=RHF DFTTYP=B3LYP                                  
 INPUT CARD>         AIMPAC=.t. $END                                                        
 INPUT CARD> $BASIS  GBASIS=STO NGAUSS=3 $END                                               
 INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
 INPUT CARD> $DATA                                                                          
 INPUT CARD>divinylbenzene                                                                  
 INPUT CARD>cnh 2                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> C           6.0  -1.4152533224   0.2302217854   0.0000000000                   
 INPUT CARD> C           6.0   1.4152533224  -0.2302217854   0.0000000000                   
 INPUT CARD> C           6.0  -0.4951331558   1.3144608674   0.0000000000                   
 INPUT CARD> C           6.0   0.4951331558  -1.3144608674   0.0000000000                   
 INPUT CARD> C           6.0   0.8894090436   1.0909493743   0.0000000000                   
 INPUT CARD> C           6.0  -0.8894090436  -1.0909493743   0.0000000000                   
 INPUT CARD> H           1.0  -0.8795511985   2.3437343748   0.0000000000                   
 INPUT CARD> H           1.0   0.8795511985  -2.3437343748   0.0000000000                   
 INPUT CARD> H           1.0   1.5779041557   1.9450061275   0.0000000000                   
 INPUT CARD> H           1.0  -1.5779041557  -1.9450061275   0.0000000000                   
 INPUT CARD> C           6.0   2.8845844962  -0.5210893778   0.0000000000                   
 INPUT CARD> C           6.0  -2.8845844962   0.5210893778   0.0000000000                   
 INPUT CARD> H           1.0   3.1403356810  -1.5919605685   0.0000000000                   
 INPUT CARD> H           1.0  -3.1403356810   1.5919605685   0.0000000000                   
 INPUT CARD> C           6.0   3.8800428103   0.3822535424   0.0000000000                   
 INPUT CARD> C           6.0  -3.8800428103  -0.3822535424   0.0000000000                   
 INPUT CARD> H           1.0   3.6946765858   1.4624389570   0.0000000000                   
 INPUT CARD> H           1.0  -3.6946765858  -1.4624389570   0.0000000000                   
 INPUT CARD> H           1.0   4.9316453546   0.0711049543   0.0000000000                   
 INPUT CARD> H           1.0  -4.9316453546  -0.0711049543   0.0000000000                   
 INPUT CARD> $END                                                                           
    1000000 WORDS OF MEMORY AVAILABLE

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


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

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

 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 IXX=   109.440   IYY=   736.960   IZZ=   846.400

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0     2.6723873767       -0.4474975755        0.0000000000
 C           6.0    -2.6723873767        0.4474975755        0.0000000000
 C           6.0     0.9240960654       -2.4882983238        0.0000000000
 C           6.0    -0.9240960654        2.4882983238        0.0000000000
 C           6.0    -1.6903153450       -2.0537513083        0.0000000000
 C           6.0     1.6903153450        2.0537513083        0.0000000000
 H           1.0     1.6414811999       -4.4367028535        0.0000000000
 H           1.0    -1.6414811999        4.4367028535        0.0000000000
 H           1.0    -2.9988792133       -3.6616122240        0.0000000000
 H           1.0     2.9988792133        3.6616122240        0.0000000000
 C           6.0    -5.4464326291        1.0100734457        0.0000000000
 C           6.0     5.4464326291       -1.0100734457        0.0000000000
 H           1.0    -5.9203094679        3.0359538093        0.0000000000
 H           1.0     5.9203094679       -3.0359538093        0.0000000000
 C           6.0    -7.3354999945       -0.6882242783        0.0000000000
 C           6.0     7.3354999945        0.6882242783        0.0000000000
 H           1.0    -6.9947119163       -2.7310867941        0.0000000000
 H           1.0     6.9947119163        2.7310867941        0.0000000000
 H           1.0    -9.3199827904       -0.0909969393        0.0000000000
 H           1.0     9.3199827904        0.0909969393        0.0000000000

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

                1 C          2 C          3 C          4 C          5 C     

   1 C       0.0000000    2.8677127 *  1.4220392 *  2.4567501 *  2.4601465 *
   2 C       2.8677127 *  0.0000000    2.4567501 *  1.4220392 *  1.4219724 *
   3 C       1.4220392 *  2.4567501 *  0.0000000    2.8092449 *  1.4024673 *
   4 C       2.4567501 *  1.4220392 *  2.8092449 *  0.0000000    2.4375094 *
   5 C       2.4601465 *  1.4219724 *  1.4024673 *  2.4375094 *  0.0000000  
   6 C       1.4219724 *  2.4601465 *  2.4375094 *  1.4024673 *  2.8151156 *
   7 H       2.1803468 *  3.4483878    1.0987180 *  3.9079598    2.1676463 *
   8 H       3.4483878    2.1803468 *  3.9079598    1.0987180 *  3.4346979  
   9 H       3.4495619    2.1813005 *  2.1668113 *  3.4346060    1.0970134 *
  10 H       2.1813005 *  3.4495619    3.4346060    2.1668113 *  3.9121171  
  11 C       4.3649827    1.4978445 *  3.8460026    2.5177204 *  2.5650329 *
  12 C       1.4978445 *  4.3649827    2.5177204 *  3.8460026    3.8167745  
  13 H       4.9064997    2.1977811 *  4.6544515    2.6597185 *  3.5020960  
  14 H       2.1977811 *  4.9064997    2.6597185 *  4.6544515    4.0607702  
  15 C       5.2974782    2.5397467 *  4.4733852    3.7863509    3.0734574  
  16 C       2.5397467 *  5.2974782    3.7863509    4.4733852    4.9917930  
  17 H       5.2564002    2.8391673 *  4.1924221    4.2365376    2.8297580 *
  18 H       2.8391673 *  5.2564002    4.2365376    4.1924221    5.2472500  
  19 H       6.3488929    3.5292791    5.5673925    4.6478418    4.1689036  
  20 H       3.5292791    6.3488929    4.6478418    5.5673925    5.9359114  

                6 C          7 H          8 H          9 H         10 H     

   1 C       1.4219724 *  2.1803468 *  3.4483878    3.4495619    2.1813005 *
   2 C       2.4601465 *  3.4483878    2.1803468 *  2.1813005 *  3.4495619  
   3 C       2.4375094 *  1.0987180 *  3.9079598    2.1668113 *  3.4346060  
   4 C       1.4024673 *  3.9079598    1.0987180 *  3.4346060    2.1668113 *
   5 C       2.8151156 *  2.1676463 *  3.4346979    1.0970134 *  3.9121171  
   6 C       0.0000000    3.4346979    2.1676463 *  3.9121171    1.0970134 *
   7 H       3.4346979    0.0000000    5.0066760    2.4895925 *  4.3452263  
   8 H       2.1676463 *  5.0066760    0.0000000    4.3452263    2.4895925 *
   9 H       3.9121171    2.4895925 *  4.3452263    0.0000000    5.0091238  
  10 H       1.0970134 *  4.3452263    2.4895925 *  5.0091238    0.0000000  
  11 C       3.8167745    4.7303206    2.7096482 *  2.7908853 *  4.6841588  
  12 C       2.5650329 *  2.7096482 *  4.7303206    4.6841588    2.7908853 *
  13 H       4.0607702    5.6257609    2.3825009 *  3.8666944    4.7314298  
  14 H       3.5020960    2.3825009 *  5.6257609    4.7314298    3.8666944  
  15 C       4.9917930    5.1479260    4.0538821    2.7824518 *  5.9334073  
  16 C       3.0734574    4.0538821    5.1479260    5.9334073    2.7824518 *
  17 H       5.2472500    4.6583518    4.7341194    2.1710819 *  6.2778013  
  18 H       2.8297580 *  4.7341194    4.6583518    6.2778013    2.1710819 *
  19 H       5.9359114    6.2397796    4.7170877    3.8417555    6.8146121  
  20 H       4.1689036    4.7170877    6.2397796    6.8146121    3.8417555  

               11 C         12 C         13 H         14 H         15 C     

   1 C       4.3649827    1.4978445 *  4.9064997    2.1977811 *  5.2974782  
   2 C       1.4978445 *  4.3649827    2.1977811 *  4.9064997    2.5397467 *
   3 C       3.8460026    2.5177204 *  4.6544515    2.6597185 *  4.4733852  
   4 C       2.5177204 *  3.8460026    2.6597185 *  4.6544515    3.7863509  
   5 C       2.5650329 *  3.8167745    3.5020960    4.0607702    3.0734574  
   6 C       3.8167745    2.5650329 *  4.0607702    3.5020960    4.9917930  
   7 H       4.7303206    2.7096482 *  5.6257609    2.3825009 *  5.1479260  
   8 H       2.7096482 *  4.7303206    2.3825009 *  5.6257609    4.0538821  
   9 H       2.7908853 *  4.6841588    3.8666944    4.7314298    2.7824518 *
  10 H       4.6841588    2.7908853 *  4.7314298    3.8666944    5.9334073  
  11 C       0.0000000    5.8625462    1.1009876 *  6.3847195    1.3442342 *
  12 C       5.8625462    0.0000000    6.3847195    1.1009876 *  6.7660519  
  13 H       1.1009876 *  6.3847195    0.0000000    7.0416040    2.1082429 *
  14 H       6.3847195    1.1009876 *  7.0416040    0.0000000    7.1238406  
  15 C       1.3442342 *  6.7660519    2.1082429 *  7.1238406    0.0000000  
  16 C       6.7660519    1.3442342 *  7.1238406    2.1082429 *  7.7976535  
  17 H       2.1425765 *  6.6462633    3.1042955    6.8362394    1.0959750 *
  18 H       6.6462633    2.1425765 *  6.8362394    3.1042955    7.7961057  
  19 H       2.1309980 *  7.8291721    2.4442948 *  8.2140051    1.0966683 *
  20 H       7.8291721    2.1309980 *  8.2140051    2.4442948 *  8.8233430  

               16 C         17 H         18 H         19 H         20 H     

   1 C       2.5397467 *  5.2564002    2.8391673 *  6.3488929    3.5292791  
   2 C       5.2974782    2.8391673 *  5.2564002    3.5292791    6.3488929  
   3 C       3.7863509    4.1924221    4.2365376    5.5673925    4.6478418  
   4 C       4.4733852    4.2365376    4.1924221    4.6478418    5.5673925  
   5 C       4.9917930    2.8297580 *  5.2472500    4.1689036    5.9359114  
   6 C       3.0734574    5.2472500    2.8297580 *  5.9359114    4.1689036  
   7 H       4.0538821    4.6583518    4.7341194    6.2397796    4.7170877  
   8 H       5.1479260    4.7341194    4.6583518    4.7170877    6.2397796  
   9 H       5.9334073    2.1710819 *  6.2778013    3.8417555    6.8146121  
  10 H       2.7824518 *  6.2778013    2.1710819 *  6.8146121    3.8417555  
  11 C       6.7660519    2.1425765 *  6.6462633    2.1309980 *  7.8291721  
  12 C       1.3442342 *  6.6462633    2.1425765 *  7.8291721    2.1309980 *
  13 H       7.1238406    3.1042955    6.8362394    2.4442948 *  8.2140051  
  14 H       2.1082429 *  6.8362394    3.1042955    8.2140051    2.4442948 *
  15 C       7.7976535    1.0959750 *  7.7961057    1.0966683 *  8.8233430  
  16 C       0.0000000    7.7961057    1.0959750 *  8.8233430    1.0966683 *
  17 H       7.7961057    0.0000000    7.9471662    1.8616933 *  8.7615745  
  18 H       1.0959750 *  7.9471662    0.0000000    8.7615745    1.8616933 *
  19 H       8.8233430    1.8616933 *  8.7615745    0.0000000    9.8643159  
  20 H       1.0966683 *  8.7615745    1.8616933 *  9.8643159    0.0000000  

  * ... LESS THAN  3.000


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

  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 C         

      3   S       1            71.6168373    0.154328967295
      3   S       2            13.0450963    0.535328142282
      3   S       3             3.5305122    0.444634542185

      4   L       4             2.9412494   -0.099967229187    0.155916274999
      4   L       5             0.6834831    0.399512826089    0.607683718598
      4   L       6             0.2222899    0.700115468880    0.391957393099

 C         

      7   S       7            71.6168373    0.154328967295
      7   S       8            13.0450963    0.535328142282
      7   S       9             3.5305122    0.444634542185

      8   L      10             2.9412494   -0.099967229187    0.155916274999
      8   L      11             0.6834831    0.399512826089    0.607683718598
      8   L      12             0.2222899    0.700115468880    0.391957393099

 C         

     11   S      13            71.6168373    0.154328967295
     11   S      14            13.0450963    0.535328142282
     11   S      15             3.5305122    0.444634542185

     12   L      16             2.9412494   -0.099967229187    0.155916274999
     12   L      17             0.6834831    0.399512826089    0.607683718598
     12   L      18             0.2222899    0.700115468880    0.391957393099

 H         

     14   S      19             3.4252509    0.154328967295
     14   S      20             0.6239137    0.535328142282
     14   S      21             0.1688554    0.444634542185

 H         

     16   S      22             3.4252509    0.154328967295
     16   S      23             0.6239137    0.535328142282
     16   S      24             0.1688554    0.444634542185

 C         

     19   S      25            71.6168373    0.154328967295
     19   S      26            13.0450963    0.535328142282
     19   S      27             3.5305122    0.444634542185

     20   L      28             2.9412494   -0.099967229187    0.155916274999
     20   L      29             0.6834831    0.399512826089    0.607683718598
     20   L      30             0.2222899    0.700115468880    0.391957393099

 H         

     22   S      31             3.4252509    0.154328967295
     22   S      32             0.6239137    0.535328142282
     22   S      33             0.1688554    0.444634542185

 C         

     25   S      34            71.6168373    0.154328967295
     25   S      35            13.0450963    0.535328142282
     25   S      36             3.5305122    0.444634542185

     26   L      37             2.9412494   -0.099967229187    0.155916274999
     26   L      38             0.6834831    0.399512826089    0.607683718598
     26   L      39             0.2222899    0.700115468880    0.391957393099

 H         

     28   S      40             3.4252509    0.154328967295
     28   S      41             0.6239137    0.535328142282
     28   S      42             0.1688554    0.444634542185

 H         

     30   S      43             3.4252509    0.154328967295
     30   S      44             0.6239137    0.535328142282
     30   S      45             0.1688554    0.444634542185

 TOTAL NUMBER OF BASIS SET SHELLS             =   30
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   60
 NUMBER OF ELECTRONS                          =   70
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   35
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   35
 TOTAL NUMBER OF ATOMS                        =   20
 THE NUCLEAR REPULSION ENERGY IS      445.9370123699

     LEBEDEV GRID-BASED DFT OPTIONS
     ------------------------------
     DFTTYP=B3LYP   
     NRAD  =      96     NLEB  =     302
     NRAD0 =      24     NLEB0 =     110
     SWOFF =    5.00E-03 (PURE SCF -> DFT)
     SWITCH=    3.00E-04 (COARSE -> TIGHT GRID)
     THRESH=    0.00E+00 GTHRE=    1.00E+00

 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 DFTTYP=B3LYP        TDDFT =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =PRINAXIS
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=      -1     NOSYM =       0     MAXIT =      30     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       T     FRIEND=        
 NPRINT=       3     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=     1000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   4 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=     1000000 WORDS.
 TIMLIM=      525600.00 MINUTES, OR     365.0 DAYS.
 PARALL= T  BALTYP=  DLB     KDIAG=    0  COREFL= F
 MXSEQ2=     300 MXSEQ3=     150  mem10=         0

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

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0
          EXTRAPOLATION IN EFFECT
          DIIS IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=     1    60     2     1

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

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

     ------------------------------------------
     THE POINT GROUP IS 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     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS   0.00%

          ********************
          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   0.000303  -0.000814   0.000136   0.000000
    7  C  2  S    0.000303   0.021870  -0.035244   0.005902   0.000000
    8  C  2  X    0.000814   0.035244  -0.052682   0.010215   0.000000
    9  C  2  Y   -0.000136  -0.005902   0.010215   0.006607   0.000000
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000   0.008318
   11  C  3  S    0.000001   0.035571  -0.038393  -0.044817   0.000000
   12  C  3  S    0.035571   0.353710  -0.247141  -0.288491   0.000000
   13  C  3  X    0.038393   0.247141  -0.020320  -0.262610   0.000000
   14  C  3  Y    0.044817   0.288491  -0.262610  -0.101898   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.204650
   16  C  4  S    0.000000   0.001586  -0.002876   0.002347   0.000000
   17  C  4  S    0.001586   0.056188  -0.064682   0.052800   0.000000
   18  C  4  X    0.002876   0.064682  -0.058660   0.066910   0.000000
   19  C  4  Y   -0.002347  -0.052800   0.066910  -0.031311   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.023307
   21  C  5  S    0.000000   0.001566  -0.003444  -0.001268   0.000000
   22  C  5  S    0.001566   0.055779  -0.077848  -0.028662   0.000000
   23  C  5  X    0.003444   0.077848  -0.096456  -0.044025   0.000000
   24  C  5  Y    0.001268   0.028662  -0.044025   0.006910   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.023119
   26  C  6  S    0.000001   0.035577  -0.021571   0.054940   0.000000
   27  C  6  S    0.035577   0.353743  -0.138843   0.353620   0.000000
   28  C  6  X    0.021571   0.138843   0.133677   0.180827   0.000000
   29  C  6  Y   -0.054940  -0.353620   0.180827  -0.255874   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.204675
   31  H  7  S    0.005093   0.093008  -0.030196  -0.116846   0.000000
   32  H  8  S    0.000080   0.005902  -0.006517   0.007378   0.000000
   33  H  9  S    0.000079   0.005884  -0.008541  -0.004840   0.000000
   34  H 10  S    0.005080   0.092845   0.009544   0.120122   0.000000
   35  C 11  S    0.000000   0.000000  -0.000000   0.000000   0.000000
   36  C 11  S    0.000000   0.000260  -0.000566   0.000102   0.000000
   37  C 11  X    0.000000   0.000566  -0.001167   0.000224   0.000000
   38  C 11  Y   -0.000000  -0.000102   0.000224   0.000043   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000083
   40  C 12  S    0.000000   0.029550   0.048306  -0.009796   0.000000
   41  C 12  S    0.029550   0.317606   0.344966  -0.069959   0.000000
   42  C 12  X   -0.048306  -0.344966  -0.300232   0.096966   0.000000
   43  C 12  Y    0.009796   0.069959   0.096966   0.158241   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.177906
   45  H 13  S    0.000000   0.000082  -0.000163   0.000066   0.000000
   46  H 14  S    0.004869   0.090067   0.091769  -0.073136   0.000000
   47  C 15  S    0.000000   0.000000  -0.000000  -0.000000   0.000000
   48  C 15  S    0.000000   0.000007  -0.000019  -0.000000   0.000000
   49  C 15  X    0.000000   0.000019  -0.000048  -0.000001   0.000000
   50  C 15  Y    0.000000   0.000000  -0.000001   0.000002   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000002
   52  C 16  S    0.000000   0.001159   0.002722   0.000663   0.000000
   53  C 16  S    0.001159   0.046884   0.069070   0.016822   0.000000
   54  C 16  X   -0.002722  -0.069070  -0.092295  -0.027126   0.000000
   55  C 16  Y   -0.000663  -0.016822  -0.027126   0.012475   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.019082
   57  H 17  S    0.000000   0.000024  -0.000053  -0.000013   0.000000
   58  H 18  S    0.000741   0.024680   0.029719   0.021855   0.000000
   59  H 19  S    0.000000   0.000000  -0.000001   0.000000   0.000000
   60  H 20  S    0.000058   0.004808   0.008106   0.000657   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   0.001586   0.002876  -0.002347   0.000000
   12  C  3  S    0.001586   0.056188   0.064682  -0.052800   0.000000
   13  C  3  X   -0.002876  -0.064682  -0.058660   0.066910   0.000000
   14  C  3  Y    0.002347   0.052800   0.066910  -0.031311   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.023307
   16  C  4  S    0.000001   0.035571   0.038393   0.044817   0.000000
   17  C  4  S    0.035571   0.353710   0.247141   0.288491   0.000000
   18  C  4  X   -0.038393  -0.247141  -0.020320  -0.262610   0.000000
   19  C  4  Y   -0.044817  -0.288491  -0.262610  -0.101898   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.204650
   21  C  5  S    0.000001   0.035577   0.021571  -0.054940   0.000000
   22  C  5  S    0.035577   0.353743   0.138843  -0.353620   0.000000
   23  C  5  X   -0.021571  -0.138843   0.133677   0.180827   0.000000
   24  C  5  Y    0.054940   0.353620   0.180827  -0.255874   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.204675
   26  C  6  S    0.000000   0.001566   0.003444   0.001268   0.000000
   27  C  6  S    0.001566   0.055779   0.077848   0.028662   0.000000
   28  C  6  X   -0.003444  -0.077848  -0.096456  -0.044025   0.000000
   29  C  6  Y   -0.001268  -0.028662  -0.044025   0.006910   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.023119
   31  H  7  S    0.000080   0.005902   0.006517  -0.007378   0.000000
   32  H  8  S    0.005093   0.093008   0.030196   0.116846   0.000000
   33  H  9  S    0.005080   0.092845  -0.009544  -0.120122   0.000000
   34  H 10  S    0.000079   0.005884   0.008541   0.004840   0.000000
   35  C 11  S    0.000000   0.029550  -0.048306   0.009796   0.000000
   36  C 11  S    0.029550   0.317606  -0.344966   0.069959   0.000000
   37  C 11  X    0.048306   0.344966  -0.300232   0.096966   0.000000
   38  C 11  Y   -0.009796  -0.069959   0.096966   0.158241   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.177906
   40  C 12  S    0.000000   0.000000   0.000000  -0.000000   0.000000
   41  C 12  S    0.000000   0.000260   0.000566  -0.000102   0.000000
   42  C 12  X   -0.000000  -0.000566  -0.001167   0.000224   0.000000
   43  C 12  Y    0.000000   0.000102   0.000224   0.000043   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000083
   45  H 13  S    0.004869   0.090067  -0.091769   0.073136   0.000000
   46  H 14  S    0.000000   0.000082   0.000163  -0.000066   0.000000
   47  C 15  S    0.000000   0.001159  -0.002722  -0.000663   0.000000
   48  C 15  S    0.001159   0.046884  -0.069070  -0.016822   0.000000
   49  C 15  X    0.002722   0.069070  -0.092295  -0.027126   0.000000
   50  C 15  Y    0.000663   0.016822  -0.027126   0.012475   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.019082
   52  C 16  S    0.000000   0.000000   0.000000   0.000000   0.000000
   53  C 16  S    0.000000   0.000007   0.000019   0.000000   0.000000
   54  C 16  X   -0.000000  -0.000019  -0.000048  -0.000001   0.000000
   55  C 16  Y   -0.000000  -0.000000  -0.000001   0.000002   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000002
   57  H 17  S    0.000741   0.024680  -0.029719  -0.021855   0.000000
   58  H 18  S    0.000000   0.000024   0.000053   0.000013   0.000000
   59  H 19  S    0.000058   0.004808  -0.008106  -0.000657   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   0.000389  -0.000362   0.000975   0.000000
   17  C  4  S    0.000389   0.025192  -0.014148   0.038096   0.000000
   18  C  4  X    0.000362   0.014148   0.001130   0.023050   0.000000
   19  C  4  Y   -0.000975  -0.038096   0.023050  -0.052376   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.009690
   21  C  5  S    0.000001   0.037289  -0.060992   0.010138   0.000000
   22  C  5  S    0.037289   0.363411  -0.381760   0.063453   0.000000
   23  C  5  X    0.060992   0.381760  -0.313316   0.087326   0.000000
   24  C  5  Y   -0.010138  -0.063453   0.087326   0.197560   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.212075
   26  C  6  S    0.000000   0.001704   0.000658   0.003901   0.000000
   27  C  6  S    0.001704   0.058556   0.014406   0.085395   0.000000
   28  C  6  X   -0.000658  -0.014406   0.020493  -0.023159   0.000000
   29  C  6  Y   -0.003901  -0.085395  -0.023159  -0.112885   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.024399
   31  H  7  S    0.061021   0.485749   0.160411  -0.435673   0.000000
   32  H  8  S    0.000011   0.001755  -0.001100   0.002970   0.000000
   33  H  9  S    0.005272   0.095346  -0.118154  -0.035339   0.000000
   34  H 10  S    0.000084   0.006109   0.003250   0.009633   0.000000
   35  C 11  S    0.000000   0.000002  -0.000007   0.000004   0.000000
   36  C 11  S    0.000002   0.001445  -0.002529   0.001389   0.000000
   37  C 11  X    0.000007   0.002529  -0.004068   0.002498   0.000000
   38  C 11  Y   -0.000004  -0.001389   0.002498  -0.000891   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000480
   40  C 12  S    0.000000   0.001261   0.002873   0.000939   0.000000
   41  C 12  S    0.001261   0.049214   0.070555   0.023063   0.000000
   42  C 12  X   -0.002873  -0.070555  -0.090747  -0.036243   0.000000
   43  C 12  Y   -0.000939  -0.023063  -0.036243   0.008284   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.020131
   45  H 13  S    0.000000   0.000188  -0.000301   0.000243   0.000000
   46  H 14  S    0.001315   0.036238   0.051956  -0.005695   0.000000
   47  C 15  S    0.000000   0.000000  -0.000000   0.000000   0.000000
   48  C 15  S    0.000000   0.000177  -0.000391   0.000085   0.000000
   49  C 15  X    0.000000   0.000391  -0.000818   0.000191   0.000000
   50  C 15  Y   -0.000000  -0.000085   0.000191   0.000015   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000057
   52  C 16  S    0.000000   0.000003   0.000010   0.000005   0.000000
   53  C 16  S    0.000003   0.001738   0.003073   0.001523   0.000000
   54  C 16  X   -0.000010  -0.003073  -0.005014  -0.002772   0.000000
   55  C 16  Y   -0.000005  -0.001523  -0.002772  -0.000793   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000581
   57  H 17  S    0.000003   0.000779  -0.001477  -0.000045   0.000000
   58  H 18  S    0.000002   0.000684   0.000992   0.000853   0.000000
   59  H 19  S    0.000000   0.000008  -0.000018   0.000004   0.000000
   60  H 20  S    0.000000   0.000192   0.000377   0.000116   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   0.001704  -0.000658  -0.003901   0.000000
   22  C  5  S    0.001704   0.058556  -0.014406  -0.085395   0.000000
   23  C  5  X    0.000658   0.014406   0.020493  -0.023159   0.000000
   24  C  5  Y    0.003901   0.085395  -0.023159  -0.112885   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.024399
   26  C  6  S    0.000001   0.037289   0.060992  -0.010138   0.000000
   27  C  6  S    0.037289   0.363411   0.381760  -0.063453   0.000000
   28  C  6  X   -0.060992  -0.381760  -0.313316   0.087326   0.000000
   29  C  6  Y    0.010138   0.063453   0.087326   0.197560   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.212075
   31  H  7  S    0.000011   0.001755   0.001100  -0.002970   0.000000
   32  H  8  S    0.061021   0.485749  -0.160411   0.435673   0.000000
   33  H  9  S    0.000084   0.006109  -0.003250  -0.009633   0.000000
   34  H 10  S    0.005272   0.095346   0.118154   0.035339   0.000000
   35  C 11  S    0.000000   0.001261  -0.002873  -0.000939   0.000000
   36  C 11  S    0.001261   0.049214  -0.070555  -0.023063   0.000000
   37  C 11  X    0.002873   0.070555  -0.090747  -0.036243   0.000000
   38  C 11  Y    0.000939   0.023063  -0.036243   0.008284   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.020131
   40  C 12  S    0.000000   0.000002   0.000007  -0.000004   0.000000
   41  C 12  S    0.000002   0.001445   0.002529  -0.001389   0.000000
   42  C 12  X   -0.000007  -0.002529  -0.004068   0.002498   0.000000
   43  C 12  Y    0.000004   0.001389   0.002498  -0.000891   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000480
   45  H 13  S    0.001315   0.036238  -0.051956   0.005695   0.000000
   46  H 14  S    0.000000   0.000188   0.000301  -0.000243   0.000000
   47  C 15  S    0.000000   0.000003  -0.000010  -0.000005   0.000000
   48  C 15  S    0.000003   0.001738  -0.003073  -0.001523   0.000000
   49  C 15  X    0.000010   0.003073  -0.005014  -0.002772   0.000000
   50  C 15  Y    0.000005   0.001523  -0.002772  -0.000793   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000581
   52  C 16  S    0.000000   0.000000   0.000000  -0.000000   0.000000
   53  C 16  S    0.000000   0.000177   0.000391  -0.000085   0.000000
   54  C 16  X   -0.000000  -0.000391  -0.000818   0.000191   0.000000
   55  C 16  Y    0.000000   0.000085   0.000191   0.000015   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000057
   57  H 17  S    0.000002   0.000684  -0.000992  -0.000853   0.000000
   58  H 18  S    0.000003   0.000779   0.001477   0.000045   0.000000
   59  H 19  S    0.000000   0.000192  -0.000377  -0.000116   0.000000
   60  H 20  S    0.000000   0.000008   0.000018  -0.000004   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   0.000380   0.000646   0.000785   0.000000
   27  C  6  S    0.000380   0.024839   0.025497   0.030979   0.000000
   28  C  6  X   -0.000646  -0.025497  -0.018643  -0.034247   0.000000
   29  C  6  Y   -0.000785  -0.030979  -0.034247  -0.032067   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.009544
   31  H  7  S    0.005261   0.095200   0.100177  -0.071648   0.000000
   32  H  8  S    0.000084   0.006108   0.000076   0.010164   0.000000
   33  H  9  S    0.061264   0.486726  -0.293429  -0.360542   0.000000
   34  H 10  S    0.000011   0.001735   0.001988   0.002422   0.000000
   35  C 11  S    0.000000   0.001051  -0.001988   0.001622   0.000000
   36  C 11  S    0.001051   0.044325  -0.052396   0.042739   0.000000
   37  C 11  X    0.001988   0.052396  -0.049742   0.055207   0.000000
   38  C 11  Y   -0.001622  -0.042739   0.055207  -0.027093   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.017940
   40  C 12  S    0.000000   0.000003   0.000009   0.000001   0.000000
   41  C 12  S    0.000003   0.001582   0.003108   0.000455   0.000000
   42  C 12  X   -0.000009  -0.003108  -0.005753  -0.000918   0.000000
   43  C 12  Y   -0.000001  -0.000455  -0.000918   0.000393   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000527
   45  H 13  S    0.000064   0.005153  -0.005545   0.006672   0.000000
   46  H 14  S    0.000006   0.001141   0.002098  -0.000271   0.000000
   47  C 15  S    0.000000   0.000120  -0.000341   0.000082   0.000000
   48  C 15  S    0.000120   0.013048  -0.021653   0.005238   0.000000
   49  C 15  X    0.000341   0.021653  -0.033403   0.009237   0.000000
   50  C 15  Y   -0.000082  -0.005238   0.009237   0.002549   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.004783
   52  C 16  S    0.000000   0.000000   0.000000   0.000000   0.000000
   53  C 16  S    0.000000   0.000025   0.000060   0.000018   0.000000
   54  C 16  X   -0.000000  -0.000060  -0.000136  -0.000044   0.000000
   55  C 16  Y   -0.000000  -0.000018  -0.000044  -0.000005   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000008
   57  H 17  S    0.000764   0.025192  -0.037285  -0.004761   0.000000
   58  H 18  S    0.000000   0.000025   0.000050   0.000027   0.000000
   59  H 19  S    0.000003   0.000835  -0.001527   0.000393   0.000000
   60  H 20  S    0.000000   0.000002   0.000004   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    0.000084   0.006108  -0.000076  -0.010164   0.000000
   32  H  8  S    0.005261   0.095200  -0.100177   0.071648   0.000000
   33  H  9  S    0.000011   0.001735  -0.001988  -0.002422   0.000000
   34  H 10  S    0.061264   0.486726   0.293429   0.360542   0.000000
   35  C 11  S    0.000000   0.000003  -0.000009  -0.000001   0.000000
   36  C 11  S    0.000003   0.001582  -0.003108  -0.000455   0.000000
   37  C 11  X    0.000009   0.003108  -0.005753  -0.000918   0.000000
   38  C 11  Y    0.000001   0.000455  -0.000918   0.000393   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000527
   40  C 12  S    0.000000   0.001051   0.001988  -0.001622   0.000000
   41  C 12  S    0.001051   0.044325   0.052396  -0.042739   0.000000
   42  C 12  X   -0.001988  -0.052396  -0.049742   0.055207   0.000000
   43  C 12  Y    0.001622   0.042739   0.055207  -0.027093   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.017940
   45  H 13  S    0.000006   0.001141  -0.002098   0.000271   0.000000
   46  H 14  S    0.000064   0.005153   0.005545  -0.006672   0.000000
   47  C 15  S    0.000000   0.000000  -0.000000  -0.000000   0.000000
   48  C 15  S    0.000000   0.000025  -0.000060  -0.000018   0.000000
   49  C 15  X    0.000000   0.000060  -0.000136  -0.000044   0.000000
   50  C 15  Y    0.000000   0.000018  -0.000044  -0.000005   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000008
   52  C 16  S    0.000000   0.000120   0.000341  -0.000082   0.000000
   53  C 16  S    0.000120   0.013048   0.021653  -0.005238   0.000000
   54  C 16  X   -0.000341  -0.021653  -0.033403   0.009237   0.000000
   55  C 16  Y    0.000082   0.005238   0.009237   0.002549   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.004783
   57  H 17  S    0.000000   0.000025  -0.000050  -0.000027   0.000000
   58  H 18  S    0.000764   0.025192   0.037285   0.004761   0.000000
   59  H 19  S    0.000000   0.000002  -0.000004  -0.000001   0.000000
   60  H 20  S    0.000003   0.000835   0.001527  -0.000393   0.000000

