/usr/share/viewmol/examples/gamess/c10h8n2.out

Account Balance for 'dzung', last update Tue Feb 28 01:17:36 1995

  Group Name	    Group ID	      User Balance	     Group Balance
  ==========	    ========	      ============	     =============
        xumy	        7049	       249.7883500	       249.7883500
----- GAMESS execution script -----
This job is running on host r23n02.tc.cornell.edu at Tue Feb 28 13:00:19 EST 1995
1         ******************************************************
          *            GAMESS VERSION = 17 NOV 1994            *
          *             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)        *
          ****************** IBM (AIX) VERSION *****************

 PARALLEL VERSION RUNNING WITH   8 PROCESSORS

 EXECUTION OF GAMESS BEGUN 12:01:02 CST 28-FEB-1995

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $contrl coord=cart units=angs scftyp=rhf runtyp=optimize                       
 INPUT CARD> $end                                                                           
 INPUT CARD> $scf dirscf=.true. $end                                                        
 INPUT CARD> $basis gbasis=N31 ngauss=6 ndfunc=1 $end                                       
 INPUT CARD> $data                                                                          
 INPUT CARD>C10H8N2
 INPUT CARD>CNV 2                                                                           
 INPUT CARD>                                                                                
 INPUT CARD>C             6         .0000000000         .0000000000         .7649929348     
 INPUT CARD>C             6         .0000000000        1.2176233490        1.5074812468     
 INPUT CARD>C             6         .0000000000        1.2247507900        2.8909420938     
 INPUT CARD>C             6         .0000000000         .0000000000        3.5943441548     
 INPUT CARD>C             6         .0000000000       -1.2247507900        2.8909420938     
 INPUT CARD>C             6         .0000000000       -1.2176233490        1.5074812468     
 INPUT CARD>C             6         .0000000000         .0000000000        -.7829772952     
 INPUT CARD>N             7       -1.2293443560         .0000000000       -1.4810332152     
 INPUT CARD>C             6       -1.2052284220         .0000000000       -2.7916900692     
 INPUT CARD>C             6         .0000000000         .0000000000       -3.5224768032     
 INPUT CARD>C             6        1.2052284220         .0000000000       -2.7916900692     
 INPUT CARD>N             7        1.2293443560         .0000000000       -1.4810332152     
 INPUT CARD>H             1         .0000000000        2.1577111660         .9260295098     
 INPUT CARD>H             1         .0000000000        2.1846798040        3.4453962588     
 INPUT CARD>H             1         .0000000000         .0000000000        4.7021841368     
 INPUT CARD>H             1         .0000000000       -2.1846798040        3.4453962588     
 INPUT CARD>H             1         .0000000000       -2.1577111660         .9260295098     
 INPUT CARD>H             1       -2.1954974890         .0000000000       -3.2895604912     
 INPUT CARD>H             1         .0000000000         .0000000000       -4.6261500202     
 INPUT CARD>H             1        2.1954974890         .0000000000       -3.2895604912     
 INPUT CARD> $end                                                                           
     750000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=N31          IGAUSS=       6      POLAR=POPLE   
     NDFUNC=       1     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F


     RUN TITLE
     ---------
 C10H8N2

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

 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 IXX=  1003.809   IYY=  1000.124   IZZ=   177.491

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0      .0000000000         .0000000000        1.4457788471
 C           6.0      .0000000000       -2.3009744859        2.8488783059
 C           6.0      .0000000000        2.3009744859        2.8488783059
 C           6.0      .0000000000       -2.3144433963        5.4632402214
 C           6.0      .0000000000        2.3144433963        5.4632402214
 C           6.0      .0000000000         .0000000000        6.7924773759
 C           6.0      .0000000000         .0000000000       -1.4794607247
 N           7.0     2.3231239774         .0000000000       -2.7985951377
 N           7.0    -2.3231239774         .0000000000       -2.7985951377
 C           6.0     2.2775514702         .0000000000       -5.2753774556
 C           6.0    -2.2775514702         .0000000000       -5.2753774556
 C           6.0      .0000000000         .0000000000       -6.6563641384
 H           1.0      .0000000000       -4.0774828644        1.7500938479
 H           1.0      .0000000000        4.0774828644        1.7500938479
 H           1.0      .0000000000       -4.1284462005        6.5110066660
 H           1.0      .0000000000        4.1284462005        6.5110066660
 H           1.0      .0000000000         .0000000000        8.8859913802
 H           1.0     4.1488886609         .0000000000       -6.2162161306
 H           1.0    -4.1488886609         .0000000000       -6.2162161306
 H           1.0      .0000000000         .0000000000       -8.7420040985

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.4261471 *    1.4261471 *    2.4535025 *    2.4535025 *    2.8293512 *    1.5479702 *  
  2  C               1.4261471 *     .0000000      2.4352467 *    1.3834792 *    2.8069833 *    2.4161133 *    2.5939944 *  
  3  C               1.4261471 *    2.4352467 *     .0000000      2.8069833 *    1.3834792 *    2.4161133 *    2.5939944 *  
  4  C               2.4535025 *    1.3834792 *    2.8069833 *     .0000000      2.4495016 *    1.4123700 *    3.8726862    
  5  C               2.4535025 *    2.8069833 *    1.3834792 *    2.4495016 *     .0000000      1.4123700 *    3.8726862    
  6  C               2.8293512 *    2.4161133 *    2.4161133 *    1.4123700 *    1.4123700 *     .0000000      4.3773214    
  7  C               1.5479702 *    2.5939944 *    2.5939944 *    3.8726862      3.8726862      4.3773214       .0000000    
  8  N               2.5604533 *    3.4532757      3.4532757      4.7037719      4.7037719      5.2221397      1.4137078 *  
  9  N               2.5604533 *    3.4532757      3.4532757      4.7037719      4.7037719      5.2221397      1.4137078 *  
 10  C               3.7553388      4.6279646      4.6279646      5.9367414      5.9367414      6.4987698      2.3425419 *  
 11  C               3.7553388      4.6279646      4.6279646      5.9367414      5.9367414      6.4987698      2.3425419 *  
 12  C               4.2874697      5.1752376      5.1752376      6.5293152      6.5293152      7.1168210      2.7394995 *  
 13  H               2.1637121 *    1.1053738 *    3.4250502      2.1751544 *    3.9117682      3.4315624      2.7525301 *  
 14  H               2.1637121 *    3.4250502      1.1053738 *    3.9117682      2.1751544 *    3.4315624      2.7525301 *  
 15  H               3.4579456      2.1658053 *    3.9155052      1.1085500 *    3.4542201      2.1897514 *    4.7594084    
 16  H               3.4579456      3.9155052      2.1658053 *    3.4542201      1.1085500 *    2.1897514 *    4.7594084    
 17  H               3.9371912      3.4188789      3.4188789      2.1864611 *    2.1864611 *    1.1078400 *    5.4851614    
 18  H               4.6108148      5.4142798      5.4142798      6.6722437      6.6722437      7.2255347      3.3321417    
 19  H               4.6108148      5.4142798      5.4142798      6.6722437      6.6722437      7.2255347      3.3321417    
 20  H               5.3911430      6.2533222      6.2533222      7.6162122      7.6162122      8.2204942      3.8431727    

                    N              N              C              C              C              H              H         

  1  C               2.5604533 *    2.5604533 *    3.7553388      3.7553388      4.2874697      2.1637121 *    2.1637121 *  
  2  C               3.4532757      3.4532757      4.6279646      4.6279646      5.1752376      1.1053738 *    3.4250502    
  3  C               3.4532757      3.4532757      4.6279646      4.6279646      5.1752376      3.4250502      1.1053738 *  
  4  C               4.7037719      4.7037719      5.9367414      5.9367414      6.5293152      2.1751544 *    3.9117682    
  5  C               4.7037719      4.7037719      5.9367414      5.9367414      6.5293152      3.9117682      2.1751544 *  
  6  C               5.2221397      5.2221397      6.4987698      6.4987698      7.1168210      3.4315624      3.4315624    
  7  C               1.4137078 *    1.4137078 *    2.3425419 *    2.3425419 *    2.7394995 *    2.7525301 *    2.7525301 *  
  8  N                .0000000      2.4586887 *    1.3108787 *    2.7649532 *    2.3830190 *    3.4584615      3.4584615    
  9  N               2.4586887 *     .0000000      2.7649532 *    1.3108787 *    2.3830190 *    3.4584615      3.4584615    
 10  C               1.3108787 *    2.7649532 *     .0000000      2.4104568 *    1.4094768 *    4.4642728      4.4642728    
 11  C               2.7649532 *    1.3108787 *    2.4104568 *     .0000000      1.4094768 *    4.4642728      4.4642728    
 12  C               2.3830190 *    2.3830190 *    1.4094768 *    1.4094768 *     .0000000      4.9441810      4.9441810    
 13  H               3.4584615      3.4584615      4.4642728      4.4642728      4.9441810       .0000000      4.3154223    
 14  H               3.4584615      3.4584615      4.4642728      4.4642728      4.9441810      4.3154223       .0000000    
 15  H               5.5275511      5.5275511      6.7176370      6.7176370      7.3023339      2.5195111 *    5.0203155    
 16  H               5.5275511      5.5275511      6.7176370      6.7176370      7.3023339      5.0203155      2.5195111 *  
 17  H               6.3042418      6.3042418      7.5901730      7.5901730      8.2246609      4.3491449      4.3491449    
 18  H               2.0504201 *    3.8730237      1.1083807 *    3.4369771      2.2078178 *    5.2198779      5.2198779    
 19  H               3.8730237      2.0504201 *    3.4369771      1.1083807 *    2.2078178 *    5.2198779      5.2198779    
 20  H               3.3768398      3.3768398      2.1949530 *    2.1949530 *    1.1036732 *    5.9567118      5.9567118    

                    H              H              H              H              H              H         

  1  C               3.4579456      3.4579456      3.9371912      4.6108148      4.6108148      5.3911430    
  2  C               2.1658053 *    3.9155052      3.4188789      5.4142798      5.4142798      6.2533222    
  3  C               3.9155052      2.1658053 *    3.4188789      5.4142798      5.4142798      6.2533222    
  4  C               1.1085500 *    3.4542201      2.1864611 *    6.6722437      6.6722437      7.6162122    
  5  C               3.4542201      1.1085500 *    2.1864611 *    6.6722437      6.6722437      7.6162122    
  6  C               2.1897514 *    2.1897514 *    1.1078400 *    7.2255347      7.2255347      8.2204942    
  7  C               4.7594084      4.7594084      5.4851614      3.3321417      3.3321417      3.8431727    
  8  N               5.5275511      5.5275511      6.3042418      2.0504201 *    3.8730237      3.3768398    
  9  N               5.5275511      5.5275511      6.3042418      3.8730237      2.0504201 *    3.3768398    
 10  C               6.7176370      6.7176370      7.5901730      1.1083807 *    3.4369771      2.1949530 *  
 11  C               6.7176370      6.7176370      7.5901730      3.4369771      1.1083807 *    2.1949530 *  
 12  C               7.3023339      7.3023339      8.2246609      2.2078178 *    2.2078178 *    1.1036732 *  
 13  H               2.5195111 *    5.0203155      4.3491449      5.2198779      5.2198779      5.9567118    
 14  H               5.0203155      2.5195111 *    4.3491449      5.2198779      5.2198779      5.9567118    
 15  H                .0000000      4.3693596      2.5203852 *    7.4130073      7.4130073      8.3619785    
 16  H               4.3693596       .0000000      2.5203852 *    7.4130073      7.4130073      8.3619785    
 17  H               2.5203852 *    2.5203852 *     .0000000      8.2878339      8.2878339      9.3283342    
 18  H               7.4130073      7.4130073      8.2878339       .0000000      4.3909950      2.5703464 *  
 19  H               7.4130073      7.4130073      8.2878339      4.3909950       .0000000      2.5703464 *  
 20  H               8.3619785      8.3619785      9.3283342      2.5703464 *    2.5703464 *     .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         

