Running on host cadenza

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

          ******************************************************
          *  PARTIALLY BASED ON  US GAMESS VERSION 6 JUN 1999, *
          *   US GAMESS VERSIONS  6 SEP 2001 AND 12 DEC 2003   *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          ******************************************************


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

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


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

 EXECUTION OF FIREFLY BEGUN 20:34:51  9-MAY-2014    

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=RHF CITYP=TDDFT                                                 
 INPUT CARD>         DFTTYP=B3LYP $END                                                      
 INPUT CARD> $BASIS  GBASIS=STO NGAUSS=3 $END                                               
 INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
 INPUT CARD> $TDDFT NSTATE=5 $END                                                           
 INPUT CARD> $DATA                                                                          
 INPUT CARD>divinylbenzene                                                                  
 INPUT CARD>cnh  2                                                                          
 INPUT CARD>                                                                                
 INPUT CARD> C           6.0  -1.3939882447   0.2213755683   0.0000000000                   
 INPUT CARD> C           6.0  -0.4919705715   1.2868407086   0.0000000000                   
 INPUT CARD> C           6.0   0.8733456137   1.0731470812   0.0000000000                   
 INPUT CARD> H           1.0  -0.8715846529   2.3007508400   0.0000000000                   
 INPUT CARD> H           1.0   1.5389282156   1.9253173698   0.0000000000                   
 INPUT CARD> C           6.0   2.8621079750  -0.5097799325   0.0000000000                   
 INPUT CARD> H           1.0   3.1070578958  -1.5662206184   0.0000000000                   
 INPUT CARD> C           6.0   3.8375160019   0.3700444858   0.0000000000                   
 INPUT CARD> H           1.0   3.6688910549   1.4371664215   0.0000000000                   
 INPUT CARD> H           1.0   4.8733853301   0.0604752833   0.0000000000                   
 INPUT CARD> $END                                                                           
   20000000 WORDS OF MEMORY AVAILABLE

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

 Warning: running without fastdiag runtime extension!

 Creating thread pool to serve up to            128 threads.

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


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

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

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

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

                    C              C              C              C         

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

                    C              C              H              H         

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

                    H              H              C              C         

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

                    H              H              C              C         

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

                    H              H              H              H         

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

  * ... LESS THAN  3.000


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

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C         

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

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

 C         

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

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

 C         

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

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

 H         

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

 H         

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

 C         

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

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

 H         

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

 C         

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

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

 H         

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

 H         

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

 TOTAL NUMBER OF SHELLS              =   30
 TOTAL NUMBER OF BASIS FUNCTIONS     =   60
 NUMBER OF ELECTRONS                 =   70
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   35
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   35
 TOTAL NUMBER OF ATOMS               =   20
 THE NUCLEAR REPULSION ENERGY IS      452.1260015068

     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =      30
     NPRINT=       7     IREST =       0     COORD =UNIQUE  
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       0     FRIEND=             CITYP =TDDFT   
     DFTTYP=B3LYP   

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY= 20000000     TIMLIM=   172800.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP         CBASE = 09001000     FBASE = 00000000

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

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0


          ----------------   ------------------------------------
          DFT CODE OPTIONS   PROGRAM WRITTEN BY ALEX A. GRANOVSKY
          ----------------   ------------------------------------
          NRAD   =   63      LMAX   =  29 ( 302 POINTS PER SHELL)
          ANGPRN =    T      RADPRN =   T
          KAP    =   5.000   LMIN   =   5 (  14 POINTS PER SHELL)
          CUTOFF = 1.0E-10   CUTAO  = 1.0E-10
          CUTWGT = 1.0E-20   CUTORB = 1.0E-15
          CUTGG1 = 1.0E-13   CUTGG2 = 1.0E-13
          CUTGG3 = 1.0E-13   CUTGG4 = 1.0E-30
          B3LYP  =  NWCHEM   O3LYP  = DEFAULT 
          HFX    =  2.0000000000000000000E-01
          CPT2   =  0.0000000000000000000E+00
          SCS(S) =  1.0000000000000000000E+00
          SCS(T) =  1.0000000000000000000E+00



          EXTRAPOLATION IN EFFECT
          DAMPING IN EFFECT
          LEVEL SHIFTING IN EFFECT
          DIIS IN EFFECT

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

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

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

     ---------------------------------
     TDDFT PROGRAM CONTROL INFORMATION
     ---------------------------------
     NACORE =       10  NBCORE   =       10
     NSTATE =        5  ISTATE   =        1
     MULT   =        1  DIAGZN   =    DAVID
     MXVEC  =       80  NDAVIT   =       50
     DAVCVG = 3.00E-05  NGSVEC   =       10
     TDA    =        F  MNMEOP   =        F
     RDTDVC =        F  ISTSYM   =        0

     NUMBER OF CORE -A-  ORBITALS =    10
     NUMBER OF CORE -B-  ORBITALS =    10
     NUMBER OF OCC. -A-  ORBITALS =    35
     NUMBER OF OCC. -B-  ORBITALS =    35
     NUMBER OF MOLECULAR ORBITALS =    60
     NUMBER OF   BASIS  FUNCTIONS =    60


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

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

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

 CPU        TIME:   STEP =      0.10 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.09 ,  TOTAL =        0.1 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    105.38%,  TOTAL =     337.21%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.05 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.05 ,  TOTAL =        0.1 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     96.51%,  TOTAL =     252.21%

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

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

 CONDITION NUMBER OF OVERLAP MATRIX IS:  1.17976371E+00

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

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    104.05%,  TOTAL =     227.87%

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING    4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   35213 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      1684 INTEGRALS, CPU TIME=        0.01
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =    3
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  473
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =  473
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC =  473
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC =  882
 II,JST,KST,LST =  9  1  1  1 NREC =         2 INTLOC = 1385
 II,JST,KST,LST = 10  1  1  1 NREC =         2 INTLOC = 1385
 II,JST,KST,LST = 11  1  1  1 NREC =         2 INTLOC = 1385
 II,JST,KST,LST = 12  1  1  1 NREC =         2 INTLOC = 3979
 II,JST,KST,LST = 13  1  1  1 NREC =         7 INTLOC =  273
 II,JST,KST,LST = 14  1  1  1 NREC =         7 INTLOC =  273
 II,JST,KST,LST = 15  1  1  1 NREC =         8 INTLOC = 4813
 II,JST,KST,LST = 16  1  1  1 NREC =         8 INTLOC = 4813
 II,JST,KST,LST = 17  1  1  1 NREC =        11 INTLOC = 1560
 II,JST,KST,LST = 18  1  1  1 NREC =        11 INTLOC = 1560
 II,JST,KST,LST = 19  1  1  1 NREC =        11 INTLOC = 1560
 II,JST,KST,LST = 20  1  1  1 NREC =        13 INTLOC = 1301
 II,JST,KST,LST = 21  1  1  1 NREC =        26 INTLOC = 4262
 II,JST,KST,LST = 22  1  1  1 NREC =        26 INTLOC = 4262
 II,JST,KST,LST = 23  1  1  1 NREC =        31 INTLOC = 4830
 II,JST,KST,LST = 24  1  1  1 NREC =        31 INTLOC = 4830
 II,JST,KST,LST = 25  1  1  1 NREC =        31 INTLOC = 4830
 II,JST,KST,LST = 26  1  1  1 NREC =        34 INTLOC = 3292
 II,JST,KST,LST = 27  1  1  1 NREC =        56 INTLOC = 1349
 II,JST,KST,LST = 28  1  1  1 NREC =        56 INTLOC = 1349
 II,JST,KST,LST = 29  1  1  1 NREC =        64 INTLOC = 1317
 II,JST,KST,LST = 30  1  1  1 NREC =        64 INTLOC = 1317
 SCHWARZ INEQUALITY TEST SKIPPED     21685 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =              352613
         71 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.46 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.47 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     97.63%,  TOTAL =     132.99%

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

     NUCLEAR ENERGY =       452.1260015068
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=T  SHIFT=T  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
     DENSITY CONV=  1.00E-05
     MEMORY REQUIRED FOR SCF STEP=    273712 WORDS.

 XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION 


 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -381.943267620  -381.943267620   0.273900049   0.711351872
   2  1  0  -382.274664546    -0.331396926   0.119589429   0.048595379
   3  2  0  -382.297616346    -0.022951800   0.086417149   0.026573256
   4  3  0  -382.297556751     0.000059596   0.044000512   0.028356933
   5  4  0  -382.300397864    -0.002841114   0.002115621   0.001305598
   6  5  0  -382.300404232    -0.000006368   0.000705251   0.000498452
   7  6  0  -382.300405325    -0.000001093   0.000123967   0.000097222
   8  7  0  -382.300405388    -0.000000063   0.000012849   0.000006174
   9  8  0  -382.300405388     0.000000000   0.000006349   0.000004787
  10  9  0  -382.300405388     0.000000000   0.000000530   0.000000495
  11 10  0  -382.300405388     0.000000000   0.000000055   0.000000023

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS =      11.07 SECONDS (       1.01 SEC/ITER)
     OF THE ABOVE TIME, DFT PART =      10.97 SECONDS (       1.00 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS =       0.03 SECONDS (       0.00 SEC/ITER)

 FINAL ENERGY IS     -382.3004053879 AFTER  11 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY IS      -46.8893928938
 INTEGRATED TOTAL ELECTRON NUMBER  IS       69.9998528956


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

                      1          2          3          4          5
                  -10.0205   -10.0204   -10.0085   -10.0085   -10.0068
                     BU         AG         BU         AG         BU  
    1  C   1  S   0.699372   0.699354   0.028410  -0.028647  -0.023283
    2  C   1  S   0.032201   0.031997  -0.004144   0.004070   0.008428
    3  C   1  X  -0.001177  -0.000889  -0.004152   0.004129  -0.002893
    4  C   1  Y   0.000062   0.000005   0.000626  -0.000619   0.002204
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.699372   0.699354  -0.028410  -0.028647   0.023283
    7  C   2  S  -0.032201   0.031997   0.004144   0.004070  -0.008428
    8  C   2  X  -0.001177   0.000889  -0.004152  -0.004129  -0.002893
    9  C   2  Y   0.000062  -0.000005   0.000626   0.000619   0.002204
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.015815  -0.016674  -0.006362   0.009845  -0.308243
   12  C   3  S  -0.008014  -0.007182  -0.000418   0.000516  -0.020273
   13  C   3  X  -0.002657  -0.003029  -0.000012   0.000050   0.004259
   14  C   3  Y  -0.003619  -0.003450  -0.000130   0.000204  -0.001132
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.015815  -0.016674   0.006362   0.009845   0.308243
   17  C   4  S   0.008014  -0.007182   0.000418   0.000516   0.020273
   18  C   4  X  -0.002657   0.003029  -0.000012  -0.000050   0.004259
   19  C   4  Y  -0.003619   0.003450  -0.000130  -0.000204  -0.001132
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.016393  -0.017010   0.005190   0.008532   0.628075
   22  C   5  S   0.007994  -0.007136   0.000312   0.000365   0.031573
   23  C   5  X  -0.001383   0.001802   0.000059   0.000021   0.002783
   24  C   5  Y   0.004247  -0.004167   0.000137   0.000215   0.000429
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.016393  -0.017010  -0.005190   0.008532  -0.628075
   27  C   6  S  -0.007994  -0.007136  -0.000312   0.000365  -0.031573
   28  C   6  X  -0.001383  -0.001802   0.000059  -0.000021   0.002783
   29  C   6  Y   0.004247   0.004167   0.000137  -0.000215   0.000429
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.000336   0.000207   0.000055  -0.000066   0.003043
   32  H   8  S  -0.000336   0.000207  -0.000055  -0.000066  -0.003043
   33  H   9  S  -0.000335   0.000210   0.000091   0.000086  -0.005915
   34  H  10  S   0.000335   0.000210  -0.000091   0.000086   0.005915
   35  C  11  S   0.027625  -0.028039  -0.699856  -0.699775   0.006603
   36  C  11  S   0.006782  -0.006859  -0.031343  -0.031322   0.000480
   37  C  11  X   0.003969  -0.004011   0.001337   0.001348  -0.000002
   38  C  11  Y  -0.000892   0.000900   0.000826   0.000824  -0.000051
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.027625  -0.028039   0.699856  -0.699775  -0.006603
   41  C  12  S  -0.006782  -0.006859   0.031343  -0.031322  -0.000480
   42  C  12  X   0.003969   0.004011   0.001337  -0.001348  -0.000002
   43  C  12  Y  -0.000892  -0.000900   0.000826  -0.000824  -0.000051
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.000340   0.000352   0.006586   0.006583  -0.000118
   46  H  14  S   0.000340   0.000352  -0.006586   0.006583   0.000118
   47  C  15  S  -0.000099   0.000112   0.003592   0.003585  -0.000889
   48  C  15  S  -0.000507   0.000511   0.007905   0.007903  -0.000207
   49  C  15  X  -0.000296   0.000303   0.003495   0.003493  -0.000114
   50  C  15  Y   0.000009  -0.000009   0.003123   0.003123   0.000011
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000099   0.000112  -0.003592   0.003585   0.000889
   53  C  16  S   0.000507   0.000511  -0.007905   0.007903   0.000207
   54  C  16  X  -0.000296  -0.000303   0.003495  -0.003493  -0.000114
   55  C  16  Y   0.000009   0.000009   0.003123  -0.003123   0.000011
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.000157  -0.000149  -0.000169  -0.000169   0.000159
   58  H  18  S  -0.000157  -0.000149   0.000169  -0.000169  -0.000159
   59  H  19  S   0.000029  -0.000028  -0.000204  -0.000205  -0.000013
   60  H  20  S  -0.000029  -0.000028   0.000204  -0.000205   0.000013