                     31         32         33         34         35

   31  H  7  S    1.000000
   32  H  8  S    0.000106   1.000000
   33  H  9  S    0.050494   0.000712   1.000000
   34  H 10  S    0.000712   0.050494   0.000105   1.000000
   35  C 11  S    0.000000   0.001125   0.000868   0.000000   1.000000
   36  C 11  S    0.000147   0.032620   0.027412   0.000170   0.248362
   37  C 11  X    0.000243   0.035318   0.018838   0.000337   0.000000
   38  C 11  Y   -0.000186   0.031806  -0.035956   0.000106   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S    0.001125   0.000000   0.000000   0.000868   0.000000
   41  C 12  S    0.032620   0.000147   0.000170   0.027412   0.000000
   42  C 12  X   -0.035318  -0.000243  -0.000337  -0.018838  -0.000000
   43  C 12  Y   -0.031806   0.000186  -0.000106   0.035956   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S    0.000014   0.061526   0.002479   0.000240   0.060698
   46  H 14  S    0.061526   0.000014   0.000240   0.002479   0.000000
   47  C 15  S    0.000000   0.000006   0.000892   0.000000   0.000002
   48  C 15  S    0.000035   0.001164   0.027916   0.000002   0.042836
   49  C 15  X    0.000073   0.001602   0.034037   0.000004   0.052826
   50  C 15  Y   -0.000031   0.001442  -0.023337   0.000002   0.047492
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S    0.000006   0.000000   0.000000   0.000892   0.000000
   53  C 16  S    0.001164   0.000035   0.000002   0.027916   0.000000
   54  C 16  X   -0.001602  -0.000073  -0.000004  -0.034037  -0.000000
   55  C 16  Y   -0.001442   0.000031  -0.000002   0.023337   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S    0.000297   0.000238   0.089436   0.000001   0.005606
   58  H 18  S    0.000238   0.000297   0.000001   0.089436   0.000000
   59  H 19  S    0.000002   0.000251   0.002637   0.000000   0.005772
   60  H 20  S    0.000251   0.000002   0.000000   0.002637   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  -0.000005   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    0.484450  -0.105563   0.451294   0.000000   0.000000
   46  H 14  S    0.000000   0.000001  -0.000000   0.000000   0.060698
   47  C 15  S    0.042836  -0.052826  -0.047492   0.000000   0.000000
   48  C 15  S    0.393154  -0.303283  -0.272656   0.000000   0.000000
   49  C 15  X    0.303283  -0.076287  -0.280289   0.000000   0.000000
   50  C 15  Y    0.272656  -0.280289  -0.016497   0.000000  -0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.235487   0.000000
   52  C 16  S    0.000000   0.000000  -0.000000   0.000000   0.000002
   53  C 16  S    0.000000   0.000000  -0.000000   0.000000   0.042836
   54  C 16  X   -0.000000  -0.000000   0.000000   0.000000  -0.052826
   55  C 16  Y    0.000000   0.000000   0.000000   0.000000  -0.047492
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S    0.099656  -0.049010  -0.118424   0.000000   0.000000
   58  H 18  S    0.000000   0.000000   0.000000   0.000000   0.005606
   59  H 19  S    0.101772  -0.125554  -0.035689   0.000000   0.000000
   60  H 20  S    0.000000   0.000000  -0.000000   0.000000   0.005772

                     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    0.484450   0.105563  -0.451294   0.000000   0.000000
   47  C 15  S    0.000000  -0.000000   0.000000   0.000000   0.006110
   48  C 15  S    0.000000  -0.000000   0.000000   0.000000   0.106040
   49  C 15  X    0.000000  -0.000000   0.000000   0.000000   0.048049
   50  C 15  Y   -0.000000   0.000000   0.000000   0.000000   0.126445
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S    0.042836   0.052826   0.047492   0.000000   0.000000
   53  C 16  S    0.393154   0.303283   0.272656   0.000000   0.000000
   54  C 16  X   -0.303283  -0.076287  -0.280289   0.000000  -0.000000
   55  C 16  Y   -0.272656  -0.280289  -0.016497   0.000000   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.235487   0.000000
   57  H 17  S    0.000000  -0.000000  -0.000000   0.000000   0.014616
   58  H 18  S    0.099656   0.049010   0.118424   0.000000   0.000000
   59  H 19  S    0.000000  -0.000000   0.000000   0.000000   0.054933
   60  H 20  S    0.101772   0.125554   0.035689   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    0.006110   0.000000   0.000000   0.000000   0.000000
   53  C 16  S    0.106040   0.000000   0.000000   0.000000   0.000000
   54  C 16  X   -0.048049  -0.000000  -0.000000  -0.000000  -0.000000
   55  C 16  Y   -0.126445  -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   0.061413   0.487322   0.076549  -0.458875
   58  H 18  S    0.014616   0.000000   0.000000   0.000000   0.000000
   59  H 19  S    0.000000   0.061313   0.486924  -0.445250   0.133997
   60  H 20  S    0.054933   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   0.061413   0.487322  -0.076549   0.458875
   59  H 19  S    0.000000   0.000000   0.000000  -0.000000  -0.000000
   60  H 20  S    0.000000   0.061313   0.486924   0.445250  -0.133997

                     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   0.148966   0.000000   1.000000
   60  H 20  S    0.000000   0.000000   0.148966   0.000000   1.000000
 BARE NUCLEUS HAMILTONIAN INTEGRALS (H=T+V)

                      1          2          3          4          5

    1  C  1  S  -32.275182
    2  C  1  S   -7.882742 -19.197697
    3  C  1  X    0.047389   0.544072 -18.515179
    4  C  1  Y   -0.012896  -0.149512   0.014416 -18.330552
    5  C  1  Z    0.000000   0.000000   0.000000   0.000000 -17.590216
    6  C  2  S    0.000000  -0.009813   0.026302  -0.004403   0.000000
    7  C  2  S   -0.009813  -0.423291   0.678764  -0.113715   0.000000
    8  C  2  X   -0.026302  -0.678764   1.006757  -0.196278   0.000000
    9  C  2  Y    0.004403   0.113715  -0.196278  -0.130910   0.000000
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000  -0.145320
   11  C  3  S   -0.000035  -1.109053   1.198356   1.394769   0.000000
   12  C  3  S   -1.136956  -6.733941   4.820755   5.304597   0.000000
   13  C  3  X   -1.225330  -4.576045   0.465839   4.633224   0.000000
   14  C  3  Y   -1.432707  -5.700177   5.104286   2.061108   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000  -3.522530
   16  C  4  S   -0.000000  -0.049933   0.090262  -0.073589   0.000000
   17  C  4  S   -0.051135  -1.090547   1.245936  -1.022713   0.000000
   18  C  4  X   -0.092416  -1.257157   1.132916  -1.294412   0.000000
   19  C  4  Y    0.075470   1.022636  -1.282425   0.613409   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -0.403719
   21  C  5  S   -0.000000  -0.049451   0.108413   0.039839   0.000000
   22  C  5  S   -0.050473  -1.081103   1.500706   0.555063   0.000000
   23  C  5  X   -0.110663  -1.508558   1.858973   0.851062   0.000000
   24  C  5  Y   -0.040779  -0.554176   0.844443  -0.123226   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -0.399949
   26  C  6  S   -0.000035  -1.113346   0.676897  -1.717395   0.000000
   27  C  6  S   -1.137676  -6.770314   2.808847  -6.647768   0.000000
   28  C  6  X   -0.688157  -2.489443  -2.397656  -3.145385   0.000000
   29  C  6  Y    1.756396   6.906386  -3.562175   4.940718   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -3.541827
   31  H  7  S   -0.162723  -1.632197   0.597784   1.952585   0.000000
   32  H  8  S   -0.002582  -0.113254   0.125067  -0.139029   0.000000
   33  H  9  S   -0.002568  -0.112743   0.163103   0.090181   0.000000
   34  H 10  S   -0.162426  -1.650267  -0.082039  -2.069964   0.000000
   35  C 11  S    0.000000  -0.000003   0.000011  -0.000002   0.000000
   36  C 11  S   -0.000003  -0.005319   0.011539  -0.002065   0.000000
   37  C 11  X   -0.000012  -0.011455   0.023514  -0.004514   0.000000
   38  C 11  Y    0.000002   0.002064  -0.004545  -0.000865   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.001492
   40  C 12  S   -0.000009  -0.879020  -1.436250   0.290297   0.000000
   41  C 12  S   -0.940791  -5.718015  -6.048041   1.186338   0.000000
   42  C 12  X    1.537472   6.330447   5.294350  -1.656010   0.000000
   43  C 12  Y   -0.311907  -1.342848  -1.763361  -2.625892   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -2.895991
   45  H 13  S   -0.000002  -0.001639   0.003246  -0.001305   0.000000
   46  H 14  S   -0.155169  -1.519986  -1.506339   1.144985   0.000000
   47  C 15  S    0.000000  -0.000000   0.000000   0.000000   0.000000
   48  C 15  S   -0.000000  -0.000150   0.000392   0.000007   0.000000
   49  C 15  X   -0.000000  -0.000397   0.000992   0.000020   0.000000
   50  C 15  Y   -0.000000  -0.000012   0.000032  -0.000045   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000041
   52  C 16  S   -0.000000  -0.032662  -0.076407  -0.018586   0.000000
   53  C 16  S   -0.037074  -0.809998  -1.176800  -0.263845   0.000000
   54  C 16  X    0.086911   1.202081   1.581781   0.431282   0.000000
   55  C 16  Y    0.021150   0.319229   0.503982  -0.197920   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.293357
   57  H 17  S   -0.000000  -0.000481   0.001057   0.000241   0.000000
   58  H 18  S   -0.023679  -0.405552  -0.473428  -0.337638   0.000000
   59  H 19  S   -0.000000  -0.000006   0.000017  -0.000001   0.000000
   60  H 20  S   -0.001845  -0.082289  -0.136151  -0.010207   0.000000

                      6          7          8          9         10

    6  C  2  S  -32.275182
    7  C  2  S   -7.882742 -19.197697
    8  C  2  X   -0.047389  -0.544072 -18.515179
    9  C  2  Y    0.012896   0.149512   0.014416 -18.330552
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000 -17.590216
   11  C  3  S   -0.000000  -0.049933  -0.090262   0.073589   0.000000
   12  C  3  S   -0.051135  -1.090547  -1.245936   1.022713   0.000000
   13  C  3  X    0.092416   1.257157   1.132916  -1.294412   0.000000
   14  C  3  Y   -0.075470  -1.022636  -1.282425   0.613409   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000  -0.403719
   16  C  4  S   -0.000035  -1.109053  -1.198356  -1.394769   0.000000
   17  C  4  S   -1.136956  -6.733941  -4.820755  -5.304597   0.000000
   18  C  4  X    1.225330   4.576045   0.465839   4.633224   0.000000
   19  C  4  Y    1.432707   5.700177   5.104286   2.061108   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -3.522530
   21  C  5  S   -0.000035  -1.113346  -0.676897   1.717395   0.000000
   22  C  5  S   -1.137676  -6.770314  -2.808847   6.647768   0.000000
   23  C  5  X    0.688157   2.489443  -2.397656  -3.145385   0.000000
   24  C  5  Y   -1.756396  -6.906386  -3.562175   4.940718   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -3.541827
   26  C  6  S   -0.000000  -0.049451  -0.108413  -0.039839   0.000000
   27  C  6  S   -0.050473  -1.081103  -1.500706  -0.555063   0.000000
   28  C  6  X    0.110663   1.508558   1.858973   0.851062   0.000000
   29  C  6  Y    0.040779   0.554176   0.844443  -0.123226   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.399949
   31  H  7  S   -0.002582  -0.113254  -0.125067   0.139029   0.000000
   32  H  8  S   -0.162723  -1.632197  -0.597784  -1.952585   0.000000
   33  H  9  S   -0.162426  -1.650267   0.082039   2.069964   0.000000
   34  H 10  S   -0.002568  -0.112743  -0.163103  -0.090181   0.000000
   35  C 11  S   -0.000009  -0.879020   1.436250  -0.290297   0.000000
   36  C 11  S   -0.940791  -5.718015   6.048041  -1.186338   0.000000
   37  C 11  X   -1.537472  -6.330447   5.294350  -1.656010   0.000000
   38  C 11  Y    0.311907   1.342848  -1.763361  -2.625892   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -2.895991
   40  C 12  S    0.000000  -0.000003  -0.000011   0.000002   0.000000
   41  C 12  S   -0.000003  -0.005319  -0.011539   0.002065   0.000000
   42  C 12  X    0.000012   0.011455   0.023514  -0.004514   0.000000
   43  C 12  Y   -0.000002  -0.002064  -0.004545  -0.000865   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.001492
   45  H 13  S   -0.155169  -1.519986   1.506339  -1.144985   0.000000
   46  H 14  S   -0.000002  -0.001639  -0.003246   0.001305   0.000000
   47  C 15  S   -0.000000  -0.032662   0.076407   0.018586   0.000000
   48  C 15  S   -0.037074  -0.809998   1.176800   0.263845   0.000000
   49  C 15  X   -0.086911  -1.202081   1.581781   0.431282   0.000000
   50  C 15  Y   -0.021150  -0.319229   0.503982  -0.197920   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.293357
   52  C 16  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   53  C 16  S   -0.000000  -0.000150  -0.000392  -0.000007   0.000000
   54  C 16  X    0.000000   0.000397   0.000992   0.000020   0.000000
   55  C 16  Y    0.000000   0.000012   0.000032  -0.000045   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000041
   57  H 17  S   -0.023679  -0.405552   0.473428   0.337638   0.000000
   58  H 18  S   -0.000000  -0.000481  -0.001057  -0.000241   0.000000
   59  H 19  S   -0.001845  -0.082289   0.136151   0.010207   0.000000
   60  H 20  S   -0.000000  -0.000006  -0.000017   0.000001   0.000000

                     11         12         13         14         15

   11  C  3  S  -31.406452
   12  C  3  S   -7.666982 -18.322458
   13  C  3  X    0.022740   0.262780 -17.651068
   14  C  3  Y   -0.104673  -1.221382  -0.076594 -17.372067
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000 -16.791588
   16  C  4  S    0.000000  -0.012335   0.011433  -0.030774   0.000000
   17  C  4  S   -0.012335  -0.486422   0.271542  -0.731808   0.000000
   18  C  4  X   -0.011433  -0.271542  -0.028365  -0.441145   0.000000
   19  C  4  Y    0.030774   0.731808  -0.441145   0.999282   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -0.168690
   21  C  5  S   -0.000048  -1.164525   1.903124  -0.319653   0.000000
   22  C  5  S   -1.160782  -6.764619   7.065935  -1.509751   0.000000
   23  C  5  X   -1.898082  -7.156275   5.807746  -1.929682   0.000000
   24  C  5  Y    0.312078   0.855649  -1.232913  -3.427111   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -3.570090
   26  C  6  S   -0.000000  -0.053864  -0.020702  -0.122926   0.000000
   27  C  6  S   -0.053685  -1.142916  -0.293188  -1.660537   0.000000
   28  C  6  X    0.020708   0.267119  -0.394529   0.429369   0.000000
   29  C  6  Y    0.122498   1.663329   0.468224   2.195212   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.424744
   31  H  7  S   -1.881685  -7.796957  -2.375378   6.206842   0.000000
   32  H  8  S   -0.000356  -0.034235   0.021420  -0.057688   0.000000
   33  H  9  S   -0.163809  -1.622157   1.991859   0.454242   0.000000
   34  H 10  S   -0.002668  -0.119409  -0.063038  -0.187047   0.000000
   35  C 11  S    0.000000  -0.000065   0.000208  -0.000114   0.000000
   36  C 11  S   -0.000068  -0.028730   0.049429  -0.027884   0.000000
   37  C 11  X   -0.000217  -0.050457   0.080322  -0.050056   0.000000
   38  C 11  Y    0.000119   0.026882  -0.047350   0.017578   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.008272
   40  C 12  S   -0.000000  -0.037730  -0.085670  -0.028079   0.000000
   41  C 12  S   -0.039447  -0.874870  -1.222597  -0.464171   0.000000
   42  C 12  X    0.089667   1.275722   1.597155   0.729241   0.000000
   43  C 12  Y    0.029199   0.354938   0.549359  -0.135270   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.320626
   45  H 13  S   -0.000009  -0.003765   0.005965  -0.004852   0.000000
   46  H 14  S   -0.040858  -0.576080  -0.799894   0.040959   0.000000
   47  C 15  S    0.000000  -0.000001   0.000005  -0.000001   0.000000
   48  C 15  S   -0.000001  -0.003249   0.006963  -0.001686   0.000000
   49  C 15  X   -0.000006  -0.007271   0.014740  -0.003794   0.000000
   50  C 15  Y    0.000001   0.001415  -0.003050  -0.000265   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000921
   52  C 16  S    0.000000  -0.000087  -0.000277  -0.000137   0.000000
   53  C 16  S   -0.000095  -0.032307  -0.055972  -0.028825   0.000000
   54  C 16  X    0.000306   0.057401   0.091686   0.052882   0.000000
   55  C 16  Y    0.000151   0.027529   0.049354   0.015579   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.009368
   57  H 17  S   -0.000093  -0.013442   0.024784  -0.000169   0.000000
   58  H 18  S   -0.000075  -0.012919  -0.018192  -0.015975   0.000000
   59  H 19  S   -0.000000  -0.000138   0.000314  -0.000081   0.000000
   60  H 20  S   -0.000009  -0.003413  -0.006575  -0.002207   0.000000