   1   S    1    3047.524880     .536345 (   .001835) 
   1   S    2     457.369518     .989452 (   .014037) 
   1   S    3     103.948685    1.597283 (   .068843) 
   1   S    4      29.210155    2.079187 (   .232184) 
   1   S    5       9.286663    1.774174 (   .467941) 
   1   S    6       3.163927     .612580 (   .362312) 

   2   L    7       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
   2   L    8       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
   2   L    9        .544249     .516390 (  1.143456)      .495953 (   .744308) 

   3   L   10        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

   4   D   11        .800000    1.113825 (  1.000000) 

 C         

   9   S   12    3047.524880     .536345 (   .001835) 
   9   S   13     457.369518     .989452 (   .014037) 
   9   S   14     103.948685    1.597283 (   .068843) 
   9   S   15      29.210155    2.079187 (   .232184) 
   9   S   16       9.286663    1.774174 (   .467941) 
   9   S   17       3.163927     .612580 (   .362312) 

  10   L   18       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
  10   L   19       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
  10   L   20        .544249     .516390 (  1.143456)      .495953 (   .744308) 

  11   L   21        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

  12   D   22        .800000    1.113825 (  1.000000) 

 C         

  17   S   23    3047.524880     .536345 (   .001835) 
  17   S   24     457.369518     .989452 (   .014037) 
  17   S   25     103.948685    1.597283 (   .068843) 
  17   S   26      29.210155    2.079187 (   .232184) 
  17   S   27       9.286663    1.774174 (   .467941) 
  17   S   28       3.163927     .612580 (   .362312) 

  18   L   29       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
  18   L   30       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
  18   L   31        .544249     .516390 (  1.143456)      .495953 (   .744308) 

  19   L   32        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

  20   D   33        .800000    1.113825 (  1.000000) 

 C         

  21   S   34    3047.524880     .536345 (   .001835) 
  21   S   35     457.369518     .989452 (   .014037) 
  21   S   36     103.948685    1.597283 (   .068843) 
  21   S   37      29.210155    2.079187 (   .232184) 
  21   S   38       9.286663    1.774174 (   .467941) 
  21   S   39       3.163927     .612580 (   .362312) 

  22   L   40       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
  22   L   41       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
  22   L   42        .544249     .516390 (  1.143456)      .495953 (   .744308) 

  23   L   43        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

  24   D   44        .800000    1.113825 (  1.000000) 

 C         

  25   S   45    3047.524880     .536345 (   .001835) 
  25   S   46     457.369518     .989452 (   .014037) 
  25   S   47     103.948685    1.597283 (   .068843) 
  25   S   48      29.210155    2.079187 (   .232184) 
  25   S   49       9.286663    1.774174 (   .467941) 
  25   S   50       3.163927     .612580 (   .362312) 

  26   L   51       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
  26   L   52       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
  26   L   53        .544249     .516390 (  1.143456)      .495953 (   .744308) 

  27   L   54        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

  28   D   55        .800000    1.113825 (  1.000000) 

 N         

  33   S   56    4173.511460     .678998 (   .001835) 
  33   S   57     627.457911    1.250431 (   .013995) 
  33   S   58     142.902093    2.020356 (   .068587) 
  33   S   59      40.234329    2.644212 (   .232241) 
  33   S   60      12.820213    2.265005 (   .469070) 
  33   S   61       4.390437     .779188 (   .360455) 

  34   L   62      11.626362    -.515875 (  -.114961)     2.068052 (   .067580) 
  34   L   63       2.716280    -.255023 (  -.169117)     1.610011 (   .323907) 
  34   L   64        .772218     .672735 (  1.145852)      .764490 (   .740895) 

  35   L   65        .212031     .222695 (  1.000000)      .205088 (  1.000000) 

  36   D   66        .800000    1.113825 (  1.000000) 

 C         

  41   S   67    3047.524880     .536345 (   .001835) 
  41   S   68     457.369518     .989452 (   .014037) 
  41   S   69     103.948685    1.597283 (   .068843) 
  41   S   70      29.210155    2.079187 (   .232184) 
  41   S   71       9.286663    1.774174 (   .467941) 
  41   S   72       3.163927     .612580 (   .362312) 

  42   L   73       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
  42   L   74       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
  42   L   75        .544249     .516390 (  1.143456)      .495953 (   .744308) 

  43   L   76        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

  44   D   77        .800000    1.113825 (  1.000000) 

 C         

  45   S   78    3047.524880     .536345 (   .001835) 
  45   S   79     457.369518     .989452 (   .014037) 
  45   S   80     103.948685    1.597283 (   .068843) 
  45   S   81      29.210155    2.079187 (   .232184) 
  45   S   82       9.286663    1.774174 (   .467941) 
  45   S   83       3.163927     .612580 (   .362312) 

  46   L   84       7.868272    -.399556 (  -.119332)     1.296082 (   .068999) 
  46   L   85       1.881289    -.184155 (  -.160854)      .993754 (   .316424) 
  46   L   86        .544249     .516390 (  1.143456)      .495953 (   .744308) 

  47   L   87        .168714     .187618 (  1.000000)      .154128 (  1.000000) 

  48   D   88        .800000    1.113825 (  1.000000) 

 H         

  51   S   89      18.731137     .214935 (   .033495) 
  51   S   90       2.825394     .364571 (   .234727) 
  51   S   91        .640122     .415051 (   .813757) 

  52   S   92        .161278     .181381 (  1.000000) 

 H         

  55   S   93      18.731137     .214935 (   .033495) 
  55   S   94       2.825394     .364571 (   .234727) 
  55   S   95        .640122     .415051 (   .813757) 

  56   S   96        .161278     .181381 (  1.000000) 

 H         

  57   S   97      18.731137     .214935 (   .033495) 
  57   S   98       2.825394     .364571 (   .234727) 
  57   S   99        .640122     .415051 (   .813757) 

  58   S  100        .161278     .181381 (  1.000000) 

 H         

  61   S  101      18.731137     .214935 (   .033495) 
  61   S  102       2.825394     .364571 (   .234727) 
  61   S  103        .640122     .415051 (   .813757) 

  62   S  104        .161278     .181381 (  1.000000) 

 H         

  63   S  105      18.731137     .214935 (   .033495) 
  63   S  106       2.825394     .364571 (   .234727) 
  63   S  107        .640122     .415051 (   .813757) 

  64   S  108        .161278     .181381 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =   64
 TOTAL NUMBER OF BASIS FUNCTIONS     =  196
 NUMBER OF ELECTRONS                 =   82
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   41
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   41
 TOTAL NUMBER OF ATOMS               =   20
 THE NUCLEAR REPULSION ENERGY IS      596.4922009855

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A1  =  86      A2  =  20      B1  =  44      B2  =  46

     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=OPTIMIZE     EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =      30
     NPRINT=       7     IREST =       0     COORD =CART    
     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=       F     FRIEND=        

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY=  750000     TIMLIM=    36000.0 SEC.
     COREFL=       F     PTIME =       F     XDR   =       F
     BALTYP=LOOP    

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

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

          ----------------------
          INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       T
 ..... DONE SETTING UP THE RUN .....

        STEP CPU TIME =     .30  TOTAL CPU TIME =     3.02   (    .1 MIN) IS302.00 PERCENT OF REAL TIME OF      1.00


          -----------------------------
          STATIONARY POINT LOCATION RUN
          -----------------------------

 OBTAINING INITIAL HESSIAN, HESS=GUESS   
 DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)=   .3333

          PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
          METHOD =STANDARD            UPHESS =BFGS    
          NNEG   =         0          NFRZ   =         0
          NSTEP  =        20          IFOLOW =         1
          HESS   =GUESS               RESTAR =         F
          IHREP  =         0          HSSEND =         F
          NPRT   =         0          NPUN   =         0
          OPTTOL = 1.000E-04          RMIN   = 1.500E-03
          RMAX   = 1.000E-01          RLIM   = 7.000E-02
          DXMAX  = 3.000E-01          PURIFY =         F
          MOVIE  =         F          TRUPD  =         T
          TRMAX  = 5.000E-01          TRMIN  = 1.000E-02
          ITBMAT =         5
1NSERCH=   0

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7650732733
 C           6.0    .0000000000   1.2176233490   1.5075615853
 C           6.0    .0000000000   1.2247507900   2.8910224323
 C           6.0    .0000000000    .0000000000   3.5944244933
 C           6.0    .0000000000    .0000000000   -.7828969567
 N           7.0  -1.2293443560    .0000000000  -1.4809528767
 C           6.0  -1.2052284220    .0000000000  -2.7916097307
 C           6.0    .0000000000    .0000000000  -3.5223964647
 H           1.0    .0000000000   2.1577111660    .9261098483
 H           1.0    .0000000000   2.1846798040   3.4454765973
 H           1.0    .0000000000    .0000000000   4.7022644753
 H           1.0  -2.1954974890    .0000000000  -3.2894801527
 H           1.0    .0000000000    .0000000000  -4.6260696817

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

        STEP CPU TIME =    2.01  TOTAL CPU TIME =     5.03   (    .1 MIN) IS 50.30 PERCENT OF REAL TIME OF     10.00

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES    235160 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    41 ORBITALS ARE OCCUPIED (   12 CORE ORBITALS).
    13=??      14=??      15=??      16=??      17=??      18=??  
    19=??      20=??      21=??      22=??      23=??      24=??  
    25=B2      26=??      27=??      28=??      29=??      30=??  
    31=??      32=??      33=A2      34=??      35=A2      36=??  
    37=??      38=B1      39=??      40=??      41=??      42=A2  
    43=??      44=??      45=??      46=B2      47=A1      48=A1  
    49=A1      50=A1      51=A1  
 ...... END OF INITIAL ORBITAL SELECTION ......

        STEP CPU TIME =   31.18  TOTAL CPU TIME =    36.21   (    .6 MIN) IS 86.21 PERCENT OF REAL TIME OF     42.00

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

 DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =     .07  TOTAL CPU TIME =    36.28   (    .6 MIN) IS 86.38 PERCENT OF REAL TIME OF     42.00

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

     NUCLEAR ENERGY =       596.4922009855
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F
     DENSITY CONV=  2.00E-05
     MEMORY REQUIRED FOR RHF STEP=    342326 WORDS.