                      6          7          8          9         10
                  -10.0067   -10.0061   -10.0059    -9.9926    -9.9926
                     AG         BU         AG         BU         AG  
    1  C   1  S  -0.007151   0.007540   0.024728  -0.000072   0.000071
    2  C   1  S   0.002182  -0.002884  -0.007802  -0.000222   0.000221
    3  C   1  X  -0.000001   0.001873   0.003231  -0.000086   0.000084
    4  C   1  Y   0.005288   0.004751   0.000949   0.000011  -0.000009
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.007151  -0.007540   0.024728   0.000072   0.000071
    7  C   2  S   0.002182   0.002884  -0.007802   0.000222   0.000221
    8  C   2  X   0.000001   0.001873  -0.003231  -0.000086  -0.000084
    9  C   2  Y  -0.005288   0.004751  -0.000949   0.000011   0.000009
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.342494   0.628669   0.610680  -0.000284   0.000595
   12  C   3  S   0.021401   0.025393   0.024124   0.000008  -0.000075
   13  C   3  X  -0.004104   0.001450   0.001768   0.000086  -0.000027
   14  C   3  Y   0.001067   0.000588   0.000125   0.000010  -0.000021
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.342494  -0.628669   0.610680   0.000284   0.000595
   17  C   4  S   0.021401  -0.025393   0.024124  -0.000008  -0.000075
   18  C   4  X   0.004104   0.001450  -0.001768   0.000086   0.000027
   19  C   4  Y  -0.001067   0.000588  -0.000125   0.000010   0.000021
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.610450   0.309444   0.342917   0.000838   0.000882
   22  C   5  S  -0.030848   0.007727   0.009487  -0.000007  -0.000026
   23  C   5  X  -0.002804  -0.003615  -0.003570   0.000111   0.000096
   24  C   5  Y  -0.000149   0.000921   0.000697  -0.000005   0.000000
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.610450  -0.309444   0.342917  -0.000838   0.000882
   27  C   6  S  -0.030848  -0.007727   0.009487   0.000007  -0.000026
   28  C   6  X   0.002804  -0.003615   0.003570   0.000111  -0.000096
   29  C   6  Y   0.000149   0.000921  -0.000697  -0.000005   0.000000
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.003268  -0.005708  -0.005718   0.000010  -0.000015
   32  H   8  S  -0.003268   0.005708  -0.005718  -0.000010  -0.000015
   33  H   9  S   0.005780  -0.002671  -0.003190   0.000093   0.000093
   34  H  10  S   0.005780   0.002671  -0.003190  -0.000093   0.000093
   35  C  11  S  -0.002349  -0.003155   0.011868   0.004410   0.004413
   36  C  11  S  -0.000112  -0.000217   0.000574  -0.007565  -0.007564
   37  C  11  X   0.000049   0.000027  -0.000153   0.003442   0.003442
   38  C  11  Y   0.000089   0.000028  -0.000017   0.003154   0.003154
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.002349   0.003155   0.011868  -0.004410   0.004413
   41  C  12  S  -0.000112   0.000217   0.000574   0.007565  -0.007564
   42  C  12  X  -0.000049   0.000027   0.000153   0.003442  -0.003442
   43  C  12  Y  -0.000089   0.000028   0.000017   0.003154  -0.003154
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.000057   0.000058  -0.000203   0.000107   0.000106
   46  H  14  S   0.000057  -0.000058  -0.000203  -0.000107   0.000106
   47  C  15  S   0.000478  -0.000096  -0.000985   0.700460   0.700459
   48  C  15  S   0.000100   0.000063  -0.000271   0.031623   0.031623
   49  C  15  X   0.000042   0.000028  -0.000161   0.001082   0.001082
   50  C  15  Y  -0.000026   0.000047  -0.000038   0.001056   0.001056
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.000478   0.000096  -0.000985  -0.700460   0.700459
   53  C  16  S   0.000100  -0.000063  -0.000271  -0.031623   0.031623
   54  C  16  X  -0.000042   0.000028   0.000161   0.001082  -0.001082
   55  C  16  Y   0.000026   0.000047   0.000038   0.001056  -0.001056
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.000159   0.000055   0.000066  -0.006501  -0.006501
   58  H  18  S  -0.000159  -0.000055   0.000066   0.006501  -0.006501
   59  H  19  S   0.000008  -0.000009  -0.000012  -0.006527  -0.006527
   60  H  20  S   0.000008   0.000009  -0.000012   0.006527  -0.006527

                     11         12         13         14         15
                   -0.8228    -0.7631    -0.7287    -0.7084    -0.6777
                     AG         BU         AG         BU         BU  
    1  C   1  S  -0.108174   0.102706  -0.004770  -0.013335   0.101940
    2  C   1  S   0.270127  -0.267433   0.015912   0.035500  -0.275077
    3  C   1  X  -0.046437  -0.029744   0.094389  -0.022897   0.059363
    4  C   1  Y   0.006139   0.003440  -0.009595  -0.128436  -0.018939
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.108174  -0.102706  -0.004770   0.013335  -0.101940
    7  C   2  S   0.270127   0.267433   0.015912  -0.035500   0.275077
    8  C   2  X   0.046437  -0.029744  -0.094389  -0.022897   0.059363
    9  C   2  Y  -0.006139   0.003440   0.009595  -0.128436  -0.018939
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.099309   0.039122   0.043682  -0.133399   0.041526
   12  C   3  S   0.245397  -0.100513  -0.111986   0.353999  -0.112500
   13  C   3  X  -0.015734  -0.060032   0.036190  -0.056483  -0.094132
   14  C   3  Y   0.055740  -0.028604  -0.016330  -0.003396  -0.040719
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.099309  -0.039122   0.043682   0.133399  -0.041526
   17  C   4  S   0.245397   0.100513  -0.111986  -0.353999   0.112500
   18  C   4  X   0.015734  -0.060032  -0.036190  -0.056483  -0.094132
   19  C   4  Y  -0.055740  -0.028604   0.016330  -0.003396  -0.040719
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.098985  -0.043404   0.039161  -0.120352  -0.074867
   22  C   5  S   0.245071   0.112103  -0.099828   0.319317   0.202590
   23  C   5  X   0.032935  -0.047404  -0.046528   0.067889  -0.048499
   24  C   5  Y   0.048347   0.045516  -0.003101  -0.034682   0.056695
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.098985   0.043404   0.039161   0.120352   0.074867
   27  C   6  S   0.245071  -0.112103  -0.099828  -0.319317  -0.202590
   28  C   6  X  -0.032935  -0.047404   0.046528   0.067889  -0.048499
   29  C   6  Y  -0.048347   0.045516   0.003101  -0.034682   0.056695
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.044413  -0.026611  -0.021137   0.098376  -0.031983
   32  H   8  S   0.044413   0.026611  -0.021137  -0.098376   0.031983
   33  H   9  S   0.044508   0.030460  -0.014897   0.089535   0.053663
   34  H  10  S   0.044508  -0.030460  -0.014897  -0.089535  -0.053663
   35  C  11  S  -0.047011  -0.114364  -0.120997   0.000242   0.052724
   36  C  11  S   0.119090   0.293650   0.313326  -0.001528  -0.136436
   37  C  11  X   0.026931   0.003211  -0.061844  -0.018920   0.130286
   38  C  11  Y  -0.012368  -0.035853  -0.047838  -0.023210   0.040549
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.047011   0.114364  -0.120997  -0.000242  -0.052724
   41  C  12  S   0.119090  -0.293650   0.313326   0.001528   0.136436
   42  C  12  X  -0.026931   0.003211   0.061844  -0.018920   0.130286
   43  C  12  Y   0.012368  -0.035853   0.047838  -0.023210   0.040549
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.023905   0.066876   0.076491  -0.009988  -0.037430
   46  H  14  S   0.023905  -0.066876   0.076491   0.009988   0.037430
   47  C  15  S  -0.023531  -0.083344  -0.119633  -0.014489   0.108885
   48  C  15  S   0.058709   0.212031   0.309026   0.037050  -0.289461
   49  C  15  X   0.019800   0.051949   0.055619   0.006499  -0.018247
   50  C  15  Y   0.012225   0.039772   0.052388  -0.001377  -0.037246
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.023531   0.083344  -0.119633   0.014489  -0.108885
   53  C  16  S   0.058709  -0.212031   0.309026  -0.037050   0.289461
   54  C  16  X  -0.019800   0.051949  -0.055619   0.006499  -0.018247
   55  C  16  Y  -0.012225   0.039772  -0.052388  -0.001377  -0.037246
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.013124   0.049172   0.073913   0.014374  -0.074405
   58  H  18  S   0.013124  -0.049172   0.073913  -0.014374   0.074405
   59  H  19  S   0.009842   0.044609   0.074700   0.008813  -0.087013
   60  H  20  S   0.009842  -0.044609   0.074700  -0.008813   0.087013

                     16         17         18         19         20
                   -0.5938    -0.5656    -0.5357    -0.5185    -0.4661
                     AG         AG         BU         AG         AG  
    1  C   1  S  -0.069755   0.058393  -0.013110  -0.049966   0.034067
    2  C   1  S   0.200005  -0.169979   0.036020   0.143524  -0.111124
    3  C   1  X   0.068824  -0.063895  -0.133362  -0.148362  -0.126617
    4  C   1  Y  -0.130806  -0.184245   0.054419  -0.022500   0.052198
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.069755   0.058393   0.013110  -0.049966   0.034067
    7  C   2  S   0.200005  -0.169979  -0.036020   0.143524  -0.111124
    8  C   2  X  -0.068824   0.063895  -0.133362   0.148362   0.126617
    9  C   2  Y   0.130806   0.184245   0.054419   0.022500  -0.052198
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.007801  -0.110215  -0.048791   0.006154   0.013804
   12  C   3  S   0.023481   0.319825   0.146743  -0.024140  -0.053225
   13  C   3  X   0.167708   0.027613   0.000058   0.082008  -0.144974
   14  C   3  Y   0.030456  -0.085483   0.007031   0.188268   0.128373
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.007801  -0.110215   0.048791   0.006154   0.013804
   17  C   4  S   0.023481   0.319825  -0.146743  -0.024140  -0.053225
   18  C   4  X  -0.167708  -0.027613   0.000058  -0.082008   0.144974
   19  C   4  Y  -0.030456   0.085483   0.007031  -0.188268  -0.128373
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.084497   0.052753   0.027870   0.052782  -0.020343
   22  C   5  S  -0.237055  -0.153918  -0.083024  -0.166419   0.055907
   23  C   5  X  -0.019827   0.174813   0.078425   0.042985   0.132919
   24  C   5  Y   0.064685  -0.094970  -0.038157   0.203173   0.079394
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.084497   0.052753  -0.027870   0.052782  -0.020343
   27  C   6  S  -0.237055  -0.153918   0.083024  -0.166419   0.055907
   28  C   6  X   0.019827  -0.174813   0.078425  -0.042985  -0.132919
   29  C   6  Y  -0.064685   0.094970  -0.038157  -0.203173  -0.079394
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.025607   0.167965   0.045950  -0.099702  -0.129752
   32  H   8  S   0.025607   0.167965  -0.045950  -0.099702  -0.129752
   33  H   9  S  -0.109441  -0.074022  -0.050541  -0.171531  -0.082662
   34  H  10  S  -0.109441  -0.074022   0.050541  -0.171531  -0.082662
   35  C  11  S  -0.052332   0.009131  -0.098437   0.057463  -0.042423
   36  C  11  S   0.156214  -0.029383   0.297912  -0.172798   0.131529
   37  C  11  X   0.126101  -0.083273   0.039689  -0.009299  -0.184437
   38  C  11  Y   0.084844   0.044213   0.121130  -0.061571   0.115453
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.052332   0.009131   0.098437   0.057463  -0.042423
   41  C  12  S   0.156214  -0.029383  -0.297912  -0.172798   0.131529
   42  C  12  X  -0.126101   0.083273   0.039689   0.009299   0.184437
   43  C  12  Y  -0.084844  -0.044213   0.121130   0.061571  -0.115453
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.082082   0.029482   0.173297  -0.106104   0.153366
   46  H  14  S   0.082082   0.029482  -0.173297  -0.106104   0.153366
   47  C  15  S   0.080058  -0.039382   0.081104  -0.052752   0.019250
   48  C  15  S  -0.226921   0.116189  -0.247563   0.164655  -0.071636
   49  C  15  X   0.036819  -0.051750   0.092911  -0.082554  -0.003659
   50  C  15  Y   0.035842   0.014012   0.128406  -0.074776   0.219026
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.080058  -0.039382  -0.081104  -0.052752   0.019250
   53  C  16  S  -0.226921   0.116189   0.247563   0.164655  -0.071636
   54  C  16  X  -0.036819   0.051750   0.092911   0.082554   0.003659
   55  C  16  Y  -0.035842  -0.014012   0.128406   0.074776  -0.219026
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.099732   0.024983  -0.163302   0.092757  -0.182191
   58  H  18  S  -0.099732   0.024983   0.163302   0.092757  -0.182191
   59  H  19  S  -0.092893   0.070076  -0.125003   0.098505   0.014610
   60  H  20  S  -0.092893   0.070076   0.125003   0.098505   0.014610