                     16         17         18         19         20

   16  C  4  S  -31.406452
   17  C  4  S   -7.666982 -18.322458
   18  C  4  X   -0.022740  -0.262780 -17.651068
   19  C  4  Y    0.104673   1.221382  -0.076594 -17.372067
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000 -16.791588
   21  C  5  S   -0.000000  -0.053864   0.020702   0.122926   0.000000
   22  C  5  S   -0.053685  -1.142916   0.293188   1.660537   0.000000
   23  C  5  X   -0.020708  -0.267119  -0.394529   0.429369   0.000000
   24  C  5  Y   -0.122498  -1.663329   0.468224   2.195212   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -0.424744
   26  C  6  S   -0.000048  -1.164525  -1.903124   0.319653   0.000000
   27  C  6  S   -1.160782  -6.764619  -7.065935   1.509751   0.000000
   28  C  6  X    1.898082   7.156275   5.807746  -1.929682   0.000000
   29  C  6  Y   -0.312078  -0.855649  -1.232913  -3.427111   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -3.570090
   31  H  7  S   -0.000356  -0.034235  -0.021420   0.057688   0.000000
   32  H  8  S   -1.881685  -7.796957   2.375378  -6.206842   0.000000
   33  H  9  S   -0.002668  -0.119409   0.063038   0.187047   0.000000
   34  H 10  S   -0.163809  -1.622157  -1.991859  -0.454242   0.000000
   35  C 11  S   -0.000000  -0.037730   0.085670   0.028079   0.000000
   36  C 11  S   -0.039447  -0.874870   1.222597   0.464171   0.000000
   37  C 11  X   -0.089667  -1.275722   1.597155   0.729241   0.000000
   38  C 11  Y   -0.029199  -0.354938   0.549359  -0.135270   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.320626
   40  C 12  S    0.000000  -0.000065  -0.000208   0.000114   0.000000
   41  C 12  S   -0.000068  -0.028730  -0.049429   0.027884   0.000000
   42  C 12  X    0.000217   0.050457   0.080322  -0.050056   0.000000
   43  C 12  Y   -0.000119  -0.026882  -0.047350   0.017578   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.008272
   45  H 13  S   -0.040858  -0.576080   0.799894  -0.040959   0.000000
   46  H 14  S   -0.000009  -0.003765  -0.005965   0.004852   0.000000
   47  C 15  S    0.000000  -0.000087   0.000277   0.000137   0.000000
   48  C 15  S   -0.000095  -0.032307   0.055972   0.028825   0.000000
   49  C 15  X   -0.000306  -0.057401   0.091686   0.052882   0.000000
   50  C 15  Y   -0.000151  -0.027529   0.049354   0.015579   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.009368
   52  C 16  S    0.000000  -0.000001  -0.000005   0.000001   0.000000
   53  C 16  S   -0.000001  -0.003249  -0.006963   0.001686   0.000000
   54  C 16  X    0.000006   0.007271   0.014740  -0.003794   0.000000
   55  C 16  Y   -0.000001  -0.001415  -0.003050  -0.000265   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000921
   57  H 17  S   -0.000075  -0.012919   0.018192   0.015975   0.000000
   58  H 18  S   -0.000093  -0.013442  -0.024784   0.000169   0.000000
   59  H 19  S   -0.000009  -0.003413   0.006575   0.002207   0.000000
   60  H 20  S   -0.000000  -0.000138  -0.000314   0.000081   0.000000

                     21         22         23         24         25

   21  C  5  S  -31.519443
   22  C  5  S   -7.695045 -18.435325
   23  C  5  X   -0.048227  -0.560331 -17.704551
   24  C  5  Y   -0.090216  -1.053621   0.133080 -17.548855
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000 -16.899935
   26  C  6  S    0.000000  -0.012068  -0.020457  -0.024848   0.000000
   27  C  6  S   -0.012068  -0.479777  -0.489704  -0.595435   0.000000
   28  C  6  X    0.020457   0.489704   0.350451   0.656523   0.000000
   29  C  6  Y    0.024848   0.595435   0.656523   0.610778   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.166236
   31  H  7  S   -0.164002  -1.614985  -1.722930   1.069509   0.000000
   32  H  8  S   -0.002676  -0.119142  -0.001568  -0.196622   0.000000
   33  H  9  S   -1.896753  -7.916055   4.373532   5.185297   0.000000
   34  H 10  S   -0.000351  -0.033860  -0.038689  -0.047072   0.000000
   35  C 11  S   -0.000000  -0.031584   0.059537  -0.048571   0.000000
   36  C 11  S   -0.033043  -0.804156   0.912479  -0.805184   0.000000
   37  C 11  X   -0.062388  -0.979127   0.890327  -1.059797   0.000000
   38  C 11  Y    0.050783   0.743327  -0.924100   0.500700   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.290774
   40  C 12  S    0.000000  -0.000077  -0.000274  -0.000040   0.000000
   41  C 12  S   -0.000081  -0.031145  -0.060310  -0.009705   0.000000
   42  C 12  X    0.000289   0.061184   0.112036   0.019204   0.000000
   43  C 12  Y    0.000042   0.007962   0.015554  -0.007277   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.008993
   45  H 13  S   -0.002030  -0.095838   0.099208  -0.125106   0.000000
   46  H 14  S   -0.000175  -0.020907  -0.037770   0.003741   0.000000
   47  C 15  S    0.000000  -0.003407   0.009630  -0.002337   0.000000
   48  C 15  S   -0.003780  -0.211539   0.342444  -0.096505   0.000000
   49  C 15  X   -0.010703  -0.355447   0.532900  -0.170681   0.000000
   50  C 15  Y    0.002579   0.072444  -0.125523  -0.041509   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.070920
   52  C 16  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   53  C 16  S   -0.000000  -0.000516  -0.001213  -0.000379   0.000000
   54  C 16  X    0.000000   0.001235   0.002759   0.000909   0.000000
   55  C 16  Y    0.000000   0.000365   0.000862   0.000119   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000140
   57  H 17  S   -0.023789  -0.380985   0.542237   0.045969   0.000000
   58  H 18  S   -0.000000  -0.000506  -0.001000  -0.000550   0.000000
   59  H 19  S   -0.000104  -0.013605   0.024390  -0.007183   0.000000
   60  H 20  S   -0.000000  -0.000035  -0.000087  -0.000018   0.000000

                     26         27         28         29         30

   26  C  6  S  -31.519443
   27  C  6  S   -7.695045 -18.435325
   28  C  6  X    0.048227   0.560331 -17.704551
   29  C  6  Y    0.090216   1.053621   0.133080 -17.548855
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000 -16.899935
   31  H  7  S   -0.002676  -0.119142   0.001568   0.196622   0.000000
   32  H  8  S   -0.164002  -1.614985   1.722930  -1.069509   0.000000
   33  H  9  S   -0.000351  -0.033860   0.038689   0.047072   0.000000
   34  H 10  S   -1.896753  -7.916055  -4.373532  -5.185297   0.000000
   35  C 11  S    0.000000  -0.000077   0.000274   0.000040   0.000000
   36  C 11  S   -0.000081  -0.031145   0.060310   0.009705   0.000000
   37  C 11  X   -0.000289  -0.061184   0.112036   0.019204   0.000000
   38  C 11  Y   -0.000042  -0.007962   0.015554  -0.007277   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.008993
   40  C 12  S   -0.000000  -0.031584  -0.059537   0.048571   0.000000
   41  C 12  S   -0.033043  -0.804156  -0.912479   0.805184   0.000000
   42  C 12  X    0.062388   0.979127   0.890327  -1.059797   0.000000
   43  C 12  Y   -0.050783  -0.743327  -0.924100   0.500700   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.290774
   45  H 13  S   -0.000175  -0.020907   0.037770  -0.003741   0.000000
   46  H 14  S   -0.002030  -0.095838  -0.099208   0.125106   0.000000
   47  C 15  S    0.000000  -0.000000   0.000000   0.000000   0.000000
   48  C 15  S   -0.000000  -0.000516   0.001213   0.000379   0.000000
   49  C 15  X   -0.000000  -0.001235   0.002759   0.000909   0.000000
   50  C 15  Y   -0.000000  -0.000365   0.000862   0.000119   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000140
   52  C 16  S    0.000000  -0.003407  -0.009630   0.002337   0.000000
   53  C 16  S   -0.003780  -0.211539  -0.342444   0.096505   0.000000
   54  C 16  X    0.010703   0.355447   0.532900  -0.170681   0.000000
   55  C 16  Y   -0.002579  -0.072444  -0.125523  -0.041509   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.070920
   57  H 17  S   -0.000000  -0.000506   0.001000   0.000550   0.000000
   58  H 18  S   -0.023789  -0.380985  -0.542237  -0.045969   0.000000
   59  H 19  S   -0.000000  -0.000035   0.000087   0.000018   0.000000
   60  H 20  S   -0.000104  -0.013605  -0.024390   0.007183   0.000000

                     31         32         33         34         35

   31  H  7  S  -13.295826
   32  H  8  S   -0.002070 -13.295826
   33  H  9  S   -0.737411  -0.013703 -13.600845
   34  H 10  S   -0.013703  -0.737411  -0.002055 -13.600845
   35  C 11  S   -0.000006  -0.033447  -0.025946  -0.000007 -29.953716
   36  C 11  S   -0.002823  -0.513195  -0.451201  -0.003226  -7.306177
   37  C 11  X   -0.004732  -0.572363  -0.326848  -0.006406  -0.059404
   38  C 11  Y    0.003468  -0.455874   0.566430  -0.001821   0.055551
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S   -0.033447  -0.000006  -0.000007  -0.025946   0.000000
   41  C 12  S   -0.513195  -0.002823  -0.003226  -0.451201  -0.000000
   42  C 12  X    0.572363   0.004732   0.006406   0.326848   0.000000
   43  C 12  Y    0.455874  -0.003468   0.001821  -0.566430  -0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S   -0.000282  -0.821355  -0.042544  -0.003982  -1.787647
   46  H 14  S   -0.821355  -0.000282  -0.003982  -0.042544  -0.000000
   47  C 15  S   -0.000000  -0.000163  -0.024881  -0.000000  -0.000119
   48  C 15  S   -0.000596  -0.019901  -0.403287  -0.000036  -1.267231
   49  C 15  X   -0.001255  -0.027829  -0.500633  -0.000084  -1.563711
   50  C 15  Y    0.000475  -0.023520   0.306350  -0.000034  -1.401559
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.000163  -0.000000  -0.000000  -0.024881   0.000000
   53  C 16  S   -0.019901  -0.000596  -0.000036  -0.403287  -0.000000
   54  C 16  X    0.027829   0.001255   0.000084   0.500633   0.000000
   55  C 16  Y    0.023520  -0.000475   0.000034  -0.306350  -0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S   -0.004435  -0.004243  -1.144468  -0.000028  -0.166418
   58  H 18  S   -0.004243  -0.004435  -0.000028  -1.144468  -0.000000
   59  H 19  S   -0.000026  -0.003853  -0.037806  -0.000003  -0.170567
   60  H 20  S   -0.003853  -0.000026  -0.000003  -0.037806  -0.000000

                     36         37         38         39         40

   36  C 11  S  -16.868769
   37  C 11  X   -0.711005 -16.251045
   38  C 11  Y    0.643274  -0.131776 -15.818247
   39  C 11  Z    0.000000   0.000000   0.000000 -15.384858
   40  C 12  S   -0.000000  -0.000000   0.000000   0.000000 -29.953716
   41  C 12  S   -0.000013  -0.000036   0.000007   0.000000  -7.306177
   42  C 12  X    0.000036   0.000098  -0.000019   0.000000   0.059404
   43  C 12  Y   -0.000007  -0.000019  -0.000000   0.000000  -0.055551
   44  C 12  Z    0.000000   0.000000   0.000000  -0.000004   0.000000
   45  H 13  S   -7.288013   1.210531  -6.179899   0.000000  -0.000000
   46  H 14  S   -0.000006  -0.000014   0.000005   0.000000  -1.787647
   47  C 15  S   -1.192249   1.468115   1.322025   0.000000   0.000000
   48  C 15  S   -6.382442   4.646476   4.491856   0.000000  -0.000000
   49  C 15  X   -5.218457   1.341131   4.636810   0.000000  -0.000000
   50  C 15  Y   -4.416238   4.185086   0.505652   0.000000   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000  -3.428636   0.000000
   52  C 16  S   -0.000000  -0.000000   0.000000   0.000000  -0.000119
   53  C 16  S   -0.000000  -0.000000   0.000000   0.000000  -1.267231
   54  C 16  X    0.000000   0.000002  -0.000000   0.000000   1.563711
   55  C 16  Y   -0.000000  -0.000000  -0.000000   0.000000   1.401559
   56  C 16  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   57  H 17  S   -1.568009   0.739133   1.803891   0.000000  -0.000000
   58  H 18  S   -0.000002  -0.000005  -0.000001   0.000000  -0.166418
   59  H 19  S   -1.496187   1.731545   0.593381   0.000000  -0.000000
   60  H 20  S   -0.000000  -0.000000   0.000000   0.000000  -0.170567

                     41         42         43         44         45

   41  C 12  S  -16.868769
   42  C 12  X    0.711005 -16.251045
   43  C 12  Y   -0.643274  -0.131776 -15.818247
   44  C 12  Z    0.000000   0.000000   0.000000 -15.384858
   45  H 13  S   -0.000006   0.000014  -0.000005   0.000000 -12.564365
   46  H 14  S   -7.288013  -1.210531   6.179899   0.000000  -0.000001
   47  C 15  S   -0.000000   0.000000  -0.000000   0.000000  -0.169973
   48  C 15  S   -0.000000   0.000000  -0.000000   0.000000  -1.601226
   49  C 15  X   -0.000000   0.000002  -0.000000   0.000000  -0.855007
   50  C 15  Y    0.000000  -0.000000  -0.000000   0.000000  -1.837470
   51  C 15  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   52  C 16  S   -1.192249  -1.468115  -1.322025   0.000000  -0.000000
   53  C 16  S   -6.382442  -4.646476  -4.491856   0.000000  -0.000000
   54  C 16  X    5.218457   1.341131   4.636810   0.000000   0.000001
   55  C 16  Y    4.416238   4.185086   0.505652   0.000000  -0.000000
   56  C 16  Z    0.000000   0.000000   0.000000  -3.428636   0.000000
   57  H 17  S   -0.000002   0.000005   0.000001   0.000000  -0.228887
   58  H 18  S   -1.568009  -0.739133  -1.803891   0.000000  -0.000003
   59  H 19  S   -0.000000   0.000000  -0.000000   0.000000  -0.703203
   60  H 20  S   -1.496187  -1.731545  -0.593381   0.000000  -0.000000

                     46         47         48         49         50

   46  H 14  S  -12.564365
   47  C 15  S   -0.000000 -27.998201
   48  C 15  S   -0.000000  -6.820501 -14.907780
   49  C 15  X   -0.000001  -0.100880  -1.168935 -14.119605
   50  C 15  Y    0.000000  -0.042006  -0.482313  -0.210025 -13.923452
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.169973   0.000000  -0.000000  -0.000000  -0.000000
   53  C 16  S   -1.601226  -0.000000  -0.000000  -0.000000  -0.000000
   54  C 16  X    0.855007   0.000000   0.000000   0.000000   0.000000
   55  C 16  Y    1.837470   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   -0.000003  -1.693426  -6.703100  -1.403378   5.767591
   58  H 18  S   -0.228887  -0.000000  -0.000000  -0.000000  -0.000000
   59  H 19  S   -0.000000  -1.684213  -6.333022   5.062770  -1.758662
   60  H 20  S   -0.703203  -0.000000  -0.000000  -0.000000  -0.000000

                     51         52         53         54         55

   51  C 15  Z  -13.532783
   52  C 16  S    0.000000 -27.998201
   53  C 16  S    0.000000  -6.820501 -14.907780
   54  C 16  X    0.000000   0.100880   1.168935 -14.119605
   55  C 16  Y    0.000000   0.042006   0.482313  -0.210025 -13.923452
   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  -1.693426  -6.703100   1.403378  -5.767591
   59  H 19  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   60  H 20  S    0.000000  -1.684213  -6.333022  -5.062770   1.758662