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T
 SCHWARZ INEQUALITY OVERHEAD:     16838 INTEGRALS, T=         .06

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -490.943590154  -490.943590154    .211492125    .427658294       23586794    398858
   2  1  0  -492.115016023    -1.171425869    .114319026    .096127597       23632633    403457
   3  2  0  -492.190002652     -.074986629    .042608937    .036164360       23393086    421357
   4  3  0  -492.206048080     -.016045428    .019338697    .010332899       22945842    442248
   5  4  0  -492.207300519     -.001252439    .004927244    .003163512       22466987    458403
   6  5  0  -492.207467801     -.000167282    .001073338    .000845097       21722093    476971
   7  6  0  -492.207482109     -.000014307    .001075455    .000467883       20463586    501808
   8  7  0  -492.207487105     -.000004997    .000487481    .000348560       19827938    515493
   9  8  0  -492.207488773     -.000001668    .000278202    .000125130       19282997    525787
  10  9  0  -492.207489124     -.000000350    .000094816    .000034034       18476610    537963
  11 10  0  -492.207489158     -.000000034    .000012794    .000008134       17386238    555188
  12 11  0  -492.207489169     -.000000011    .000006335    .000002473       15154368    585866

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2074891686 AFTER  12 ITERATIONS

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

                      1          2          3          4          5          6          7          8          9         10
                  -15.5817   -15.5816   -11.3480   -11.2983   -11.2983   -11.2634   -11.2537   -11.2472   -11.2468   -11.2467
                     B1         A1         A1         A1         B1         A1         A1         A1         B2         A1  
    1  C    1 S    .000000   -.000004    .003130    .000121    .000000    .994874   -.000017   -.007787    .000000   -.042203
    2  C      S    .000000   -.000008    .000472   -.000045    .000000    .027242   -.000011   -.000391    .000000   -.001327
    3  C      X    .000014    .000000    .000000    .000000    .000088    .000000    .000000    .000000    .000000    .000000
    4  C      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000183    .000000
    5  C      Z    .000000    .000049   -.000116   -.000063    .000000   -.000421    .000009   -.000114    .000000   -.000177
    6  C      S    .000000    .000719    .001222    .001728    .000000   -.014539    .000386    .003139    .000000    .008013
    7  C      X   -.000520    .000000    .000000    .000000   -.000033    .000000    .000000    .000000    .000000    .000000
    8  C      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000   -.001954    .000000
    9  C      Z    .000000   -.000581    .000222   -.001575    .000000   -.000374   -.000308    .002688    .000000    .004153
   10  C     XX    .000000   -.000004   -.000047    .000015    .000000   -.001975   -.000004   -.000081    .000000   -.000100
   11  C     YY    .000000   -.000025   -.000099    .000051    .000000   -.001286   -.000002   -.000107    .000000   -.000675
   12  C     ZZ    .000000   -.000031   -.000538    .000084    .000000   -.001461   -.000004   -.000088    .000000   -.000389
   13  C     XY    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000
   14  C     XZ    .000103    .000000    .000000    .000000   -.000046    .000000    .000000    .000000    .000000    .000000
   15  C     YZ    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000162    .000000
   16  C    2 S    .000000    .000000   -.000039   -.000008    .000000    .030057   -.000002    .132539    .695798    .683461
   17  C      S    .000000   -.000021   -.000016   -.000033    .000000    .000685   -.000008    .003631    .019249    .018887
   18  C      X    .000001    .000000    .000000    .000000   -.000007    .000000    .000000    .000000    .000000    .000000
   19  C      Y    .000000    .000013   -.000048   -.000005    .000000   -.000153    .000004    .000014    .000206    .000166
   20  C      Z    .000000   -.000024    .000181    .000017    .000000    .000103   -.000003   -.000022    .000077    .000078
   21  C      S    .000000    .000342   -.002147    .000255    .000000    .004180    .000103   -.004229   -.008566   -.011502
   22  C      X    .000108    .000000    .000000    .000000    .000071    .000000    .000000    .000000    .000000    .000000
   23  C      Y    .000000    .000057   -.000106    .000201    .000000    .001858    .000019   -.001642   -.001110   -.002546
   24  C      Z    .000000    .000363   -.002467    .000035    .000000   -.001185    .000089   -.000763   -.000303   -.001186
   25  C     XX    .000000    .000004   -.000050   -.000024    .000000   -.000207   -.000003   -.000300   -.001595   -.001547
   26  C     YY    .000000    .000004    .000099   -.000001    .000000   -.000502    .000001   -.000218   -.001317   -.001143
   27  C     ZZ    .000000    .000027   -.000112   -.000017    .000000   -.000430    .000002   -.000123   -.001092   -.000987
   28  C     XY    .000024    .000000    .000000    .000000    .000009    .000000    .000000    .000000    .000000    .000000
   29  C     XZ    .000002    .000000    .000000    .000000   -.000011    .000000    .000000    .000000    .000000    .000000
   30  C     YZ    .000000    .000002   -.000024    .000018    .000000    .000147    .000003    .000011   -.000073   -.000117
   31  C    3 S    .000000    .000000   -.000039   -.000008    .000000    .030057   -.000002    .132539   -.695798    .683461
   32  C      S    .000000   -.000021   -.000016   -.000033    .000000    .000685   -.000008    .003631   -.019249    .018887
   33  C      X    .000001    .000000    .000000    .000000   -.000007    .000000    .000000    .000000    .000000    .000000
   34  C      Y    .000000   -.000013    .000048    .000005    .000000    .000153   -.000004   -.000014    .000206   -.000166
   35  C      Z    .000000   -.000024    .000181    .000017    .000000    .000103   -.000003   -.000022   -.000077    .000078
   36  C      S    .000000    .000342   -.002147    .000255    .000000    .004180    .000103   -.004229    .008566   -.011502
   37  C      X    .000108    .000000    .000000    .000000    .000071    .000000    .000000    .000000    .000000    .000000
   38  C      Y    .000000   -.000057    .000106   -.000201    .000000   -.001858   -.000019    .001642   -.001110    .002546
   39  C      Z    .000000    .000363   -.002467    .000035    .000000   -.001185    .000089   -.000763    .000303   -.001186
   40  C     XX    .000000    .000004   -.000050   -.000024    .000000   -.000207   -.000003   -.000300    .001595   -.001547
   41  C     YY    .000000    .000004    .000099   -.000001    .000000   -.000502    .000001   -.000218    .001317   -.001143
   42  C     ZZ    .000000    .000027   -.000112   -.000017    .000000   -.000430    .000002   -.000123    .001092   -.000987
   43  C     XY   -.000024    .000000    .000000    .000000   -.000009    .000000    .000000    .000000    .000000    .000000
   44  C     XZ    .000002    .000000    .000000    .000000   -.000011    .000000    .000000    .000000    .000000    .000000
   45  C     YZ    .000000   -.000002    .000024   -.000018    .000000   -.000147   -.000003   -.000011   -.000073    .000117
   46  C    4 S    .000000    .000004   -.000035   -.000005    .000000    .000706   -.000001    .132209    .107221    .075278
   47  C      S    .000000    .000025   -.000220   -.000028    .000000   -.000040    .000002    .003369    .002873    .001819
   48  C      X   -.000007    .000000    .000000    .000000    .000005    .000000    .000000    .000000    .000000    .000000
   49  C      Y    .000000   -.000006    .000019   -.000009    .000000    .000004   -.000003   -.000155    .000009   -.000008
   50  C      Z    .000000    .000009   -.000038    .000009    .000000   -.000009    .000003   -.000040    .000107    .000143
   51  C      S    .000000   -.000459    .003356    .000027    .000000   -.000686   -.000096    .005285    .001584    .003559
   52  C      X   -.000012    .000000    .000000    .000000   -.000039    .000000    .000000    .000000    .000000    .000000
   53  C      Y    .000000   -.000058    .000580    .000060    .000000   -.000802    .000007    .002820    .000265    .001261
   54  C      Z    .000000    .000210   -.001612   -.000059    .000000   -.000048    .000041   -.000496   -.001069   -.001928
   55  C     XX    .000000    .000007   -.000079   -.000015    .000000   -.000003    .000000   -.000480   -.000302   -.000289
   56  C     YY    .000000    .000002   -.000021    .000000    .000000    .000032    .000001   -.000669   -.000386   -.000233
   57  C     ZZ    .000000   -.000014    .000076    .000005    .000000    .000120   -.000002   -.000637   -.000511   -.000388
   58  C     XY    .000004    .000000    .000000    .000000   -.000002    .000000    .000000    .000000    .000000    .000000
   59  C     XZ    .000003    .000000    .000000    .000000    .000003    .000000    .000000    .000000    .000000    .000000
   60  C     YZ    .000000   -.000001    .000003    .000000    .000000   -.000020    .000000   -.000147   -.000034    .000010
   61  C    5 S    .000000    .000004   -.000035   -.000005    .000000    .000706   -.000001    .132209   -.107221    .075278
   62  C      S    .000000    .000025   -.000220   -.000028    .000000   -.000040    .000002    .003369   -.002873    .001819
   63  C      X   -.000007    .000000    .000000    .000000    .000005    .000000    .000000    .000000    .000000    .000000
   64  C      Y    .000000    .000006   -.000019    .000009    .000000   -.000004    .000003    .000155    .000009    .000008
   65  C      Z    .000000    .000009   -.000038    .000009    .000000   -.000009    .000003   -.000040   -.000107    .000143
   66  C      S    .000000   -.000459    .003356    .000027    .000000   -.000686   -.000096    .005285   -.001584    .003559
   67  C      X   -.000012    .000000    .000000    .000000   -.000039    .000000    .000000    .000000    .000000    .000000
   68  C      Y    .000000    .000058   -.000580   -.000060    .000000    .000802   -.000007   -.002820    .000265   -.001261
   69  C      Z    .000000    .000210   -.001612   -.000059    .000000   -.000048    .000041   -.000496    .001069   -.001928
   70  C     XX    .000000    .000007   -.000079   -.000015    .000000   -.000003    .000000   -.000480    .000302   -.000289
   71  C     YY    .000000    .000002   -.000021    .000000    .000000    .000032    .000001   -.000669    .000386   -.000233
   72  C     ZZ    .000000   -.000014    .000076    .000005    .000000    .000120   -.000002   -.000637    .000511   -.000388
   73  C     XY   -.000004    .000000    .000000    .000000    .000002    .000000    .000000    .000000    .000000    .000000
   74  C     XZ    .000003    .000000    .000000    .000000    .000003    .000000    .000000    .000000    .000000    .000000
   75  C     YZ    .000000    .000001   -.000003    .000000    .000000    .000020    .000000    .000147   -.000034   -.000010
   76  C    6 S    .000000   -.000003    .000017   -.000004    .000000   -.000600   -.000004    .959716    .000000   -.209963
   77  C      S    .000000   -.000014    .000077   -.000010    .000000   -.000118   -.000004    .026385    .000000   -.005810
   78  C      X   -.000006    .000000    .000000    .000000   -.000002    .000000    .000000    .000000    .000000    .000000
   79  C      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000047    .000000
   80  C      Z    .000000    .000007   -.000023    .000012    .000000    .000022    .000004   -.000204    .000000    .000091
   81  C      S    .000000    .000133   -.001055   -.000025    .000000    .001466    .000010   -.013786    .000000    .000344
   82  C      X    .000020    .000000    .000000    .000000    .000023    .000000    .000000    .000000    .000000    .000000
   83  C      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000   -.000204    .000000
   84  C      Z    .000000   -.000176    .001243   -.000002    .000000   -.000667   -.000035    .002738    .000000    .000941
   85  C     XX    .000000   -.000005    .000016   -.000010    .000000   -.000050   -.000002   -.002178    .000000    .000481
   86  C     YY    .000000    .000001   -.000005   -.000001    .000000   -.000008    .000000   -.001488    .000000    .000321
   87  C     ZZ    .000000   -.000001    .000005   -.000004    .000000   -.000012   -.000001   -.001716    .000000    .000452
   88  C     XY    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000
   89  C     XZ   -.000002    .000000    .000000    .000000   -.000001    .000000    .000000    .000000    .000000    .000000
   90  C     YZ    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000052    .000000
   91  C    7 S    .000000    .000017    .995954    .000141    .000000   -.003303    .000120    .000021    .000000    .000170
   92  C      S    .000000    .000509    .025681   -.000315    .000000    .000447    .000005   -.000088    .000000   -.000217
   93  C      X    .000213    .000000    .000000    .000000    .000025    .000000    .000000    .000000    .000000    .000000
   94  C      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000016    .000000