                     21         22         23         24         25
                   -0.4466    -0.4142    -0.4056    -0.4035    -0.3798
                     BU         BU         BU         AG         BU  
    1  C   1  S   0.017673  -0.067973   0.027750  -0.021663  -0.002936
    2  C   1  S  -0.061171   0.228501  -0.092230   0.070440   0.009925
    3  C   1  X  -0.135730  -0.009165   0.150411   0.010565  -0.082077
    4  C   1  Y  -0.134375  -0.109660  -0.212465  -0.009696  -0.093172
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.017673   0.067973  -0.027750  -0.021663   0.002936
    7  C   2  S   0.061171  -0.228501   0.092230   0.070440  -0.009925
    8  C   2  X  -0.135730  -0.009165   0.150411  -0.010565  -0.082077
    9  C   2  Y  -0.134375  -0.109660  -0.212465   0.009696  -0.093172
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.019104   0.048828  -0.002149   0.025765  -0.030134
   12  C   3  S   0.063228  -0.166992   0.010636  -0.084763   0.094478
   13  C   3  X   0.189302   0.056806   0.117464   0.078204  -0.140132
   14  C   3  Y  -0.000522   0.227532  -0.020771  -0.004850   0.311973
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.019104  -0.048828   0.002149   0.025765   0.030134
   17  C   4  S  -0.063228   0.166992  -0.010636  -0.084763  -0.094478
   18  C   4  X   0.189302   0.056806   0.117464  -0.078204  -0.140132
   19  C   4  Y  -0.000522   0.227532  -0.020771   0.004850   0.311973
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.039079  -0.047665  -0.008975  -0.019042  -0.020441
   22  C   5  S  -0.125538   0.163833   0.025450   0.070326   0.063614
   23  C   5  X  -0.113153  -0.177637  -0.046234  -0.134918   0.218132
   24  C   5  Y   0.092386  -0.105552   0.261105  -0.034360   0.196277
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.039079   0.047665   0.008975  -0.019042   0.020441
   27  C   6  S   0.125538  -0.163833  -0.025450   0.070326  -0.063614
   28  C   6  X  -0.113153  -0.177637  -0.046234   0.134918   0.218132
   29  C   6  Y   0.092386  -0.105552   0.261105   0.034360   0.196277
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.083259  -0.232494   0.054284  -0.008697  -0.248694
   32  H   8  S  -0.083259   0.232494  -0.054284  -0.008697   0.248694
   33  H   9  S  -0.049169   0.226373  -0.147829   0.110249  -0.215081
   34  H  10  S   0.049169  -0.226373   0.147829   0.110249   0.215081
   35  C  11  S  -0.020048  -0.011461   0.003784   0.027906   0.001974
   36  C  11  S   0.059967   0.027146  -0.019524  -0.077457  -0.003276
   37  C  11  X   0.091951  -0.141451  -0.173916   0.079909   0.071703
   38  C  11  Y  -0.219020  -0.027713  -0.032784   0.256355  -0.006134
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.020048   0.011461  -0.003784   0.027906  -0.001974
   41  C  12  S  -0.059967  -0.027146   0.019524  -0.077457   0.003276
   42  C  12  X   0.091951  -0.141451  -0.173916  -0.079909   0.071703
   43  C  12  Y  -0.219020  -0.027713  -0.032784  -0.256355  -0.006134
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.146400   0.032219  -0.009923   0.146963  -0.006358
   46  H  14  S   0.146400  -0.032219   0.009923   0.146963   0.006358
   47  C  15  S   0.010119   0.010753  -0.001524   0.004595  -0.003530
   48  C  15  S  -0.039212  -0.047154  -0.006792   0.002509   0.016399
   49  C  15  X   0.222834   0.108315  -0.049463  -0.340805  -0.004647
   50  C  15  Y  -0.080953   0.100792   0.242528  -0.015669  -0.081854
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.010119  -0.010753   0.001524   0.004595   0.003530
   53  C  16  S   0.039212   0.047154   0.006792   0.002509  -0.016399
   54  C  16  X   0.222834   0.108315  -0.049463   0.340805  -0.004647
   55  C  16  Y  -0.080953   0.100792   0.242528   0.015669  -0.081854
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.062761  -0.064181  -0.206323  -0.019123   0.056497
   58  H  18  S  -0.062761   0.064181   0.206323  -0.019123  -0.056497
   59  H  19  S  -0.184992  -0.078182   0.092289   0.258570  -0.008851
   60  H  20  S   0.184992   0.078182  -0.092289   0.258570   0.008851

                     26         27         28         29         30
                   -0.3590    -0.3511    -0.3351    -0.3125    -0.2953
                     BU         AG         AU         BU         AG  
    1  C   1  S   0.003642  -0.026109   0.000000   0.012532  -0.001203
    2  C   1  S  -0.013958   0.092404   0.000000  -0.054727   0.012848
    3  C   1  X  -0.170942  -0.008919   0.000000  -0.248540   0.214553
    4  C   1  Y  -0.164845   0.084001   0.000000   0.084104   0.233696
    5  C   1  Z   0.000000   0.000000  -0.334545   0.000000   0.000000
    6  C   2  S  -0.003642  -0.026109   0.000000  -0.012532  -0.001203
    7  C   2  S   0.013958   0.092404   0.000000   0.054727   0.012848
    8  C   2  X  -0.170942   0.008919   0.000000  -0.248540  -0.214553
    9  C   2  Y  -0.164845  -0.084001   0.000000   0.084104  -0.233696
   10  C   2  Z   0.000000   0.000000  -0.334545   0.000000   0.000000
   11  C   3  S  -0.016962  -0.005586   0.000000  -0.008394   0.006053
   12  C   3  S   0.060778   0.028896   0.000000   0.026070  -0.016287
   13  C   3  X   0.228974   0.146120   0.000000  -0.037046  -0.237100
   14  C   3  Y   0.084318  -0.124597   0.000000   0.066102  -0.210407
   15  C   3  Z   0.000000   0.000000  -0.297635   0.000000   0.000000
   16  C   4  S   0.016962  -0.005586   0.000000   0.008394   0.006053
   17  C   4  S  -0.060778   0.028896   0.000000  -0.026070  -0.016287
   18  C   4  X   0.228974  -0.146120   0.000000  -0.037046   0.237100
   19  C   4  Y   0.084318   0.124597   0.000000   0.066102   0.210407
   20  C   4  Z   0.000000   0.000000  -0.297635   0.000000   0.000000
   21  C   5  S   0.008240   0.007738   0.000000   0.014520  -0.010043
   22  C   5  S  -0.023490  -0.025492   0.000000  -0.049183   0.025392
   23  C   5  X  -0.201728  -0.149738   0.000000   0.007444   0.180269
   24  C   5  Y   0.062950   0.061812   0.000000  -0.133554   0.183881
   25  C   5  Z   0.000000   0.000000  -0.296900   0.000000   0.000000
   26  C   6  S  -0.008240   0.007738   0.000000  -0.014520  -0.010043
   27  C   6  S   0.023490  -0.025492   0.000000   0.049183   0.025392
   28  C   6  X  -0.201728   0.149738   0.000000   0.007444  -0.180269
   29  C   6  Y   0.062950  -0.061812   0.000000  -0.133554  -0.183881
   30  C   6  Z   0.000000   0.000000  -0.296900   0.000000   0.000000
   31  H   7  S   0.022534   0.156001   0.000000  -0.042342   0.117711
   32  H   8  S  -0.022534   0.156001   0.000000   0.042342   0.117711
   33  H   9  S   0.051118  -0.001725   0.000000   0.044777  -0.281742
   34  H  10  S  -0.051118  -0.001725   0.000000  -0.044777  -0.281742
   35  C  11  S   0.000863   0.018985   0.000000  -0.002264  -0.014573
   36  C  11  S   0.016836  -0.080307   0.000000   0.005633   0.065068
   37  C  11  X   0.183554  -0.093774   0.000000   0.175660   0.188897
   38  C  11  Y   0.210533  -0.205644   0.000000  -0.213752   0.003379
   39  C  11  Z   0.000000   0.000000  -0.166992   0.000000   0.000000
   40  C  12  S  -0.000863   0.018985   0.000000   0.002264  -0.014573
   41  C  12  S  -0.016836  -0.080307   0.000000  -0.005633   0.065068
   42  C  12  X   0.183554   0.093774   0.000000   0.175660  -0.188897
   43  C  12  Y   0.210533   0.205644   0.000000  -0.213752  -0.003379
   44  C  12  Z   0.000000   0.000000  -0.166992   0.000000   0.000000
   45  H  13  S   0.152180  -0.199094   0.000000  -0.256761  -0.000955
   46  H  14  S  -0.152180  -0.199094   0.000000   0.256761  -0.000955
   47  C  15  S   0.021030  -0.011171   0.000000  -0.003170   0.009359
   48  C  15  S  -0.054569   0.027117   0.000000   0.013725  -0.024838
   49  C  15  X  -0.242959  -0.050389   0.000000  -0.145773  -0.119359
   50  C  15  Y  -0.123768   0.294884   0.000000   0.198997  -0.056444
   51  C  15  Z   0.000000   0.000000  -0.090047   0.000000   0.000000
   52  C  16  S  -0.021030  -0.011171   0.000000   0.003170   0.009359
   53  C  16  S   0.054569   0.027117   0.000000  -0.013725  -0.024838
   54  C  16  X  -0.242959   0.050389   0.000000  -0.145773   0.119359
   55  C  16  Y  -0.123768  -0.294884   0.000000   0.198997   0.056444
   56  C  16  Z   0.000000   0.000000  -0.090047   0.000000   0.000000
   57  H  17  S   0.056019  -0.263197   0.000000  -0.231773  -0.014965
   58  H  18  S  -0.056019  -0.263197   0.000000   0.231773  -0.014965
   59  H  19  S   0.151003   0.143056   0.000000   0.219430   0.095003
   60  H  20  S  -0.151003   0.143056   0.000000  -0.219430   0.095003

                     31         32         33         34         35
                   -0.2896    -0.2708    -0.2209    -0.2006    -0.1607
                     AG         BG         AU         BG         BG  
    1  C   1  S  -0.009125   0.000000   0.000000   0.000000   0.000000
    2  C   1  S   0.047361   0.000000   0.000000   0.000000   0.000000
    3  C   1  X   0.189510   0.000000   0.000000   0.000000   0.000000
    4  C   1  Y  -0.225968   0.000000   0.000000   0.000000   0.000000
    5  C   1  Z   0.000000   0.343012   0.019778   0.005871   0.391157
    6  C   2  S  -0.009125   0.000000   0.000000   0.000000   0.000000
    7  C   2  S   0.047361   0.000000   0.000000   0.000000   0.000000
    8  C   2  X  -0.189510   0.000000   0.000000   0.000000   0.000000
    9  C   2  Y   0.225968   0.000000   0.000000   0.000000   0.000000
   10  C   2  Z   0.000000  -0.343012   0.019778  -0.005871  -0.391157
   11  C   3  S  -0.009508   0.000000   0.000000   0.000000   0.000000
   12  C   3  S   0.026275   0.000000   0.000000   0.000000   0.000000
   13  C   3  X  -0.146131   0.000000   0.000000   0.000000   0.000000
   14  C   3  Y   0.158595   0.000000   0.000000   0.000000   0.000000
   15  C   3  Z   0.000000   0.130433   0.172362   0.462823   0.216904
   16  C   4  S  -0.009508   0.000000   0.000000   0.000000   0.000000
   17  C   4  S   0.026275   0.000000   0.000000   0.000000   0.000000
   18  C   4  X   0.146131   0.000000   0.000000   0.000000   0.000000
   19  C   4  Y  -0.158595   0.000000   0.000000   0.000000   0.000000
   20  C   4  Z   0.000000  -0.130433   0.172362  -0.462823  -0.216904
   21  C   5  S   0.003923   0.000000   0.000000   0.000000   0.000000
   22  C   5  S  -0.010408   0.000000   0.000000   0.000000   0.000000
   23  C   5  X   0.174849   0.000000   0.000000   0.000000   0.000000
   24  C   5  Y  -0.228597   0.000000   0.000000   0.000000   0.000000
   25  C   5  Z   0.000000  -0.132546   0.169708   0.456869  -0.230968
   26  C   6  S   0.003923   0.000000   0.000000   0.000000   0.000000
   27  C   6  S  -0.010408   0.000000   0.000000   0.000000   0.000000
   28  C   6  X  -0.174849   0.000000   0.000000   0.000000   0.000000
   29  C   6  Y   0.228597   0.000000   0.000000   0.000000   0.000000
   30  C   6  Z   0.000000   0.132546   0.169708  -0.456869   0.230968
   31  H   7  S  -0.232885   0.000000   0.000000   0.000000   0.000000
   32  H   8  S  -0.232885   0.000000   0.000000   0.000000   0.000000
   33  H   9  S   0.053242   0.000000   0.000000   0.000000   0.000000
   34  H  10  S   0.053242   0.000000   0.000000   0.000000   0.000000
   35  C  11  S  -0.017623   0.000000   0.000000   0.000000   0.000000
   36  C  11  S   0.066700   0.000000   0.000000   0.000000   0.000000
   37  C  11  X   0.197613   0.000000   0.000000   0.000000   0.000000
   38  C  11  Y  -0.144422   0.000000   0.000000   0.000000   0.000000
   39  C  11  Z   0.000000  -0.374673  -0.413815  -0.001705   0.223257
   40  C  12  S  -0.017623   0.000000   0.000000   0.000000   0.000000
   41  C  12  S   0.066700   0.000000   0.000000   0.000000   0.000000
   42  C  12  X  -0.197613   0.000000   0.000000   0.000000   0.000000
   43  C  12  Y   0.144422   0.000000   0.000000   0.000000   0.000000
   44  C  12  Z   0.000000   0.374673  -0.413815   0.001705  -0.223257
   45  H  13  S  -0.194552   0.000000   0.000000   0.000000   0.000000
   46  H  14  S  -0.194552   0.000000   0.000000   0.000000   0.000000
   47  C  15  S  -0.001132   0.000000   0.000000   0.000000   0.000000
   48  C  15  S   0.009257   0.000000   0.000000   0.000000   0.000000
   49  C  15  X  -0.091691   0.000000   0.000000   0.000000   0.000000
   50  C  15  Y   0.096151   0.000000   0.000000   0.000000   0.000000
   51  C  15  Z   0.000000  -0.275782  -0.418693   0.008475   0.389095
   52  C  16  S  -0.001132   0.000000   0.000000   0.000000   0.000000
   53  C  16  S   0.009257   0.000000   0.000000   0.000000   0.000000
   54  C  16  X   0.091691   0.000000   0.000000   0.000000   0.000000
   55  C  16  Y  -0.096151   0.000000   0.000000   0.000000   0.000000
   56  C  16  Z   0.000000   0.275782  -0.418693  -0.008475  -0.389095
   57  H  17  S  -0.132089   0.000000   0.000000   0.000000   0.000000
   58  H  18  S  -0.132089   0.000000   0.000000   0.000000   0.000000
   59  H  19  S   0.138201   0.000000   0.000000   0.000000   0.000000
   60  H  20  S   0.138201   0.000000   0.000000   0.000000   0.000000