                     56         57         58         59         60

   56  C 16  Z  -13.532783
   57  H 17  S    0.000000 -11.837702
   58  H 18  S    0.000000  -0.000000 -11.837702
   59  H 19  S    0.000000  -1.881825  -0.000000 -10.597039
   60  H 20  S    0.000000  -0.000000  -1.881825  -0.000000 -10.597039
 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  -0.000606   0.001287  -0.000216   0.000000
    7  C  2  S   -0.000606  -0.010891   0.011837  -0.001982   0.000000
    8  C  2  X   -0.001287  -0.011837   0.007917  -0.001844   0.000000
    9  C  2  Y    0.000216   0.001982  -0.001844  -0.002783   0.000000
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000  -0.003092
   11  C  3  S   -0.000023  -0.008409   0.007739   0.009034   0.000000
   12  C  3  S   -0.008409   0.040743  -0.091019  -0.106247   0.000000
   13  C  3  X   -0.007739   0.091019  -0.084839  -0.178198   0.000000
   14  C  3  Y   -0.009034   0.106247  -0.178198  -0.140195   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.067818
   16  C  4  S   -0.000000  -0.002072   0.002574  -0.002101   0.000000
   17  C  4  S   -0.002072  -0.017095   0.008641  -0.007053   0.000000
   18  C  4  X   -0.002574  -0.008641  -0.006267   0.001876   0.000000
   19  C  4  Y    0.002101   0.007053   0.001876  -0.005500   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -0.003969
   21  C  5  S   -0.000000  -0.002054   0.003101   0.001142   0.000000
   22  C  5  S   -0.002054  -0.017056   0.010525   0.003875   0.000000
   23  C  5  X   -0.003101  -0.010525  -0.007131  -0.001162   0.000000
   24  C  5  Y   -0.001142  -0.003875  -0.001162  -0.004402   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -0.003974
   26  C  6  S   -0.000023  -0.008409   0.004348  -0.011073   0.000000
   27  C  6  S   -0.008409   0.040756  -0.051139   0.130247   0.000000
   28  C  6  X   -0.004348   0.051139   0.019653   0.122716   0.000000
   29  C  6  Y    0.011073  -0.130247   0.122716  -0.244711   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.067835
   31  H  7  S   -0.002270  -0.015017   0.000381   0.001475   0.000000
   32  H  8  S   -0.000141  -0.003558   0.003095  -0.003505   0.000000
   33  H  9  S   -0.000140  -0.003550   0.004061   0.002301   0.000000
   34  H 10  S   -0.002267  -0.015019  -0.000124  -0.001554   0.000000
   35  C 11  S    0.000000  -0.000000   0.000002  -0.000000   0.000000
   36  C 11  S   -0.000000  -0.000359   0.000675  -0.000121   0.000000
   37  C 11  X   -0.000002  -0.000675   0.001170  -0.000228   0.000000
   38  C 11  Y    0.000000   0.000121  -0.000228  -0.000060   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000101
   40  C 12  S   -0.000006  -0.008187  -0.011221   0.002276   0.000000
   41  C 12  S   -0.008187   0.027372   0.111976  -0.022709   0.000000
   42  C 12  X    0.011221  -0.111976  -0.236458   0.058238   0.000000
   43  C 12  Y   -0.002276   0.022709   0.058238   0.038899   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.050710
   45  H 13  S   -0.000000  -0.000108   0.000188  -0.000076   0.000000
   46  H 14  S   -0.002228  -0.015047  -0.001689   0.001346   0.000000
   47  C 15  S    0.000000  -0.000000   0.000000   0.000000   0.000000
   48  C 15  S   -0.000000  -0.000015   0.000037   0.000001   0.000000
   49  C 15  X   -0.000000  -0.000037   0.000083   0.000002   0.000000
   50  C 15  Y   -0.000000  -0.000001   0.000002  -0.000004   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000004
   52  C 16  S   -0.000000  -0.001666  -0.002782  -0.000678   0.000000
   53  C 16  S   -0.001666  -0.016035  -0.011976  -0.002917   0.000000
   54  C 16  X    0.002782   0.011976  -0.002639   0.000333   0.000000
   55  C 16  Y    0.000678   0.002917   0.000333  -0.003924   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.004005
   57  H 17  S   -0.000000  -0.000037   0.000073   0.000017   0.000000
   58  H 18  S   -0.000770  -0.009399  -0.007242  -0.005326   0.000000
   59  H 19  S   -0.000000  -0.000001   0.000002  -0.000000   0.000000
   60  H 20  S   -0.000108  -0.003051  -0.004105  -0.000333   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  -0.002072  -0.002574   0.002101   0.000000
   12  C  3  S   -0.002072  -0.017095  -0.008641   0.007053   0.000000
   13  C  3  X    0.002574   0.008641  -0.006267   0.001876   0.000000
   14  C  3  Y   -0.002101  -0.007053   0.001876  -0.005500   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000  -0.003969
   16  C  4  S   -0.000023  -0.008409  -0.007739  -0.009034   0.000000
   17  C  4  S   -0.008409   0.040743   0.091019   0.106247   0.000000
   18  C  4  X    0.007739  -0.091019  -0.084839  -0.178198   0.000000
   19  C  4  Y    0.009034  -0.106247  -0.178198  -0.140195   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.067818
   21  C  5  S   -0.000023  -0.008409  -0.004348   0.011073   0.000000
   22  C  5  S   -0.008409   0.040756   0.051139  -0.130247   0.000000
   23  C  5  X    0.004348  -0.051139   0.019653   0.122716   0.000000
   24  C  5  Y   -0.011073   0.130247   0.122716  -0.244711   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.067835
   26  C  6  S   -0.000000  -0.002054  -0.003101  -0.001142   0.000000
   27  C  6  S   -0.002054  -0.017056  -0.010525  -0.003875   0.000000
   28  C  6  X    0.003101   0.010525  -0.007131  -0.001162   0.000000
   29  C  6  Y    0.001142   0.003875  -0.001162  -0.004402   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.003974
   31  H  7  S   -0.000141  -0.003558  -0.003095   0.003505   0.000000
   32  H  8  S   -0.002270  -0.015017  -0.000381  -0.001475   0.000000
   33  H  9  S   -0.002267  -0.015019   0.000124   0.001554   0.000000
   34  H 10  S   -0.000140  -0.003550  -0.004061  -0.002301   0.000000
   35  C 11  S   -0.000006  -0.008187   0.011221  -0.002276   0.000000
   36  C 11  S   -0.008187   0.027372  -0.111976   0.022709   0.000000
   37  C 11  X   -0.011221   0.111976  -0.236458   0.058238   0.000000
   38  C 11  Y    0.002276  -0.022709   0.058238   0.038899   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.050710
   40  C 12  S    0.000000  -0.000000  -0.000002   0.000000   0.000000
   41  C 12  S   -0.000000  -0.000359  -0.000675   0.000121   0.000000
   42  C 12  X    0.000002   0.000675   0.001170  -0.000228   0.000000
   43  C 12  Y   -0.000000  -0.000121  -0.000228  -0.000060   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000101
   45  H 13  S   -0.002228  -0.015047   0.001689  -0.001346   0.000000
   46  H 14  S   -0.000000  -0.000108  -0.000188   0.000076   0.000000
   47  C 15  S   -0.000000  -0.001666   0.002782   0.000678   0.000000
   48  C 15  S   -0.001666  -0.016035   0.011976   0.002917   0.000000
   49  C 15  X   -0.002782  -0.011976  -0.002639   0.000333   0.000000
   50  C 15  Y   -0.000678  -0.002917   0.000333  -0.003924   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.004005
   52  C 16  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   53  C 16  S   -0.000000  -0.000015  -0.000037  -0.000001   0.000000
   54  C 16  X    0.000000   0.000037   0.000083   0.000002   0.000000
   55  C 16  Y    0.000000   0.000001   0.000002  -0.000004   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000004
   57  H 17  S   -0.000770  -0.009399   0.007242   0.005326   0.000000
   58  H 18  S   -0.000000  -0.000037  -0.000073  -0.000017   0.000000
   59  H 19  S   -0.000108  -0.003051   0.004105   0.000333   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  -0.000738   0.000534  -0.001438   0.000000
   17  C  4  S   -0.000738  -0.011826   0.004335  -0.011672   0.000000
   18  C  4  X   -0.000534  -0.004335  -0.002037  -0.003449   0.000000
   19  C  4  Y    0.001438   0.011672  -0.003449   0.005968   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -0.003318
   21  C  5  S   -0.000031  -0.008429   0.011578  -0.001924   0.000000
   22  C  5  S   -0.008429   0.044579  -0.145025   0.024105   0.000000
   23  C  5  X   -0.011578   0.145025  -0.294803   0.061123   0.000000
   24  C  5  Y    0.001924  -0.024105   0.061123   0.062776   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.072935
   26  C  6  S   -0.000000  -0.002175  -0.000570  -0.003381   0.000000
   27  C  6  S   -0.002175  -0.017308  -0.001793  -0.010627   0.000000
   28  C  6  X    0.000570   0.001793  -0.004079  -0.000863   0.000000
   29  C  6  Y    0.003381   0.010627  -0.000863  -0.009046   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.003934
   31  H  7  S   -0.010816   0.104038   0.088395  -0.240079   0.000000
   32  H  8  S   -0.000027  -0.001394   0.000726  -0.001959   0.000000
   33  H  9  S   -0.002302  -0.014980   0.000962   0.000288   0.000000
   34  H 10  S   -0.000147  -0.003650  -0.001526  -0.004524   0.000000
   35  C 11  S    0.000000  -0.000009   0.000025  -0.000014   0.000000
   36  C 11  S   -0.000009  -0.001496   0.002178  -0.001196   0.000000
   37  C 11  X   -0.000025  -0.002178   0.002795  -0.001768   0.000000
   38  C 11  Y    0.000014   0.001196  -0.001768   0.000546   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000425
   40  C 12  S   -0.000000  -0.001768  -0.002838  -0.000928   0.000000
   41  C 12  S   -0.001768  -0.016336  -0.011484  -0.003754   0.000000
   42  C 12  X    0.002838   0.011484  -0.003848   0.000054   0.000000
   43  C 12  Y    0.000928   0.003754   0.000054  -0.003995   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.004013
   45  H 13  S   -0.000001  -0.000220   0.000305  -0.000246   0.000000
   46  H 14  S   -0.001124  -0.011576  -0.009235   0.001012   0.000000
   47  C 15  S    0.000000  -0.000000   0.000001  -0.000000   0.000000
   48  C 15  S   -0.000000  -0.000259   0.000496  -0.000108   0.000000
   49  C 15  X   -0.000001  -0.000496   0.000879  -0.000207   0.000000
   50  C 15  Y    0.000000   0.000108  -0.000207  -0.000027   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000073
   52  C 16  S    0.000000  -0.000012  -0.000034  -0.000017   0.000000
   53  C 16  S   -0.000012  -0.001736  -0.002540  -0.001258   0.000000
   54  C 16  X    0.000034   0.002540   0.003282   0.001871   0.000000
   55  C 16  Y    0.000017   0.001258   0.001871   0.000432   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000495
   57  H 17  S   -0.000008  -0.000723   0.001160   0.000036   0.000000
   58  H 18  S   -0.000007  -0.000650  -0.000799  -0.000687   0.000000
   59  H 19  S   -0.000000  -0.000013   0.000028  -0.000007   0.000000
   60  H 20  S   -0.000001  -0.000224  -0.000381  -0.000117   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  -0.002175   0.000570   0.003381   0.000000
   22  C  5  S   -0.002175  -0.017308   0.001793   0.010627   0.000000
   23  C  5  X   -0.000570  -0.001793  -0.004079  -0.000863   0.000000
   24  C  5  Y   -0.003381  -0.010627  -0.000863  -0.009046   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -0.003934
   26  C  6  S   -0.000031  -0.008429  -0.011578   0.001924   0.000000
   27  C  6  S   -0.008429   0.044579   0.145025  -0.024105   0.000000
   28  C  6  X    0.011578  -0.145025  -0.294803   0.061123   0.000000
   29  C  6  Y   -0.001924   0.024105   0.061123   0.062776   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.072935
   31  H  7  S   -0.000027  -0.001394  -0.000726   0.001959   0.000000
   32  H  8  S   -0.010816   0.104038  -0.088395   0.240079   0.000000
   33  H  9  S   -0.000147  -0.003650   0.001526   0.004524   0.000000
   34  H 10  S   -0.002302  -0.014980  -0.000962  -0.000288   0.000000
   35  C 11  S   -0.000000  -0.001768   0.002838   0.000928   0.000000
   36  C 11  S   -0.001768  -0.016336   0.011484   0.003754   0.000000
   37  C 11  X   -0.002838  -0.011484  -0.003848   0.000054   0.000000
   38  C 11  Y   -0.000928  -0.003754   0.000054  -0.003995   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.004013
   40  C 12  S    0.000000  -0.000009  -0.000025   0.000014   0.000000
   41  C 12  S   -0.000009  -0.001496  -0.002178   0.001196   0.000000
   42  C 12  X    0.000025   0.002178   0.002795  -0.001768   0.000000
   43  C 12  Y   -0.000014  -0.001196  -0.001768   0.000546   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000425
   45  H 13  S   -0.001124  -0.011576   0.009235  -0.001012   0.000000
   46  H 14  S   -0.000001  -0.000220  -0.000305   0.000246   0.000000
   47  C 15  S    0.000000  -0.000012   0.000034   0.000017   0.000000
   48  C 15  S   -0.000012  -0.001736   0.002540   0.001258   0.000000
   49  C 15  X   -0.000034  -0.002540   0.003282   0.001871   0.000000
   50  C 15  Y   -0.000017  -0.001258   0.001871   0.000432   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000495
   52  C 16  S    0.000000  -0.000000  -0.000001   0.000000   0.000000
   53  C 16  S   -0.000000  -0.000259  -0.000496   0.000108   0.000000
   54  C 16  X    0.000001   0.000496   0.000879  -0.000207   0.000000
   55  C 16  Y   -0.000000  -0.000108  -0.000207  -0.000027   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000073
   57  H 17  S   -0.000007  -0.000650   0.000799   0.000687   0.000000
   58  H 18  S   -0.000008  -0.000723  -0.001160  -0.000036   0.000000
   59  H 19  S   -0.000001  -0.000224   0.000381   0.000117   0.000000
   60  H 20  S   -0.000000  -0.000013  -0.000028   0.000007   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  -0.000724  -0.000960  -0.001166   0.000000
   27  C  6  S   -0.000724  -0.011731  -0.007887  -0.009583   0.000000
   28  C  6  X    0.000960   0.007887   0.001008   0.005229   0.000000
   29  C  6  Y    0.001166   0.009583   0.005229   0.003058   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.003296
   31  H  7  S   -0.002300  -0.014982  -0.000843   0.000603   0.000000
   32  H  8  S   -0.000147  -0.003649  -0.000036  -0.004774   0.000000
   33  H  9  S   -0.010761   0.104587  -0.162145  -0.199232   0.000000
   34  H 10  S   -0.000026  -0.001381  -0.001315  -0.001602   0.000000
   35  C 11  S   -0.000000  -0.001554   0.002112  -0.001722   0.000000
   36  C 11  S   -0.001554  -0.015677   0.009727  -0.007934   0.000000
   37  C 11  X   -0.002112  -0.009727  -0.002310  -0.001366   0.000000
   38  C 11  Y    0.001722   0.007934  -0.001366  -0.002870   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.003984
   40  C 12  S    0.000000  -0.000010  -0.000032  -0.000005   0.000000
   41  C 12  S   -0.000010  -0.001610  -0.002624  -0.000384   0.000000
   42  C 12  X    0.000032   0.002624   0.003886   0.000635   0.000000
   43  C 12  Y    0.000005   0.000384   0.000635  -0.000365   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000458
   45  H 13  S   -0.000118  -0.003215   0.002749  -0.003308   0.000000
   46  H 14  S   -0.000015  -0.000987  -0.001523   0.000196   0.000000
   47  C 15  S    0.000000  -0.000287   0.000672  -0.000163   0.000000
   48  C 15  S   -0.000287  -0.007844   0.009546  -0.002309   0.000000
   49  C 15  X   -0.000672  -0.009546   0.008823  -0.002685   0.000000
   50  C 15  Y    0.000163   0.002309  -0.002685  -0.001627   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.002276
   52  C 16  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   53  C 16  S   -0.000000  -0.000047  -0.000100  -0.000030   0.000000
   54  C 16  X    0.000000   0.000100   0.000198   0.000064   0.000000
   55  C 16  Y    0.000000   0.000030   0.000064   0.000006   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000013
   57  H 17  S   -0.000787  -0.009513   0.008955   0.001144   0.000000
   58  H 18  S   -0.000000  -0.000038  -0.000068  -0.000037   0.000000
   59  H 19  S   -0.000009  -0.000765   0.001182  -0.000304   0.000000
   60  H 20  S   -0.000000  -0.000004  -0.000008  -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   -0.000147  -0.003649   0.000036   0.004774   0.000000
   32  H  8  S   -0.002300  -0.014982   0.000843  -0.000603   0.000000
   33  H  9  S   -0.000026  -0.001381   0.001315   0.001602   0.000000
   34  H 10  S   -0.010761   0.104587   0.162145   0.199232   0.000000
   35  C 11  S    0.000000  -0.000010   0.000032   0.000005   0.000000
   36  C 11  S   -0.000010  -0.001610   0.002624   0.000384   0.000000
   37  C 11  X   -0.000032  -0.002624   0.003886   0.000635   0.000000
   38  C 11  Y   -0.000005  -0.000384   0.000635  -0.000365   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000458
   40  C 12  S   -0.000000  -0.001554  -0.002112   0.001722   0.000000
   41  C 12  S   -0.001554  -0.015677  -0.009727   0.007934   0.000000
   42  C 12  X    0.002112   0.009727  -0.002310  -0.001366   0.000000
   43  C 12  Y   -0.001722  -0.007934  -0.001366  -0.002870   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.003984
   45  H 13  S   -0.000015  -0.000987   0.001523  -0.000196   0.000000
   46  H 14  S   -0.000118  -0.003215  -0.002749   0.003308   0.000000
   47  C 15  S    0.000000  -0.000000   0.000000   0.000000   0.000000
   48  C 15  S   -0.000000  -0.000047   0.000100   0.000030   0.000000
   49  C 15  X   -0.000000  -0.000100   0.000198   0.000064   0.000000
   50  C 15  Y   -0.000000  -0.000030   0.000064   0.000006   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000013
   52  C 16  S    0.000000  -0.000287  -0.000672   0.000163   0.000000
   53  C 16  S   -0.000287  -0.007844  -0.009546   0.002309   0.000000
   54  C 16  X    0.000672   0.009546   0.008823  -0.002685   0.000000
   55  C 16  Y   -0.000163  -0.002309  -0.002685  -0.001627   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.002276
   57  H 17  S   -0.000000  -0.000038   0.000068   0.000037   0.000000
   58  H 18  S   -0.000787  -0.009513  -0.008955  -0.001144   0.000000
   59  H 19  S   -0.000000  -0.000004   0.000008   0.000002   0.000000
   60  H 20  S   -0.000009  -0.000765  -0.001182   0.000304   0.000000

                     31         32         33         34         35

   31  H  7  S    0.760032
   32  H  8  S   -0.000112   0.760032
   33  H  9  S   -0.010724  -0.000564   0.760032
   34  H 10  S   -0.000564  -0.010724  -0.000112   0.760032
   35  C 11  S   -0.000001  -0.001018  -0.000858  -0.000001  15.891122
   36  C 11  S   -0.000179  -0.010973  -0.009984  -0.000203  -0.085890
   37  C 11  X   -0.000256  -0.006919  -0.004253  -0.000347  -0.000000
   38  C 11  Y    0.000197  -0.006231   0.008118  -0.000109  -0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S   -0.001018  -0.000001  -0.000001  -0.000858   0.000000
   41  C 12  S   -0.010973  -0.000179  -0.000203  -0.009984  -0.000000
   42  C 12  X    0.006919   0.000256   0.000347   0.004253   0.000000
   43  C 12  Y    0.006231  -0.000197   0.000109  -0.008118  -0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S   -0.000020  -0.011233  -0.001558  -0.000226  -0.010886
   46  H 14  S   -0.011233  -0.000020  -0.000226  -0.001558  -0.000000
   47  C 15  S   -0.000000  -0.000015  -0.000874  -0.000000  -0.000079
   48  C 15  S   -0.000052  -0.001003  -0.010086  -0.000004  -0.008342
   49  C 15  X   -0.000095  -0.001158  -0.007579  -0.000008  -0.007586
   50  C 15  Y    0.000040  -0.001042   0.005196  -0.000003  -0.006820
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.000015  -0.000000  -0.000000  -0.000874   0.000000
   53  C 16  S   -0.001003  -0.000052  -0.000004  -0.010086  -0.000000
   54  C 16  X    0.001158   0.000095   0.000008   0.007579   0.000000
   55  C 16  Y    0.001042  -0.000040   0.000003  -0.005196  -0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S   -0.000271  -0.000225  -0.011346  -0.000002  -0.002361
   58  H 18  S   -0.000225  -0.000271  -0.000002  -0.011346  -0.000000
   59  H 19  S   -0.000003  -0.000235  -0.001637  -0.000000  -0.002390
   60  H 20  S   -0.000235  -0.000003  -0.000000  -0.001637  -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  -0.000004   0.000001   0.000000  -0.085890
   42  C 12  X    0.000004   0.000011  -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  -0.000000   0.000000
   45  H 13  S    0.103311  -0.057955   0.247766   0.000000  -0.000000
   46  H 14  S   -0.000001  -0.000002   0.000001   0.000000  -0.010886
   47  C 15  S   -0.008342   0.007586   0.006820   0.000000   0.000000
   48  C 15  S    0.056966  -0.125907  -0.113192   0.000000  -0.000000
   49  C 15  X    0.125907  -0.148864  -0.214836   0.000000  -0.000000
   50  C 15  Y    0.113192  -0.214836  -0.103036   0.000000   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.090104   0.000000
   52  C 16  S   -0.000000  -0.000000   0.000000   0.000000  -0.000079
   53  C 16  S   -0.000000  -0.000000   0.000000   0.000000  -0.008342
   54  C 16  X    0.000000   0.000000  -0.000000   0.000000   0.007586
   55  C 16  Y   -0.000000  -0.000000  -0.000000   0.000000   0.006820
   56  C 16  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   57  H 17  S   -0.014881   0.000005   0.000013   0.000000  -0.000000
   58  H 18  S   -0.000000  -0.000001  -0.000000   0.000000  -0.002361
   59  H 19  S   -0.014820  -0.000468  -0.000133   0.000000  -0.000000
   60  H 20  S   -0.000000  -0.000000   0.000000   0.000000  -0.002390

                     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    0.103311   0.057955  -0.247766   0.000000  -0.000000
   47  C 15  S   -0.000000   0.000000  -0.000000   0.000000  -0.002446
   48  C 15  S   -0.000000   0.000000  -0.000000   0.000000  -0.014668
   49  C 15  X   -0.000000   0.000000  -0.000000   0.000000   0.000542
   50  C 15  Y    0.000000  -0.000000  -0.000000   0.000000   0.001427
   51  C 15  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   52  C 16  S   -0.008342  -0.007586  -0.006820   0.000000  -0.000000
   53  C 16  S    0.056966   0.125907   0.113192   0.000000  -0.000000
   54  C 16  X   -0.125907  -0.148864  -0.214836   0.000000   0.000000
   55  C 16  Y   -0.113192  -0.214836  -0.103036   0.000000  -0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.090104   0.000000
   57  H 17  S   -0.000000   0.000001   0.000000   0.000000  -0.005772
   58  H 18  S   -0.014881  -0.000005  -0.000013   0.000000  -0.000000
   59  H 19  S   -0.000000   0.000000  -0.000000   0.000000  -0.010967
   60  H 20  S   -0.014820   0.000468   0.000133   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   -0.002446   0.000000  -0.000000  -0.000000  -0.000000
   53  C 16  S   -0.014668  -0.000000  -0.000000  -0.000000  -0.000000
   54  C 16  X   -0.000542   0.000000   0.000000   0.000000   0.000000
   55  C 16  Y   -0.001427   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  -0.010728   0.104922   0.042372  -0.253999
   58  H 18  S   -0.005772  -0.000000  -0.000000  -0.000000  -0.000000
   59  H 19  S   -0.000000  -0.010750   0.104698  -0.246178   0.074087
   60  H 20  S   -0.010967  -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  -0.010728   0.104922  -0.042372   0.253999
   59  H 19  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   60  H 20  S    0.000000  -0.010750   0.104698   0.246178  -0.074087

                     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  -0.007762  -0.000000   0.760032
   60  H 20  S    0.000000  -0.000000  -0.007762  -0.000000   0.760032
 ...... END OF ONE-ELECTRON INTEGRALS ......
 CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS  33.33%

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES     53820 WORDS.

 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=BU  
    25=AG      26=BG      27=BU      28=AG      29=AU      30=BU      31=BU  
    32=BG      33=AG      34=BG      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     0: STEP CPU TIME=     0.03 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  66.67%

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

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   89821 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      1783 INTEGRALS, T=        0.00
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC =  141
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC = 1435
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC = 1435
 II,JST,KST,LST = 11  1  1  1 NREC =         1 INTLOC = 1435
 II,JST,KST,LST = 12  1  1  1 NREC =         1 INTLOC = 1672
 II,JST,KST,LST = 13  1  1  1 NREC =         1 INTLOC =12741
 II,JST,KST,LST = 14  1  1  1 NREC =         1 INTLOC =12741
 II,JST,KST,LST = 15  1  1  1 NREC =         2 INTLOC =  591
 II,JST,KST,LST = 16  1  1  1 NREC =         2 INTLOC =  591
 II,JST,KST,LST = 17  1  1  1 NREC =         2 INTLOC = 6267
 II,JST,KST,LST = 18  1  1  1 NREC =         2 INTLOC = 6267
 II,JST,KST,LST = 19  1  1  1 NREC =         2 INTLOC = 6267
 II,JST,KST,LST = 20  1  1  1 NREC =         2 INTLOC = 9214
 II,JST,KST,LST = 21  1  1  1 NREC =         3 INTLOC = 5670
 II,JST,KST,LST = 22  1  1  1 NREC =         3 INTLOC = 5670
 II,JST,KST,LST = 23  1  1  1 NREC =         4 INTLOC = 4649
 II,JST,KST,LST = 24  1  1  1 NREC =         4 INTLOC = 4649
 II,JST,KST,LST = 25  1  1  1 NREC =         4 INTLOC = 4649
 II,JST,KST,LST = 26  1  1  1 NREC =         4 INTLOC = 9126
 II,JST,KST,LST = 27  1  1  1 NREC =         7 INTLOC = 2501
 II,JST,KST,LST = 28  1  1  1 NREC =         7 INTLOC = 2501
 II,JST,KST,LST = 29  1  1  1 NREC =         7 INTLOC =13149
 II,JST,KST,LST = 30  1  1  1 NREC =         7 INTLOC =13149
 SCHWARZ INEQUALITY TEST SKIPPED       22124 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =              347845
         25 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 CPU     0: STEP CPU TIME=     0.10 TOTAL CPU TIME=        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS  82.35%

          --------------------------
             R-B3LYP SCF CALCULATION
          --------------------------

     NUCLEAR ENERGY =       445.9370123699
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)
     MEMORY REQUIRED FOR RHF ITERS=    708542 WORDS.

 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96,  NLEB=  302
                      TO THE COARSE GRID NRAD0= 24, NLEB0=  110

     EXCHANGE FUNCTIONAL   =B88&HFX   
     CORRELATION FUNCTIONAL=LYP88&VWN5
     DFT THRESHOLD         =.690E-08
     GRID CHANGE THRESHOLD =.300E-03
 FOR AN EULER-MACLAURIN QUADRATURE USING  96 RADIAL POINTS:
 SMALLEST GAUSSIAN PRIMITIVE EXPONENT=        0.1688554040 OF TYPE -S-
 ON ATOM NUMBER   7 HAS RADIAL NORMALIZATION=  1.000000
  LARGEST GAUSSIAN PRIMITIVE EXPONENT=       71.6168373490 OF TYPE -S-
 ON ATOM NUMBER   1 HAS RADIAL NORMALIZATION=  1.000000
 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0     -379.4387732971  -379.4387732971   0.191911914   0.665502982
          * * *   INITIATING DIIS PROCEDURE   * * *
   2  1  0     -379.7614509534    -0.3226776563   0.050332246   0.036502078
   3  2  0     -379.7682857286    -0.0068347752   0.016935169   0.010715896
   4  3  0     -379.7688447701    -0.0005590416   0.006148565   0.005596005
   5  4  0     -379.7689589026    -0.0001141325   0.001361835   0.001078739
 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
          * * *   INITIATING DIIS PROCEDURE   * * *
   6  5  0     -382.0439700926    -2.2750111900   0.045542338   0.095737673
   7  6  0     -382.0515864677    -0.0076163751   0.014678042   0.006138862
   8  7  0     -382.0518251732    -0.0002387055   0.006628706   0.003081015
   9  8  0     -382.0519124220    -0.0000872488   0.003369664   0.001952814
  10  9  0     -382.0519243688    -0.0000119467   0.000448638   0.000326078
  11 10  0     -382.0519245415    -0.0000001727   0.000181380   0.000111819
 DFT CODE IS SWITCHING BACK TO THE FINE GRID
          * * *   INITIATING DIIS PROCEDURE   * * *
  12 11  0     -382.0506345809     0.0012899606   0.000365823   0.000421348
  13 12  0     -382.0506352641    -0.0000006833   0.000203378   0.000077341
  14 13  0     -382.0506352971    -0.0000000330   0.000194902   0.000091882
  15 14  0     -382.0506353255    -0.0000000284   0.000078482   0.000043099
  16 15  0     -382.0506353324    -0.0000000068   0.000008342   0.000006399
  17 16  0     -382.0506353326    -0.0000000002   0.000000690   0.000000475

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       7.2 SECONDS (       0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-B3LYP ENERGY IS     -382.0506353326 AFTER  17 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -46.5262600805
 TOTAL ELECTRON NUMBER             =        69.9994041552