   95  C      Z    .000000   -.000166   -.000172    .000140    .000000    .000124   -.000004   -.000010    .000000   -.000068
   96  C      S    .000000    .003344   -.008041    .000825    .000000   -.000008    .000843    .001132    .000000    .001525
   97  C      X    .001794    .000000    .000000    .000000   -.001412    .000000    .000000    .000000    .000000    .000000
   98  C      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000150    .000000
   99  C      Z    .000000   -.002367   -.001123   -.004051    .000000    .001390   -.000956    .000750    .000000    .000775
  100  C     XX    .000000   -.000444   -.000885    .000253    .000000   -.000212    .000029   -.000012    .000000   -.000055
  101  C     YY    .000000   -.000102   -.001822   -.000044    .000000   -.000020   -.000015   -.000010    .000000   -.000010
  102  C     ZZ    .000000   -.000156   -.001081    .000199    .000000   -.000605    .000035    .000043    .000000    .000092
  103  C     XY    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000
  104  C     XZ    .000145    .000000    .000000    .000000   -.000109    .000000    .000000    .000000    .000000    .000000
  105  C     YZ    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000   -.000012    .000000
  106  N    8 S    .703717    .703757   -.000191   -.000195   -.000287   -.000034    .000074   -.000001    .000000    .000008
  107  N      S    .017490    .017619    .000409    .000409    .000069   -.000142    .000183    .000000    .000000    .000040
  108  N      X   -.001188   -.001112   -.000026    .000020    .000014    .000061   -.000016   -.000003    .000000   -.000016
  109  N      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000013    .000000
  110  N      Z   -.000781   -.000813   -.000013   -.000024   -.000038   -.000190   -.000027    .000002    .000000    .000012
  111  N      S   -.003274   -.004891   -.001234   -.002287    .000944    .000073   -.002543   -.000010    .000000   -.000243
  112  N      X    .001538    .002083    .000786    .000964   -.000640   -.000783    .000746    .000009    .000000    .000107
  113  N      Y    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000   -.000032    .000000
  114  N      Z    .000262    .001071    .001340    .001033    .001193    .001547    .000627   -.000053    .000000   -.000090
  115  N     XX   -.002080   -.002074   -.000429   -.000139   -.000170    .000047    .000147    .000005    .000000    .000027
  116  N     YY   -.002240   -.002205    .000206    .000249    .000046   -.000169    .000114   -.000005    .000000    .000021
  117  N     ZZ   -.001898   -.001753   -.000292   -.000237   -.000437   -.000207    .000230   -.000008    .000000   -.000002
  118  N     XY    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000005    .000000
  119  N     XZ    .000033   -.000027    .000166    .000058    .000037   -.000085    .000010    .000006    .000000    .000000
  120  N     YZ    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000011    .000000
  121  N    9 S   -.703717    .703757   -.000191   -.000195    .000287   -.000034    .000074   -.000001    .000000    .000008
  122  N      S   -.017490    .017619    .000409    .000409   -.000069   -.000142    .000183    .000000    .000000    .000040
  123  N      X   -.001188    .001112    .000026   -.000020    .000014   -.000061    .000016    .000003    .000000    .000016
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   78  C      X   -.001764    .000000    .000000    .000000    .000000    .000000
   79  C      Y    .000000    .000000    .178926    .000000    .000000    .000000
   80  C      Z    .000000    .071951    .000000    .145512    .006243   -.131764
   81  C      S    .000000   1.047511    .000000   2.145659   -.014894  -3.019193
   82  C      X   -.003160    .000000    .000000    .000000    .000000    .000000
   83  C      Y    .000000    .000000   -.193118    .000000    .000000    .000000
   84  C      Z    .000000   -.446764    .000000   -.618132    .124684   1.271001
   85  C     XX    .000000   -.513594    .000000   -.905139   -.041607    .621263
   86  C     YY    .000000   -.578592    .000000  -1.241034   -.091428    .941444
   87  C     ZZ    .000000   -.527222    .000000   -.967547   -.047489    .672267
   88  C     XY    .000000    .000000    .000000    .000000    .000000    .000000
   89  C     XZ   -.000054    .000000    .000000    .000000    .000000    .000000
   90  C     YZ    .000000    .000000   -.147161    .000000    .000000    .000000
   91  C    7 S    .000000   -.321987    .000000    .162070    .197096    .077442
   92  C      S    .000000   1.957036    .000000  -1.152020  -1.330774   -.612445
   93  C      X   -.052060    .000000    .000000    .000000    .000000    .000000
   94  C      Y    .000000    .000000   -.000487    .000000    .000000    .000000
   95  C      Z    .000000    .043512    .000000   -.007043   -.038877    .002351
   96  C      S    .000000   1.199075    .000000    .087130  -1.081505    .554352
   97  C      X   1.062664    .000000    .000000    .000000    .000000    .000000
   98  C      Y    .000000    .000000   -.049433    .000000    .000000    .000000
   99  C      Z    .000000   -.396253    .000000   -.388565    .338317   -.006592
  100  C     XX    .000000  -1.498419    .000000    .717291   1.176271    .346028
  101  C     YY    .000000  -1.208645    .000000    .603859    .734597    .302838
  102  C     ZZ    .000000  -1.301194    .000000    .910028    .866182    .528742
  103  C     XY    .000000    .000000    .000000    .000000    .000000    .000000
  104  C     XZ    .029017    .000000    .000000    .000000    .000000    .000000
  105  C     YZ    .000000    .000000   -.004866    .000000    .000000    .000000
  106  N    8 S    .129618    .076483    .000000    .051991   -.134205    .028708
  107  N      S   -.120407   -.138991    .000000    .065098    .186781    .047046
  108  N      X   -.065670   -.116918    .000000    .018940    .118208    .000488
  109  N      Y    .000000    .000000   -.003441    .000000    .000000    .000000
  110  N      Z   -.168348    .074175    .000000   -.025161    .124190    .012458
  111  N      S  -1.629100   -.736155    .000000   -.893817   1.584637   -.465729
  112  N      X    .518436    .076019    .000000    .417915   -.272272    .266933
  113  N      Y    .000000    .000000    .015971    .000000    .000000    .000000
  114  N      Z   -.391228   -.026840    .000000   -.038606   -.104458   -.121372
  115  N     XX    .366509    .392132    .000000   -.006137   -.545507   -.009631
  116  N     YY    .373683    .225122    .000000    .190304   -.333159    .112421
  117  N     ZZ    .667620    .273178    .000000    .165231   -.734855    .087085
  118  N     XY    .000000    .000000   -.003945    .000000    .000000    .000000
  119  N     XZ   -.005199   -.124600    .000000    .051145    .190796    .031786
  120  N     YZ    .000000    .000000   -.002599    .000000    .000000    .000000
  121  N    9 S   -.129618    .076483    .000000    .051991   -.134205    .028708
  122  N      S    .120407   -.138991    .000000    .065098    .186781    .047046
  123  N      X   -.065670    .116918    .000000   -.018940   -.118208   -.000488
  124  N      Y    .000000    .000000   -.003441    .000000    .000000    .000000
  125  N      Z    .168348    .074175    .000000   -.025161    .124190    .012458
  126  N      S   1.629100   -.736155    .000000   -.893817   1.584637   -.465729
  127  N      X    .518436   -.076019    .000000   -.417915    .272272   -.266933
  128  N      Y    .000000    .000000    .015971    .000000    .000000    .000000
  129  N      Z    .391228   -.026840    .000000   -.038606   -.104458   -.121372
  130  N     XX   -.366509    .392132    .000000   -.006137   -.545507   -.009631
  131  N     YY   -.373683    .225122    .000000    .190304   -.333159    .112421
  132  N     ZZ   -.667620    .273178    .000000    .165231   -.734855    .087085
  133  N     XY    .000000    .000000    .003945    .000000    .000000    .000000
  134  N     XZ   -.005199    .124600    .000000   -.051145   -.190796   -.031786
  135  N     YZ    .000000    .000000   -.002599    .000000    .000000    .000000
  136  C   10 S   -.322131    .090888    .000000   -.039858    .190894   -.006958
  137  C      S   1.914981   -.470822    .000000    .153404  -1.179932   -.018437
  138  C      X    .090547   -.113706    .000000    .043931   -.142047    .006074
  139  C      Y    .000000    .000000   -.000429    .000000    .000000    .000000
  140  C      Z   -.170565   -.075665    .000000   -.009729    .091148   -.017584
  141  C      S   1.432425   -.789212    .000000    .847142  -1.693234    .267650
  142  C      X   -.487396    .393946    .000000   -.515712    .394079   -.278079
  143  C      Y    .000000    .000000   -.005572    .000000    .000000    .000000
  144  C      Z   -.065839    .049264    .000000    .101103   -.144845    .022157
  145  C     XX  -1.254076    .409706    .000000   -.149793    .907981   -.000700
  146  C     YY  -1.206177    .339870    .000000   -.142832    .670326   -.021366
  147  C     ZZ  -1.481846    .330696    .000000   -.190783   1.096913   -.030311
  148  C     XY    .000000    .000000   -.000163    .000000    .000000    .000000
  149  C     XZ   -.100331    .060843    .000000   -.053767    .246858   -.012997
  150  C     YZ    .000000    .000000   -.002035    .000000    .000000    .000000
  151  C   11 S    .322131    .090888    .000000   -.039858    .190894   -.006958
  152  C      S  -1.914981   -.470822    .000000    .153404  -1.179932   -.018437
  153  C      X    .090547    .113706    .000000   -.043931    .142047   -.006074
  154  C      Y    .000000    .000000   -.000429    .000000    .000000    .000000
  155  C      Z    .170565   -.075665    .000000   -.009729    .091148   -.017584
  156  C      S  -1.432425   -.789212    .000000    .847142  -1.693234    .267650
  157  C      X   -.487396   -.393946    .000000    .515712   -.394079    .278079
  158  C      Y    .000000    .000000   -.005572    .000000    .000000    .000000
  159  C      Z    .065839    .049264    .000000    .101103   -.144845    .022157
  160  C     XX   1.254076    .409706    .000000   -.149793    .907981   -.000700
  161  C     YY   1.206177    .339870    .000000   -.142832    .670326   -.021366
  162  C     ZZ   1.481846    .330696    .000000   -.190783   1.096913   -.030311
  163  C     XY    .000000    .000000    .000163    .000000    .000000    .000000
  164  C     XZ   -.100331   -.060843    .000000    .053767   -.246858    .012997
  165  C     YZ    .000000    .000000   -.002035    .000000    .000000    .000000
  166  C   12 S    .000000   -.210258    .000000    .101111   -.267454    .014394
  167  C      S    .000000   1.243341    .000000   -.508473   1.550230   -.038216
  168  C      X    .248711    .000000    .000000    .000000    .000000    .000000
  169  C      Y    .000000    .000000   -.001340    .000000    .000000    .000000
  170  C      Z    .000000   -.088865    .000000    .036148   -.204754   -.003818
  171  C      S    .000000   1.618198    .000000  -1.362799   2.167265   -.520447
  172  C      X   -.458611    .000000    .000000    .000000    .000000    .000000
  173  C      Y    .000000    .000000    .005891    .000000    .000000    .000000
  174  C      Z    .000000    .391117    .000000   -.561489    .596040   -.238807
  175  C     XX    .000000   -.943387    .000000    .435158  -1.476122    .047119
  176  C     YY    .000000   -.792881    .000000    .363715   -.963056    .045780
  177  C     ZZ    .000000   -.833366    .000000    .366340  -1.064573    .037923
  178  C     XY    .000000    .000000    .000000    .000000    .000000    .000000
  179  C     XZ    .188192    .000000    .000000    .000000    .000000    .000000
  180  C     YZ    .000000    .000000    .001283    .000000    .000000    .000000
  181  H   13 S    .000000    .029200    .070746   -.006937   -.039601   -.074640
  182  H      S    .000000    .135773   -.139354    .109026   -.051859   -.086463
  183  H   14 S    .000000    .029200   -.070746   -.006937   -.039601   -.074640
  184  H      S    .000000    .135773    .139354    .109026   -.051859   -.086463
  185  H   15 S    .000000   -.016479   -.073295   -.051509   -.006099    .072591
  186  H      S    .000000   -.014104    .132663    .023212    .025779    .122360
  187  H   16 S    .000000   -.016479    .073295   -.051509   -.006099    .072591
  188  H      S    .000000   -.014104   -.132663    .023212    .025779    .122360
  189  H   17 S    .000000    .066255    .000000    .071169   -.012395   -.067940
  190  H      S    .000000   -.001621    .000000   -.082976   -.043398   -.110190
  191  H   18 S    .117551   -.039905    .000000    .022760   -.038335    .012743
  192  H      S   -.121749   -.007334    .000000    .094267    .098463    .072817
  193  H   19 S   -.117551   -.039905    .000000    .022760   -.038335    .012743
  194  H      S    .121749   -.007334    .000000    .094267    .098463    .072817
  195  H   20 S    .000000    .063031    .000000   -.039620    .072179   -.005336
  196  H      S    .000000   -.098829    .000000   -.048691   -.110085   -.043696
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  231.85  TOTAL CPU TIME =   268.13   (   4.5 MIN) IS 94.08 PERCENT OF REAL TIME OF    285.00