                     36         37         38         39         40
                    0.0428     0.0936     0.1178     0.1891     0.2850
                     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  -0.451034  -0.035096  -0.026311   0.496135   0.549812
    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  -0.451034  -0.035096   0.026311   0.496135  -0.549812
   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   0.232810   0.587764   0.235996  -0.167488  -0.472346
   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   0.232810   0.587764  -0.235996  -0.167488   0.472346
   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   0.283703  -0.554952  -0.227018  -0.202076   0.475303
   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   0.283703  -0.554952   0.227018  -0.202076  -0.475303
   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  -0.260030   0.003308   0.529753  -0.533086   0.283249
   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  -0.260030   0.003308  -0.529753  -0.533086  -0.283249
   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   0.445004   0.011987  -0.530528   0.389511  -0.155951
   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   0.445004   0.011987   0.530528   0.389511   0.155951
   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
                    0.3360     0.3472     0.3859     0.3939     0.4322
                     AG         BU         BU         AG         AG  
    1  C   1  S   0.070227   0.041813   0.050936   0.017430  -0.051112
    2  C   1  S  -0.416277  -0.245626  -0.294537  -0.107416   0.313024
    3  C   1  X  -0.293879  -0.215517  -0.452903   0.072942   0.163573
    4  C   1  Y   0.081258   0.261408  -0.148005   0.085649   0.238442
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.070227  -0.041813  -0.050936   0.017430  -0.051112
    7  C   2  S  -0.416277   0.245626   0.294537  -0.107416   0.313024
    8  C   2  X   0.293879  -0.215517  -0.452903  -0.072942  -0.163573
    9  C   2  Y  -0.081258   0.261408  -0.148005  -0.085649  -0.238442
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S   0.029355  -0.007375  -0.021688  -0.061253  -0.063849
   12  C   3  S  -0.182602   0.038336   0.134130   0.381584   0.399298
   13  C   3  X  -0.043745  -0.050588  -0.242408   0.126437  -0.159778
   14  C   3  Y   0.293982   0.332481  -0.194044  -0.027217  -0.022389
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.029355   0.007375   0.021688  -0.061253  -0.063849
   17  C   4  S  -0.182602  -0.038336  -0.134130   0.381584   0.399298
   18  C   4  X   0.043745  -0.050588  -0.242408  -0.126437   0.159778
   19  C   4  Y  -0.293982   0.332481  -0.194044   0.027217   0.022389
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.041966   0.015783   0.001417  -0.025645   0.096771
   22  C   5  S  -0.257532  -0.095245  -0.001797   0.165073  -0.604994
   23  C   5  X   0.111168  -0.052224  -0.323063  -0.208280   0.010928
   24  C   5  Y   0.191132   0.241628  -0.312695  -0.196935  -0.026475
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.041966  -0.015783  -0.001417  -0.025645   0.096771
   27  C   6  S  -0.257532   0.095245   0.001797   0.165073  -0.604994
   28  C   6  X  -0.111168  -0.052224  -0.323063   0.208280  -0.010928
   29  C   6  Y  -0.191132   0.241628  -0.312695   0.196935   0.026475
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.409196   0.312942  -0.157529  -0.309554  -0.181980
   32  H   8  S   0.409196  -0.312942   0.157529  -0.309554  -0.181980
   33  H   9  S   0.403704   0.205919  -0.464140  -0.335046   0.232086
   34  H  10  S   0.403704  -0.205919   0.464140  -0.335046   0.232086
   35  C  11  S  -0.047861   0.005247   0.092070   0.065602   0.029965
   36  C  11  S   0.270286  -0.026573  -0.542856  -0.399922  -0.195163
   37  C  11  X   0.364950  -0.275260  -0.322084   0.050802  -0.222088
   38  C  11  Y  -0.250694   0.346360  -0.007380  -0.325673  -0.165879
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.047861  -0.005247  -0.092070   0.065602   0.029965
   41  C  12  S   0.270286   0.026573   0.542856  -0.399922  -0.195163
   42  C  12  X  -0.364950  -0.275260  -0.322084  -0.050802   0.222088
   43  C  12  Y   0.250694   0.346360  -0.007380   0.325673   0.165879
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.167296  -0.412132   0.224210   0.575787   0.209538
   46  H  14  S   0.167296   0.412132  -0.224210   0.575787   0.209538
   47  C  15  S   0.033183  -0.006639  -0.039001  -0.021288   0.106961
   48  C  15  S  -0.191875   0.042423   0.224874   0.119325  -0.686078
   49  C  15  X   0.156821  -0.185416  -0.098902   0.240847   0.118613
   50  C  15  Y  -0.160406   0.314439   0.055645  -0.307680   0.247557
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S   0.033183   0.006639   0.039001  -0.021288   0.106961
   53  C  16  S  -0.191875  -0.042423  -0.224874   0.119325  -0.686078
   54  C  16  X  -0.156821  -0.185416  -0.098902  -0.240847  -0.118613
   55  C  16  Y   0.160406   0.314439   0.055645   0.307680  -0.247557
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.158169   0.338617  -0.001615  -0.396571   0.529253
   58  H  18  S  -0.158169  -0.338617   0.001615  -0.396571   0.529253
   59  H  19  S   0.355485  -0.328530  -0.260882   0.252044   0.369614
   60  H  20  S   0.355485   0.328530   0.260882   0.252044   0.369614

                     46         47         48         49         50
                    0.4334     0.4408     0.4642     0.4768     0.5028
                     BU         BU         AG         BU         AG  
    1  C   1  S   0.065881   0.039152   0.123803  -0.070913   0.037835
    2  C   1  S  -0.390633  -0.244846  -0.767129   0.431794  -0.240936
    3  C   1  X  -0.080429   0.203730  -0.014281  -0.082239   0.044859
    4  C   1  Y  -0.074559  -0.160596  -0.020139  -0.114569   0.375031
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.065881  -0.039152   0.123803   0.070913   0.037835
    7  C   2  S   0.390633   0.244846  -0.767129  -0.431794  -0.240936
    8  C   2  X  -0.080429   0.203730   0.014281  -0.082239  -0.044859
    9  C   2  Y  -0.074559  -0.160596   0.020139  -0.114569  -0.375031
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.049381  -0.070513  -0.076437   0.064813  -0.122081
   12  C   3  S   0.294973   0.440216   0.489143  -0.401450   0.791499
   13  C   3  X  -0.095447   0.290865   0.275098  -0.133002  -0.117130
   14  C   3  Y  -0.014729  -0.355921  -0.053516  -0.109227   0.075139
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S   0.049381   0.070513  -0.076437  -0.064813  -0.122081
   17  C   4  S  -0.294973  -0.440216   0.489143   0.401450   0.791499
   18  C   4  X  -0.095447   0.290865  -0.275098  -0.133002   0.117130
   19  C   4  Y  -0.014729  -0.355921   0.053516  -0.109227  -0.075139
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.089583   0.029918  -0.064895  -0.074670   0.102796
   22  C   5  S  -0.556923  -0.174257   0.416010   0.467100  -0.667732
   23  C   5  X   0.111468   0.148607  -0.246871  -0.159163  -0.202028
   24  C   5  Y   0.077535  -0.215065   0.211191  -0.154367   0.130142
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.089583  -0.029918  -0.064895   0.074670   0.102796
   27  C   6  S   0.556923   0.174257   0.416010  -0.467100  -0.667732
   28  C   6  X   0.111468   0.148607   0.246871  -0.159163   0.202028
   29  C   6  Y   0.077535  -0.215065  -0.211191  -0.154367  -0.130142
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S  -0.132512  -0.671571  -0.340640   0.136603  -0.269597
   32  H   8  S   0.132512   0.671571  -0.340640  -0.136603  -0.269597
   33  H   9  S   0.352848   0.019282  -0.207527  -0.493408   0.333494
   34  H  10  S  -0.352848  -0.019282  -0.207527   0.493408   0.333494
   35  C  11  S   0.053809  -0.059504  -0.094238  -0.072615  -0.032056
   36  C  11  S  -0.348976   0.377774   0.578302   0.446088   0.230609
   37  C  11  X  -0.169657  -0.003669   0.100424  -0.071897   0.065296
   38  C  11  Y  -0.223338   0.170505   0.127163   0.069183   0.011608
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S  -0.053809   0.059504  -0.094238   0.072615  -0.032056
   41  C  12  S   0.348976  -0.377774   0.578302  -0.446088   0.230609
   42  C  12  X  -0.169657  -0.003669  -0.100424  -0.071897  -0.065296
   43  C  12  Y  -0.223338   0.170505  -0.127163   0.069183  -0.011608
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.318586  -0.376274  -0.376508  -0.299590  -0.060789
   46  H  14  S  -0.318586   0.376274  -0.376508   0.299590  -0.060789
   47  C  15  S   0.094716   0.013058   0.071965   0.109683  -0.054605
   48  C  15  S  -0.610502  -0.075433  -0.446081  -0.700737   0.358183
   49  C  15  X   0.232472  -0.251753   0.086712   0.074435  -0.374423
   50  C  15  Y   0.233255   0.153625   0.004738   0.127585  -0.132264
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.094716  -0.013058   0.071965  -0.109683  -0.054605
   53  C  16  S   0.610502   0.075433  -0.446081   0.700737   0.358183
   54  C  16  X   0.232472  -0.251753  -0.086712   0.074435   0.374423
   55  C  16  Y   0.233255   0.153625  -0.004738   0.127585   0.132264
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.444428   0.235565   0.226390   0.491151  -0.267631
   58  H  18  S  -0.444428  -0.235565   0.226390  -0.491151  -0.267631
   59  H  19  S   0.439702  -0.225923   0.303443   0.365335  -0.438604
   60  H  20  S  -0.439702   0.225923   0.303443  -0.365335  -0.438604

                     51         52         53         54         55
                    0.5501     0.5719     0.5980     0.6259     0.6507
                     AG         BU         AG         BU         BU  
    1  C   1  S   0.080795  -0.006879   0.004009   0.061194  -0.085529
    2  C   1  S  -0.552373   0.032786  -0.035671  -0.436799   0.593330
    3  C   1  X   0.610458  -0.065708   0.094169  -0.011172   0.070187
    4  C   1  Y  -0.115341  -0.569948  -0.210977   0.281073   0.260922
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S   0.080795   0.006879   0.004009  -0.061194   0.085529
    7  C   2  S  -0.552373  -0.032786  -0.035671   0.436799  -0.593330
    8  C   2  X  -0.610458  -0.065708  -0.094169  -0.011172   0.070187
    9  C   2  Y   0.115341  -0.569948   0.210977   0.281073   0.260922
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.018374   0.101988   0.005727   0.034371  -0.011419
   12  C   3  S   0.125674  -0.702058  -0.046911  -0.239251   0.096313
   13  C   3  X   0.165227  -0.104231   0.250107   0.747028  -0.071148
   14  C   3  Y   0.504838   0.019928  -0.517186   0.235203  -0.210698
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.018374  -0.101988   0.005727  -0.034371   0.011419
   17  C   4  S   0.125674   0.702058  -0.046911   0.239251  -0.096313
   18  C   4  X  -0.165227  -0.104231  -0.250107   0.747028  -0.071148
   19  C   4  Y  -0.504838   0.019928   0.517186   0.235203  -0.210698
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S  -0.054979   0.028984  -0.009037  -0.089684  -0.038931
   22  C   5  S   0.366735  -0.213079   0.071310   0.634985   0.266402
   23  C   5  X  -0.023926   0.485120   0.432682   0.393495  -0.224243
   24  C   5  Y   0.318969  -0.204836   0.554067  -0.334622   0.351598
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S  -0.054979  -0.028984  -0.009037   0.089684   0.038931
   27  C   6  S   0.366735   0.213079   0.071310  -0.634985  -0.266402
   28  C   6  X   0.023926   0.485120  -0.432682   0.393495  -0.224243
   29  C   6  Y  -0.318969  -0.204836  -0.554067  -0.334622   0.351598
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.270440   0.326224  -0.444894   0.078520  -0.125671
   32  H   8  S   0.270440  -0.326224  -0.444894  -0.078520   0.125671
   33  H   9  S   0.013585   0.178575   0.534857  -0.275267  -0.033832
   34  H  10  S   0.013585  -0.178575   0.534857   0.275267   0.033832
   35  C  11  S   0.063701  -0.024315   0.052466   0.059795   0.025412
   36  C  11  S  -0.425263   0.184837  -0.367319  -0.421313  -0.202569
   37  C  11  X   0.009861  -0.027205   0.126444   0.039718   0.480774
   38  C  11  Y  -0.163319  -0.286772   0.086632  -0.058194  -0.334014
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.063701   0.024315   0.052466  -0.059795  -0.025412
   41  C  12  S  -0.425263  -0.184837  -0.367319   0.421313   0.202569
   42  C  12  X  -0.009861  -0.027205  -0.126444   0.039718   0.480774
   43  C  12  Y   0.163319  -0.286772  -0.086632  -0.058194  -0.334014
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S   0.283650   0.173390   0.117074   0.229933   0.375258
   46  H  14  S   0.283650  -0.173390   0.117074  -0.229933  -0.375258
   47  C  15  S  -0.016641   0.012122  -0.041303  -0.007416  -0.018024
   48  C  15  S   0.104919  -0.096156   0.288119   0.048302   0.132660
   49  C  15  X  -0.146373  -0.479886   0.227863   0.121245  -0.244171
   50  C  15  Y   0.306486   0.050034   0.078191   0.229430   0.537230
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.016641  -0.012122  -0.041303   0.007416   0.018024
   53  C  16  S   0.104919   0.096156   0.288119  -0.048302  -0.132660
   54  C  16  X   0.146373  -0.479886  -0.227863   0.121245  -0.244171
   55  C  16  Y  -0.306486   0.050034  -0.078191   0.229430   0.537230
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S   0.214232   0.132681  -0.133989   0.175965   0.371978
   58  H  18  S   0.214232  -0.132681  -0.133989  -0.175965  -0.371978
   59  H  19  S  -0.245943  -0.348616   0.037315   0.011377  -0.345385
   60  H  20  S  -0.245943   0.348616   0.037315  -0.011377   0.345385