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

                      1          2          3          4          5
                  -10.0162   -10.0162   -10.0039   -10.0039   -10.0029
                     BU         AG         BU         AG         AG  
    1  C  1  S    0.699297   0.699293  -0.027509   0.027742   0.003166
    2  C  1  S    0.031568   0.031360   0.004099  -0.004056  -0.000783
    3  C  1  X   -0.000908  -0.000632   0.004163  -0.004131  -0.000548
    4  C  1  Y    0.000020  -0.000032  -0.000669   0.000654  -0.005256
    5  C  1  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
    6  C  2  S   -0.699297   0.699293   0.027509   0.027742   0.003166
    7  C  2  S   -0.031568   0.031360  -0.004099  -0.004056  -0.000783
    8  C  2  X   -0.000908   0.000632   0.004163   0.004131   0.000548
    9  C  2  Y    0.000020   0.000032  -0.000669  -0.000654   0.005256
   10  C  2  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   11  C  3  S   -0.018918  -0.019390   0.011741  -0.014708  -0.439511
   12  C  3  S   -0.007746  -0.006930   0.000679  -0.000684  -0.024454
   13  C  3  X   -0.002628  -0.002997  -0.000019  -0.000063   0.003664
   14  C  3  Y   -0.003534  -0.003322   0.000133  -0.000189  -0.001021
   15  C  3  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   16  C  4  S    0.018918  -0.019390  -0.011741  -0.014708  -0.439511
   17  C  4  S    0.007746  -0.006930  -0.000679  -0.000684  -0.024454
   18  C  4  X   -0.002628   0.002997  -0.000019   0.000063  -0.003664
   19  C  4  Y   -0.003534   0.003322   0.000133   0.000189   0.001021
   20  C  4  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   21  C  5  S    0.019228  -0.019558  -0.009600  -0.011003   0.544803
   22  C  5  S    0.007710  -0.006873  -0.000548  -0.000421   0.028105
   23  C  5  X   -0.001323   0.001753  -0.000096   0.000006   0.003239
   24  C  5  Y    0.004169  -0.004069  -0.000129  -0.000211  -0.000074
   25  C  5  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   26  C  6  S   -0.019228  -0.019558   0.009600  -0.011003   0.544803
   27  C  6  S   -0.007710  -0.006873   0.000548  -0.000421   0.028105
   28  C  6  X   -0.001323  -0.001753  -0.000096  -0.000006  -0.003239
   29  C  6  Y    0.004169   0.004069  -0.000129   0.000211   0.000074
   30  C  6  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   31  H  7  S    0.000336   0.000223  -0.000102   0.000108   0.004065
   32  H  8  S   -0.000336   0.000223   0.000102   0.000108   0.004065
   33  H  9  S   -0.000334   0.000223  -0.000044  -0.000058  -0.005044
   34  H 10  S    0.000334   0.000223   0.000044  -0.000058  -0.005044
   35  C 11  S    0.027053  -0.027417   0.699777   0.699692  -0.000803
   36  C 11  S    0.006710  -0.006779   0.030786   0.030768  -0.000042
   37  C 11  X    0.003973  -0.004012  -0.001086  -0.001096  -0.000034
   38  C 11  Y   -0.000905   0.000913  -0.000751  -0.000749  -0.000108
   39  C 11  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   40  C 12  S   -0.027053  -0.027417  -0.699777   0.699692  -0.000803
   41  C 12  S   -0.006710  -0.006779  -0.030786   0.030768  -0.000042
   42  C 12  X    0.003973   0.004012  -0.001086   0.001096   0.000034
   43  C 12  Y   -0.000905  -0.000913  -0.000751   0.000749   0.000108
   44  C 12  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   45  H 13  S   -0.000323   0.000334  -0.006419  -0.006417  -0.000004
   46  H 14  S    0.000323   0.000334   0.006419  -0.006417  -0.000004
   47  C 15  S   -0.000179   0.000193  -0.008121  -0.008114  -0.000287
   48  C 15  S   -0.000471   0.000474  -0.007619  -0.007617  -0.000050
   49  C 15  X   -0.000281   0.000288  -0.003442  -0.003441  -0.000009
   50  C 15  Y    0.000007  -0.000006  -0.003046  -0.003046   0.000034
   51  C 15  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   52  C 16  S    0.000179   0.000193   0.008121  -0.008114  -0.000287
   53  C 16  S    0.000471   0.000474   0.007619  -0.007617  -0.000050
   54  C 16  X   -0.000281  -0.000288  -0.003442   0.003441   0.000009
   55  C 16  Y    0.000007   0.000006  -0.003046   0.003046  -0.000034
   56  C 16  Z    0.000000   0.000000  -0.000000  -0.000000   0.000000
   57  H 17  S    0.000149  -0.000141   0.000186   0.000187   0.000155
   58  H 18  S   -0.000149  -0.000141  -0.000186   0.000187   0.000155
   59  H 19  S    0.000028  -0.000027   0.000217   0.000217  -0.000004
   60  H 20  S   -0.000028  -0.000027  -0.000217   0.000217  -0.000004

                      6          7          8          9         10
                  -10.0029   -10.0022   -10.0021    -9.9882    -9.9882
                     BU         BU         AG         BU         AG  
    1  C  1  S   -0.028758   0.003560   0.029517  -0.000176   0.000177
    2  C  1  S    0.008159  -0.001066  -0.007496  -0.000159   0.000158
    3  C  1  X   -0.003084   0.001265   0.003077  -0.000049   0.000048
    4  C  1  Y    0.001209   0.005009   0.000037  -0.000023   0.000024
    5  C  1  Z    0.000000   0.000000   0.000000   0.000000   0.000000
    6  C  2  S    0.028758  -0.003560   0.029517   0.000176   0.000177
    7  C  2  S   -0.008159   0.001066  -0.007496   0.000159   0.000158
    8  C  2  X   -0.003084   0.001265  -0.003077  -0.000049  -0.000048
    9  C  2  Y    0.001209   0.005009  -0.000037  -0.000023  -0.000024
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   11  C  3  S   -0.426778   0.554967   0.544913  -0.000276   0.000567
   12  C  3  S   -0.024161   0.020487   0.019817   0.000003  -0.000061
   13  C  3  X    0.003842   0.002240   0.002347   0.000081  -0.000027
   14  C  3  Y   -0.001148   0.000232  -0.000135   0.000006  -0.000017
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   16  C  4  S    0.426778  -0.554967   0.544913   0.000276   0.000567
   17  C  4  S    0.024161  -0.020487   0.019817  -0.000003  -0.000061
   18  C  4  X    0.003842   0.002240  -0.002347   0.000081   0.000027
   19  C  4  Y   -0.001148   0.000232   0.000135   0.000006   0.000017
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   21  C  5  S    0.553990   0.428085   0.439745   0.000786   0.000847
   22  C  5  S    0.028596   0.013668   0.014227  -0.000016  -0.000036
   23  C  5  X    0.003353  -0.002996  -0.003009   0.000106   0.000089
   24  C  5  Y    0.000089   0.000949   0.000671  -0.000007  -0.000003
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   26  C  6  S   -0.553990  -0.428085   0.439745  -0.000786   0.000847
   27  C  6  S   -0.028596  -0.013668   0.014227   0.000016  -0.000036
   28  C  6  X    0.003353  -0.002996   0.003009   0.000106  -0.000089
   29  C  6  Y    0.000089   0.000949  -0.000671  -0.000007   0.000003
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   31  H  7  S    0.003998  -0.004891  -0.004968   0.000012  -0.000017
   32  H  8  S   -0.003998   0.004891  -0.004968  -0.000012  -0.000017
   33  H  9  S   -0.005138  -0.003729  -0.004017   0.000103   0.000104
   34  H 10  S    0.005138   0.003729  -0.004017  -0.000103   0.000104
   35  C 11  S    0.013734  -0.003323   0.017295   0.009014   0.009018
   36  C 11  S    0.000730  -0.000172   0.000752  -0.006894  -0.006893
   37  C 11  X   -0.000053   0.000024  -0.000187   0.003378   0.003378
   38  C 11  Y   -0.000055  -0.000008  -0.000024   0.003084   0.003083
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S   -0.013734   0.003323   0.017295  -0.009014   0.009018
   41  C 12  S   -0.000730   0.000172   0.000752   0.006894  -0.006893
   42  C 12  X   -0.000053   0.000024   0.000187   0.003378  -0.003378
   43  C 12  Y   -0.000055  -0.000008   0.000024   0.003084  -0.003083
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S   -0.000181   0.000053  -0.000252   0.000043   0.000043
   46  H 14  S    0.000181  -0.000053  -0.000252  -0.000043   0.000043
   47  C 15  S   -0.000934  -0.000216  -0.001150   0.700477   0.700477
   48  C 15  S   -0.000278   0.000026  -0.000326   0.030866   0.030865
   49  C 15  X   -0.000142   0.000010  -0.000184   0.000936   0.000935
   50  C 15  Y   -0.000027   0.000052  -0.000053   0.000889   0.000889
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S    0.000934   0.000216  -0.001150  -0.700477   0.700477
   53  C 16  S    0.000278  -0.000026  -0.000326  -0.030866   0.030865
   54  C 16  X   -0.000142   0.000010   0.000184   0.000936  -0.000935
   55  C 16  Y   -0.000027   0.000052   0.000053   0.000889  -0.000889
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S    0.000154   0.000092   0.000098  -0.006360  -0.006361
   58  H 18  S   -0.000154  -0.000092   0.000098   0.006360  -0.006361
   59  H 19  S   -0.000008  -0.000010  -0.000011  -0.006370  -0.006370
   60  H 20  S    0.000008   0.000010  -0.000011   0.006370  -0.006370

                     11         12         13         14         15
                   -0.8058    -0.7503    -0.7142    -0.6963    -0.6637
                     AG         BU         AG         BU         BU  
    1  C  1  S   -0.107861   0.103546  -0.004511  -0.012612  -0.099653
    2  C  1  S    0.274703  -0.273769   0.014784   0.034106   0.274065
    3  C  1  X   -0.040704  -0.032982   0.096150  -0.023002  -0.056212
    4  C  1  Y    0.005489   0.004475  -0.010370  -0.124975   0.017821
    5  C  1  Z    0.000000   0.000000   0.000000   0.000000   0.000000
    6  C  2  S   -0.107861  -0.103546  -0.004511   0.012612   0.099653
    7  C  2  S    0.274703   0.273769   0.014784  -0.034106  -0.274065
    8  C  2  X    0.040704  -0.032982  -0.096150  -0.023002  -0.056212
    9  C  2  Y   -0.005489   0.004475   0.010370  -0.124975   0.017821
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   11  C  3  S   -0.097844   0.039070   0.046321  -0.132327  -0.040746
   12  C  3  S    0.247011  -0.102242  -0.121487   0.357132   0.112618
   13  C  3  X   -0.014483  -0.058952   0.037039  -0.056189   0.091430
   14  C  3  Y    0.053360  -0.027380  -0.016145  -0.003493   0.037884
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   16  C  4  S   -0.097844  -0.039070   0.046321   0.132327   0.040746
   17  C  4  S    0.247011   0.102242  -0.121487  -0.357132  -0.112618
   18  C  4  X    0.014483  -0.058952  -0.037039  -0.056189   0.091430
   19  C  4  Y   -0.053360  -0.027380   0.016145  -0.003493   0.037884
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   21  C  5  S   -0.097567  -0.042776   0.041739  -0.120084   0.073320
   22  C  5  S    0.246665   0.112515  -0.108975   0.323868  -0.202339
   23  C  5  X    0.031424  -0.046675  -0.047349   0.065626   0.046950
   24  C  5  Y    0.045745   0.044618  -0.002042  -0.034655  -0.054055
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   26  C  6  S   -0.097567   0.042776   0.041739   0.120084  -0.073320
   27  C  6  S    0.246665  -0.112515  -0.108975  -0.323868   0.202339
   28  C  6  X   -0.031424  -0.046675   0.047349   0.065626   0.046950
   29  C  6  Y   -0.045745   0.044618   0.002042  -0.034655  -0.054055
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   31  H  7  S    0.044964  -0.026881  -0.023357   0.098345   0.032174
   32  H  8  S    0.044964   0.026881  -0.023357  -0.098345  -0.032174
   33  H  9  S    0.045206   0.030765  -0.016605   0.090005  -0.053486
   34  H 10  S    0.045206  -0.030765  -0.016605  -0.090005   0.053486
   35  C 11  S   -0.049735  -0.113821  -0.119231   0.000186  -0.051605
   36  C 11  S    0.127849   0.297172   0.314787  -0.001239   0.136810
   37  C 11  X    0.028454   0.008511  -0.057481  -0.018506  -0.129048
   38  C 11  Y   -0.012900  -0.034179  -0.045349  -0.022972  -0.039187
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S   -0.049735   0.113821  -0.119231  -0.000186   0.051605
   41  C 12  S    0.127849  -0.297172   0.314787   0.001239  -0.136810
   42  C 12  X   -0.028454   0.008511   0.057481  -0.018506  -0.129048
   43  C 12  Y    0.012900  -0.034179   0.045349  -0.022972  -0.039187
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S    0.025622   0.067041   0.076548  -0.009843   0.037636
   46  H 14  S    0.025622  -0.067041   0.076548   0.009843  -0.037636
   47  C 15  S   -0.024681  -0.080731  -0.117463  -0.014525  -0.110269
   48  C 15  S    0.062713   0.209312   0.309752   0.037984   0.299486
   49  C 15  X    0.020362   0.049904   0.052789   0.006376   0.016365
   50  C 15  Y    0.012403   0.037284   0.049071  -0.001565   0.034517
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.024681   0.080731  -0.117463   0.014525   0.110269
   53  C 16  S    0.062713  -0.209312   0.309752  -0.037984  -0.299486
   54  C 16  X   -0.020362   0.049904  -0.052789   0.006376   0.016365
   55  C 16  Y   -0.012403   0.037284  -0.049071  -0.001565   0.034517
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S    0.014138   0.048601   0.074225   0.014812   0.077421
   58  H 18  S    0.014138  -0.048601   0.074225  -0.014812  -0.077421
   59  H 19  S    0.010592   0.043701   0.074861   0.008957   0.089986
   60  H 20  S    0.010592  -0.043701   0.074861  -0.008957  -0.089986

                     16         17         18         19         20
                   -0.5849    -0.5555    -0.5278    -0.5063    -0.4540
                     AG         AG         BU         AG         AG  
    1  C  1  S    0.070955   0.054343  -0.013040  -0.054543   0.032282
    2  C  1  S   -0.206311  -0.160849   0.037106   0.162191  -0.106312
    3  C  1  X   -0.072119  -0.063938  -0.134917  -0.142540  -0.132275
    4  C  1  Y    0.121088  -0.184818   0.053589  -0.019506   0.051440
    5  C  1  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
    6  C  2  S    0.070955   0.054343   0.013040  -0.054543   0.032282
    7  C  2  S   -0.206311  -0.160849  -0.037106   0.162191  -0.106312
    8  C  2  X    0.072119   0.063938  -0.134917   0.142540   0.132275
    9  C  2  Y   -0.121088   0.184818   0.053589   0.019506  -0.051440
   10  C  2  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   11  C  3  S    0.003042  -0.110447  -0.050674   0.006947   0.013355
   12  C  3  S   -0.010089   0.326006   0.154479  -0.025489  -0.051554
   13  C  3  X   -0.159995   0.036492   0.004818   0.087905  -0.141370
   14  C  3  Y   -0.029901  -0.081704   0.005252   0.184476   0.136886
   15  C  3  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   16  C  4  S    0.003042  -0.110447   0.050674   0.006947   0.013355
   17  C  4  S   -0.010089   0.326006  -0.154479  -0.025489  -0.051554
   18  C  4  X    0.159995  -0.036492   0.004818  -0.087905   0.141370
   19  C  4  Y    0.029901   0.081704   0.005252  -0.184476  -0.136886
   20  C  4  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   21  C  5  S   -0.081917   0.057451   0.030359   0.052242  -0.019794
   22  C  5  S    0.233823  -0.170678  -0.092030  -0.166033   0.056246
   23  C  5  X    0.022858   0.170422   0.078578   0.037327   0.135965
   24  C  5  Y   -0.065455  -0.086553  -0.035828   0.201874   0.084612
   25  C  5  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   26  C  6  S   -0.081917   0.057451  -0.030359   0.052242  -0.019794
   27  C  6  S    0.233823  -0.170678   0.092030  -0.166033   0.056246
   28  C  6  X   -0.022858  -0.170422   0.078578  -0.037327  -0.135965
   29  C  6  Y    0.065455   0.086553  -0.035828  -0.201874  -0.084612
   30  C  6  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   31  H  7  S   -0.019325   0.169285   0.050334  -0.099464  -0.136022
   32  H  8  S   -0.019325   0.169285  -0.050334  -0.099464  -0.136022
   33  H  9  S    0.106455  -0.083805  -0.055818  -0.169324  -0.090415
   34  H 10  S    0.106455  -0.083805   0.055818  -0.169324  -0.090415
   35  C 11  S    0.053065   0.007589  -0.098852   0.059119  -0.040167
   36  C 11  S   -0.159628  -0.024546   0.302749  -0.180740   0.127644
   37  C 11  X   -0.129229  -0.077940   0.041050   0.001507  -0.184651
   38  C 11  Y   -0.081299   0.046611   0.116047  -0.064544   0.114824
   39  C 11  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S    0.053065   0.007589   0.098852   0.059119  -0.040167
   41  C 12  S   -0.159628  -0.024546  -0.302749  -0.180740   0.127644
   42  C 12  X    0.129229   0.077940   0.041050  -0.001507   0.184651
   43  C 12  Y    0.081299  -0.046611   0.116047   0.064544  -0.114824
   44  C 12  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S   -0.080069   0.032176   0.170554  -0.112533   0.153112
   46  H 14  S   -0.080069   0.032176  -0.170554  -0.112533   0.153112
   47  C 15  S   -0.083701  -0.037875   0.080730  -0.051545   0.016872
   48  C 15  S    0.241372   0.113494  -0.249113   0.163437  -0.063318
   49  C 15  X   -0.038263  -0.049450   0.091251  -0.081648  -0.009205
   50  C 15  Y   -0.035617   0.013897   0.123157  -0.079146   0.212732
   51  C 15  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.083701  -0.037875  -0.080730  -0.051545   0.016872
   53  C 16  S    0.241372   0.113494   0.249113   0.163437  -0.063318
   54  C 16  X    0.038263   0.049450   0.091251   0.081648   0.009205
   55  C 16  Y    0.035617  -0.013897   0.123157   0.079146  -0.212732
   56  C 16  Z   -0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S    0.103574   0.022790  -0.160662   0.094752  -0.179152
   58  H 18  S    0.103574   0.022790   0.160662   0.094752  -0.179152
   59  H 19  S    0.097759   0.067910  -0.124740   0.097208   0.021489
   60  H 20  S    0.097759   0.067910   0.124740   0.097208   0.021489

                     21         22         23         24         25
                   -0.4356    -0.4074    -0.3941    -0.3923    -0.3708
                     BU         BU         BU         AG         BU  
    1  C  1  S   -0.022758  -0.069473   0.022733   0.021682  -0.002560
    2  C  1  S    0.078049   0.235361  -0.077376  -0.071616   0.008780
    3  C  1  X    0.135079  -0.027514   0.143257  -0.010232  -0.078813
    4  C  1  Y    0.124746  -0.100922  -0.220900   0.015735  -0.084965
    5  C  1  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
    6  C  2  S    0.022758   0.069473  -0.022733   0.021682   0.002560
    7  C  2  S   -0.078049  -0.235361   0.077376  -0.071616  -0.008780
    8  C  2  X    0.135079  -0.027514   0.143257   0.010232  -0.078813
    9  C  2  Y    0.124746  -0.100922  -0.220900  -0.015735  -0.084965
   10  C  2  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   11  C  3  S    0.022156   0.047371   0.001295  -0.025151  -0.028511
   12  C  3  S   -0.074586  -0.162919  -0.001634   0.083992   0.090742
   13  C  3  X   -0.184893   0.061496   0.120730  -0.082129  -0.145399
   14  C  3  Y    0.018618   0.222279  -0.002998   0.006369   0.307535
   15  C  3  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   16  C  4  S   -0.022156  -0.047371  -0.001295  -0.025151   0.028511
   17  C  4  S    0.074586   0.162919   0.001634   0.083992  -0.090742
   18  C  4  X   -0.184893   0.061496   0.120730   0.082129  -0.145399
   19  C  4  Y    0.018618   0.222279  -0.002998  -0.006369   0.307535
   20  C  4  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   21  C  5  S   -0.042599  -0.044042  -0.011774   0.018240  -0.019706
   22  C  5  S    0.139005   0.152860   0.036775  -0.068003   0.062209
   23  C  5  X    0.101414  -0.177890  -0.056902   0.136747   0.226084
   24  C  5  Y   -0.096645  -0.112952   0.251122   0.037114   0.188077
   25  C  5  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   26  C  6  S    0.042599   0.044042   0.011774   0.018240   0.019706
   27  C  6  S   -0.139005  -0.152860  -0.036775  -0.068003  -0.062209
   28  C  6  X    0.101414  -0.177890  -0.056902  -0.136747   0.226084
   29  C  6  Y   -0.096645  -0.112952   0.251122  -0.037114   0.188077
   30  C  6  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   31  H  7  S   -0.100247  -0.226736   0.036574   0.006049  -0.252265
   32  H  8  S    0.100247   0.226736  -0.036574   0.006049   0.252265
   33  H  9  S    0.059896   0.230553  -0.132591  -0.114115  -0.218249
   34  H 10  S   -0.059896  -0.230553   0.132591  -0.114115   0.218249
   35  C 11  S    0.016909  -0.015290   0.002556  -0.027662   0.001940
   36  C 11  S   -0.051651   0.042283  -0.014879   0.080634  -0.004630
   37  C 11  X   -0.101052  -0.125139  -0.181569  -0.081767   0.066880
   38  C 11  Y    0.219232  -0.038074  -0.043015  -0.251451  -0.018610
   39  C 11  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   40  C 12  S   -0.016909   0.015290  -0.002556  -0.027662  -0.001940
   41  C 12  S    0.051651  -0.042283   0.014879   0.080634   0.004630
   42  C 12  X   -0.101052  -0.125139  -0.181569   0.081767   0.066880
   43  C 12  Y    0.219232  -0.038074  -0.043015   0.251451  -0.018610
   44  C 12  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   45  H 13  S    0.155527   0.028060  -0.012390  -0.145045  -0.016753
   46  H 14  S   -0.155527  -0.028060   0.012390  -0.145045   0.016753
   47  C 15  S   -0.008139   0.012231  -0.001060  -0.004447  -0.004456
   48  C 15  S    0.031350  -0.050751  -0.007510  -0.000068   0.018510
   49  C 15  X   -0.210320   0.133619  -0.037951   0.338970   0.005496
   50  C 15  Y    0.090597   0.075419   0.250558   0.011343  -0.076526
   51  C 15  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   52  C 16  S    0.008139  -0.012231   0.001060  -0.004447   0.004456
   53  C 16  S   -0.031350   0.050751   0.007510  -0.000068  -0.018510
   54  C 16  X   -0.210320   0.133619  -0.037951  -0.338970   0.005496
   55  C 16  Y    0.090597   0.075419   0.250558  -0.011343  -0.076526
   56  C 16  Z   -0.000000   0.000000   0.000000  -0.000000  -0.000000
   57  H 17  S   -0.073089  -0.042128  -0.215485   0.024942   0.053941
   58  H 18  S    0.073089   0.042128   0.215485   0.024942  -0.053941
   59  H 19  S    0.178194  -0.105148   0.087071  -0.262624  -0.015169
   60  H 20  S   -0.178194   0.105148  -0.087071  -0.262624   0.015169

                     26         27         28         29         30
                   -0.3473    -0.3434    -0.3209    -0.3074    -0.2893
                     BU         AG         AU         BU         AG  
    1  C  1  S   -0.003152  -0.025061  -0.000000  -0.010278   0.003417
    2  C  1  S    0.011693   0.090256  -0.000000   0.044838  -0.022803
    3  C  1  X    0.178207  -0.000740  -0.000000   0.241988  -0.268446
    4  C  1  Y    0.167156   0.088939  -0.000000  -0.092170  -0.130772
    5  C  1  Z   -0.000000   0.000000   0.337606  -0.000000  -0.000000
    6  C  2  S    0.003152  -0.025061  -0.000000   0.010278   0.003417
    7  C  2  S   -0.011693   0.090256  -0.000000  -0.044838  -0.022803
    8  C  2  X    0.178207   0.000740  -0.000000   0.241988   0.268446
    9  C  2  Y    0.167156  -0.088939  -0.000000  -0.092170   0.130772
   10  C  2  Z   -0.000000   0.000000   0.337606  -0.000000  -0.000000
   11  C  3  S    0.017590  -0.005290  -0.000000   0.006852  -0.002709
   12  C  3  S   -0.063587   0.026929  -0.000000  -0.021178   0.008832
   13  C  3  X   -0.224392   0.133571  -0.000000   0.041022   0.278243
   14  C  3  Y   -0.100662  -0.128385  -0.000000  -0.064896   0.132549
   15  C  3  Z   -0.000000   0.000000   0.297977  -0.000000  -0.000000
   16  C  4  S   -0.017590  -0.005290  -0.000000  -0.006852  -0.002709
   17  C  4  S    0.063587   0.026929  -0.000000   0.021178   0.008832
   18  C  4  X   -0.224392  -0.133571  -0.000000   0.041022  -0.278243
   19  C  4  Y   -0.100662   0.128385  -0.000000  -0.064896  -0.132549
   20  C  4  Z   -0.000000   0.000000   0.297977  -0.000000  -0.000000
   21  C  5  S   -0.007124   0.007541  -0.000000  -0.013747   0.008886
   22  C  5  S    0.020442  -0.025368  -0.000000   0.047249  -0.024689
   23  C  5  X    0.193291  -0.139763  -0.000000  -0.007884  -0.234505
   24  C  5  Y   -0.070700   0.063852  -0.000000   0.144522  -0.080353
   25  C  5  Z   -0.000000   0.000000   0.297158  -0.000000  -0.000000
   26  C  6  S    0.007124   0.007541  -0.000000   0.013747   0.008886
   27  C  6  S   -0.020442  -0.025368  -0.000000  -0.047249  -0.024689
   28  C  6  X    0.193291   0.139763  -0.000000  -0.007884   0.234505
   29  C  6  Y   -0.070700  -0.063852  -0.000000   0.144522   0.080353
   30  C  6  Z   -0.000000   0.000000   0.297158  -0.000000  -0.000000
   31  H  7  S   -0.007532   0.156482  -0.000000   0.046715  -0.020173
   32  H  8  S    0.007532   0.156482  -0.000000  -0.046715  -0.020173
   33  H  9  S   -0.046898  -0.007862  -0.000000  -0.053859   0.240352
   34  H 10  S    0.046898  -0.007862  -0.000000   0.053859   0.240352
   35  C 11  S   -0.001096   0.016888  -0.000000   0.002738   0.019892
   36  C 11  S   -0.012443  -0.071296  -0.000000  -0.006592  -0.082842
   37  C 11  X   -0.187741  -0.087429  -0.000000  -0.169155  -0.248220
   38  C 11  Y   -0.201624  -0.208900  -0.000000   0.217219   0.043390
   39  C 11  Z   -0.000000   0.000000   0.173966  -0.000000  -0.000000
   40  C 12  S    0.001096   0.016888  -0.000000  -0.002738   0.019892
   41  C 12  S    0.012443  -0.071296  -0.000000   0.006592  -0.082842
   42  C 12  X   -0.187741   0.087429  -0.000000  -0.169155   0.248220
   43  C 12  Y   -0.201624   0.208900  -0.000000   0.217219  -0.043390
   44  C 12  Z   -0.000000   0.000000   0.173966  -0.000000  -0.000000
   45  H 13  S   -0.145584  -0.200296  -0.000000   0.259127   0.066453
   46  H 14  S    0.145584  -0.200296  -0.000000  -0.259127   0.066453
   47  C 15  S   -0.020528  -0.010516  -0.000000   0.003496  -0.008331
   48  C 15  S    0.056564   0.027065  -0.000000  -0.014409   0.021278
   49  C 15  X    0.245619  -0.048502  -0.000000   0.136853   0.145064
   50  C 15  Y    0.119990   0.295145  -0.000000  -0.199590   0.027750
   51  C 15  Z   -0.000000   0.000000   0.092452  -0.000000  -0.000000
   52  C 16  S    0.020528  -0.010516  -0.000000  -0.003496  -0.008331
   53  C 16  S   -0.056564   0.027065  -0.000000   0.014409   0.021278
   54  C 16  X    0.245619   0.048502  -0.000000   0.136853  -0.145064
   55  C 16  Y    0.119990  -0.295145  -0.000000  -0.199590  -0.027750
   56  C 16  Z   -0.000000   0.000000   0.092452  -0.000000  -0.000000
   57  H 17  S   -0.051427  -0.268047  -0.000000   0.231032   0.052316
   58  H 18  S    0.051427  -0.268047  -0.000000  -0.231032   0.052316
   59  H 19  S   -0.157850   0.143088  -0.000000  -0.212347  -0.135545
   60  H 20  S    0.157850   0.143088  -0.000000   0.212347  -0.135545