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

         ONE ELECTRON ENERGY =   -1849.4120378110      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -2339.6700186107
         TWO ELECTRON ENERGY =     760.7123476569     ELECTRON-ELECTRON POTENTIAL ENERGY =     760.7123476569
    NUCLEAR REPULSION ENERGY =     596.4922009855       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     596.4922009855
                               ------------------                                          ------------------
                TOTAL ENERGY =    -492.2074891686                 TOTAL POTENTIAL ENERGY =    -982.4654699682
                                                                    TOTAL KINETIC ENERGY =     490.2579807997
  WAVEFUNCTION NORMALIZATION =       1.0000000000                     VIRIAL RATIO (V/T) =       2.0039764949

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5          6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1             -.000009    .000026    .000084    .000002    .000000   1.993802    .000000    .000398    .000581    .005447
    2              .000000   -.000001    .000050    .000000    .000000    .002922    .000000    .035043    .975883    .940498
    3              .000000   -.000001    .000050    .000000    .000000    .002922    .000000    .035043    .975883    .940498
    4              .000000    .000000    .000001    .000000    .000000   -.000026    .000000    .036996    .023676    .012176
    5              .000000    .000000    .000001    .000000    .000000   -.000026    .000000    .036996    .023676    .012176
    6              .000000    .000000    .000000    .000000    .000000    .000021    .000000   1.855224    .000017    .088947
    7              .000461    .000796   1.999859    .000308   -.000060    .000325    .000024    .000006   -.000003    .000034
    8              .999619    .999240   -.000178   -.000459   -.000192    .000030   -.000043    .000000    .000000    .000000
    9              .999619    .999240   -.000178   -.000459   -.000192    .000030   -.000043    .000000    .000000    .000000
   10              .000155    .000417    .000198    .999500    .999618    .000000    .001568    .000000    .000000    .000000
   11              .000155    .000417    .000198    .999500    .999618    .000000    .001568    .000000    .000000    .000000
   12             -.000008   -.000149   -.000086    .001275    .000929    .000000   1.996714    .000000    .000000    .000000
   13              .000000    .000000    .000000    .000000    .000000   -.000001    .000000   -.000003    .000135    .000087
   14              .000000    .000000    .000000    .000000    .000000   -.000001    .000000   -.000003    .000135    .000087
   15              .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000037    .000009    .000016
   16              .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000037    .000009    .000016
   17              .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000226    .000000    .000017
   18              .000005    .000007    .000001    .000175    .000140    .000000    .000007    .000000    .000000    .000000
   19              .000005    .000007    .000001    .000175    .000140    .000000    .000007    .000000    .000000    .000000
   20              .000000    .000000    .000000   -.000018    .000000    .000000    .000199    .000000    .000000    .000000

                     11         12         13         14         15         16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1              .000011    .000014    .026537    .002408    .343656    .128283    .084265    .381640    .133639    .005547
    2              .023693    .021344    .003313   -.000022    .323099    .018386    .424283    .142764    .075919    .000424
    3              .023693    .021344    .003313   -.000022    .323099    .018386    .424283    .142764    .075919    .000424
    4              .975921    .951109   -.000154    .000000    .288418    .074315    .426449    .139673    .063762    .000001
    5              .975921    .951109   -.000154    .000000    .288418    .074315    .426449    .139673    .063762    .000001
    6              .000511    .054973    .000272    .000000    .288392    .128120    .079763    .381456    .158103    .000001
    7             -.000001    .000000    .268153    .075806    .051612    .301262    .000939    .062587    .331681    .209334
    8              .000000    .000000    .624846    .679908    .004815    .097999    .000063    .047589    .202796    .252679
    9              .000000    .000000    .624846    .679908    .004815    .097999    .000063    .047589    .202796    .252679
   10              .000000    .000000    .144419    .267227    .012066    .251843    .000003    .088687    .167010    .431897
   11              .000000    .000000    .144419    .267227    .012066    .251843    .000003    .088687    .167010    .431897
   12              .000000    .000000    .156162    .013938    .013565    .482207    .000000    .238121    .248377    .220962
   13              .000000    .000000    .000319    .000000    .009648    .000325    .033477    .008799    .007459    .000000
   14              .000000    .000000    .000319    .000000    .009648    .000325    .033477    .008799    .007459    .000000
   15              .000125    .000053   -.000006    .000000    .008195    .003919    .033242    .008589    .000000    .000000
   16              .000125    .000053   -.000006    .000000    .008195    .003919    .033242    .008589    .000000    .000000
   17              .000000    .000002    .000006    .000000    .009212    .007414    .000000    .034043    .031046    .000000
   18              .000000    .000000   -.000121    .006811    .000315    .014162    .000000    .003317    .008327    .097076
   19              .000000    .000000   -.000121    .006811    .000315    .014162    .000000    .003317    .008327    .097076
   20              .000000    .000000    .003639    .000000    .000452    .030816    .000000    .023317    .046609    .000000

                     21         22         23         24         25         26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1              .260980    .214983    .187740    .017900    .009971    .113750    .267720    .064315    .007791    .056324
    2              .309915    .202803    .098142    .002900    .198877    .109994    .312166    .103947    .002388    .287257
    3              .309915    .202803    .098142    .002900    .198877    .109994    .312166    .103947    .002388    .287257
    4              .298026    .205898    .144622    .000235    .088427    .080109    .326449    .196963    .000469    .332697
    5              .298026    .205898    .144622    .000235    .088427    .080109    .326449    .196963    .000469    .332697
    6              .229966    .230481    .026019    .000066    .317660    .136763    .293546    .030967    .000279    .074021
    7              .010286    .124251    .184106    .305752    .009530    .095124    .068231    .052887    .013671    .000285
    8              .001174    .091553    .064819    .341672    .051192    .054655    .025603    .070301    .186182    .000206
    9              .001174    .091553    .064819    .341672    .051192    .054655    .025603    .070301    .186182    .000206
   10              .000109    .092614    .232967    .321500    .106408    .038378    .008739    .121389    .471030    .000090
   11              .000109    .092614    .232967    .321500    .106408    .038378    .008739    .121389    .471030    .000090
   12              .000002    .038461    .078366    .324744    .188518    .483491    .003946    .202657    .198714    .000053
   13              .072758    .015447    .025864    .000000    .096876    .065402    .003162    .057153    .000000    .140360
   14              .072758    .015447    .025864    .000000    .096876    .065402    .003162    .057153    .000000    .140360
   15              .067402    .023972    .068639    .000000    .027156    .047325    .007160    .125566    .000000    .174049
   16              .067402    .023972    .068639    .000000    .027156    .047325    .007160    .125566    .000000    .174049
   17              .000000    .065302    .004410    .000000    .162746    .084090    .000000    .000563    .000000    .000000
   18              .000000    .027104    .113583    .009462    .041205    .003387    .000000    .077667    .229704    .000000
   19              .000000    .027104    .113583    .009462    .041205    .003387    .000000    .077667    .229704    .000000
   20              .000000    .007737    .022087    .000000    .091294    .288283    .000000    .142638    .000000    .000000

                     31         32         33         34         35         36         37         38         39         40

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1              .249431    .005811    .064421    .308916    .257962    .116809    .000058    .000076    .000716    .006503
    2              .090753    .023456    .186946    .326264    .245768    .032649    .001145    .000091    .012345    .490426
    3              .090753    .023456    .186946    .326264    .245768    .032649    .001145    .000091    .012345    .490426
    4              .065415    .026692    .195127    .339797    .207738    .028711    .000261    .000010    .002768    .501452
    5              .065415    .026692    .195127    .339797    .207738    .028711    .000261    .000010    .002768    .501452
    6              .288254    .023485    .291217    .333080    .224960    .014691    .000005    .000000    .000008    .006997
    7              .290928    .286767    .153386    .000102    .002676    .073341    .010432    .122965    .468373    .000002
    8              .108497    .384836    .114860    .007546    .002982    .599899    .615803    .733356    .154673    .000499
    9              .108497    .384836    .114860    .007546    .002982    .599899    .615803    .733356    .154673    .000499
   10              .102212    .287338    .015269    .003979    .009361    .084359    .375403    .073507    .179341    .000867
   11              .102212    .287338    .015269    .003979    .009361    .084359    .375403    .073507    .179341    .000867
   12              .014642    .226573    .036092    .000030    .012776    .157606    .004282    .142666    .827057    .000010
   13              .035908    .006085    .046529    .000000    .155429    .004652    .000000    .000000    .001402    .000000
   14              .035908    .006085    .046529    .000000    .155429    .004652    .000000    .000000    .001402    .000000
   15              .021112    .000275    .035628    .000000    .129536    .007588    .000000    .000000    .001395    .000000
   16              .021112    .000275    .035628    .000000    .129536    .007588    .000000    .000000    .001395    .000000
   17              .159039    .000000    .223071    .000000    .000000    .014701    .000000    .000000    .000000    .000000
   18              .072084    .000000    .013801    .001350    .000000    .001130    .000000    .060182    .000000    .000000
   19              .072084    .000000    .013801    .001350    .000000    .001130    .000000    .060182    .000000    .000000
   20              .005742    .000000    .015496    .000000    .000000    .104877    .000000    .000000    .000000    .000000