                     56         57         58         59         60
                    0.6623     0.7147     0.7558     0.8162     0.8307
                     AG         AG         BU         AG         BU  
    1  C   1  S  -0.014680  -0.011468  -0.022149   0.004731  -0.052717
    2  C   1  S   0.084841   0.072126   0.161014  -0.031530   0.406758
    3  C   1  X   0.407856   0.319500  -0.145329   0.048674  -0.666785
    4  C   1  Y  -0.111020   0.192949  -0.437807   0.713182   0.169216
    5  C   1  Z   0.000000   0.000000   0.000000   0.000000   0.000000
    6  C   2  S  -0.014680  -0.011468   0.022149   0.004731   0.052717
    7  C   2  S   0.084841   0.072126  -0.161014  -0.031530  -0.406758
    8  C   2  X  -0.407856  -0.319500  -0.145329  -0.048674  -0.666785
    9  C   2  Y   0.111020  -0.192949  -0.437807  -0.713182   0.169216
   10  C   2  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   11  C   3  S  -0.025417   0.020341   0.046427  -0.008641   0.055049
   12  C   3  S   0.183962  -0.150332  -0.348074   0.063870  -0.412423
   13  C   3  X  -0.334840   0.451716  -0.118583   0.531801   0.237544
   14  C   3  Y   0.251532   0.117941  -0.203646   0.248949  -0.588161
   15  C   3  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   16  C   4  S  -0.025417   0.020341  -0.046427  -0.008641  -0.055049
   17  C   4  S   0.183962  -0.150332   0.348074   0.063870   0.412423
   18  C   4  X   0.334840  -0.451716  -0.118583  -0.531801   0.237544
   19  C   4  Y  -0.251532  -0.117941  -0.203646  -0.248949  -0.588161
   20  C   4  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   21  C   5  S   0.029755  -0.019931   0.016699   0.008505  -0.061185
   22  C   5  S  -0.207970   0.148209  -0.131936  -0.061956   0.461573
   23  C   5  X  -0.245395   0.476569   0.214255   0.412075   0.383700
   24  C   5  Y   0.197703  -0.038357  -0.029999  -0.439545   0.530309
   25  C   5  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   26  C   6  S   0.029755  -0.019931  -0.016699   0.008505   0.061185
   27  C   6  S  -0.207970   0.148209   0.131936  -0.061956  -0.461573
   28  C   6  X   0.245395  -0.476569   0.214255  -0.412075   0.383700
   29  C   6  Y  -0.197703   0.038357  -0.029999   0.439545   0.530309
   30  C   6  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   31  H   7  S   0.202405   0.034168   0.019301   0.007032  -0.268961
   32  H   8  S   0.202405   0.034168  -0.019301   0.007032   0.268961
   33  H   9  S   0.102273   0.156799   0.100589  -0.043819   0.273317
   34  H  10  S   0.102273   0.156799  -0.100589  -0.043819  -0.273317
   35  C  11  S   0.034371  -0.054014   0.067568   0.031979   0.009395
   36  C  11  S  -0.241456   0.435145  -0.537139  -0.267230  -0.051074
   37  C  11  X  -0.247748  -0.641267   0.494830   0.343993  -0.346107
   38  C  11  Y   0.543886  -0.179226   0.610452   0.446637   0.002690
   39  C  11  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   40  C  12  S   0.034371  -0.054014  -0.067568   0.031979  -0.009395
   41  C  12  S  -0.241456   0.435145   0.537139  -0.267230   0.051074
   42  C  12  X   0.247748   0.641267   0.494830  -0.343993  -0.346107
   43  C  12  Y  -0.543886   0.179226   0.610452  -0.446637   0.002690
   44  C  12  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   45  H  13  S  -0.341667  -0.132424  -0.146733  -0.150080  -0.043045
   46  H  14  S  -0.341667  -0.132424   0.146733  -0.150080   0.043045
   47  C  15  S  -0.026650   0.056878  -0.075408  -0.045223   0.010855
   48  C  15  S   0.200159  -0.443576   0.596960   0.371438  -0.097094
   49  C  15  X   0.518173  -0.273712   0.552595   0.341111  -0.017113
   50  C  15  Y  -0.252302  -0.574099   0.431083   0.281010  -0.215811
   51  C  15  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   52  C  16  S  -0.026650   0.056878   0.075408  -0.045223  -0.010855
   53  C  16  S   0.200159  -0.443576  -0.596960   0.371438   0.097094
   54  C  16  X  -0.518173   0.273712   0.552595  -0.341111  -0.017113
   55  C  16  Y   0.252302   0.574099   0.431083  -0.281010  -0.215811
   56  C  16  Z   0.000000   0.000000   0.000000   0.000000   0.000000
   57  H  17  S  -0.337856  -0.219527   0.019104   0.035055  -0.127621
   58  H  18  S  -0.337856  -0.219527  -0.019104   0.035055   0.127621
   59  H  19  S   0.349390   0.088639   0.076356   0.043280   0.058797
   60  H  20  S   0.349390   0.088639  -0.076356   0.043280  -0.058797
 ...... END OF DFT CALCULATION ......

 CPU        TIME:   STEP =     11.11 ,  TOTAL =       12.0 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =     11.11 ,  TOTAL =       11.8 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =     99.97%,  TOTAL =     101.79%


                       ----------------------------------
                       properties for the R-B3LYP density
                       ----------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -1412.5838994331
                TWO ELECTRON ENERGY =     578.1574925385
           NUCLEAR REPULSION ENERGY =     452.1260015068
                                      ------------------
                       TOTAL ENERGY =    -382.3004053879

 ELECTRON-ELECTRON POTENTIAL ENERGY =     578.1574925385
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -1788.8810663514
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     452.1260015068
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -758.5975723062
               TOTAL KINETIC ENERGY =     376.2971669183
                 VIRIAL RATIO (V/T) =       2.0159534511

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.999567   0.999421   0.001005   0.001039   0.000037
    2             0.999567   0.999421   0.001005   0.001039   0.000037
    3            -0.000322  -0.000264   0.000081   0.000196   0.194012
    4            -0.000322  -0.000264   0.000081   0.000196   0.194012
    5            -0.000280  -0.000233   0.000053   0.000146   0.806488
    6            -0.000280  -0.000233   0.000053   0.000146   0.806488
    7             0.000002   0.000001   0.000000   0.000000  -0.000112
    8             0.000002   0.000001   0.000000   0.000000  -0.000112
    9             0.000002   0.000001   0.000000   0.000000  -0.000517
   10             0.000002   0.000001   0.000000   0.000000  -0.000517
   11             0.001030   0.001073   1.000632   1.000391   0.000092
   12             0.001030   0.001073   1.000632   1.000391   0.000092
   13             0.000001   0.000001  -0.000666  -0.000666   0.000000
   14             0.000001   0.000001  -0.000666  -0.000666   0.000000
   15             0.000000   0.000000  -0.001109  -0.001109   0.000001
   16             0.000000   0.000000  -0.001109  -0.001109   0.000001
   17             0.000000   0.000000   0.000002   0.000002   0.000000
   18             0.000000   0.000000   0.000002   0.000002   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            -0.000568  -0.000597   0.000128   0.000001   0.000001
    2            -0.000568  -0.000597   0.000128   0.000001   0.000001
    3             0.239479   0.806870   0.761244   0.000000   0.000001
    4             0.239479   0.806870   0.761244   0.000000   0.000001
    5             0.761698   0.194392   0.239060   0.000001   0.000001
    6             0.761698   0.194392   0.239060   0.000001   0.000001
    7            -0.000135  -0.000543  -0.000534   0.000000   0.000000
    8            -0.000135  -0.000543  -0.000534   0.000000   0.000000
    9            -0.000486  -0.000142  -0.000187   0.000000   0.000000
   10            -0.000486  -0.000142  -0.000187   0.000000   0.000000
   11             0.000012   0.000021   0.000288  -0.001109  -0.001109
   12             0.000012   0.000021   0.000288  -0.001109  -0.001109
   13             0.000000   0.000000  -0.000001   0.000001   0.000001
   14             0.000000   0.000000  -0.000001   0.000001   0.000001
   15             0.000000   0.000000   0.000001   1.002434   1.002433
   16             0.000000   0.000000   0.000001   1.002434   1.002433
   17             0.000000   0.000000   0.000000  -0.000664  -0.000664
   18             0.000000   0.000000   0.000000  -0.000664  -0.000664
   19             0.000000   0.000000   0.000000  -0.000665  -0.000665
   20             0.000000   0.000000   0.000000  -0.000665  -0.000665

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.316179   0.262558   0.058548   0.101611   0.233677
    2             0.316179   0.262558   0.058548   0.101611   0.233677
    3             0.277946   0.065483   0.052211   0.413122   0.092936
    4             0.277946   0.065483   0.052211   0.413122   0.092936
    5             0.277193   0.073922   0.047485   0.354626   0.148057
    6             0.277193   0.073922   0.047485   0.354626   0.148057
    7             0.017566   0.005623   0.002769   0.063731   0.005966
    8             0.017566   0.005623   0.002769   0.063731   0.005966
    9             0.017645   0.007504   0.001152   0.052923   0.016350
   10             0.017645   0.007504   0.001152   0.052923   0.016350
   11             0.066888   0.323636   0.362504   0.006145   0.153503
   12             0.066888   0.323636   0.362504   0.006145   0.153503
   13             0.005461   0.034839   0.040557   0.000816   0.008236
   14             0.005461   0.034839   0.040557   0.000816   0.008236
   15             0.018517   0.192137   0.357813   0.004961   0.262464
   16             0.018517   0.192137   0.357813   0.004961   0.262464
   17             0.001726   0.018912   0.037684   0.001562   0.032450
   18             0.001726   0.018912   0.037684   0.001562   0.032450
   19             0.000879   0.015386   0.039278   0.000502   0.046360
   20             0.000879   0.015386   0.039278   0.000502   0.046360

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.200538   0.230739   0.084607   0.126474   0.091431
    2             0.200538   0.230739   0.084607   0.126474   0.091431
    3             0.136928   0.275307   0.043602   0.172292   0.140377
    4             0.136928   0.275307   0.043602   0.172292   0.140377
    5             0.161330   0.226998   0.045186   0.238617   0.090685
    6             0.161330   0.226998   0.045186   0.238617   0.090685
    7             0.003315   0.124717   0.007849   0.041414   0.058605
    8             0.003315   0.124717   0.007849   0.041414   0.058605
    9             0.057661   0.023684   0.010794   0.116857   0.025553
   10             0.057661   0.023684   0.010794   0.116857   0.025553
   11             0.170678   0.043022   0.260260   0.078297   0.204989
   12             0.170678   0.043022   0.260260   0.078297   0.204989
   13             0.032897   0.004477   0.122435   0.043960   0.080380
   14             0.032897   0.004477   0.122435   0.043960   0.080380
   15             0.145753   0.046084   0.247902   0.109994   0.190003
   16             0.145753   0.046084   0.247902   0.109994   0.190003
   17             0.049103   0.002519   0.112399   0.033476   0.117268
   18             0.049103   0.002519   0.112399   0.033476   0.117268
   19             0.041796   0.022453   0.064967   0.038619   0.000710
   20             0.041796   0.022453   0.064967   0.038619   0.000710

                     21         22         23         24         25

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.130580   0.113282   0.214185   0.008637   0.041156
    2             0.130580   0.113282   0.214185   0.008637   0.041156
    3             0.127052   0.220081   0.045403   0.028495   0.353091
    4             0.127052   0.220081   0.045403   0.028495   0.353091
    5             0.097246   0.182383   0.215112   0.067983   0.255849
    6             0.097246   0.182383   0.215112   0.067983   0.255849
    7             0.022864   0.161334   0.008645   0.000119   0.175035
    8             0.022864   0.161334   0.008645   0.000119   0.175035
    9             0.007236   0.152060   0.066393   0.035428   0.130247
   10             0.007236   0.152060   0.066393   0.035428   0.130247
   11             0.208027   0.063119   0.097815   0.224896   0.015218
   12             0.208027   0.063119   0.097815   0.224896   0.015218
   13             0.073374   0.003135   0.000291   0.066117   0.000072
   14             0.073374   0.003135   0.000291   0.066117   0.000072
   15             0.206334   0.073286   0.199674   0.366123   0.020616
   16             0.206334   0.073286   0.199674   0.366123   0.020616
   17             0.012574   0.012345   0.128069   0.000697   0.008518
   18             0.012574   0.012345   0.128069   0.000697   0.008518
   19             0.114714   0.018974   0.024414   0.201505   0.000197
   20             0.114714   0.018974   0.024414   0.201505   0.000197

                     26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.154521   0.029826   0.342673   0.174504   0.235102
    2             0.154521   0.029826   0.342673   0.174504   0.235102
    3             0.165455   0.102563   0.272932   0.015349   0.235836
    4             0.165455   0.102563   0.272932   0.015349   0.235836
    5             0.124006   0.069727   0.271846   0.046647   0.163221
    6             0.124006   0.069727   0.271846   0.046647   0.163221
    7             0.001198   0.062425   0.000000   0.004107   0.031232
    8             0.001198   0.062425   0.000000   0.004107   0.031232
    9             0.007118   0.000014   0.000000   0.004572   0.179904
   10             0.007118   0.000014   0.000000   0.004572   0.179904
   11             0.208303   0.148257   0.087315   0.199993   0.091237
   12             0.208303   0.148257   0.087315   0.199993   0.091237
   13             0.062024   0.101609   0.000000   0.155162   0.000000
   14             0.062024   0.101609   0.000000   0.155162   0.000000
   15             0.205578   0.255121   0.025234   0.162982   0.042104
   16             0.205578   0.255121   0.025234   0.162982   0.042104
   17             0.009191   0.179643   0.000000   0.124955   0.000513
   18             0.009191   0.179643   0.000000   0.124955   0.000513
   19             0.062605   0.050816   0.000000   0.111728   0.020853
   20             0.062605   0.050816   0.000000   0.111728   0.020853