                     31         32         33         34         35
                   -0.2838    -0.2599    -0.2087    -0.1916    -0.1494
                     AG         BG         AU         BG         BG  
    1  C  1  S    0.006981  -0.000000   0.000000   0.000000   0.000000
    2  C  1  S   -0.033746  -0.000000   0.000000   0.000000   0.000000
    3  C  1  X   -0.094796  -0.000000   0.000000   0.000000   0.000000
    4  C  1  Y    0.295934  -0.000000   0.000000   0.000000   0.000000
    5  C  1  Z    0.000000  -0.348961  -0.018019   0.005756   0.387550
    6  C  2  S    0.006981  -0.000000   0.000000   0.000000   0.000000
    7  C  2  S   -0.033746  -0.000000   0.000000   0.000000   0.000000
    8  C  2  X    0.094796  -0.000000   0.000000   0.000000   0.000000
    9  C  2  Y   -0.295934  -0.000000   0.000000   0.000000   0.000000
   10  C  2  Z    0.000000   0.348961  -0.018019  -0.005756  -0.387550
   11  C  3  S    0.012019  -0.000000   0.000000   0.000000   0.000000
   12  C  3  S   -0.035632  -0.000000   0.000000   0.000000   0.000000
   13  C  3  X    0.049038  -0.000000   0.000000   0.000000   0.000000
   14  C  3  Y   -0.222154  -0.000000   0.000000   0.000000   0.000000
   15  C  3  Z    0.000000  -0.131662  -0.179218   0.463633   0.215046
   16  C  4  S    0.012019  -0.000000   0.000000   0.000000   0.000000
   17  C  4  S   -0.035632  -0.000000   0.000000   0.000000   0.000000
   18  C  4  X   -0.049038  -0.000000   0.000000   0.000000   0.000000
   19  C  4  Y    0.222154  -0.000000   0.000000   0.000000   0.000000
   20  C  4  Z    0.000000   0.131662  -0.179218  -0.463633  -0.215046
   21  C  5  S   -0.007622  -0.000000   0.000000   0.000000   0.000000
   22  C  5  S    0.021972  -0.000000   0.000000   0.000000   0.000000
   23  C  5  X   -0.095902  -0.000000   0.000000   0.000000   0.000000
   24  C  5  Y    0.280644  -0.000000   0.000000   0.000000   0.000000
   25  C  5  Z    0.000000   0.132091  -0.176645   0.457529  -0.230771
   26  C  6  S   -0.007622  -0.000000   0.000000   0.000000   0.000000
   27  C  6  S    0.021972  -0.000000   0.000000   0.000000   0.000000
   28  C  6  X    0.095902  -0.000000   0.000000   0.000000   0.000000
   29  C  6  Y   -0.280644  -0.000000   0.000000   0.000000   0.000000
   30  C  6  Z    0.000000  -0.132091  -0.176645  -0.457529   0.230771
   31  H  7  S    0.258114  -0.000000   0.000000   0.000000   0.000000
   32  H  8  S    0.258114  -0.000000   0.000000   0.000000   0.000000
   33  H  9  S   -0.151448  -0.000000   0.000000   0.000000   0.000000
   34  H 10  S   -0.151448  -0.000000   0.000000   0.000000   0.000000
   35  C 11  S    0.011128  -0.000000   0.000000   0.000000   0.000000
   36  C 11  S   -0.038421  -0.000000   0.000000   0.000000   0.000000
   37  C 11  X   -0.111900  -0.000000   0.000000   0.000000   0.000000
   38  C 11  Y    0.136826  -0.000000   0.000000   0.000000   0.000000
   39  C 11  Z    0.000000   0.376486   0.413775  -0.000343   0.223667
   40  C 12  S    0.011128  -0.000000   0.000000   0.000000   0.000000
   41  C 12  S   -0.038421  -0.000000   0.000000   0.000000   0.000000
   42  C 12  X    0.111900  -0.000000   0.000000   0.000000   0.000000
   43  C 12  Y   -0.136826  -0.000000   0.000000   0.000000   0.000000
   44  C 12  Z    0.000000  -0.376486   0.413775   0.000343  -0.223667
   45  H 13  S    0.182713  -0.000000   0.000000   0.000000   0.000000
   46  H 14  S    0.182713  -0.000000   0.000000   0.000000   0.000000
   47  C 15  S    0.004677  -0.000000   0.000000   0.000000   0.000000
   48  C 15  S   -0.018377  -0.000000   0.000000   0.000000   0.000000
   49  C 15  X    0.037591  -0.000000   0.000000   0.000000   0.000000
   50  C 15  Y   -0.109565  -0.000000   0.000000   0.000000   0.000000
   51  C 15  Z    0.000000   0.271395   0.417956   0.009573   0.397376
   52  C 16  S    0.004677  -0.000000   0.000000   0.000000   0.000000
   53  C 16  S   -0.018377  -0.000000   0.000000   0.000000   0.000000
   54  C 16  X   -0.037591  -0.000000   0.000000   0.000000   0.000000
   55  C 16  Y    0.109565  -0.000000   0.000000   0.000000   0.000000
   56  C 16  Z    0.000000  -0.271395   0.417956  -0.009573  -0.397376
   57  H 17  S    0.115910  -0.000000   0.000000   0.000000   0.000000
   58  H 18  S    0.115910  -0.000000   0.000000   0.000000   0.000000
   59  H 19  S   -0.089778  -0.000000   0.000000   0.000000   0.000000
   60  H 20  S   -0.089778  -0.000000   0.000000   0.000000   0.000000

                     36         37         38         39         40
                    0.0411     0.0938     0.1144     0.1859     0.2760
                     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   -0.442649  -0.031935   0.023444  -0.497236   0.543482
    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   -0.442649  -0.031935  -0.023444  -0.497236  -0.543482
   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    0.232249   0.582694  -0.240695   0.166744  -0.464183
   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    0.232249   0.582694   0.240695   0.166744   0.464183
   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    0.277556  -0.553234   0.232246   0.199208   0.466876
   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    0.277556  -0.553234  -0.232246   0.199208  -0.466876
   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   -0.256149   0.003798  -0.522167   0.529124   0.287730
   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   -0.256149   0.003798   0.522167   0.529124  -0.287730
   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    0.449631   0.010776   0.523103  -0.379677  -0.156149
   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    0.449631   0.010776  -0.523103  -0.379677   0.156149
   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
                    0.3361     0.3443     0.3832     0.3849     0.4140
                     AG         BU         BU         AG         AG  
    1  C  1  S    0.068208  -0.033716  -0.058312   0.022667   0.052747
    2  C  1  S   -0.401364   0.198064   0.338206  -0.136954  -0.318231
    3  C  1  X   -0.273644   0.135620   0.461484   0.075631  -0.155330
    4  C  1  Y    0.087110  -0.284998   0.098074   0.103564  -0.258856
    5  C  1  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
    6  C  2  S    0.068208   0.033716   0.058312   0.022667   0.052747
    7  C  2  S   -0.401364  -0.198064  -0.338206  -0.136954  -0.318231
    8  C  2  X    0.273644   0.135620   0.461484  -0.075631   0.155330
    9  C  2  Y   -0.087110  -0.284998   0.098074  -0.103564   0.258856
   10  C  2  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   11  C  3  S    0.028153   0.005931   0.025018  -0.064409   0.072578
   12  C  3  S   -0.173527  -0.028644  -0.152087   0.393315  -0.443798
   13  C  3  X   -0.053604   0.010695   0.229834   0.124262   0.164655
   14  C  3  Y    0.304527  -0.355450   0.130514  -0.002283   0.048351
   15  C  3  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   16  C  4  S    0.028153  -0.005931  -0.025018  -0.064409   0.072578
   17  C  4  S   -0.173527   0.028644   0.152087   0.393315  -0.443798
   18  C  4  X    0.053604   0.010695   0.229834  -0.124262  -0.164655
   19  C  4  Y   -0.304527  -0.355450   0.130514   0.002283  -0.048351
   20  C  4  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   21  C  5  S    0.046509  -0.015852  -0.005044  -0.019966  -0.101415
   22  C  5  S   -0.281025   0.096550   0.022965   0.127650   0.619670
   23  C  5  X    0.124325   0.005525   0.321839  -0.206710   0.010244
   24  C  5  Y    0.202608  -0.286016   0.266280  -0.174035   0.038646
   25  C  5  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   26  C  6  S    0.046509   0.015852   0.005044  -0.019966  -0.101415
   27  C  6  S   -0.281025  -0.096550  -0.022965   0.127650   0.619670
   28  C  6  X   -0.124325   0.005525   0.321839   0.206710  -0.010244
   29  C  6  Y   -0.202608  -0.286016   0.266280   0.174035  -0.038646
   30  C  6  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   31  H  7  S    0.413810  -0.321921   0.115681  -0.291561   0.226950
   32  H  8  S    0.413810   0.321921  -0.115681  -0.291561   0.226950
   33  H  9  S    0.423831  -0.270868   0.405685  -0.295005  -0.223296
   34  H 10  S    0.423831   0.270868  -0.405685  -0.295005  -0.223296
   35  C 11  S   -0.049995   0.007725  -0.093436   0.063591  -0.024749
   36  C 11  S    0.281956  -0.047145   0.545877  -0.382234   0.157408
   37  C 11  X    0.338019   0.216642   0.332326   0.072248   0.234350
   38  C 11  Y   -0.244810  -0.344578  -0.058280  -0.338371   0.139283
   39  C 11  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   40  C 12  S   -0.049995  -0.007725   0.093436   0.063591  -0.024749
   41  C 12  S    0.281956   0.047145  -0.545877  -0.382234   0.157408
   42  C 12  X   -0.338019   0.216642   0.332326  -0.072248  -0.234350
   43  C 12  Y    0.244810  -0.344578  -0.058280   0.338371  -0.139283
   44  C 12  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   45  H 13  S    0.144517   0.433948  -0.158718   0.579615  -0.169320
   46  H 14  S    0.144517  -0.433948   0.158718   0.579615  -0.169320
   47  C 15  S    0.040936   0.002544   0.050914  -0.019938  -0.103461
   48  C 15  S   -0.237025  -0.019251  -0.297611   0.110900   0.647543
   49  C 15  X    0.148321   0.166472   0.142491   0.237766  -0.076915
   50  C 15  Y   -0.138279  -0.303223  -0.101384  -0.304399  -0.237833
   51  C 15  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   52  C 16  S    0.040936  -0.002544  -0.050914  -0.019938  -0.103461
   53  C 16  S   -0.237025   0.019251   0.297611   0.110900   0.647543
   54  C 16  X   -0.148321   0.166472   0.142491  -0.237766   0.076915
   55  C 16  Y    0.138279  -0.303223  -0.101384   0.304399   0.237833
   56  C 16  Z    0.000000   0.000000   0.000000  -0.000000  -0.000000
   57  H 17  S   -0.107826  -0.323140  -0.010652  -0.391519  -0.513420
   58  H 18  S   -0.107826   0.323140   0.010652  -0.391519  -0.513420
   59  H 19  S    0.358613   0.283754   0.352079   0.252434  -0.320966
   60  H 20  S    0.358613  -0.283754  -0.352079   0.252434  -0.320966

                     46         47         48         49         50
                    0.4149     0.4294     0.4430     0.4574     0.4820
                     BU         BU         AG         BU         AG  
    1  C  1  S   -0.081195  -0.022163  -0.128947   0.060861   0.037239
    2  C  1  S    0.476284   0.138400   0.782373  -0.361875  -0.232745
    3  C  1  X    0.017424  -0.243342  -0.034031   0.112152   0.048934
    4  C  1  Y    0.114725   0.110979   0.019743   0.145641   0.347931
    5  C  1  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
    6  C  2  S    0.081195   0.022163  -0.128947  -0.060861   0.037239
    7  C  2  S   -0.476284  -0.138400   0.782373   0.361875  -0.232745
    8  C  2  X    0.017424  -0.243342   0.034031   0.112152  -0.048934
    9  C  2  Y    0.114725   0.110979  -0.019743   0.145641  -0.347931
   10  C  2  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   11  C  3  S    0.074137   0.059532   0.079991  -0.058387  -0.111788
   12  C  3  S   -0.440589  -0.368819  -0.499320   0.353680   0.706444
   13  C  3  X    0.023033  -0.315105  -0.282979   0.129321  -0.117294
   14  C  3  Y    0.100226   0.316507   0.018811   0.148226   0.093149
   15  C  3  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   16  C  4  S   -0.074137  -0.059532   0.079991   0.058387  -0.111788
   17  C  4  S    0.440589   0.368819  -0.499320  -0.353680   0.706444
   18  C  4  X    0.023033  -0.315105   0.282979   0.129321   0.117294
   19  C  4  Y    0.100226   0.316507  -0.018811   0.148226  -0.093149
   20  C  4  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   21  C  5  S   -0.101390  -0.007387   0.065963   0.066394   0.097665
   22  C  5  S    0.613063   0.033158  -0.411865  -0.407331  -0.619462
   23  C  5  X   -0.133133  -0.110412   0.244785   0.142989  -0.180274
   24  C  5  Y   -0.005181   0.209371  -0.239563   0.172596   0.139343
   25  C  5  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   26  C  6  S    0.101390   0.007387   0.065963  -0.066394   0.097665
   27  C  6  S   -0.613063  -0.033158  -0.411865   0.407331  -0.619462
   28  C  6  X   -0.133133  -0.110412  -0.244785   0.142989   0.180274
   29  C  6  Y   -0.005181   0.209371   0.239563   0.172596  -0.139343
   30  C  6  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   31  H  7  S    0.322291   0.603227   0.323951  -0.077429  -0.219853
   32  H  8  S   -0.322291  -0.603227   0.323951   0.077429  -0.219853
   33  H  9  S   -0.353997   0.044560   0.192663   0.477254   0.333930
   34  H 10  S    0.353997  -0.044560   0.192663  -0.477254   0.333930
   35  C 11  S   -0.040779   0.071254   0.092248   0.070861  -0.030572
   36  C 11  S    0.257215  -0.446855  -0.556902  -0.428984   0.213575
   37  C 11  X    0.173500  -0.050931  -0.085124   0.119084   0.074546
   38  C 11  Y    0.161940  -0.224820  -0.116088  -0.063109   0.030676
   39  C 11  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   40  C 12  S    0.040779  -0.071254   0.092248  -0.070861  -0.030572
   41  C 12  S   -0.257215   0.446855  -0.556902   0.428984   0.213575
   42  C 12  X    0.173500  -0.050931   0.085124   0.119084  -0.074546
   43  C 12  Y    0.161940  -0.224820   0.116088  -0.063109  -0.030676
   44  C 12  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   45  H 13  S   -0.211444   0.437076   0.364553   0.300820  -0.071875
   46  H 14  S    0.211444  -0.437076   0.364553  -0.300820  -0.071875
   47  C 15  S   -0.085877   0.020208  -0.067471  -0.112853  -0.064563
   48  C 15  S    0.539731  -0.135207   0.409752   0.706619   0.414808
   49  C 15  X   -0.135706   0.295318  -0.051475  -0.024672  -0.382555
   50  C 15  Y   -0.251138  -0.051728   0.000438  -0.145916  -0.133022
   51  C 15  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   52  C 16  S    0.085877  -0.020208  -0.067471   0.112853  -0.064563
   53  C 16  S   -0.539731   0.135207   0.409752  -0.706619   0.414808
   54  C 16  X   -0.135706   0.295318   0.051475  -0.024672   0.382555
   55  C 16  Y   -0.251138  -0.051728  -0.000438  -0.145916   0.133022
   56  C 16  Z   -0.000000  -0.000000   0.000000   0.000000  -0.000000
   57  H 17  S   -0.447934  -0.051409  -0.211516  -0.525430  -0.294966
   58  H 18  S    0.447934   0.051409  -0.211516   0.525430  -0.294966
   59  H 19  S   -0.317641   0.337468  -0.259537  -0.323469  -0.474976
   60  H 20  S    0.317641  -0.337468  -0.259537   0.323469  -0.474976

                     51         52         53         54         55
                    0.5292     0.5500     0.5801     0.6021     0.6286
                     AG         BU         AG         BU         BU  
    1  C  1  S    0.067249   0.003188   0.000523   0.058775  -0.089918
    2  C  1  S   -0.448891  -0.011329   0.002509  -0.405763   0.608702
    3  C  1  X    0.601821   0.059387  -0.044093  -0.006271   0.052602
    4  C  1  Y   -0.127688   0.560732   0.207011   0.249691   0.212267
    5  C  1  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
    6  C  2  S    0.067249  -0.003188   0.000523  -0.058775   0.089918
    7  C  2  S   -0.448891   0.011329   0.002509   0.405763  -0.608702
    8  C  2  X   -0.601821   0.059387   0.044093  -0.006271   0.052602
    9  C  2  Y    0.127688   0.560732  -0.207011   0.249691   0.212267
   10  C  2  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   11  C  3  S   -0.011864  -0.096610  -0.003923   0.036784  -0.007324
   12  C  3  S    0.077537   0.647808   0.031545  -0.250065   0.063835
   13  C  3  X    0.156588   0.107777  -0.198185   0.723034  -0.088034
   14  C  3  Y    0.452529  -0.021155   0.537087   0.214691  -0.251268
   15  C  3  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   16  C  4  S   -0.011864   0.096610  -0.003923  -0.036784   0.007324
   17  C  4  S    0.077537  -0.647808   0.031545   0.250065  -0.063835
   18  C  4  X   -0.156588   0.107777   0.198185   0.723034  -0.088034
   19  C  4  Y   -0.452529  -0.021155  -0.537087   0.214691  -0.251268
   20  C  4  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   21  C  5  S   -0.049105  -0.035528   0.002152  -0.087292  -0.035197
   22  C  5  S    0.317740   0.247600  -0.021028   0.599978   0.232379
   23  C  5  X    0.026118  -0.478207  -0.400261   0.394156  -0.185801
   24  C  5  Y    0.324096   0.194391  -0.522168  -0.333337   0.366118
   25  C  5  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   26  C  6  S   -0.049105   0.035528   0.002152   0.087292   0.035197
   27  C  6  S    0.317740  -0.247600  -0.021028  -0.599978  -0.232379
   28  C  6  X   -0.026118  -0.478207   0.400261   0.394156  -0.185801
   29  C  6  Y   -0.324096   0.194391   0.522168  -0.333337   0.366118
   30  C  6  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   31  H  7  S    0.253186  -0.306796   0.448214   0.078138  -0.140935
   32  H  8  S    0.253186   0.306796   0.448214  -0.078138   0.140935
   33  H  9  S    0.056037  -0.210034  -0.519044  -0.261079  -0.002205
   34  H 10  S    0.056037   0.210034  -0.519044   0.261079   0.002205
   35  C 11  S    0.075236   0.026897  -0.051441   0.060525   0.023254
   36  C 11  S   -0.491491  -0.194440   0.351556  -0.415439  -0.178853
   37  C 11  X    0.008625   0.042609  -0.154644   0.062745   0.480663
   38  C 11  Y   -0.153263   0.265971  -0.120162  -0.065059  -0.310278
   39  C 11  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   40  C 12  S    0.075236  -0.026897  -0.051441  -0.060525  -0.023254
   41  C 12  S   -0.491491   0.194440   0.351556   0.415439   0.178853
   42  C 12  X   -0.008625   0.042609   0.154644   0.062745   0.480663
   43  C 12  Y    0.153263   0.265971   0.120162  -0.065059  -0.310278
   44  C 12  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   45  H 13  S    0.307685  -0.148664  -0.092283   0.237624   0.350544
   46  H 14  S    0.307685   0.148664  -0.092283  -0.237624  -0.350544
   47  C 15  S   -0.019720  -0.008988   0.042676  -0.006861  -0.018501
   48  C 15  S    0.122508   0.069541  -0.290155   0.042749   0.131316
   49  C 15  X   -0.124886   0.483485  -0.267190   0.107692  -0.236935
   50  C 15  Y    0.342064  -0.023328  -0.082887   0.262034   0.528794
   51  C 15  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   52  C 16  S   -0.019720   0.008988   0.042676   0.006861   0.018501
   53  C 16  S    0.122508  -0.069541  -0.290155  -0.042749  -0.131316
   54  C 16  X    0.124886   0.483485   0.267190   0.107692  -0.236935
   55  C 16  Y   -0.342064  -0.023328   0.082887   0.262034   0.528794
   56  C 16  Z   -0.000000   0.000000  -0.000000   0.000000   0.000000
   57  H 17  S    0.230171  -0.100391   0.140001   0.204275   0.363196
   58  H 18  S    0.230171   0.100391   0.140001  -0.204275  -0.363196
   59  H 19  S   -0.247783   0.355986  -0.064384  -0.004251  -0.338787
   60  H 20  S   -0.247783  -0.355986  -0.064384   0.004251   0.338787