                     41

                  2.000000

    1              .663299
    2              .163440
    3              .163440
    4              .167113
    5              .167113
    6              .640609
    7              .011249
    8              .007941
    9              .007941
   10              .003288
   11              .003288
   12              .000202
   13              .000000
   14              .000000
   15              .000000
   16              .000000
   17              .000000
   18              .000538
   19              .000538
   20              .000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C    1 S     1.99668     1.97799
              2  C      S      .66632      .34887
              3  C      X      .54639      .50104
              4  C      Y      .74155      .65780
              5  C      Z      .66984      .59897
              6  C      S      .44989      .28102
              7  C      X      .45599      .48090
              8  C      Y      .17722      .33759
              9  C      Z      .22154      .33039
             10  C     XX     -.01743      .10015
             11  C     YY      .02248      .17593
             12  C     ZZ      .02564      .17568
             13  C     XY      .00656      .01252
             14  C     XZ      .00354      .00619
             15  C     YZ      .01560      .02635
             16  C    2 S     1.99666     1.97961
             17  C      S      .67066      .35399
             18  C      X      .51186      .47230
             19  C      Y      .71288      .63507
             20  C      Z      .74493      .66114
             21  C      S      .48691      .30058
             22  C      X      .46474      .49792
             23  C      Y      .32074      .39318
             24  C      Z      .22080      .34440
             25  C     XX     -.01848      .10156
             26  C     YY      .02518      .17096
             27  C     ZZ      .02445      .18241
             28  C     XY      .00380      .00610
             29  C     XZ      .00666      .01262
             30  C     YZ      .01749      .03366
             31  C    3 S     1.99666     1.97961
             32  C      S      .67066      .35399
             33  C      X      .51186      .47230
             34  C      Y      .71288      .63507
             35  C      Z      .74493      .66114
             36  C      S      .48691      .30058
             37  C      X      .46474      .49792
             38  C      Y      .32074      .39318
             39  C      Z      .22080      .34440
             40  C     XX     -.01848      .10156
             41  C     YY      .02518      .17096
             42  C     ZZ      .02445      .18241
             43  C     XY      .00380      .00610
             44  C     XZ      .00666      .01262
             45  C     YZ      .01749      .03366
             46  C    4 S     1.99663     1.97971
             47  C      S      .66662      .35104
             48  C      X      .52281      .48181
             49  C      Y      .72032      .63989
             50  C      Z      .73810      .65582
             51  C      S      .49348      .30264
             52  C      X      .47662      .50720
             53  C      Y      .31592      .39475
             54  C      Z      .21222      .34665
             55  C     XX     -.01829      .10034
             56  C     YY      .02793      .17514
             57  C     ZZ      .02272      .17880
             58  C     XY      .00375      .00604
             59  C     XZ      .00616      .01176
             60  C     YZ      .01632      .03163
             61  C    5 S     1.99663     1.97971
             62  C      S      .66662      .35104
             63  C      X      .52281      .48181
             64  C      Y      .72032      .63989
             65  C      Z      .73810      .65582
             66  C      S      .49348      .30264
             67  C      X      .47662      .50720
             68  C      Y      .31592      .39475
             69  C      Z      .21222      .34665
             70  C     XX     -.01829      .10034
             71  C     YY      .02793      .17514
             72  C     ZZ      .02272      .17880
             73  C     XY      .00375      .00604
             74  C     XZ      .00616      .01176
             75  C     YZ      .01632      .03163
             76  C    6 S     1.99665     1.97977
             77  C      S      .66835      .35309
             78  C      X      .50466      .46576
             79  C      Y      .73904      .65501
             80  C      Z      .71625      .63889
             81  C      S      .50671      .30560
             82  C      X      .46659      .50039
             83  C      Y      .17375      .33089
             84  C      Z      .36864      .41635
             85  C     XX     -.01847      .10175
             86  C     YY      .02123      .18067
             87  C     ZZ      .03220      .17902
             88  C     XY      .00700      .01376
             89  C     XZ      .00278      .00372
             90  C     YZ      .01348      .02245
             91  C    7 S     1.99675     1.97665
             92  C      S      .68512      .35839
             93  C      X      .65973      .58369
             94  C      Y      .44881      .40964
             95  C      Z      .70606      .63192
             96  C      S      .37489      .27900
             97  C      X      .05148      .30703
             98  C      Y      .38329      .40604
             99  C      Z      .19483      .31455
            100  C     XX      .03094      .18378
            101  C     YY     -.01993      .10120
            102  C     ZZ      .03153      .19068
            103  C     XY      .01043      .01863
            104  C     XZ      .02806      .05091
            105  C     YZ      .00545      .01008
            106  N    8 S     1.99615     1.97814
            107  N      S      .78972      .53196
            108  N      X      .89554      .84479
            109  N      Y      .62466      .58197
            110  N      Z      .81943      .75375
            111  N      S      .93915      .39587
            112  N      X      .53217      .56812
            113  N      Y      .54859      .56670
            114  N      Z      .35043      .42801
            115  N     XX      .00446      .17726
            116  N     YY     -.01144      .15517
            117  N     ZZ      .01645      .20188
            118  N     XY      .00565      .00708
            119  N     XZ      .00906      .02094
            120  N     YZ      .00694      .01241
            121  N    9 S     1.99615     1.97814
            122  N      S      .78972      .53196
            123  N      X      .89554      .84479
            124  N      Y      .62466      .58197
            125  N      Z      .81943      .75375
            126  N      S      .93915      .39587
            127  N      X      .53217      .56812
            128  N      Y      .54859      .56670
            129  N      Z      .35043      .42801
            130  N     XX      .00446      .17726
            131  N     YY     -.01144      .15517
            132  N     ZZ      .01645      .20188
            133  N     XY      .00565      .00708
            134  N     XZ      .00906      .02094
            135  N     YZ      .00694      .01241
            136  C   10 S     1.99661     1.97825
            137  C      S      .68476      .35615
            138  C      X      .74754      .65673
            139  C      Y      .46587      .42186
            140  C      Z      .72509      .64754
            141  C      S      .42793      .29690
            142  C      X      .27091      .38582
            143  C      Y      .37968      .42948
            144  C      Z      .11460      .30691
            145  C     XX      .02918      .17726
            146  C     YY     -.02074      .09838
            147  C     ZZ      .02855      .19193
            148  C     XY      .00433      .00708
            149  C     XZ      .02708      .05587
            150  C     YZ      .01137      .02129
            151  C   11 S     1.99661     1.97825
            152  C      S      .68476      .35615
            153  C      X      .74754      .65673
            154  C      Y      .46587      .42186
            155  C      Z      .72509      .64754
            156  C      S      .42793      .29690
            157  C      X      .27091      .38582
            158  C      Y      .37968      .42948
            159  C      Z      .11460      .30691
            160  C     XX      .02918      .17726
            161  C     YY     -.02074      .09838
            162  C     ZZ      .02855      .19193
            163  C     XY      .00433      .00708
            164  C     XZ      .02708      .05587
            165  C     YZ      .01137      .02129
            166  C   12 S     1.99659     1.97962
            167  C      S      .65878      .35285
            168  C      X      .73277      .65337
            169  C      Y      .54847      .51147
            170  C      Z      .71845      .64159
            171  C      S      .53251      .31027
            172  C      X      .15537      .33209
            173  C      Y      .51887      .53659
            174  C      Z      .39478      .41648
            175  C     XX      .01999      .17790
            176  C     YY     -.01765      .10358
            177  C     ZZ      .03257      .18096
            178  C     XY      .00429      .00862
            179  C     XZ      .01404      .02400
            180  C     YZ      .00307      .00389
            181  H   13 S      .51638      .48238
            182  H      S      .27090      .35040
            183  H   14 S      .51638      .48238
            184  H      S      .27090      .35040
            185  H   15 S      .51448      .48037
            186  H      S      .27651      .35274
            187  H   16 S      .51448      .48037
            188  H      S      .27651      .35274
            189  H   17 S      .51607      .48417
            190  H      S      .27982      .35392
            191  H   18 S      .51961      .48567
            192  H      S      .26181      .34407
            193  H   19 S      .51961      .48567
            194  H      S      .26181      .34407
            195  H   20 S      .51254      .47842
            196  H      S      .27062      .34977

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

             1           2           3           4           5           6           7           8           9          10

    1    4.8427160
    2     .5470528   4.8904026
    3     .5470528   -.0344067   4.8904026
    4    -.0412480    .5397171   -.0350432   4.9061063
    5    -.0412480   -.0350432    .5397171   -.0401065   4.9061063
    6    -.0282912   -.0447940   -.0447940    .5429493    .5429493   4.9034878
    7     .3669072   -.0308072   -.0308072    .0028921    .0028921   -.0000597   4.5388751
    8    -.0757186    .0010966    .0010966    .0000610    .0000610   -.0000022    .4440023   6.8803901
    9    -.0757186    .0010966    .0010966    .0000610    .0000610   -.0000022    .4440023   -.0779436   6.8803901
   10     .0029952    .0000060    .0000060    .0000009    .0000009   -.0000001   -.0661364    .4630868   -.0161170   4.6696166
   11     .0029952    .0000060    .0000060    .0000009    .0000009   -.0000001   -.0661364   -.0161170    .4630868   -.0482537
   12    -.0004421   -.0000034   -.0000034   -.0000002   -.0000002    .0000000   -.0259328   -.0511228   -.0511228    .5067155
   13    -.0345613    .3774747    .0024801   -.0262791    .0001198    .0022970   -.0000108    .0003449    .0003449   -.0000069
   14    -.0345613    .0024801    .3774747    .0001198   -.0262791    .0022970   -.0000108    .0003449    .0003449   -.0000069
   15     .0018119   -.0274392    .0002185    .3787225    .0019688   -.0278678   -.0000868    .0000003    .0000003    .0000000
   16     .0018119    .0002185   -.0274392    .0019688    .3787225   -.0278678   -.0000868    .0000003    .0000003    .0000000
   17     .0002874    .0022112    .0022112   -.0286290   -.0286290    .3785735    .0000040    .0000000    .0000000    .0000000
   18    -.0000246    .0000002    .0000002    .0000000    .0000000    .0000000    .0037610   -.0446278   -.0005380    .4022180
   19    -.0000246    .0000002    .0000002    .0000000    .0000000    .0000000    .0037610   -.0005380   -.0446278    .0020617
   20     .0000127   -.0000001   -.0000001    .0000000    .0000000    .0000000    .0004443    .0025473    .0025473   -.0234310

            11          12          13          14          15          16          17          18          19          20

   11    4.6696166
   12     .5067155   5.1560715
   13    -.0000069   -.0000141    .4667940
   14    -.0000069   -.0000141   -.0001070    .4667940
   15     .0000000    .0000000   -.0015171    .0000087    .4663613
   16     .0000000    .0000000    .0000087   -.0015171   -.0000893    .4663613
   17     .0000000    .0000000   -.0000909   -.0000909   -.0011101   -.0011101    .4722611
   18     .0020617   -.0483458    .0000008    .0000008    .0000000    .0000000    .0000000    .4666629
   19     .4022180   -.0483458    .0000008    .0000008    .0000000    .0000000    .0000000   -.0000690    .4666629
   20    -.0234310    .3687410    .0000000    .0000000    .0000000    .0000000    .0000000    .0003172    .0003172    .4551020

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             5.981805     .018195         6.011403    -.011403
    2 C             6.189269    -.189269         6.145512    -.145512
    3 C             6.189269    -.189269         6.145512    -.145512
    4 C             6.201294    -.201294         6.163207    -.163207
    5 C             6.201294    -.201294         6.163207    -.163207
    6 C             6.198875    -.198875         6.147125    -.147125
    7 C             5.587466     .412534         5.822188     .177812
    8 N             7.526962    -.526962         7.224060    -.224060
    9 N             7.526962    -.526962         7.224060    -.224060
   10 C             5.892756     .107244         6.031449    -.031449
   11 C             5.892756     .107244         6.031449    -.031449
   12 C             6.312896    -.312896         6.233286    -.233286
   13 H              .787272     .212728          .832778     .167222
   14 H              .787272     .212728          .832778     .167222
   15 H              .790982     .209018          .833114     .166886
   16 H              .790982     .209018          .833114     .166886
   17 H              .795888     .204112          .838088     .161912
   18 H              .781418     .218582          .829740     .170260
   19 H              .781418     .218582          .829740     .170260
   20 H              .783167     .216833          .828192     .171808

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD= .050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  1.426  1.438        1   3  1.426  1.438        1   6  2.829   .100
    1   7  1.548   .981        2   4  1.383  1.453        2   5  2.807   .090
    2  13  1.105   .935        3   4  2.807   .090        3   5  1.383  1.453
    3  14  1.105   .935        4   6  1.412  1.442        4  15  1.109   .939
    5   6  1.412  1.442        5  16  1.109   .939        6  17  1.108   .941
    7   8  1.414  1.353        7   9  1.414  1.353        7  12  2.739   .119
    8  10  1.311  1.406        8  11  2.765   .072        9  10  2.765   .072
    9  11  1.311  1.406       10  12  1.409  1.389       10  18  1.108   .939
   11  12  1.409  1.389       11  19  1.108   .939       12  20  1.104   .932

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.868       3.868        .000
    2 C                 3.913       3.913        .000
    3 C                 3.913       3.913        .000
    4 C                 3.894       3.894        .000
    5 C                 3.894       3.894        .000
    6 C                 3.902       3.902        .000
    7 C                 3.823       3.823        .000
    8 N                 2.806       2.806        .000
    9 N                 2.806       2.806        .000
   10 C                 3.795       3.795        .000
   11 C                 3.795       3.795        .000
   12 C                 3.814       3.814        .000
   13 H                  .925        .925        .000
   14 H                  .925        .925        .000
   15 H                  .927        .927        .000
   16 H                  .927        .927        .000
   17 H                  .929        .929        .000
   18 H                  .919        .919        .000
   19 H                  .919        .919        .000
   20 H                  .927        .927        .000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                  .000000     .000000     .000000         .00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
      .000000     .000000   -1.317116    1.317116
 ...... END OF PROPERTY EVALUATION ......