                     31         32         33         34         35

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.202689   0.316932   0.000781   0.000079   0.332102
    2             0.202689   0.316932   0.000781   0.000079   0.332102
    3             0.113008   0.045948   0.072963   0.506247   0.103652
    4             0.113008   0.045948   0.072963   0.506247   0.103652
    5             0.191519   0.047527   0.070823   0.493498   0.117645
    6             0.191519   0.047527   0.070823   0.493498   0.117645
    7             0.122304   0.000000   0.000000   0.000000   0.000000
    8             0.122304   0.000000   0.000000   0.000000   0.000000
    9             0.006069   0.000000   0.000000   0.000000   0.000000
   10             0.006069   0.000000   0.000000   0.000000   0.000000
   11             0.153434   0.381840   0.419850   0.000006   0.107824
   12             0.153434   0.381840   0.419850   0.000006   0.107824
   13             0.085662   0.000000   0.000000   0.000000   0.000000
   14             0.085662   0.000000   0.000000   0.000000   0.000000
   15             0.044975   0.207754   0.435583   0.000169   0.338776
   16             0.044975   0.207754   0.435583   0.000169   0.338776
   17             0.038232   0.000000   0.000000   0.000000   0.000000
   18             0.038232   0.000000   0.000000   0.000000   0.000000
   19             0.042108   0.000000   0.000000   0.000000   0.000000
   20             0.042108   0.000000   0.000000   0.000000   0.000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C   1  S     1.99056     1.98501
              2  C   1  S     1.13043     1.03039
              3  C   1  X     0.93587     0.98120
              4  C   1  Y     0.95401     1.00659
              5  C   1  Z     0.99257     0.99161
              6  C   2  S     1.99056     1.98501
              7  C   2  S     1.13043     1.03039
              8  C   2  X     0.93587     0.98120
              9  C   2  Y     0.95401     1.00659
             10  C   2  Z     0.99257     0.99161
             11  C   3  S     1.99071     1.98555
             12  C   3  S     1.14359     1.02820
             13  C   3  X     0.96032     1.01345
             14  C   3  Y     0.98322     1.01655
             15  C   3  Z     1.00174     1.00208
             16  C   4  S     1.99071     1.98555
             17  C   4  S     1.14359     1.02820
             18  C   4  X     0.96032     1.01345
             19  C   4  Y     0.98322     1.01655
             20  C   4  Z     1.00174     1.00208
             21  C   5  S     1.99068     1.98550
             22  C   5  S     1.14144     1.02580
             23  C   5  X     0.97104     1.01727
             24  C   5  Y     0.97596     1.01604
             25  C   5  Z     1.00134     1.00176
             26  C   6  S     1.99068     1.98550
             27  C   6  S     1.14144     1.02580
             28  C   6  X     0.97104     1.01727
             29  C   6  Y     0.97596     1.01604
             30  C   6  Z     1.00134     1.00176
             31  H   7  S     0.91950     0.95654
             32  H   8  S     0.91950     0.95654
             33  H   9  S     0.91784     0.95472
             34  H  10  S     0.91784     0.95472
             35  C  11  S     1.99084     1.98566
             36  C  11  S     1.14956     1.03286
             37  C  11  X     0.94274     0.99332
             38  C  11  Y     0.99839     1.03136
             39  C  11  Z     0.99684     0.99620
             40  C  12  S     1.99084     1.98566
             41  C  12  S     1.14956     1.03286
             42  C  12  X     0.94274     0.99332
             43  C  12  Y     0.99839     1.03136
             44  C  12  Z     0.99684     0.99620
             45  H  13  S     0.92018     0.95724
             46  H  14  S     0.92018     0.95724
             47  C  15  S     1.99091     1.98600
             48  C  15  S     1.16234     1.02931
             49  C  15  X     0.99929     1.03696
             50  C  15  Y     1.00253     1.03664
             51  C  15  Z     1.00752     1.00835
             52  C  16  S     1.99091     1.98600
             53  C  16  S     1.16234     1.02931
             54  C  16  X     0.99929     1.03696
             55  C  16  Y     1.00253     1.03664
             56  C  16  Z     1.00752     1.00835
             57  H  17  S     0.92051     0.95482
             58  H  18  S     0.92051     0.95482
             59  H  19  S     0.91754     0.95302
             60  H  20  S     0.91754     0.95302

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

             1           2           3           4           5

    1    4.7677184
    2   -0.0114171   4.7677184
    3    0.4991039  -0.0290858   4.8056438
    4   -0.0290858   0.4991039  -0.0131433   4.8056438
    5   -0.0289027   0.4983028   0.5155525  -0.0333685   4.8013729
    6    0.4983028  -0.0289027  -0.0333685   0.5155525  -0.0124876
    7   -0.0265386   0.0015313   0.3927401   0.0000521  -0.0264648
    8    0.0015313  -0.0265386   0.0000521   0.3927401   0.0015578
    9    0.0015296  -0.0256272  -0.0265900   0.0015592   0.3926186
   10   -0.0256272   0.0015296   0.0015592  -0.0265900   0.0000435
   11    0.0000187   0.4109611   0.0008656  -0.0302333  -0.0251113
   12    0.4109611   0.0000187  -0.0302333   0.0008656   0.0009456
   13   -0.0000008  -0.0267762  -0.0000200  -0.0042721   0.0011739
   14   -0.0267762  -0.0000008  -0.0042721  -0.0000200   0.0000241
   15    0.0000001  -0.0248006   0.0000165   0.0007686  -0.0042539
   16   -0.0248006   0.0000001   0.0007686   0.0000165  -0.0000086
   17   -0.0000003  -0.0040715  -0.0000155   0.0000172  -0.0005553
   18   -0.0040715  -0.0000003   0.0000172  -0.0000155  -0.0000005
   19    0.0000000   0.0015018   0.0000002  -0.0000186   0.0000177
   20    0.0015018   0.0000000  -0.0000186   0.0000002   0.0000001

             6           7           8           9          10

    6    4.8013729
    7    0.0015578   0.5845084
    8   -0.0264648   0.0000025   0.5845084
    9    0.0000435  -0.0044282  -0.0000407   0.5822887
   10    0.3926186  -0.0000407  -0.0044282   0.0000025   0.5822887
   11    0.0009456  -0.0000169  -0.0044803  -0.0035001  -0.0000180
   12   -0.0251113  -0.0044803  -0.0000169  -0.0000180  -0.0035001
   13    0.0000241   0.0000004   0.0010353   0.0000258  -0.0000019
   14    0.0011739   0.0010353   0.0000004  -0.0000019   0.0000258
   15   -0.0000086   0.0000001   0.0000395  -0.0006138   0.0000001
   16   -0.0042539   0.0000395   0.0000001   0.0000001  -0.0006138
   17   -0.0000005   0.0000027   0.0000013   0.0006091   0.0000000
   18   -0.0005553   0.0000013   0.0000027   0.0000000   0.0006091
   19    0.0000001   0.0000000  -0.0000032  -0.0000220   0.0000000
   20    0.0000177  -0.0000032   0.0000000   0.0000000  -0.0000220

            11          12          13          14          15

   11    4.7884554
   12    0.0000001   4.7884554
   13    0.3906557   0.0000000   0.5913653
   14    0.0000000   0.3906557   0.0000000   0.5913653
   15    0.5997655   0.0000000  -0.0293747   0.0000000   4.8391601
   16    0.0000000   0.5997655   0.0000000  -0.0293747   0.0000000
   17   -0.0247643   0.0000000   0.0023417   0.0000000   0.3897165
   18    0.0000000  -0.0247643   0.0000000   0.0023417   0.0000000
   19   -0.0251681   0.0000000  -0.0059994   0.0000000   0.3921748
   20    0.0000000  -0.0251681   0.0000000  -0.0059994   0.0000000

            16          17          18          19          20

   16    4.8391601
   17    0.0000000   0.5818038
   18    0.3897165   0.0000000   0.5818038
   19    0.0000000  -0.0245737   0.0000000   0.5796275
   20    0.3921748   0.0000000  -0.0245737   0.0000000   0.5796275

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.003447   -0.003447         5.994795    0.005205
    2 C             6.003447   -0.003447         5.994795    0.005205
    3 C             6.079572   -0.079572         6.045846   -0.045846
    4 C             6.079572   -0.079572         6.045846   -0.045846
    5 C             6.080456   -0.080456         6.046374   -0.046374
    6 C             6.080456   -0.080456         6.046374   -0.046374
    7 H             0.919499    0.080501         0.956537    0.043463
    8 H             0.919499    0.080501         0.956537    0.043463
    9 H             0.917835    0.082165         0.954722    0.045278
   10 H             0.917835    0.082165         0.954722    0.045278
   11 C             6.078376   -0.078376         6.039390   -0.039390
   12 C             6.078376   -0.078376         6.039390   -0.039390
   13 H             0.920177    0.079823         0.957241    0.042759
   14 H             0.920177    0.079823         0.957241    0.042759
   15 C             6.162590   -0.162590         6.097258   -0.097258
   16 C             6.162590   -0.162590         6.097258   -0.097258
   17 H             0.920511    0.079489         0.954823    0.045177
   18 H             0.920511    0.079489         0.954823    0.045177
   19 H             0.917537    0.082463         0.953015    0.046985
   20 H             0.917537    0.082463         0.953015    0.046985

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

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  2.823  0.099        1   3  1.396  1.374        1   6  1.395  1.376
    1  12  1.496  1.056        2   4  1.396  1.374        2   5  1.395  1.376
    2  11  1.496  1.056        3   4  2.755  0.101        3   5  1.382  1.464
    3   7  1.083  0.962        4   6  1.382  1.464        4   8  1.083  0.962
    5   6  2.767  0.105        5   9  1.081  0.960        6  10  1.081  0.960
   11  13  1.084  0.959       11  15  1.314  1.919       12  14  1.084  0.959
   12  16  1.314  1.919       15  17  1.080  0.966       15  19  1.081  0.969
   16  18  1.080  0.966       16  20  1.081  0.969

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.979       3.979       0.000
    2 C                 3.979       3.979       0.000
    3 C                 3.975       3.975       0.000
    4 C                 3.975       3.975       0.000
    5 C                 3.976       3.976       0.000
    6 C                 3.976       3.976       0.000
    7 H                 0.994       0.994       0.000
    8 H                 0.994       0.994       0.000
    9 H                 0.993       0.993       0.000
   10 H                 0.993       0.993       0.000
   11 C                 3.973       3.973       0.000
   12 C                 3.973       3.973       0.000
   13 H                 0.994       0.994       0.000
   14 H                 0.994       0.994       0.000
   15 C                 3.970       3.970       0.000
   16 C                 3.970       3.970       0.000
   17 H                 0.994       0.994       0.000
   18 H                 0.994       0.994       0.000
   19 H                 0.993       0.993       0.000
   20 H                 0.993       0.993       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        TIME:   STEP =      0.01 ,  TOTAL =       12.0 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =       11.8 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =    122.17%,  TOTAL =     101.80%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =       12.0 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =       11.8 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     101.80%

                    ------------------------------------
                    ADIABATIC TIME DEPENDENT DFT ENERGY
                    PROGRAM WRITTEN BY ALEX A. GRANOVSKY
                    ------------------------------------

 # CORE ORBITALS      =   10
 # OCCUPIED ORBITALS  =   25
 # MOLECULAR ORBITALS =   60
 # BASIS FUNCTIONS    =   60

 NUMBER OF TDDFT SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS     625

 REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING    4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   35213 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      1684 INTEGRALS, CPU TIME=        0.00
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =   92
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  789
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC = 1153
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 3921
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC = 4971
 II,JST,KST,LST =  9  1  1  1 NREC =         3 INTLOC = 1989
 II,JST,KST,LST = 10  1  1  1 NREC =         3 INTLOC = 4425
 II,JST,KST,LST = 11  1  1  1 NREC =         6 INTLOC = 3738
 II,JST,KST,LST = 12  1  1  1 NREC =         7 INTLOC = 3210
 II,JST,KST,LST = 13  1  1  1 NREC =        12 INTLOC = 3579
 II,JST,KST,LST = 14  1  1  1 NREC =        14 INTLOC = 2552
 II,JST,KST,LST = 15  1  1  1 NREC =        16 INTLOC = 2536
 II,JST,KST,LST = 16  1  1  1 NREC =        18 INTLOC = 3622
 II,JST,KST,LST = 17  1  1  1 NREC =        21 INTLOC =  878
 II,JST,KST,LST = 18  1  1  1 NREC =        23 INTLOC =   80
 II,JST,KST,LST = 19  1  1  1 NREC =        34 INTLOC = 1459
 II,JST,KST,LST = 20  1  1  1 NREC =        36 INTLOC = 2668
 II,JST,KST,LST = 21  1  1  1 NREC =        51 INTLOC = 2205
 II,JST,KST,LST = 22  1  1  1 NREC =        56 INTLOC = 1476
 II,JST,KST,LST = 23  1  1  1 NREC =        61 INTLOC = 2153
 II,JST,KST,LST = 24  1  1  1 NREC =        63 INTLOC = 4849
 II,JST,KST,LST = 25  1  1  1 NREC =        83 INTLOC = 1849
 II,JST,KST,LST = 26  1  1  1 NREC =        86 INTLOC = 1298
 II,JST,KST,LST = 27  1  1  1 NREC =       108 INTLOC = 1517
 II,JST,KST,LST = 28  1  1  1 NREC =       115 INTLOC = 4535
 II,JST,KST,LST = 29  1  1  1 NREC =       123 INTLOC = 3816
 II,JST,KST,LST = 30  1  1  1 NREC =       130 INTLOC = 3421
 SCHWARZ INEQUALITY TEST SKIPPED     44928 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =              683620
        137 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.45 ,  TOTAL =       12.4 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      0.45 ,  TOTAL =       12.2 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =    100.67%,  TOTAL =     101.76%

 (RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS...

 CPU        TIME:   STEP =      2.07 ,  TOTAL =       14.5 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      2.07 ,  TOTAL =       14.3 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =    100.08%,  TOTAL =     101.51%

 MIN MEMORY REQ. FOR TDDFT ENERGY FOCK-LIKE BUILDS =      7206 WORDS
 MEMORY REQ. FOR SINGLE BATCH BUILDS               =     72006 WORDS
 MEMORY AVAILABLE                                  =  19562320 WORDS

 SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED

 UNIT VECTOR GUESS AT TDDFT COEFICIENTS ...