                     56         57         58         59         60
                    0.6435     0.6865     0.7211     0.7828     0.7980
                     AG         AG         BU         AG         BU  
    1  C  1  S   -0.015101   0.016605  -0.020054   0.004990   0.044147
    2  C  1  S    0.090615  -0.105980   0.141423  -0.033399  -0.328480
    3  C  1  X    0.364721  -0.381661  -0.136306   0.050646   0.657709
    4  C  1  Y   -0.118684  -0.132006  -0.454343   0.702447  -0.162792
    5  C  1  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
    6  C  2  S   -0.015101   0.016605   0.020054   0.004990  -0.044147
    7  C  2  S    0.090615  -0.105980  -0.141423  -0.033399   0.328480
    8  C  2  X   -0.364721   0.381661  -0.136306  -0.050646   0.657709
    9  C  2  Y    0.118684   0.132006  -0.454343  -0.702447  -0.162792
   10  C  2  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   11  C  3  S   -0.027258  -0.019090   0.046099  -0.007449  -0.051966
   12  C  3  S    0.191185   0.137619  -0.333519   0.051828   0.376843
   13  C  3  X   -0.383402  -0.392143  -0.128348   0.534064  -0.241212
   14  C  3  Y    0.254845  -0.111267  -0.194598   0.239434   0.568314
   15  C  3  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   16  C  4  S   -0.027258  -0.019090  -0.046099  -0.007449   0.051966
   17  C  4  S    0.191185   0.137619   0.333519   0.051828  -0.376843
   18  C  4  X    0.383402   0.392143  -0.128348  -0.534064  -0.241212
   19  C  4  Y   -0.254845   0.111267  -0.194598  -0.239434   0.568314
   20  C  4  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   21  C  5  S    0.031817   0.016583   0.020740   0.007584   0.056755
   22  C  5  S   -0.218888  -0.120170  -0.154838  -0.051450  -0.413832
   23  C  5  X   -0.305164  -0.449266   0.214110   0.411042  -0.395890
   24  C  5  Y    0.172789  -0.021834  -0.046632  -0.435997  -0.496521
   25  C  5  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   26  C  6  S    0.031817   0.016583  -0.020740   0.007584  -0.056755
   27  C  6  S   -0.218888  -0.120170   0.154838  -0.051450   0.413832
   28  C  6  X    0.305164   0.449266   0.214110  -0.411042  -0.395890
   29  C  6  Y   -0.172789   0.021834  -0.046632   0.435997  -0.496521
   30  C  6  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   31  H  7  S    0.209840  -0.041525   0.020832   0.007353   0.269651
   32  H  8  S    0.209840  -0.041525  -0.020832   0.007353  -0.269651
   33  H  9  S    0.057129  -0.196093   0.104480  -0.039216  -0.277858
   34  H 10  S    0.057129  -0.196093  -0.104480  -0.039216   0.277858
   35  C 11  S    0.041101   0.041861   0.061535   0.027380  -0.012732
   36  C 11  S   -0.285286  -0.328077  -0.466563  -0.217570   0.078378
   37  C 11  X   -0.172635   0.663084   0.464878   0.319297   0.360537
   38  C 11  Y    0.549258   0.111139   0.608000   0.429812  -0.021685
   39  C 11  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   40  C 12  S    0.041101   0.041861  -0.061535   0.027380   0.012732
   41  C 12  S   -0.285286  -0.328077   0.466563  -0.217570  -0.078378
   42  C 12  X    0.172635  -0.663084   0.464878  -0.319297   0.360537
   43  C 12  Y   -0.549258  -0.111139   0.608000  -0.429812  -0.021685
   44  C 12  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   45  H 13  S   -0.314999   0.147300  -0.170959  -0.157539   0.048111
   46  H 14  S   -0.314999   0.147300   0.170959  -0.157539  -0.048111
   47  C 15  S   -0.031328  -0.049025  -0.071304  -0.041667  -0.009601
   48  C 15  S    0.227085   0.366710   0.538027   0.325706   0.081896
   49  C 15  X    0.534265   0.199581   0.540459   0.319818   0.001880
   50  C 15  Y   -0.170082   0.580369   0.394542   0.255024   0.219083
   51  C 15  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.031328  -0.049025   0.071304  -0.041667   0.009601
   53  C 16  S    0.227085   0.366710  -0.538027   0.325706  -0.081896
   54  C 16  X   -0.534265  -0.199581   0.540459  -0.319818   0.001880
   55  C 16  Y    0.170082  -0.580369   0.394542  -0.255024   0.219083
   56  C 16  Z    0.000000  -0.000000   0.000000   0.000000   0.000000
   57  H 17  S   -0.289381   0.262894   0.010070   0.032486   0.137209
   58  H 18  S   -0.289381   0.262894  -0.010070   0.032486  -0.137209
   59  H 19  S    0.330705  -0.115750   0.093271   0.047885  -0.064757
   60  H 20  S    0.330705  -0.115750  -0.093271   0.047885   0.064757
 ...... END OF RHF CALCULATION ......
 CPU     0: STEP CPU TIME=     7.82 TOTAL CPU TIME=        8.0 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        9.4 SECONDS, CPU UTILIZATION IS  84.86%

     ---------------------------------------------------------------------
     PROPERTIES FOR THE B3LYP    DFT FUNCTIONAL (RHF  TYPE) DENSITY MATRIX
     ---------------------------------------------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -1400.6402079571
                TWO ELECTRON ENERGY =     572.6525602546
           NUCLEAR REPULSION ENERGY =     445.9370123699
                                      ------------------
                       TOTAL ENERGY =    -382.0506353326

 ELECTRON-ELECTRON POTENTIAL ENERGY =     572.6525602546
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -1776.4835013626
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     445.9370123699
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -757.8939287380
               TOTAL KINETIC ENERGY =     375.8432934055
                 VIRIAL RATIO (V/T) =       2.0165157714
 MEMORY ASSIGNEMENT
 I10, I20, I21, I30, I31, I40, I41, I60 =
****************************************************************
 LAST = ********

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------
 MEMORY ASSIGNMENT
 I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 =
********************************************************************************
 LAST = ********

     ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.999028   0.998916   0.000911   0.000942  -0.000569
    2             0.999028   0.998916   0.000911   0.000942  -0.000569
    3            -0.000015   0.000027   0.000279   0.000439   0.394640
    4            -0.000015   0.000027   0.000279   0.000439   0.394640
    5             0.000014   0.000048   0.000186   0.000245   0.606507
    6             0.000014   0.000048   0.000186   0.000245   0.606507
    7             0.000002   0.000001   0.000000  -0.000000  -0.000222
    8             0.000002   0.000001   0.000000  -0.000000  -0.000222
    9             0.000002   0.000001  -0.000000  -0.000000  -0.000358
   10             0.000002   0.000001  -0.000000  -0.000000  -0.000358
   11             0.000968   0.001005   1.000113   0.999864   0.000002
   12             0.000968   0.001005   1.000113   0.999864   0.000002
   13             0.000001   0.000001  -0.000625  -0.000624   0.000000
   14             0.000001   0.000001  -0.000625  -0.000624   0.000000
   15             0.000000   0.000000  -0.000869  -0.000869   0.000000
   16             0.000000   0.000000  -0.000869  -0.000869   0.000000
   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   0.000002   0.000002   0.000000
   20             0.000000   0.000000   0.000002   0.000002   0.000000

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000668  -0.000598   0.000725   0.000001   0.000001
    2             0.000668  -0.000598   0.000725   0.000001   0.000001
    3             0.372233   0.628109   0.605512   0.000000   0.000001
    4             0.372233   0.628109   0.605512   0.000000   0.000001
    5             0.627298   0.373118   0.393834   0.000001   0.000001
    6             0.627298   0.373118   0.393834   0.000001   0.000001
    7            -0.000213  -0.000404  -0.000407  -0.000000  -0.000000
    8            -0.000213  -0.000404  -0.000407  -0.000000  -0.000000
    9            -0.000374  -0.000248  -0.000276   0.000000   0.000000
   10            -0.000374  -0.000248  -0.000276   0.000000   0.000000
   11             0.000389   0.000023   0.000611  -0.000870  -0.000870
   12             0.000389   0.000023   0.000611  -0.000870  -0.000870
   13            -0.000001  -0.000000  -0.000001   0.000000   0.000000
   14            -0.000001  -0.000000  -0.000001   0.000000   0.000000
   15             0.000001   0.000000   0.000002   1.002120   1.002120
   16             0.000001   0.000000   0.000002   1.002120   1.002120
   17             0.000000   0.000000   0.000000  -0.000627  -0.000627
   18             0.000000   0.000000   0.000000  -0.000627  -0.000627
   19            -0.000000   0.000000  -0.000000  -0.000627  -0.000627
   20            -0.000000   0.000000  -0.000000  -0.000627  -0.000627

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.315973   0.271957   0.059984   0.096647   0.227818
    2             0.315973   0.271957   0.059984   0.096647   0.227818
    3             0.272678   0.065094   0.059039   0.415436   0.088738
    4             0.272678   0.065094   0.059039   0.415436   0.088738
    5             0.271916   0.072751   0.053521   0.358697   0.143900
    6             0.271916   0.072751   0.053521   0.358697   0.143900
    7             0.017545   0.005635   0.003369   0.062673   0.005939
    8             0.017545   0.005635   0.003369   0.062673   0.005939
    9             0.017762   0.007529   0.001467   0.052594   0.015972
   10             0.017762   0.007529   0.001467   0.052594   0.015972
   11             0.074747   0.326156   0.356217   0.005920   0.151284
   12             0.074747   0.326156   0.356217   0.005920   0.151284
   13             0.006052   0.034403   0.039802   0.000772   0.008214
   14             0.006052   0.034403   0.039802   0.000772   0.008214
   15             0.020403   0.183766   0.350751   0.005121   0.274987
   16             0.020403   0.183766   0.350751   0.005121   0.274987
   17             0.001936   0.018201   0.037258   0.001627   0.034578
   18             0.001936   0.018201   0.037258   0.001627   0.034578
   19             0.000989   0.014508   0.038592   0.000513   0.048570
   20             0.000989   0.014508   0.038592   0.000513   0.048570

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.196369   0.225215   0.086821   0.130393   0.093374
    2             0.196369   0.225215   0.086821   0.130393   0.093374
    3             0.124765   0.281589   0.048567   0.170453   0.144518
    4             0.124765   0.281589   0.048567   0.170453   0.144518
    5             0.157724   0.226753   0.048307   0.232498   0.096960
    6             0.157724   0.226753   0.048307   0.232498   0.096960
    7             0.001903   0.125518   0.009541   0.040341   0.063412
    8             0.001903   0.125518   0.009541   0.040341   0.063412
    9             0.054304   0.030279   0.013088   0.111802   0.029796
   10             0.054304   0.030279   0.013088   0.111802   0.029796
   11             0.173092   0.039437   0.260495   0.084061   0.201998
   12             0.173092   0.039437   0.260495   0.084061   0.201998
   13             0.031020   0.005194   0.118359   0.048862   0.079259
   14             0.031020   0.005194   0.118359   0.048862   0.079259
   15             0.162263   0.043100   0.242094   0.110129   0.177556
   16             0.162263   0.043100   0.242094   0.110129   0.177556
   17             0.052516   0.002052   0.108275   0.034436   0.111585
   18             0.052516   0.002052   0.108275   0.034436   0.111585
   19             0.046043   0.020863   0.064454   0.037025   0.001542
   20             0.046043   0.020863   0.064454   0.037025   0.001542

                     21         22         23         24         25

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.125199   0.115274   0.216648   0.009280   0.036251
    2             0.125199   0.115274   0.216648   0.009280   0.036251
    3             0.126207   0.213559   0.046120   0.030283   0.351436
    4             0.126207   0.213559   0.046120   0.030283   0.351436
    5             0.097437   0.183509   0.204790   0.069633   0.258784
    6             0.097437   0.183509   0.204790   0.069633   0.258784
    7             0.032700   0.153413   0.003886   0.000042   0.178568
    8             0.032700   0.153413   0.003886   0.000042   0.178568
    9             0.010769   0.158187   0.052942   0.037543   0.133042
   10             0.010769   0.158187   0.052942   0.037543   0.133042
   11             0.212365   0.053975   0.107417   0.220283   0.014454
   12             0.212365   0.053975   0.107417   0.220283   0.014454
   13             0.081535   0.002344   0.000446   0.063579   0.000689
   14             0.081535   0.002344   0.000446   0.063579   0.000689
   15             0.191794   0.080453   0.208574   0.363012   0.018506
   16             0.191794   0.080453   0.208574   0.363012   0.018506
   17             0.016951   0.005263   0.137751   0.001351   0.007654
   18             0.016951   0.005263   0.137751   0.001351   0.007654
   19             0.105043   0.034023   0.021426   0.204994   0.000615
   20             0.105043   0.034023   0.021426   0.204994   0.000615

                     26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.163524   0.031819   0.343521   0.170281   0.213618
    2             0.163524   0.031819   0.343521   0.170281   0.213618
    3             0.169465   0.096461   0.269216   0.015789   0.225718
    4             0.169465   0.096461   0.269216   0.015789   0.225718
    5             0.117860   0.063578   0.268048   0.055281   0.151164
    6             0.117860   0.063578   0.268048   0.055281   0.151164
    7             0.000104   0.062673   0.000000   0.005028   0.000871
    8             0.000104   0.062673   0.000000   0.005028   0.000871
    9             0.005902   0.000193   0.000000   0.006651   0.131555
   10             0.005902   0.000193   0.000000   0.006651   0.131555
   11             0.203238   0.148354   0.093056   0.199646   0.164174
   12             0.203238   0.148354   0.093056   0.199646   0.164174
   13             0.056120   0.102855   0.000000   0.159122   0.010069
   14             0.056120   0.102855   0.000000   0.159122   0.010069
   15             0.208912   0.257356   0.026159   0.158328   0.054621
   16             0.208912   0.257356   0.026159   0.158328   0.054621
   17             0.007648   0.185810   0.000000   0.124758   0.006151
   18             0.007648   0.185810   0.000000   0.124758   0.006151
   19             0.067226   0.050901   0.000000   0.105117   0.042058
   20             0.067226   0.050901   0.000000   0.105117   0.042058

                     31         32         33         34         35

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.224497   0.325261   0.000636   0.000076   0.323888
    2             0.224497   0.325261   0.000636   0.000076   0.323888
    3             0.128066   0.046455   0.078153   0.506336   0.101212
    4             0.128066   0.046455   0.078153   0.506336   0.101212
    5             0.209686   0.046847   0.076018   0.493371   0.116669
    6             0.209686   0.046847   0.076018   0.493371   0.116669
    7             0.150252   0.000000   0.000000   0.000000   0.000000
    8             0.150252   0.000000   0.000000   0.000000   0.000000
    9             0.050715   0.000000   0.000000   0.000000   0.000000
   10             0.050715   0.000000   0.000000   0.000000   0.000000
   11             0.079748   0.382010   0.415459   0.000000   0.107398
   12             0.079748   0.382010   0.415459   0.000000   0.107398
   13             0.076014   0.000000   0.000000   0.000000   0.000000
   14             0.076014   0.000000   0.000000   0.000000   0.000000
   15             0.033939   0.199427   0.429734   0.000217   0.350833
   16             0.033939   0.199427   0.429734   0.000217   0.350833
   17             0.029478   0.000000   0.000000   0.000000   0.000000
   18             0.029478   0.000000   0.000000   0.000000   0.000000
   19             0.017605   0.000000   0.000000   0.000000   0.000000
   20             0.017605   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    2.066113
    2  C  1  S   -0.051235   0.842192
    3  C  1  X   -0.000000   0.000000   0.596499
    4  C  1  Y   -0.000000   0.000000   0.000000   0.603806
    5  C  1  Z    0.000000   0.000000   0.000000   0.000000   0.772608
    6  C  2  S   -0.000000   0.000004   0.000010   0.000000   0.000000
    7  C  2  S    0.000004  -0.001123  -0.001642  -0.000049   0.000000
    8  C  2  X    0.000010  -0.001642  -0.002094  -0.000164   0.000000
    9  C  2  Y    0.000000  -0.000049  -0.000164  -0.000367   0.000000
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000  -0.002623
   11  C  3  S    0.000000  -0.002312  -0.002783  -0.003911   0.000000
   12  C  3  S   -0.002321   0.032182   0.045736   0.064903   0.000000
   13  C  3  X   -0.002792   0.044913   0.003641   0.064649   0.000000
   14  C  3  Y   -0.003834   0.064550   0.062498   0.027341   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.096506
   16  C  4  S   -0.000000   0.000023   0.000043   0.000036   0.000000
   17  C  4  S    0.000022  -0.001938  -0.003900  -0.002666   0.000000
   18  C  4  X    0.000058  -0.004498  -0.003348  -0.003926   0.000000
   19  C  4  Y    0.000032  -0.003065  -0.001140  -0.001494   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -0.001311
   21  C  5  S   -0.000000   0.000022   0.000068   0.000012   0.000000
   22  C  5  S    0.000022  -0.001871  -0.005856  -0.000796   0.000000
   23  C  5  X    0.000079  -0.006417  -0.007908  -0.002097   0.000000
   24  C  5  Y    0.000008  -0.000953  -0.000312   0.000179   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -0.001359
   26  C  6  S    0.000000  -0.002321  -0.000828  -0.005814   0.000000
   27  C  6  S   -0.002342   0.032399   0.013193   0.095881   0.000000
   28  C  6  X   -0.000904   0.014294  -0.004576   0.030175   0.000000
   29  C  6  Y   -0.005751   0.095271   0.028209   0.104487   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.096771
   31  H  7  S    0.000136  -0.009339  -0.001039  -0.014916   0.000000
   32  H  8  S   -0.000001   0.000417   0.000239   0.000676   0.000000
   33  H  9  S   -0.000001   0.000414   0.000557   0.000360   0.000000
   34  H 10  S    0.000134  -0.009138  -0.000089  -0.015700   0.000000
   35  C 11  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   36  C 11  S    0.000000  -0.000001  -0.000000  -0.000000   0.000000
   37  C 11  X   -0.000000   0.000005   0.000009   0.000001   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  -0.001757  -0.005026  -0.000190   0.000000
   41  C 12  S   -0.001763   0.031848   0.099295   0.003425   0.000000
   42  C 12  X   -0.004984   0.098309   0.134506   0.007883   0.000000
   43  C 12  Y   -0.000263   0.006274   0.011564  -0.001455   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.034149
   45  H 13  S    0.000000  -0.000000  -0.000001   0.000000   0.000000
   46  H 14  S    0.000140  -0.010400  -0.010478  -0.005149   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   0.000018   0.000060   0.000004   0.000000
   53  C 16  S    0.000015  -0.001726  -0.004830  -0.000503   0.000000
   54  C 16  X    0.000061  -0.006172  -0.008638  -0.000157   0.000000
   55  C 16  Y    0.000001   0.000058  -0.000746   0.000133   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.001361
   57  H 17  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   58  H 18  S    0.000011  -0.001504  -0.002113   0.000052   0.000000
   59  H 19  S   -0.000000   0.000000   0.000000  -0.000000   0.000000
   60  H 20  S   -0.000001   0.000432   0.000890  -0.000006   0.000000

                      6          7          8          9         10

    6  C  2  S    2.066113
    7  C  2  S   -0.051235   0.842192
    8  C  2  X   -0.000000  -0.000000   0.596499
    9  C  2  Y   -0.000000   0.000000   0.000000   0.603806
   10  C  2  Z    0.000000   0.000000   0.000000   0.000000   0.772608
   11  C  3  S   -0.000000   0.000023   0.000043   0.000036   0.000000
   12  C  3  S    0.000022  -0.001938  -0.003900  -0.002666   0.000000
   13  C  3  X    0.000058  -0.004498  -0.003348  -0.003926   0.000000
   14  C  3  Y    0.000032  -0.003065  -0.001140  -0.001494   0.000000
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000  -0.001311
   16  C  4  S    0.000000  -0.002312  -0.002783  -0.003911   0.000000
   17  C  4  S   -0.002321   0.032182   0.045736   0.064903   0.000000
   18  C  4  X   -0.002792   0.044913   0.003641   0.064649   0.000000
   19  C  4  Y   -0.003834   0.064550   0.062498   0.027341   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.096506
   21  C  5  S    0.000000  -0.002321  -0.000828  -0.005814   0.000000
   22  C  5  S   -0.002342   0.032399   0.013193   0.095881   0.000000
   23  C  5  X   -0.000904   0.014294  -0.004576   0.030175   0.000000
   24  C  5  Y   -0.005751   0.095271   0.028209   0.104487   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.096771
   26  C  6  S   -0.000000   0.000022   0.000068   0.000012   0.000000
   27  C  6  S    0.000022  -0.001871  -0.005856  -0.000796   0.000000
   28  C  6  X    0.000079  -0.006417  -0.007908  -0.002097   0.000000
   29  C  6  Y    0.000008  -0.000953  -0.000312   0.000179   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.001359
   31  H  7  S   -0.000001   0.000417   0.000239   0.000676   0.000000
   32  H  8  S    0.000136  -0.009339  -0.001039  -0.014916   0.000000
   33  H  9  S    0.000134  -0.009138  -0.000089  -0.015700   0.000000
   34  H 10  S   -0.000001   0.000414   0.000557   0.000360   0.000000
   35  C 11  S    0.000000  -0.001757  -0.005026  -0.000190   0.000000
   36  C 11  S   -0.001763   0.031848   0.099295   0.003425   0.000000
   37  C 11  X   -0.004984   0.098309   0.134506   0.007883   0.000000
   38  C 11  Y   -0.000263   0.006274   0.011564  -0.001455   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.034149
   40  C 12  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   41  C 12  S    0.000000  -0.000001  -0.000000  -0.000000   0.000000
   42  C 12  X   -0.000000   0.000005   0.000009   0.000001   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    0.000140  -0.010400  -0.010478  -0.005149   0.000000
   46  H 14  S    0.000000  -0.000000  -0.000001   0.000000   0.000000
   47  C 15  S   -0.000000   0.000018   0.000060   0.000004   0.000000
   48  C 15  S    0.000015  -0.001726  -0.004830  -0.000503   0.000000
   49  C 15  X    0.000061  -0.006172  -0.008638  -0.000157   0.000000
   50  C 15  Y    0.000001   0.000058  -0.000746   0.000133   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.001361
   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  -0.002113   0.000052   0.000000
   58  H 18  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   59  H 19  S   -0.000001   0.000432   0.000890  -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    2.066907
   12  C  3  S   -0.051049   0.832140
   13  C  3  X   -0.000000   0.000000   0.602847
   14  C  3  Y   -0.000000  -0.000000  -0.000000   0.615655
   15  C  3  Z    0.000000   0.000000   0.000000   0.000000   0.798889
   16  C  4  S   -0.000000   0.000006   0.000001   0.000011   0.000000
   17  C  4  S    0.000006  -0.001250  -0.000201  -0.001639   0.000000
   18  C  4  X    0.000001  -0.000201  -0.000045  -0.000702   0.000000
   19  C  4  Y    0.000011  -0.001639  -0.000702  -0.001469   0.000000
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000  -0.003055
   21  C  5  S    0.000000  -0.002484  -0.006959  -0.000219   0.000000
   22  C  5  S   -0.002487   0.032303   0.110284   0.004017   0.000000
   23  C  5  X   -0.006964   0.110866   0.140881   0.006759   0.000000
   24  C  5  Y   -0.000164   0.002058   0.006836   0.001560   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.112532
   26  C  6  S   -0.000000   0.000030   0.000005   0.000089   0.000000
   27  C  6  S    0.000030  -0.002922  -0.000289  -0.007590   0.000000
   28  C  6  X    0.000001  -0.000162   0.000248   0.000279   0.000000
   29  C  6  Y    0.000095  -0.007937  -0.000955  -0.010202   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.001215
   31  H  7  S   -0.006951   0.139942   0.030231   0.224698   0.000000
   32  H  8  S   -0.000000   0.000014   0.000006   0.000017   0.000000
   33  H  9  S    0.000148  -0.009832  -0.014029  -0.001336   0.000000
   34  H 10  S   -0.000002   0.000423   0.000190   0.000735   0.000000
   35  C 11  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   36  C 11  S   -0.000000   0.000056   0.000154   0.000020   0.000000
   37  C 11  X   -0.000000   0.000132   0.000281   0.000034   0.000000
   38  C 11  Y   -0.000000   0.000033   0.000060   0.000001   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000023
   40  C 12  S   -0.000000   0.000027   0.000068   0.000004   0.000000
   41  C 12  S    0.000029  -0.003769  -0.007139  -0.000345   0.000000
   42  C 12  X    0.000063  -0.005944  -0.007520  -0.001890   0.000000
   43  C 12  Y    0.000009  -0.001035  -0.000452  -0.000111   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000833
   45  H 13  S    0.000000  -0.000005  -0.000009  -0.000002   0.000000
   46  H 14  S    0.000018  -0.001922  -0.002136   0.000106   0.000000
   47  C 15  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   48  C 15  S   -0.000000   0.000002   0.000005   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   0.000074   0.000136   0.000038   0.000000
   54  C 16  X   -0.000000   0.000144   0.000172   0.000081   0.000000
   55  C 16  Y   -0.000000   0.000053   0.000088   0.000014   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000118
   57  H 17  S    0.000000  -0.000001  -0.000010  -0.000000   0.000000
   58  H 18  S   -0.000000  -0.000002   0.000004   0.000010   0.000000
   59  H 19  S   -0.000000   0.000000   0.000000  -0.000000   0.000000
   60  H 20  S    0.000000  -0.000004  -0.000008  -0.000003   0.000000