        STEP CPU TIME =    4.55  TOTAL CPU TIME =   272.68   (   4.5 MIN) IS 93.70 PERCENT OF REAL TIME OF    291.00

 BEGINNING ONE ELECTRON GRADIENT...
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.10  TOTAL CPU TIME =   274.78   (   4.6 MIN) IS 93.78 PERCENT OF REAL TIME OF    293.00

          ----------------------
          GRADIENT OF THE ENERGY
          ----------------------

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.

      ATOM                 E'X               E'Y               E'Z 
    1 C                 .000000000        .000000000       -.014974826
    2 C                 .000000000       -.006433319        .039953197
    3 C                 .000000000        .006433319        .039953197
    4 C                 .000000000       -.007299070       -.019823873
    5 C                 .000000000        .007299070       -.019823873
    6 C                 .000000000        .000000000       -.000217428
    7 C                 .000000000        .000000000        .074155419
    8 N                 .060421075        .000000000       -.061630317
    9 N                -.060421075        .000000000       -.061630317
   10 C                 .014965478        .000000000        .018893245
   11 C                -.014965478        .000000000        .018893245
   12 C                 .000000000        .000000000        .005735054
   13 H                 .000000000       -.015352133       -.014756448
   14 H                 .000000000        .015352133       -.014756448
   15 H                 .000000000       -.020577825        .012084241
   16 H                 .000000000        .020577825        .012084241
   17 H                 .000000000        .000000000        .022995142
   18 H                 .021540452        .000000000       -.007788899
   19 H                -.021540452        .000000000       -.007788899
   20 H                 .000000000        .000000000       -.021555651
 SCHWARZ SCREENING SKIPPED     300749 BLOCKS, COMPUTED     379400 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   47.05  TOTAL CPU TIME =   321.83   (   5.4 MIN) IS 94.66 PERCENT OF REAL TIME OF    340.00

          NSERCH=  0     ENERGY=    -492.2074892

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.4457788              .0000000      .0000000     -.0149748
  2  C            6.0      .0000000    -2.3009745     2.8488783              .0000000     -.0064333      .0399532
  3  C            6.0      .0000000     2.3009745     2.8488783              .0000000      .0064333      .0399532
  4  C            6.0      .0000000    -2.3144434     5.4632402              .0000000     -.0072991     -.0198239
  5  C            6.0      .0000000     2.3144434     5.4632402              .0000000      .0072991     -.0198239
  6  C            6.0      .0000000      .0000000     6.7924774              .0000000      .0000000     -.0002174
  7  C            6.0      .0000000      .0000000    -1.4794607              .0000000      .0000000      .0741554
  8  N            7.0     2.3231240      .0000000    -2.7985951              .0604211      .0000000     -.0616303
  9  N            7.0    -2.3231240      .0000000    -2.7985951             -.0604211      .0000000     -.0616303
 10  C            6.0     2.2775515      .0000000    -5.2753775              .0149655      .0000000      .0188932
 11  C            6.0    -2.2775515      .0000000    -5.2753775             -.0149655      .0000000      .0188932
 12  C            6.0      .0000000      .0000000    -6.6563641              .0000000      .0000000      .0057351
 13  H            1.0      .0000000    -4.0774829     1.7500938              .0000000     -.0153521     -.0147564
 14  H            1.0      .0000000     4.0774829     1.7500938              .0000000      .0153521     -.0147564
 15  H            1.0      .0000000    -4.1284462     6.5110067              .0000000     -.0205778      .0120842
 16  H            1.0      .0000000     4.1284462     6.5110067              .0000000      .0205778      .0120842
 17  H            1.0      .0000000      .0000000     8.8859914              .0000000      .0000000      .0229951
 18  H            1.0     4.1488887      .0000000    -6.2162161              .0215405      .0000000     -.0077889
 19  H            1.0    -4.1488887      .0000000    -6.2162161             -.0215405      .0000000     -.0077889
 20  H            1.0      .0000000      .0000000    -8.7420041              .0000000      .0000000     -.0215557

          MAXIMUM GRADIENT =   .0741554    RMS GRADIENT =  .0223877
          FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
          SEEKING GEOMETRY STEP SMALLER THAN    .30000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .520151
              RFO LAMBDA FOR NON-TS MODES =   -.07384513
              RFO STEP HAS LENGTH         =    .425831
          TRIM/QA LAMBDA FOR NON-TS MODES =   -.24465544
          TRIM/QA STEP HAS LENGTH         =    .300000
          RADIUS OF STEP TAKEN=    .30000  CURRENT TRUST RADIUS=    .30000
1NSERCH=   1

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7787820630
 C           6.0    .0000000000   1.2117339389   1.4709862782
 C           6.0    .0000000000   1.2180688250   2.9091703035
 C           6.0    .0000000000    .0000000000   3.5946235593
 C           6.0    .0000000000    .0000000000   -.8507828351
 N           7.0  -1.1740325778    .0000000000  -1.4245340921
 C           6.0  -1.1915282105    .0000000000  -2.8089056130
 C           6.0    .0000000000    .0000000000  -3.5276466239
 H           1.0    .0000000000   2.1436557734    .9396198918
 H           1.0    .0000000000   2.1658401152   3.4344130905
 H           1.0    .0000000000    .0000000000   4.6812116724
 H           1.0  -2.1757764828    .0000000000  -3.2823491343
 H           1.0    .0000000000    .0000000000  -4.6063347398

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3955092 *    1.3955092 *    2.4540264 *    2.4540264 *    2.8158415 *    1.6295649 *  
  2  C               1.3955092 *     .0000000      2.4234679 *    1.4381980 *    2.8235288 *    2.4450224 *    2.6189523 *  
  3  C               1.3955092 *    2.4234679 *     .0000000      2.8235288 *    1.4381980 *    2.4450224 *    2.6189523 *  
  4  C               2.4540264 *    1.4381980 *    2.8235288 *     .0000000      2.4361376 *    1.3976902 *    3.9523334    
  5  C               2.4540264 *    2.8235288 *    1.4381980 *    2.4361376 *     .0000000      1.3976902 *    3.9523334    
  6  C               2.8158415 *    2.4450224 *    2.4450224 *    1.3976902 *    1.3976902 *     .0000000      4.4454064    
  7  C               1.6295649 *    2.6189523 *    2.6189523 *    3.9523334      3.9523334      4.4454064       .0000000    
  8  N               2.4965886 *    3.3512221      3.3512221      4.6522079      4.6522079      5.1546383      1.3067299 *  
  9  N               2.4965886 *    3.3512221      3.3512221      4.6522079      4.6522079      5.1546383      1.3067299 *  
 10  C               3.7803760      4.6049444      4.6049444      5.9665588      5.9665588      6.5134419      2.2921571 *  
 11  C               3.7803760      4.6049444      4.6049444      5.9665588      5.9665588      6.5134419      2.2921571 *  
 12  C               4.3064287      5.1434065      5.1434065      6.5510536      6.5510536      7.1222702      2.6768638 *  
 13  H               2.1496811 *    1.0727668 *    3.3972033      2.1761985 *    3.8961932      3.4123752      2.7929916 *  
 14  H               2.1496811 *    3.3972033      1.0727668 *    3.8961932      2.1761985 *    3.4123752      2.7929916 *  
 15  H               3.4268410      2.1829712 *    3.9067955      1.0835822 *    3.4244298      2.1717575 *    4.8014339    
 16  H               3.4268410      3.9067955      2.1829712 *    3.4244298      1.0835822 *    2.1717575 *    4.8014339    
 17  H               3.9024296      3.4313039      3.4313039      2.1503075 *    2.1503075 *    1.0865881 *    5.5319945    
 18  H               4.6072541      5.3662370      5.3662370      6.6747740      6.6747740      7.2129576      3.2629002    
 19  H               4.6072541      5.3662370      5.3662370      6.6747740      6.6747740      7.2129576      3.2629002    
 20  H               5.3851168      6.1969452      6.1969452      7.6135739      7.6135739      8.2009583      3.7555519    

                    N              N              C              C              C              H              H         

  1  C               2.4965886 *    2.4965886 *    3.7803760      3.7803760      4.3064287      2.1496811 *    2.1496811 *  
  2  C               3.3512221      3.3512221      4.6049444      4.6049444      5.1434065      1.0727668 *    3.3972033    
  3  C               3.3512221      3.3512221      4.6049444      4.6049444      5.1434065      3.3972033      1.0727668 *  
  4  C               4.6522079      4.6522079      5.9665588      5.9665588      6.5510536      2.1761985 *    3.8961932    
  5  C               4.6522079      4.6522079      5.9665588      5.9665588      6.5510536      3.8961932      2.1761985 *  
  6  C               5.1546383      5.1546383      6.5134419      6.5134419      7.1222702      3.4123752      3.4123752    
  7  C               1.3067299 *    1.3067299 *    2.2921571 *    2.2921571 *    2.6768638 *    2.7929916 *    2.7929916 *  
  8  N                .0000000      2.3480652 *    1.3844821 *    2.7408689 *    2.4086168 *    3.4004171      3.4004171    
  9  N               2.3480652 *     .0000000      2.7408689 *    1.3844821 *    2.4086168 *    3.4004171      3.4004171    
 10  C               1.3844821 *    2.7408689 *     .0000000      2.3830564 *    1.3915201 *    4.4795584      4.4795584    
 11  C               2.7408689 *    1.3844821 *    2.3830564 *     .0000000      1.3915201 *    4.4795584      4.4795584    
 12  C               2.4086168 *    2.4086168 *    1.3915201 *    1.3915201 *     .0000000      4.9549703      4.9549703    
 13  H               3.4004171      3.4004171      4.4795584      4.4795584      4.9549703       .0000000      4.2873115    
 14  H               3.4004171      3.4004171      4.4795584      4.4795584      4.9549703      4.2873115       .0000000    
 15  H               5.4478054      5.4478054      6.7148813      6.7148813      7.2911686      2.4948918 *    4.9795329    
 16  H               5.4478054      5.4478054      6.7148813      6.7148813      7.2911686      4.9795329      2.4948918 *  
 17  H               6.2175947      6.2175947      7.5842993      7.5842993      8.2088583      4.3121652      4.3121652    
 18  H               2.1106794 *    3.8304957      1.0921966 *    3.4004249      2.1895603 *    5.2109774      5.2109774    
 19  H               3.8304957      2.1106794 *    3.4004249      1.0921966 *    2.1895603 *    5.2109774      5.2109774    
 20  H               3.3914905      3.3914905      2.1564997 *    2.1564997 *    1.0786881 *    5.9458282      5.9458282    