 -------------------------------------------------------------------
 USING DAVIDSON ALGORITHM TO FIND TDDFT EIGENVALUES AND EIGENVECTORS
 -------------------------------------------------------------------

 NUMBER OF STATES REQUESTED =     5
 NUMBER OF GUESS VECTORS    =    10
 MAX. NUMB. OF EXPAN. VECS. =    80
 MAX. NUMB. OF ITERATIONS   =    50
 CONVERGENCE CRITERION      =    3.0E-05

 STARTING DAVIDSON ITERATIONS

 STATE      ITERATION      ENERGY         RESIDUE NORM
   1            1     -382.0925890475     0.03332749
   2            1     -382.0681056142     0.25911161
   3            1     -382.0567001483     0.03311239
   4            1     -382.0158228337     0.01709976
   5            1     -382.0086877443     0.02853525

   1            2     -382.0939567918     0.01049048
   2            2     -382.0901277217     0.05181032
   3            2     -382.0579583119     0.01709348
   4            2     -382.0229226421     0.18360325
   5            2     -382.0161139422     0.00960163

   1            3     -382.0940498666     0.00327733
   2            3     -382.0914651939     0.01198474
   3            3     -382.0580904732     0.00464707
   4            3     -382.0396205474     0.01883233
   5            3     -382.0162459395     0.00763482

   1            4     -382.0940574288     0.00039144
   2            4     -382.0915551169     0.00128642
   3            4     -382.0581027436     0.00113979
   4            4     -382.0399183859     0.00508533
   5            4     -382.0162966201     0.00204439

   1            5     -382.0940575475     0.00005522
   2            5     -382.0915563690     0.00018678
   3            5     -382.0581035137     0.00013103
   4            5     -382.0399353056     0.00063940
   5            5     -382.0162995944     0.00037898

   1            6     -382.0940575497     0.00000492
   2            6     -382.0915563934     0.00001764
   3            6     -382.0581035291     0.00002339
   4            6     -382.0399356307     0.00008687
   5            6     -382.0162996989     0.00007948

   1            7     -382.0940575497     0.00000240
   2            7     -382.0915563936     0.00000647
   3            7     -382.0581035296     0.00000356
   4            7     -382.0399356365     0.00001285
   5            7     -382.0162997041     0.00001509

 ALL STATES CONVERGED IN    7 ITERATIONS

 CONVERGED STATE    1 ENERGY=     -382.0940575497
 CONVERGED STATE    2 ENERGY=     -382.0915563936
 CONVERGED STATE    3 ENERGY=     -382.0581035296
 CONVERGED STATE    4 ENERGY=     -382.0399356365
 CONVERGED STATE    5 ENERGY=     -382.0162997041


        --------------------------------------------------------
        RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)
        BASED  ADIABATIC TIME DEPENDENT DFT ENERGY CALCULATION
        --------------------------------------------------------

 PRINTING TDDFT COEFFICIENTS LARGER THAN  0.050000

 DFT REFERENCE ENERGY  =      -382.3004053879


 EXCITED STATE   1  ENERGY=      -382.0940575497  S = 0.0  SPACE SYM = BU  

          ----------------------------------------------
          EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
          FROM MO     TO MO
          ----------------------------------------------
            32         37                  -0.06801090
            37         32                  -0.01076586
            34         36                   0.73069058
            36         34                   0.00266856
            35         36                   0.28781676
            36         35                  -0.03082948
            35         37                  -0.61314451
            37         35                  -0.01874936
          ----------------------------------------------


 EXCITED STATE   2  ENERGY=      -382.0915563936  S = 0.0  SPACE SYM = BU  

          ----------------------------------------------
          EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
          FROM MO     TO MO
          ----------------------------------------------
            33         38                  -0.05737339
            38         33                  -0.02983942
            34         36                  -0.25113562
            36         34                   0.00267718
            34         37                   0.09551567
            37         34                   0.01516256
            35         36                   0.95208828
            36         35                  -0.10889283
            35         37                   0.15013612
            37         35                   0.00563629
          ----------------------------------------------


 EXCITED STATE   3  ENERGY=      -382.0581035296  S = 0.0  SPACE SYM = AG  

          ----------------------------------------------
          EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
          FROM MO     TO MO
          ----------------------------------------------
            33         36                   0.80694098
            36         33                  -0.01171261
            33         39                  -0.06742272
            39         33                  -0.00817309
            35         38                  -0.58555951
            38         35                  -0.01932894
          ----------------------------------------------


 EXCITED STATE   4  ENERGY=      -382.0399356365  S = 0.0  SPACE SYM = BU  

          ----------------------------------------------
          EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
          FROM MO     TO MO
          ----------------------------------------------
            32         37                  -0.21496056
            37         32                  -0.04066490
            34         36                   0.60224564
            36         34                  -0.07607414
            34         39                   0.16913446
            39         34                   0.03983716
            35         37                   0.75093538
            37         35                  -0.07316548
          ----------------------------------------------


 EXCITED STATE   5  ENERGY=      -382.0162997041  S = 0.0  SPACE SYM = AG  

          ----------------------------------------------
          EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
          FROM MO     TO MO
          ----------------------------------------------
            32         38                   0.05194719
            38         32                   0.00778050
            33         36                   0.17581465
            36         33                  -0.02511251
            33         37                  -0.83007054
            37         33                   0.00442788
            34         38                   0.46549686
            38         34                   0.00168895
            35         38                   0.24208518
            38         35                  -0.02439325
          ----------------------------------------------

 ------------------------------------------------------------------------------
                             TDDFT EXCITATION ENERGIES
 STATE       HARTREE        EV      KCAL/MOL       CM-1   NANOMETERS  OSC. STR.
 ------------------------------------------------------------------------------
  1BU     0.2063478382    5.6150    129.4852     45288.12     220.81  0.0740928
  1BU     0.2088489942    5.6831    131.0547     45837.06     218.16  0.7631668
  1AG     0.2423018583    6.5934    152.0467     53179.11     188.04  0.0000000
  1BU     0.2604697514    7.0877    163.4473     57166.50     174.93  0.1874340
  1AG     0.2841056838    7.7309    178.2790     62353.99     160.37  0.0000000


              Unrelaxed dipole moments and transition dipoles
               States                  <i|mu|j>     (e*bohr)
               i    j         x            y            z

               0    0    0.0000000    0.0000000    0.0000000
               0    1    0.7222458    0.1302380    0.0000000
               0    2    2.3408149    0.0426536    0.0000000
               0    3    0.0000000    0.0000000    0.0000000
               0    4    0.4059935    0.9563311    0.0000000
               0    5    0.0000000    0.0000000    0.0000000

               1    0    0.7222458    0.1302380    0.0000000
               1    1    0.0000000    0.0000000    0.0000000
               1    2    0.0000000    0.0000000    0.0000000
               1    3    1.7564791   -0.1724999    0.0000000
               1    4    0.0000000    0.0000000    0.0000000
               1    5    0.4514357   -0.1910184    0.0000000

               2    0    2.3408149    0.0426536    0.0000000
               2    1    0.0000000    0.0000000    0.0000000
               2    2    0.0000000    0.0000000    0.0000000
               2    3    5.9821607    0.1405384    0.0000000
               2    4    0.0000000    0.0000000    0.0000000
               2    5   -0.2103437    0.2331069    0.0000000

               3    0    0.0000000    0.0000000    0.0000000
               3    1    1.7564791   -0.1724999    0.0000000
               3    2    5.9821607    0.1405384    0.0000000
               3    3    0.0000000    0.0000000    0.0000000
               3    4    0.2937624   -0.7588882    0.0000000
               3    5    0.0000000    0.0000000    0.0000000

               4    0    0.4059935    0.9563311    0.0000000
               4    1    0.0000000    0.0000000    0.0000000
               4    2    0.0000000    0.0000000    0.0000000
               4    3    0.2937624   -0.7588882    0.0000000
               4    4    0.0000000    0.0000000    0.0000000
               4    5   -4.8770515    0.1489547    0.0000000

               5    0    0.0000000    0.0000000    0.0000000
               5    1    0.4514357   -0.1910184    0.0000000
               5    2   -0.2103437    0.2331069    0.0000000
               5    3    0.0000000    0.0000000    0.0000000
               5    4   -4.8770515    0.1489547    0.0000000
               5    5    0.0000000    0.0000000    0.0000000


 -TDDFT- ENERGY                TOOK    125.110 SECONDS

 TDDFT NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE    1 ARE
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9998
  1.9997 1.9997 1.9996 1.6866 1.3115 0.6886 0.3135 0.0004 0.0003 0.0003
  0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
 THERE ARE    68.9961 ELECTRONS IN PRINCIPAL TDDFT NATURAL ORBITALS.
 THERE ARE     1.0039 ELECTRONS IN SECONDARY TDDFT NATURAL ORBITALS.
 TDDFT NATURAL ORBITALS HAVE BEEN PUNCHED.

 ..... DONE WITH TDDFT ENERGY .....


 CPU        TIME:   STEP =    122.61 ,  TOTAL =      137.1 SECONDS (    2.3 MIN)
 WALL CLOCK TIME:   STEP =    122.63 ,  TOTAL =      136.9 SECONDS (    2.3 MIN)
 CPU UTILIZATION:   STEP =     99.98%,  TOTAL =     100.14%

     -------------------------------------------------------------
     TDDFT PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE    1
                    (USING THE UNRELAXED DENSITY)
     -------------------------------------------------------------


                   ------------------------------------------
                   properties for the Unrelaxed TDDFT density
                   ------------------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -1412.3866106986
                TWO ELECTRON ENERGY =     578.1665516422
           NUCLEAR REPULSION ENERGY =     452.1260015068
                                      ------------------
                       TOTAL ENERGY =    -382.0940575497

 ELECTRON-ELECTRON POTENTIAL ENERGY =     578.1665516422
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -1789.0902039544
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     452.1260015068
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -758.7976508054
               TOTAL KINETIC ENERGY =     376.7035932557
                 VIRIAL RATIO (V/T) =       2.0143095643

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.999567   0.999421   0.001005   0.001039   0.000037
    2             0.999567   0.999421   0.001005   0.001039   0.000037
    3            -0.000322  -0.000264   0.000081   0.000196   0.194012
    4            -0.000322  -0.000264   0.000081   0.000196   0.194012
    5            -0.000280  -0.000233   0.000053   0.000146   0.806488
    6            -0.000280  -0.000233   0.000053   0.000146   0.806488
    7             0.000002   0.000001   0.000000   0.000000  -0.000112
    8             0.000002   0.000001   0.000000   0.000000  -0.000112
    9             0.000002   0.000001   0.000000   0.000000  -0.000517
   10             0.000002   0.000001   0.000000   0.000000  -0.000517
   11             0.001030   0.001073   1.000632   1.000391   0.000092
   12             0.001030   0.001073   1.000632   1.000391   0.000092
   13             0.000001   0.000001  -0.000666  -0.000666   0.000000
   14             0.000001   0.000001  -0.000666  -0.000666   0.000000
   15             0.000000   0.000000  -0.001109  -0.001109   0.000001
   16             0.000000   0.000000  -0.001109  -0.001109   0.000001
   17             0.000000   0.000000   0.000002   0.000002   0.000000
   18             0.000000   0.000000   0.000002   0.000002   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            -0.000568  -0.000597   0.000128   0.000001   0.000001
    2            -0.000568  -0.000597   0.000128   0.000001   0.000001
    3             0.239479   0.806870   0.761244   0.000000   0.000001
    4             0.239479   0.806870   0.761244   0.000000   0.000001
    5             0.761698   0.194392   0.239060   0.000001   0.000001
    6             0.761698   0.194392   0.239060   0.000001   0.000001
    7            -0.000135  -0.000543  -0.000534   0.000000   0.000000
    8            -0.000135  -0.000543  -0.000534   0.000000   0.000000
    9            -0.000486  -0.000142  -0.000187   0.000000   0.000000
   10            -0.000486  -0.000142  -0.000187   0.000000   0.000000
   11             0.000012   0.000021   0.000288  -0.001109  -0.001109
   12             0.000012   0.000021   0.000288  -0.001109  -0.001109
   13             0.000000   0.000000  -0.000001   0.000001   0.000001
   14             0.000000   0.000000  -0.000001   0.000001   0.000001
   15             0.000000   0.000000   0.000001   1.002434   1.002433
   16             0.000000   0.000000   0.000001   1.002434   1.002433
   17             0.000000   0.000000   0.000000  -0.000664  -0.000664
   18             0.000000   0.000000   0.000000  -0.000664  -0.000664
   19             0.000000   0.000000   0.000000  -0.000665  -0.000665
   20             0.000000   0.000000   0.000000  -0.000665  -0.000665

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.316179   0.262558   0.058548   0.101611   0.233677
    2             0.316179   0.262558   0.058548   0.101611   0.233677
    3             0.277946   0.065483   0.052211   0.413122   0.092936
    4             0.277946   0.065483   0.052211   0.413122   0.092936
    5             0.277193   0.073922   0.047485   0.354626   0.148057
    6             0.277193   0.073922   0.047485   0.354626   0.148057
    7             0.017566   0.005623   0.002769   0.063731   0.005966
    8             0.017566   0.005623   0.002769   0.063731   0.005966
    9             0.017645   0.007504   0.001152   0.052923   0.016350
   10             0.017645   0.007504   0.001152   0.052923   0.016350
   11             0.066888   0.323636   0.362504   0.006145   0.153503
   12             0.066888   0.323636   0.362504   0.006145   0.153503
   13             0.005461   0.034839   0.040557   0.000816   0.008236
   14             0.005461   0.034839   0.040557   0.000816   0.008236
   15             0.018517   0.192137   0.357813   0.004961   0.262464
   16             0.018517   0.192137   0.357813   0.004961   0.262464
   17             0.001726   0.018912   0.037684   0.001562   0.032450
   18             0.001726   0.018912   0.037684   0.001562   0.032450
   19             0.000879   0.015386   0.039278   0.000502   0.046360
   20             0.000879   0.015386   0.039278   0.000502   0.046360

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.200538   0.230739   0.084607   0.126474   0.091431
    2             0.200538   0.230739   0.084607   0.126474   0.091431
    3             0.136928   0.275307   0.043602   0.172292   0.140377
    4             0.136928   0.275307   0.043602   0.172292   0.140377
    5             0.161330   0.226998   0.045186   0.238617   0.090685
    6             0.161330   0.226998   0.045186   0.238617   0.090685
    7             0.003315   0.124717   0.007849   0.041414   0.058605
    8             0.003315   0.124717   0.007849   0.041414   0.058605
    9             0.057661   0.023684   0.010794   0.116857   0.025553
   10             0.057661   0.023684   0.010794   0.116857   0.025553
   11             0.170678   0.043022   0.260260   0.078297   0.204989
   12             0.170678   0.043022   0.260260   0.078297   0.204989
   13             0.032897   0.004477   0.122435   0.043960   0.080380
   14             0.032897   0.004477   0.122435   0.043960   0.080380
   15             0.145753   0.046084   0.247902   0.109994   0.190003
   16             0.145753   0.046084   0.247902   0.109994   0.190003
   17             0.049103   0.002519   0.112399   0.033476   0.117268
   18             0.049103   0.002519   0.112399   0.033476   0.117268
   19             0.041796   0.022453   0.064967   0.038619   0.000710
   20             0.041796   0.022453   0.064967   0.038619   0.000710