                     16         17         18         19         20

   16  C  4  S    2.066907
   17  C  4  S   -0.051049   0.832140
   18  C  4  X    0.000000  -0.000000   0.602847
   19  C  4  Y   -0.000000   0.000000  -0.000000   0.615655
   20  C  4  Z    0.000000   0.000000   0.000000   0.000000   0.798889
   21  C  5  S   -0.000000   0.000030   0.000005   0.000089   0.000000
   22  C  5  S    0.000030  -0.002922  -0.000289  -0.007590   0.000000
   23  C  5  X    0.000001  -0.000162   0.000248   0.000279   0.000000
   24  C  5  Y    0.000095  -0.007937  -0.000955  -0.010202   0.000000
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000  -0.001215
   26  C  6  S    0.000000  -0.002484  -0.006959  -0.000219   0.000000
   27  C  6  S   -0.002487   0.032303   0.110284   0.004017   0.000000
   28  C  6  X   -0.006964   0.110866   0.140881   0.006759   0.000000
   29  C  6  Y   -0.000164   0.002058   0.006836   0.001560   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.112532
   31  H  7  S   -0.000000   0.000014   0.000006   0.000017   0.000000
   32  H  8  S   -0.006951   0.139942   0.030231   0.224698   0.000000
   33  H  9  S   -0.000002   0.000423   0.000190   0.000735   0.000000
   34  H 10  S    0.000148  -0.009832  -0.014029  -0.001336   0.000000
   35  C 11  S   -0.000000   0.000027   0.000068   0.000004   0.000000
   36  C 11  S    0.000029  -0.003769  -0.007139  -0.000345   0.000000
   37  C 11  X    0.000063  -0.005944  -0.007520  -0.001890   0.000000
   38  C 11  Y    0.000009  -0.001035  -0.000452  -0.000111   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000833
   40  C 12  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   41  C 12  S   -0.000000   0.000056   0.000154   0.000020   0.000000
   42  C 12  X   -0.000000   0.000132   0.000281   0.000034   0.000000
   43  C 12  Y   -0.000000   0.000033   0.000060   0.000001   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000023
   45  H 13  S    0.000018  -0.001922  -0.002136   0.000106   0.000000
   46  H 14  S    0.000000  -0.000005  -0.000009  -0.000002   0.000000
   47  C 15  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   48  C 15  S   -0.000000   0.000074   0.000136   0.000038   0.000000
   49  C 15  X   -0.000000   0.000144   0.000172   0.000081   0.000000
   50  C 15  Y   -0.000000   0.000053   0.000088   0.000014   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000118
   52  C 16  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   53  C 16  S   -0.000000   0.000002   0.000005   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  -0.000002   0.000004   0.000010   0.000000
   58  H 18  S    0.000000  -0.000001  -0.000010  -0.000000   0.000000
   59  H 19  S    0.000000  -0.000004  -0.000008  -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    2.066606
   22  C  5  S   -0.050700   0.826481
   23  C  5  X    0.000000  -0.000000   0.607424
   24  C  5  Y    0.000000  -0.000000   0.000000   0.612616
   25  C  5  Z    0.000000   0.000000   0.000000   0.000000   0.799085
   26  C  6  S   -0.000000   0.000005   0.000005   0.000007   0.000000
   27  C  6  S    0.000005  -0.001189  -0.000673  -0.001081   0.000000
   28  C  6  X    0.000005  -0.000673   0.000243  -0.001480   0.000000
   29  C  6  Y    0.000007  -0.001081  -0.001480  -0.000087   0.000000
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000  -0.003064
   31  H  7  S    0.000149  -0.009946  -0.009995  -0.005383   0.000000
   32  H  8  S   -0.000002   0.000416  -0.000002   0.000919   0.000000
   33  H  9  S   -0.006987   0.139849   0.101183   0.153955   0.000000
   34  H 10  S   -0.000000   0.000013   0.000013   0.000007   0.000000
   35  C 11  S   -0.000000   0.000018   0.000036   0.000022   0.000000
   36  C 11  S    0.000018  -0.002280  -0.003868  -0.001962   0.000000
   37  C 11  X    0.000036  -0.003457  -0.003020  -0.003589   0.000000
   38  C 11  Y    0.000024  -0.002590  -0.001493  -0.001160   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000841
   40  C 12  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   41  C 12  S   -0.000000   0.000074   0.000218  -0.000004   0.000000
   42  C 12  X   -0.000000   0.000170   0.000394  -0.000009   0.000000
   43  C 12  Y   -0.000000   0.000002  -0.000003   0.000002   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000020
   45  H 13  S   -0.000001   0.000341   0.000206   0.000533   0.000000
   46  H 14  S   -0.000000   0.000008   0.000015  -0.000002   0.000000
   47  C 15  S   -0.000000   0.000001   0.000003   0.000000   0.000000
   48  C 15  S    0.000001  -0.000454  -0.000767  -0.000020   0.000000
   49  C 15  X    0.000003  -0.000658  -0.000720  -0.000079   0.000000
   50  C 15  Y    0.000000  -0.000081  -0.000216  -0.000106   0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000  -0.000936
   52  C 16  S   -0.000000   0.000000   0.000000  -0.000000   0.000000
   53  C 16  S    0.000000  -0.000000  -0.000001   0.000000   0.000000
   54  C 16  X    0.000000  -0.000001  -0.000003   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  -0.000284  -0.000174  -0.000152   0.000000
   58  H 18  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   59  H 19  S   -0.000000   0.000009   0.000018  -0.000008   0.000000
   60  H 20  S   -0.000000   0.000000   0.000000  -0.000000   0.000000

                     26         27         28         29         30

   26  C  6  S    2.066606
   27  C  6  S   -0.050700   0.826481
   28  C  6  X   -0.000000   0.000000   0.607424
   29  C  6  Y    0.000000   0.000000   0.000000   0.612616
   30  C  6  Z    0.000000   0.000000   0.000000   0.000000   0.799085
   31  H  7  S   -0.000002   0.000416  -0.000002   0.000919   0.000000
   32  H  8  S    0.000149  -0.009946  -0.009995  -0.005383   0.000000
   33  H  9  S   -0.000000   0.000013   0.000013   0.000007   0.000000
   34  H 10  S   -0.006987   0.139849   0.101183   0.153955   0.000000
   35  C 11  S    0.000000  -0.000000  -0.000000   0.000000   0.000000
   36  C 11  S   -0.000000   0.000074   0.000218  -0.000004   0.000000
   37  C 11  X   -0.000000   0.000170   0.000394  -0.000009   0.000000
   38  C 11  Y   -0.000000   0.000002  -0.000003   0.000002   0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000  -0.000020
   40  C 12  S   -0.000000   0.000018   0.000036   0.000022   0.000000
   41  C 12  S    0.000018  -0.002280  -0.003868  -0.001962   0.000000
   42  C 12  X    0.000036  -0.003457  -0.003020  -0.003589   0.000000
   43  C 12  Y    0.000024  -0.002590  -0.001493  -0.001160   0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000  -0.000841
   45  H 13  S   -0.000000   0.000008   0.000015  -0.000002   0.000000
   46  H 14  S   -0.000001   0.000341   0.000206   0.000533   0.000000
   47  C 15  S   -0.000000   0.000000   0.000000  -0.000000   0.000000
   48  C 15  S    0.000000  -0.000000  -0.000001   0.000000   0.000000
   49  C 15  X    0.000000  -0.000001  -0.000003   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  -0.000454  -0.000767  -0.000020   0.000000
   54  C 16  X    0.000003  -0.000658  -0.000720  -0.000079   0.000000
   55  C 16  Y    0.000000  -0.000081  -0.000216  -0.000106   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000  -0.000936
   57  H 17  S    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   58  H 18  S    0.000003  -0.000284  -0.000174  -0.000152   0.000000
   59  H 19  S   -0.000000   0.000000   0.000000  -0.000000   0.000000
   60  H 20  S   -0.000000   0.000009   0.000018  -0.000008   0.000000

                     31         32         33         34         35

   31  H  7  S    0.588528
   32  H  8  S    0.000002   0.588528
   33  H  9  S   -0.003766  -0.000034   0.586943
   34  H 10  S   -0.000034  -0.003766   0.000002   0.586943
   35  C 11  S    0.000000   0.000017   0.000010   0.000000   2.067144
   36  C 11  S   -0.000004  -0.001860  -0.001243  -0.000005  -0.051121
   37  C 11  X   -0.000008  -0.001803  -0.000962  -0.000011   0.000000
   38  C 11  Y   -0.000002  -0.000236  -0.000904   0.000001  -0.000000
   39  C 11  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   40  C 12  S    0.000017   0.000000   0.000000   0.000010   0.000000
   41  C 12  S   -0.001860  -0.000004  -0.000005  -0.001243  -0.000000
   42  C 12  X   -0.001803  -0.000008  -0.000011  -0.000962  -0.000000
   43  C 12  Y   -0.000236  -0.000002   0.000001  -0.000904  -0.000000
   44  C 12  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   45  H 13  S    0.000000   0.001019   0.000019  -0.000002  -0.006757
   46  H 14  S    0.001019   0.000000  -0.000002   0.000019   0.000000
   47  C 15  S    0.000000  -0.000000   0.000004  -0.000000   0.000000
   48  C 15  S   -0.000000   0.000009  -0.000411   0.000000  -0.003175
   49  C 15  X   -0.000000   0.000018   0.000336   0.000000  -0.004966
   50  C 15  Y    0.000000   0.000002  -0.000574   0.000000  -0.003773
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S   -0.000000   0.000000  -0.000000   0.000004   0.000000
   53  C 16  S    0.000009  -0.000000   0.000000  -0.000411  -0.000000
   54  C 16  X    0.000018  -0.000000   0.000000   0.000336   0.000000
   55  C 16  Y    0.000002   0.000000   0.000000  -0.000574  -0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   57  H 17  S    0.000002   0.000001   0.000588   0.000000   0.000137
   58  H 18  S    0.000001   0.000002   0.000000   0.000588   0.000000
   59  H 19  S   -0.000000  -0.000002  -0.000017  -0.000000   0.000167
   60  H 20  S   -0.000002  -0.000000  -0.000000  -0.000017  -0.000000

                     36         37         38         39         40

   36  C 11  S    0.832138
   37  C 11  X    0.000000   0.590866
   38  C 11  Y    0.000000   0.000000   0.624183
   39  C 11  Z    0.000000   0.000000   0.000000   0.786485
   40  C 12  S   -0.000000  -0.000000  -0.000000   0.000000   2.067144
   41  C 12  S    0.000000   0.000000   0.000000   0.000000  -0.051121
   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    0.134816   0.013413   0.244624   0.000000   0.000000
   46  H 14  S   -0.000000  -0.000000   0.000000   0.000000  -0.006757
   47  C 15  S   -0.003173  -0.004625  -0.004126   0.000000   0.000000
   48  C 15  S    0.036213   0.060461   0.059142   0.000000  -0.000000
   49  C 15  X    0.069758   0.016980   0.068759   0.000000   0.000000
   50  C 15  Y    0.050969   0.065429   0.003161   0.000000  -0.000000
   51  C 15  Z    0.000000   0.000000   0.000000   0.179006   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  -0.003175
   54  C 16  X   -0.000000  -0.000000  -0.000000   0.000000  -0.004966
   55  C 16  Y    0.000000   0.000000  -0.000000   0.000000  -0.003773
   56  C 16  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   57  H 17  S   -0.007780  -0.001874  -0.014433   0.000000   0.000000
   58  H 18  S   -0.000000   0.000000  -0.000000   0.000000   0.000137
   59  H 19  S   -0.009723  -0.013614  -0.000816   0.000000  -0.000000
   60  H 20  S    0.000000  -0.000000  -0.000000   0.000000   0.000167

                     41         42         43         44         45

   41  C 12  S    0.832138
   42  C 12  X    0.000000   0.590866
   43  C 12  Y   -0.000000   0.000000   0.624183
   44  C 12  Z    0.000000   0.000000   0.000000   0.786485
   45  H 13  S   -0.000000  -0.000000   0.000000   0.000000   0.595914
   46  H 14  S    0.134816   0.013413   0.244624   0.000000   0.000000
   47  C 15  S   -0.000000  -0.000000   0.000000   0.000000   0.000182
   48  C 15  S    0.000000   0.000000  -0.000000   0.000000  -0.011026
   49  C 15  X   -0.000000  -0.000000  -0.000000   0.000000  -0.001778
   50  C 15  Y    0.000000   0.000000  -0.000000   0.000000  -0.015181
   51  C 15  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   52  C 16  S   -0.003173  -0.004625  -0.004126   0.000000  -0.000000
   53  C 16  S    0.036213   0.060461   0.059142   0.000000   0.000000
   54  C 16  X    0.069758   0.016980   0.068759   0.000000   0.000000
   55  C 16  Y    0.050969   0.065429   0.003161   0.000000   0.000000
   56  C 16  Z    0.000000   0.000000   0.000000   0.179006   0.000000
   57  H 17  S   -0.000000   0.000000  -0.000000   0.000000   0.002055
   58  H 18  S   -0.007780  -0.001874  -0.014433   0.000000  -0.000000
   59  H 19  S    0.000000  -0.000000  -0.000000   0.000000  -0.005100
   60  H 20  S   -0.009723  -0.013614  -0.000816   0.000000  -0.000000

                     46         47         48         49         50

   46  H 14  S    0.595914
   47  C 15  S   -0.000000   2.067113
   48  C 15  S    0.000000  -0.050594   0.819310
   49  C 15  X    0.000000  -0.000000  -0.000000   0.614678
   50  C 15  Y    0.000000   0.000000  -0.000000   0.000000   0.620186
   51  C 15  Z    0.000000   0.000000   0.000000   0.000000   0.000000
   52  C 16  S    0.000182  -0.000000   0.000000   0.000000  -0.000000
   53  C 16  S   -0.011026   0.000000  -0.000000  -0.000000   0.000000
   54  C 16  X   -0.001778   0.000000  -0.000000  -0.000000   0.000000
   55  C 16  Y   -0.015181  -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  -0.006918   0.136250   0.008075   0.248509
   58  H 18  S    0.002055   0.000000  -0.000000   0.000000   0.000000
   59  H 19  S   -0.000000  -0.006981   0.139818   0.231973   0.023436
   60  H 20  S   -0.005100  -0.000000   0.000000   0.000000  -0.000000

                     51         52         53         54         55

   51  C 15  Z    0.829778
   52  C 16  S    0.000000   2.067113
   53  C 16  S    0.000000  -0.050594   0.819310
   54  C 16  X    0.000000  -0.000000  -0.000000   0.614678
   55  C 16  Y    0.000000  -0.000000   0.000000  -0.000000   0.620186
   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  -0.006918   0.136250   0.008075   0.248509
   59  H 19  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
   60  H 20  S    0.000000  -0.006981   0.139818   0.231973   0.023436

                     56         57         58         59         60

   56  C 16  Z    0.829778
   57  H 17  S    0.000000   0.587244
   58  H 18  S    0.000000  -0.000000   0.587244
   59  H 19  S    0.000000  -0.023666   0.000000   0.584063
   60  H 20  S    0.000000   0.000000  -0.023666  -0.000000   0.584063

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C  1  S      1.99065     1.98480
              2  C  1  S      1.14616     1.04751
              3  C  1  X      0.92951     0.97549
              4  C  1  Y      0.94464     0.99596
              5  C  1  Z      0.99338     0.99247
              6  C  2  S      1.99065     1.98480
              7  C  2  S      1.14616     1.04751
              8  C  2  X      0.92951     0.97549
              9  C  2  Y      0.94464     0.99596
             10  C  2  Z      0.99338     0.99247
             11  C  3  S      1.99080     1.98530
             12  C  3  S      1.16016     1.04650
             13  C  3  X      0.95074     1.00346
             14  C  3  Y      0.97351     1.00689
             15  C  3  Z      1.00137     1.00169
             16  C  4  S      1.99080     1.98530
             17  C  4  S      1.16016     1.04650
             18  C  4  X      0.95074     1.00346
             19  C  4  Y      0.97351     1.00689
             20  C  4  Z      1.00137     1.00169
             21  C  5  S      1.99077     1.98525
             22  C  5  S      1.15797     1.04421
             23  C  5  X      0.96190     1.00752
             24  C  5  Y      0.96537     1.00576
             25  C  5  Z      1.00095     1.00136
             26  C  6  S      1.99077     1.98525
             27  C  6  S      1.15797     1.04421
             28  C  6  X      0.96190     1.00752
             29  C  6  Y      0.96537     1.00576
             30  C  6  Z      1.00095     1.00136
             31  H  7  S      0.92217     0.95790
             32  H  8  S      0.92217     0.95790
             33  H  9  S      0.92084     0.95636
             34  H 10  S      0.92084     0.95636
             35  C 11  S      1.99088     1.98539
             36  C 11  S      1.16299     1.04816
             37  C 11  X      0.93566     0.98650
             38  C 11  Y      0.98876     1.02154
             39  C 11  Z      0.99792     0.99730
             40  C 12  S      1.99088     1.98539
             41  C 12  S      1.16299     1.04816
             42  C 12  X      0.93566     0.98650
             43  C 12  Y      0.98876     1.02154
             44  C 12  Z      0.99792     0.99730
             45  H 13  S      0.92346     0.95907
             46  H 14  S      0.92346     0.95907
             47  C 15  S      1.99097     1.98568
             48  C 15  S      1.17796     1.04745
             49  C 15  X      0.98787     1.02542
             50  C 15  Y      0.99136     1.02578
             51  C 15  Z      1.00637     1.00718
             52  C 16  S      1.99097     1.98568
             53  C 16  S      1.17796     1.04745
             54  C 16  X      0.98787     1.02542
             55  C 16  Y      0.99136     1.02578
             56  C 16  Z      1.00637     1.00718
             57  H 17  S      0.92403     0.95707
             58  H 18  S      0.92403     0.95707
             59  H 19  S      0.92086     0.95507
             60  H 20  S      0.92086     0.95507

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

             1           2           3           4           5

    1    4.7787493
    2   -0.0098864   4.7787493
    3    0.4889648  -0.0270723   4.8143390
    4   -0.0270723   0.4889648  -0.0108679   4.8143390
    5   -0.0271786   0.4881441   0.5088190  -0.0304962   4.8108121
    6    0.4881441  -0.0271786  -0.0304962   0.5088190  -0.0105272
    7   -0.0251579   0.0013313   0.3879203   0.0000372  -0.0251751
    8    0.0013313  -0.0251579   0.0000372   0.3879203   0.0013319
    9    0.0013298  -0.0247940  -0.0250499   0.0013459   0.3879991
   10   -0.0247940   0.0013298   0.0013459  -0.0250499   0.0000328
   11    0.0000161   0.4118140   0.0007473  -0.0288368  -0.0241071
   12    0.4118140   0.0000161  -0.0288368   0.0007473   0.0008236
   13   -0.0000007  -0.0258867  -0.0000168  -0.0039338   0.0010790
   14   -0.0258867  -0.0000007  -0.0039338  -0.0000168   0.0000218
   15    0.0000001  -0.0237839   0.0000151   0.0006811  -0.0040280
   16   -0.0237839   0.0000001   0.0006811   0.0000151  -0.0000068
   17   -0.0000003  -0.0035549  -0.0000120   0.0000126  -0.0006070
   18   -0.0035549  -0.0000003   0.0000126  -0.0000120  -0.0000004
   19    0.0000000   0.0013152   0.0000001  -0.0000156   0.0000186
   20    0.0013152   0.0000000  -0.0000156   0.0000001   0.0000001

             6           7           8           9          10

    6    4.8108121
    7    0.0013319   0.5885279
    8   -0.0251751   0.0000019   0.5885279
    9    0.0000328  -0.0037656  -0.0000339   0.5869434
   10    0.3879991  -0.0000339  -0.0037656   0.0000019   0.5869434
   11    0.0008236  -0.0000142  -0.0038827  -0.0031001  -0.0000152
   12   -0.0241071  -0.0038827  -0.0000142  -0.0000152  -0.0031001
   13    0.0000218   0.0000004   0.0010188   0.0000194  -0.0000016
   14    0.0010790   0.0010188   0.0000004  -0.0000016   0.0000194
   15   -0.0000068   0.0000001   0.0000293  -0.0006459   0.0000001
   16   -0.0040280   0.0000293   0.0000001   0.0000001  -0.0006459
   17   -0.0000004   0.0000023   0.0000008   0.0005878   0.0000000
   18   -0.0006070   0.0000008   0.0000023   0.0000000   0.0005878
   19    0.0000001  -0.0000000  -0.0000022  -0.0000172  -0.0000000
   20    0.0000186  -0.0000022  -0.0000000  -0.0000000  -0.0000172

            11          12          13          14          15

   11    4.7985738
   12    0.0000001   4.7985738
   13    0.3860964  -0.0000000   0.5959140
   14   -0.0000000   0.3860964   0.0000000   0.5959140
   15    0.5860391  -0.0000000  -0.0278031   0.0000000   4.8498772
   16   -0.0000000   0.5860391   0.0000000  -0.0278031  -0.0000000
   17   -0.0239502   0.0000000   0.0020553  -0.0000000   0.3859174
   18    0.0000000  -0.0239502  -0.0000000   0.0020553   0.0000000
   19   -0.0239861  -0.0000000  -0.0051003  -0.0000000   0.3882467
   20   -0.0000000  -0.0239861  -0.0000000  -0.0051003   0.0000000

            16          17          18          19          20

   16    4.8498772
   17    0.0000000   0.5872443
   18    0.3859174  -0.0000000   0.5872443
   19    0.0000000  -0.0236655   0.0000000   0.5840635
   20    0.3882467   0.0000000  -0.0236655  -0.0000000   0.5840635

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.                    LOW.POP.

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.004349                     5.996228
    1 C             6.004349   -0.004349         5.996228    0.003772
    2 C             6.004349                     5.996228
    2 C             6.004349   -0.004349         5.996228    0.003772
    3 C             6.076581                     6.043828
    3 C             6.076581   -0.076581         6.043828   -0.043828
    4 C             6.076581                     6.043828
    4 C             6.076581   -0.076581         6.043828   -0.043828
    5 C             6.076956                     6.044093
    5 C             6.076956   -0.076956         6.044093   -0.044093
    6 C             6.076956                     6.044093
    6 C             6.076956   -0.076956         6.044093   -0.044093
    7 H             0.922171                     0.957898
    7 H             0.922171    0.077829         0.957898    0.042102
    8 H             0.922171                     0.957898
    8 H             0.922171    0.077829         0.957898    0.042102
    9 H             0.920837                     0.956362
    9 H             0.920837    0.079163         0.956362    0.043638
   10 H             0.920837                     0.956362
   10 H             0.920837    0.079163         0.956362    0.043638
   11 C             6.076218                     6.038886
   11 C             6.076218   -0.076218         6.038886   -0.038886
   12 C             6.076218                     6.038886
   12 C             6.076218   -0.076218         6.038886   -0.038886
   13 H             0.923462                     0.959068
   13 H             0.923462    0.076538         0.959068    0.040932
   14 H             0.923462                     0.959068
   14 H             0.923462    0.076538         0.959068    0.040932
   15 C             6.154539                     6.091501
   15 C             6.154539   -0.154539         6.091501   -0.091501
   16 C             6.154539                     6.091501
   16 C             6.154539   -0.154539         6.091501   -0.091501
   17 H             0.924030                     0.957067
   17 H             0.924030    0.075970         0.957067    0.042933
   18 H             0.924030                     0.957067
   18 H             0.924030    0.075970         0.957067    0.042933
   19 H             0.920857                     0.955068
   19 H             0.920857    0.079143         0.955068    0.044932
   20 H             0.920857                     0.955068
   20 H             0.920857    0.079143         0.955068    0.044932

          -------------------------------
          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  2.868  0.099        1   3  1.422  1.363        1   6  1.422  1.365
    1  12  1.498  1.066        2   4  1.422  1.363        2   5  1.422  1.365
    2  11  1.498  1.066        3   4  2.809  0.099        3   5  1.402  1.465
    3   7  1.099  0.961        4   6  1.402  1.465        4   8  1.099  0.961
    5   6  2.815  0.102        5   9  1.097  0.959        6  10  1.097  0.959
   11  13  1.101  0.959       11  15  1.344  1.901       12  14  1.101  0.959
   12  16  1.344  1.901       15  17  1.096  0.966       15  19  1.097  0.969
   16  18  1.096  0.966       16  20  1.097  0.969

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.973       3.973      -0.000
    2 C                 3.973       3.973      -0.000
    3 C                 3.969       3.969       0.000
    4 C                 3.969       3.969       0.000
    5 C                 3.970       3.970       0.000
    6 C                 3.970       3.970       0.000
    7 H                 0.994       0.994       0.000
    8 H                 0.994       0.994       0.000
    9 H                 0.994       0.994       0.000
   10 H                 0.994       0.994       0.000
   11 C                 3.968       3.968       0.000
   12 C                 3.968       3.968       0.000
   13 H                 0.994       0.994      -0.000
   14 H                 0.994       0.994       0.000
   15 C                 3.965       3.965       0.000
   16 C                 3.965       3.965       0.000
   17 H                 0.994       0.994      -0.000
   18 H                 0.994       0.994      -0.000
   19 H                 0.994       0.994       0.000
   20 H                 0.994       0.994       0.000

          ---------------------
          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     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=        8.0 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        9.4 SECONDS, CPU UTILIZATION IS  84.80%

 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE   7

               708617  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 12:26:13 2017
 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 7.908 + 0.92 = 7.1000
 1: 7.904 + 0.100 = 8.04
 2: 7.440 + 0.60 = 7.500
 3: 7.660 + 0.56 = 7.716
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-r--r-- 1 sagar sagar    1452 Aug 14 12:26 /scr/sagar/dvb_sp.F05
-rw-rw-r-- 1 sagar sagar 1620144 Aug 14 12:26 /scr/sagar/dvb_sp.F08
-rw-rw-r-- 1 sagar sagar  720064 Aug 14 12:26 /scr/sagar/dvb_sp.F08.001
-rw-rw-r-- 1 sagar sagar 1440128 Aug 14 12:26 /scr/sagar/dvb_sp.F08.002
-rw-rw-r-- 1 sagar sagar  720064 Aug 14 12:26 /scr/sagar/dvb_sp.F08.003
-rw-rw-r-- 1 sagar sagar 1537840 Aug 14 12:26 /scr/sagar/dvb_sp.F10
Mon Aug 14 12:26:16 IST 2017
0.088u 0.008s 0:12.71 0.6%	0+0k 360+16io 4pf+0w