                     21         22         23         24         25

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.130580   0.113282   0.214185   0.008637   0.041156
    2             0.130580   0.113282   0.214185   0.008637   0.041156
    3             0.127052   0.220081   0.045403   0.028495   0.353091
    4             0.127052   0.220081   0.045403   0.028495   0.353091
    5             0.097246   0.182383   0.215112   0.067983   0.255849
    6             0.097246   0.182383   0.215112   0.067983   0.255849
    7             0.022864   0.161334   0.008645   0.000119   0.175035
    8             0.022864   0.161334   0.008645   0.000119   0.175035
    9             0.007236   0.152060   0.066393   0.035428   0.130247
   10             0.007236   0.152060   0.066393   0.035428   0.130247
   11             0.208027   0.063119   0.097815   0.224896   0.015218
   12             0.208027   0.063119   0.097815   0.224896   0.015218
   13             0.073374   0.003135   0.000291   0.066117   0.000072
   14             0.073374   0.003135   0.000291   0.066117   0.000072
   15             0.206334   0.073286   0.199674   0.366123   0.020616
   16             0.206334   0.073286   0.199674   0.366123   0.020616
   17             0.012574   0.012345   0.128069   0.000697   0.008518
   18             0.012574   0.012345   0.128069   0.000697   0.008518
   19             0.114714   0.018974   0.024414   0.201505   0.000197
   20             0.114714   0.018974   0.024414   0.201505   0.000197

                     26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.154521   0.029826   0.342673   0.174504   0.235102
    2             0.154521   0.029826   0.342673   0.174504   0.235102
    3             0.165455   0.102563   0.272932   0.015349   0.235836
    4             0.165455   0.102563   0.272932   0.015349   0.235836
    5             0.124006   0.069727   0.271846   0.046647   0.163221
    6             0.124006   0.069727   0.271846   0.046647   0.163221
    7             0.001198   0.062425   0.000000   0.004107   0.031232
    8             0.001198   0.062425   0.000000   0.004107   0.031232
    9             0.007118   0.000014   0.000000   0.004572   0.179904
   10             0.007118   0.000014   0.000000   0.004572   0.179904
   11             0.208303   0.148257   0.087315   0.199993   0.091237
   12             0.208303   0.148257   0.087315   0.199993   0.091237
   13             0.062024   0.101609   0.000000   0.155162   0.000000
   14             0.062024   0.101609   0.000000   0.155162   0.000000
   15             0.205578   0.255121   0.025234   0.162982   0.042104
   16             0.205578   0.255121   0.025234   0.162982   0.042104
   17             0.009191   0.179643   0.000000   0.124955   0.000513
   18             0.009191   0.179643   0.000000   0.124955   0.000513
   19             0.062605   0.050816   0.000000   0.111728   0.020853
   20             0.062605   0.050816   0.000000   0.111728   0.020853

                     31         32         33         34         35

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.202689   0.316932   0.000781   0.000079   0.332102
    2             0.202689   0.316932   0.000781   0.000079   0.332102
    3             0.113008   0.045948   0.072963   0.506247   0.103652
    4             0.113008   0.045948   0.072963   0.506247   0.103652
    5             0.191519   0.047527   0.070823   0.493498   0.117645
    6             0.191519   0.047527   0.070823   0.493498   0.117645
    7             0.122304   0.000000   0.000000   0.000000   0.000000
    8             0.122304   0.000000   0.000000   0.000000   0.000000
    9             0.006069   0.000000   0.000000   0.000000   0.000000
   10             0.006069   0.000000   0.000000   0.000000   0.000000
   11             0.153434   0.381840   0.419850   0.000006   0.107824
   12             0.153434   0.381840   0.419850   0.000006   0.107824
   13             0.085662   0.000000   0.000000   0.000000   0.000000
   14             0.085662   0.000000   0.000000   0.000000   0.000000
   15             0.044975   0.207754   0.435583   0.000169   0.338776
   16             0.044975   0.207754   0.435583   0.000169   0.338776
   17             0.038232   0.000000   0.000000   0.000000   0.000000
   18             0.038232   0.000000   0.000000   0.000000   0.000000
   19             0.042108   0.000000   0.000000   0.000000   0.000000
   20             0.042108   0.000000   0.000000   0.000000   0.000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C   1  S     1.99056     1.98501
              2  C   1  S     1.13044     1.03041
              3  C   1  X     0.93585     0.98118
              4  C   1  Y     0.95404     1.00661
              5  C   1  Z     1.01004     1.00917
              6  C   2  S     1.99056     1.98501
              7  C   2  S     1.13044     1.03041
              8  C   2  X     0.93585     0.98118
              9  C   2  Y     0.95404     1.00661
             10  C   2  Z     1.01004     1.00917
             11  C   3  S     1.99071     1.98555
             12  C   3  S     1.14361     1.02823
             13  C   3  X     0.96027     1.01340
             14  C   3  Y     0.98321     1.01654
             15  C   3  Z     0.89570     0.89601
             16  C   4  S     1.99071     1.98555
             17  C   4  S     1.14361     1.02823
             18  C   4  X     0.96027     1.01340
             19  C   4  Y     0.98321     1.01654
             20  C   4  Z     0.89570     0.89601
             21  C   5  S     1.99068     1.98550
             22  C   5  S     1.14144     1.02581
             23  C   5  X     0.97103     1.01726
             24  C   5  Y     0.97598     1.01606
             25  C   5  Z     1.05224     1.05256
             26  C   6  S     1.99068     1.98550
             27  C   6  S     1.14144     1.02581
             28  C   6  X     0.97103     1.01726
             29  C   6  Y     0.97598     1.01606
             30  C   6  Z     1.05224     1.05256
             31  H   7  S     0.91947     0.95651
             32  H   8  S     0.91947     0.95651
             33  H   9  S     0.91785     0.95473
             34  H  10  S     0.91785     0.95473
             35  C  11  S     1.99084     1.98566
             36  C  11  S     1.14958     1.03288
             37  C  11  X     0.94274     0.99332
             38  C  11  Y     0.99839     1.03135
             39  C  11  Z     1.00947     1.00895
             40  C  12  S     1.99084     1.98566
             41  C  12  S     1.14958     1.03288
             42  C  12  X     0.94274     0.99332
             43  C  12  Y     0.99839     1.03135
             44  C  12  Z     1.00947     1.00895
             45  H  13  S     0.92018     0.95724
             46  H  14  S     0.92018     0.95724
             47  C  15  S     1.99091     1.98600
             48  C  15  S     1.16233     1.02931
             49  C  15  X     0.99929     1.03696
             50  C  15  Y     1.00253     1.03664
             51  C  15  Z     1.03255     1.03331
             52  C  16  S     1.99091     1.98600
             53  C  16  S     1.16233     1.02931
             54  C  16  X     0.99929     1.03696
             55  C  16  Y     1.00253     1.03664
             56  C  16  Z     1.03255     1.03331
             57  H  17  S     0.92052     0.95483
             58  H  18  S     0.92052     0.95483
             59  H  19  S     0.91754     0.95302
             60  H  20  S     0.91754     0.95302

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

             1           2           3           4           5

    1    4.8202239
    2   -0.0093680   4.8202239
    3    0.4733173  -0.0280582   4.7585219
    4   -0.0280582   0.4733173  -0.0097547   4.7585219
    5   -0.0314189   0.4709962   0.4773499  -0.0333794   4.9175754
    6    0.4709962  -0.0314189  -0.0333794   0.4773499  -0.0090612
    7   -0.0265511   0.0015310   0.3927159   0.0000520  -0.0264681
    8    0.0015310  -0.0265511   0.0000520   0.3927159   0.0015575
    9    0.0015279  -0.0256277  -0.0265874   0.0015590   0.3925831
   10   -0.0256277   0.0015279   0.0015590  -0.0265874   0.0000435
   11    0.0000217   0.4295120   0.0008380  -0.0296289  -0.0263099
   12    0.4295120   0.0000217  -0.0296289   0.0008380   0.0009054
   13   -0.0000008  -0.0267773  -0.0000200  -0.0042706   0.0011738
   14   -0.0267773  -0.0000008  -0.0042706  -0.0000200   0.0000241
   15   -0.0000005  -0.0258187   0.0000133   0.0008375  -0.0036523
   16   -0.0258187  -0.0000005   0.0008375   0.0000133  -0.0000075
   17   -0.0000003  -0.0040714  -0.0000155   0.0000171  -0.0005560
   18   -0.0040714  -0.0000003   0.0000171  -0.0000155  -0.0000005
   19    0.0000000   0.0015017   0.0000002  -0.0000186   0.0000177
   20    0.0015017   0.0000000  -0.0000186   0.0000002   0.0000001

             6           7           8           9          10

    6    4.9175754
    7    0.0015575   0.5845166
    8   -0.0264681   0.0000025   0.5845166
    9    0.0000435  -0.0044255  -0.0000407   0.5823314
   10    0.3925831  -0.0000407  -0.0044255   0.0000025   0.5823314
   11    0.0009054  -0.0000169  -0.0044794  -0.0034993  -0.0000180
   12   -0.0263099  -0.0044794  -0.0000169  -0.0000180  -0.0034993
   13    0.0000241   0.0000004   0.0010362   0.0000258  -0.0000019
   14    0.0011738   0.0010362   0.0000004  -0.0000019   0.0000258
   15   -0.0000075   0.0000001   0.0000394  -0.0006150   0.0000001
   16   -0.0036523   0.0000394   0.0000001   0.0000001  -0.0006150
   17   -0.0000005   0.0000027   0.0000013   0.0006112   0.0000000
   18   -0.0005560   0.0000013   0.0000027   0.0000000   0.0006112
   19    0.0000001   0.0000000  -0.0000032  -0.0000220   0.0000000
   20    0.0000177  -0.0000032   0.0000000   0.0000000  -0.0000220

            11          12          13          14          15

   11    4.8066882
   12    0.0000001   4.8066882
   13    0.3906273   0.0000000   0.5913890
   14    0.0000000   0.3906273   0.0000000   0.5913890
   15    0.5763222   0.0000000  -0.0293692   0.0000000   4.8881287
   16    0.0000000   0.5763222   0.0000000  -0.0293692   0.0000000
   17   -0.0247662   0.0000000   0.0023416   0.0000000   0.3896348
   18    0.0000000  -0.0247662   0.0000000   0.0023416   0.0000000
   19   -0.0251686   0.0000000  -0.0059992   0.0000000   0.3921030
   20    0.0000000  -0.0251686   0.0000000  -0.0059992   0.0000000

            16          17          18          19          20

   16    4.8881287
   17    0.0000000   0.5818904
   18    0.3896348   0.0000000   0.5818904
   19    0.0000000  -0.0245733   0.0000000   0.5797041
   20    0.3921030   0.0000000  -0.0245733   0.0000000   0.5797041

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.020939   -0.020939         6.012376   -0.012376
    2 C             6.020939   -0.020939         6.012376   -0.012376
    3 C             5.973489    0.026511         5.939729    0.060271
    4 C             5.973489    0.026511         5.939729    0.060271
    5 C             6.131373   -0.131373         6.097193   -0.097193
    6 C             6.131373   -0.131373         6.097193   -0.097193
    7 H             0.919471    0.080529         0.956510    0.043490
    8 H             0.919471    0.080529         0.956510    0.043490
    9 H             0.917847    0.082153         0.954732    0.045268
   10 H             0.917847    0.082153         0.954732    0.045268
   11 C             6.091028   -0.091028         6.052154   -0.052154
   12 C             6.091028   -0.091028         6.052154   -0.052154
   13 H             0.920179    0.079821         0.957243    0.042757
   14 H             0.920179    0.079821         0.957243    0.042757
   15 C             6.187616   -0.187616         6.122217   -0.122217
   16 C             6.187616   -0.187616         6.122217   -0.122217
   17 H             0.920516    0.079484         0.954827    0.045173
   18 H             0.920516    0.079484         0.954827    0.045173
   19 H             0.917542    0.082458         0.953019    0.046981
   20 H             0.917542    0.082458         0.953019    0.046981

          -------------------------------
          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   3  1.396  1.236        1   6  1.395  1.255        1  12  1.496  1.125
    2   4  1.396  1.236        2   5  1.395  1.255        2  11  1.496  1.125
    3   5  1.382  1.261        3   7  1.083  0.962        4   6  1.382  1.261
    4   8  1.083  0.962        5   9  1.081  0.960        6  10  1.081  0.960
   11  13  1.084  0.959       11  15  1.314  1.761       12  14  1.084  0.959
   12  16  1.314  1.761       15  17  1.080  0.966       15  19  1.081  0.969
   16  18  1.080  0.966       16  20  1.081  0.969

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.979       3.694       0.285
    2 C                 3.979       3.694       0.285
    3 C                 3.964       3.526       0.438
    4 C                 3.964       3.526       0.438
    5 C                 3.973       3.551       0.422
    6 C                 3.973       3.551       0.422
    7 H                 0.994       0.993       0.000
    8 H                 0.994       0.993       0.000
    9 H                 0.993       0.993       0.000
   10 H                 0.993       0.993       0.000
   11 C                 3.973       3.908       0.064
   12 C                 3.973       3.908       0.064
   13 H                 0.994       0.994       0.000
   14 H                 0.994       0.994       0.000
   15 C                 3.969       3.743       0.226
   16 C                 3.969       3.743       0.226
   17 H                 0.994       0.994       0.000
   18 H                 0.994       0.994       0.000
   19 H                 0.993       0.993       0.000
   20 H                 0.993       0.993       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        TIME:   STEP =      0.01 ,  TOTAL =      137.1 SECONDS (    2.3 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =      136.9 SECONDS (    2.3 MIN)
 CPU UTILIZATION:   STEP =    124.25%,  TOTAL =     100.14%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.01 ,  TOTAL =      137.1 SECONDS (    2.3 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =      136.9 SECONDS (    2.3 MIN)
 CPU UTILIZATION:   STEP =   1426.53%,  TOTAL =     100.15%
      509686 WORDS OF    DYNAMIC MEMORY USED
      138878 BYTES OF    HEAP MEMORY    USED,       81271 BYTES REMAIN IN USE
 EXECUTION OF FIREFLY TERMINATED NORMALLY 20:37:08  9-MAY-2014