                    H              H              H              H              H              H         

  1  C               3.4268410      3.4268410      3.9024296      4.6072541      4.6072541      5.3851168    
  2  C               2.1829712 *    3.9067955      3.4313039      5.3662370      5.3662370      6.1969452    
  3  C               3.9067955      2.1829712 *    3.4313039      5.3662370      5.3662370      6.1969452    
  4  C               1.0835822 *    3.4244298      2.1503075 *    6.6747740      6.6747740      7.6135739    
  5  C               3.4244298      1.0835822 *    2.1503075 *    6.6747740      6.6747740      7.6135739    
  6  C               2.1717575 *    2.1717575 *    1.0865881 *    7.2129576      7.2129576      8.2009583    
  7  C               4.8014339      4.8014339      5.5319945      3.2629002      3.2629002      3.7555519    
  8  N               5.4478054      5.4478054      6.2175947      2.1106794 *    3.8304957      3.3914905    
  9  N               5.4478054      5.4478054      6.2175947      3.8304957      2.1106794 *    3.3914905    
 10  C               6.7148813      6.7148813      7.5842993      1.0921966 *    3.4004249      2.1564997 *  
 11  C               6.7148813      6.7148813      7.5842993      3.4004249      1.0921966 *    2.1564997 *  
 12  C               7.2911686      7.2911686      8.2088583      2.1895603 *    2.1895603 *    1.0786881 *  
 13  H               2.4948918 *    4.9795329      4.3121652      5.2109774      5.2109774      5.9458282    
 14  H               4.9795329      2.4948918 *    4.3121652      5.2109774      5.2109774      5.9458282    
 15  H                .0000000      4.3316802      2.4990739 *    7.3851040      7.3851040      8.3273339    
 16  H               4.3316802       .0000000      2.4990739 *    7.3851040      7.3851040      8.3273339    
 17  H               2.4990739 *    2.4990739 *     .0000000      8.2554409      8.2554409      9.2875464    
 18  H               7.3851040      7.3851040      8.2554409       .0000000      4.3515530      2.5469474 *  
 19  H               7.3851040      7.3851040      8.2554409      4.3515530       .0000000      2.5469474 *  
 20  H               8.3273339      8.3273339      9.2875464      2.5469474 *    2.5469474 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .52  TOTAL CPU TIME =   322.35   (   5.4 MIN) IS 94.53 PERCENT OF REAL TIME OF    341.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.96  TOTAL CPU TIME =   324.31   (   5.4 MIN) IS 94.55 PERCENT OF REAL TIME OF    343.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.192517107  -492.192517107    .042514619    .037308909       23801371    395501
   2  1  0  -492.214477786     -.021960679    .018255736    .007923641       23221083    437098
   3  2  0  -492.216046608     -.001568822    .006416938    .006959387       22746069    453460
   4  3  0  -492.216359180     -.000312572    .001462427    .001284203       22036044    474626
   5  4  0  -492.216380686     -.000021506    .000634989    .000632779       21038495    494852
   6  5  0  -492.216386538     -.000005851    .000470263    .000248324       20213700    511065
   7  6  0  -492.216388742     -.000002204    .000242281    .000185192       19672784    520941
   8  7  0  -492.216389238     -.000000497    .000121765    .000052726       18812106    535632
   9  8  0  -492.216389329     -.000000090    .000038592    .000023188       17983431    547538
  10  9  0  -492.216389335     -.000000006    .000014327    .000006523       16399612    570354
  11 10  0  -492.216389343     -.000000008    .000003162    .000001832       14721272    592302

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2163893427 AFTER  11 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  210.21  TOTAL CPU TIME =   534.52   (   8.9 MIN) IS 95.62 PERCENT OF REAL TIME OF    559.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.08  TOTAL CPU TIME =   536.60   (   8.9 MIN) IS 95.65 PERCENT OF REAL TIME OF    561.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     297343 BLOCKS, COMPUTED     381570 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   47.20  TOTAL CPU TIME =   583.80   (   9.7 MIN) IS 95.86 PERCENT OF REAL TIME OF    609.00

          NSERCH=  1     ENERGY=    -492.2163893

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.4716847              .0000000      .0000000      .0451542
  2  C            6.0      .0000000    -2.2898451     2.7797610              .0000000     -.0099505     -.0392807
  3  C            6.0      .0000000     2.2898451     2.7797610              .0000000      .0099505     -.0392807
  4  C            6.0      .0000000    -2.3018163     5.4975347              .0000000     -.0110790      .0409271
  5  C            6.0      .0000000     2.3018163     5.4975347              .0000000      .0110790      .0409271
  6  C            6.0      .0000000      .0000000     6.7928536              .0000000      .0000000     -.0011284
  7  C            6.0      .0000000      .0000000    -1.6077464              .0000000      .0000000     -.0672154
  8  N            7.0     2.2185999      .0000000    -2.6919791             -.0193143      .0000000      .0651954
  9  N            7.0    -2.2185999      .0000000    -2.6919791              .0193143      .0000000      .0651954
 10  C            6.0     2.2516618      .0000000    -5.3080619              .0117471      .0000000     -.0554213
 11  C            6.0    -2.2516618      .0000000    -5.3080619             -.0117471      .0000000     -.0554213
 12  C            6.0      .0000000      .0000000    -6.6662855              .0000000      .0000000      .0022194
 13  H            1.0      .0000000    -4.0509220     1.7756241              .0000000      .0008560      .0010129
 14  H            1.0      .0000000     4.0509220     1.7756241              .0000000     -.0008560      .0010129
 15  H            1.0      .0000000    -4.0928444     6.4900997              .0000000     -.0070551      .0020455
 16  H            1.0      .0000000     4.0928444     6.4900997              .0000000      .0070551      .0020455
 17  H            1.0      .0000000      .0000000     8.8462074              .0000000      .0000000      .0076565
 18  H            1.0     4.1116214      .0000000    -6.2027405              .0130311      .0000000     -.0061268
 19  H            1.0    -4.1116214      .0000000    -6.2027405             -.0130311      .0000000     -.0061268
 20  H            1.0      .0000000      .0000000    -8.7047105              .0000000      .0000000     -.0033908

          MAXIMUM GRADIENT =   .0672154    RMS GRADIENT =  .0222504
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0089001741
          PREDICTED ENERGY CHANGE WAS   -.0370216064 RATIO=   .240
          SEEKING GEOMETRY STEP SMALLER THAN    .30000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .218631
          RADIUS OF STEP TAKEN=    .21863  CURRENT TRUST RADIUS=    .30000
1NSERCH=   2

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7448552293
 C           6.0    .0000000000   1.1989018673   1.4856834495
 C           6.0    .0000000000   1.2037065300   2.8818590382
 C           6.0    .0000000000    .0000000000   3.5957967223
 C           6.0    .0000000000    .0000000000   -.8288190720
 N           7.0  -1.1588226538    .0000000000  -1.4515030919
 C           6.0  -1.1723235266    .0000000000  -2.7675474850
 C           6.0    .0000000000    .0000000000  -3.5328751027
 H           1.0    .0000000000   2.1360063178    .9467947470
 H           1.0    .0000000000   2.1479259682   3.4258520421
 H           1.0    .0000000000    .0000000000   4.6614053793
 H           1.0  -2.1517511444    .0000000000  -3.2723404931
 H           1.0    .0000000000    .0000000000  -4.5913050245

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.4093233 *    1.4093233 *    2.4526913 *    2.4526913 *    2.8509415 *    1.5736743 *  
  2  C               1.4093233 *     .0000000      2.3978037 *    1.3961839 *    2.7788187 *    2.4269206 *    2.6065854 *  
  3  C               1.4093233 *    2.3978037 *     .0000000      2.7788187 *    1.3961839 *    2.4269206 *    2.6065854 *  
  4  C               2.4526913 *    1.3961839 *    2.7788187 *     .0000000      2.4074131 *    1.3995058 *    3.9010308    
  5  C               2.4526913 *    2.7788187 *    1.3961839 *    2.4074131 *     .0000000      1.3995058 *    3.9010308    
  6  C               2.8509415 *    2.4269206 *    2.4269206 *    1.3995058 *    1.3995058 *     .0000000      4.4246158    
  7  C               1.5736743 *    2.6065854 *    2.6065854 *    3.9010308      3.9010308      4.4246158       .0000000    
  8  N               2.4833163 *    3.3774695      3.3774695      4.6443306      4.6443306      5.1786200      1.3155247 *  
  9  N               2.4833163 *    3.3774695      3.3774695      4.6443306      4.6443306      5.1786200      1.3155247 *  
 10  C               3.7028793      4.5718357      4.5718357      5.8939839      5.8939839      6.4704321      2.2656148 *  
 11  C               3.7028793      4.5718357      4.5718357      5.8939839      5.8939839      6.4704321      2.2656148 *  
 12  C               4.2777303      5.1597767      5.1597767      6.5266932      6.5266932      7.1286718      2.7040560 *  
 13  H               2.1455308 *    1.0810022 *    3.3781672      2.1479424 *    3.8598129      3.4029009      2.7776478 *  
 14  H               2.1455308 *    3.3781672      1.0810022 *    3.8598129      2.1479424 *    3.4029009      2.7776478 *  
 15  H               3.4353064      2.1598382 *    3.8685282      1.0897150 *    3.3954924      2.1546385 *    4.7661108    
 16  H               3.4353064      3.8685282      2.1598382 *    3.3954924      1.0897150 *    2.1546385 *    4.7661108    
 17  H               3.9165502      3.3944919      3.3944919      2.1484168 *    2.1484168 *    1.0656087 *    5.4902245    
 18  H               4.5571805      5.3578158      5.3578158      6.6297145      6.6297145      7.1973149      3.2558916    
 19  H               4.5571805      5.3578158      5.3578158      6.6297145      6.6297145      7.1973149      3.2558916    
 20  H               5.3361603      6.1941226      6.1941226      7.5694842      7.5694842      8.1871017      3.7624860    

                    N              N              C              C              C              H              H         

  1  C               2.4833163 *    2.4833163 *    3.7028793      3.7028793      4.2777303      2.1455308 *    2.1455308 *  
  2  C               3.3774695      3.3774695      4.5718357      4.5718357      5.1597767      1.0810022 *    3.3781672    
  3  C               3.3774695      3.3774695      4.5718357      4.5718357      5.1597767      3.3781672      1.0810022 *  
  4  C               4.6443306      4.6443306      5.8939839      5.8939839      6.5266932      2.1479424 *    3.8598129    
  5  C               4.6443306      4.6443306      5.8939839      5.8939839      6.5266932      3.8598129      2.1479424 *  
  6  C               5.1786200      5.1786200      6.4704321      6.4704321      7.1286718      3.4029009      3.4029009    
  7  C               1.3155247 *    1.3155247 *    2.2656148 *    2.2656148 *    2.7040560 *    2.7776478 *    2.7776478 *  
  8  N                .0000000      2.3176453 *    1.3161136 *    2.6769788 *    2.3822215 *    3.4142679      3.4142679    
  9  N               2.3176453 *     .0000000      2.6769788 *    1.3161136 *    2.3822215 *    3.4142679      3.4142679    
 10  C               1.3161136 *    2.6769788 *     .0000000      2.3446471 *    1.4000246 *    4.4422071      4.4422071    
 11  C               2.6769788 *    1.3161136 *    2.3446471 *     .0000000      1.4000246 *    4.4422071      4.4422071    
 12  C               2.3822215 *    2.3822215 *    1.4000246 *    1.4000246 *     .0000000      4.9628585      4.9628585    
 13  H               3.4142679      3.4142679      4.4422071      4.4422071      4.9628585       .0000000      4.2720126    
 14  H               3.4142679      3.4142679      4.4422071      4.4422071      4.9628585      4.2720126       .0000000    
 15  H               5.4539022      5.4539022      6.6592887      6.6592887      7.2826828      2.4790860 *    4.9495253    
 16  H               5.4539022      5.4539022      6.6592887      6.6592887      7.2826828      4.9495253      2.4790860 *  
 17  H               6.2217779      6.2217779      7.5208831      7.5208831      8.1942805      4.2849568      4.2849568    
 18  H               2.0739710 *    3.7782731      1.1018595 *    3.3621851      2.1674666 *    5.1955421      5.1955421    
 19  H               3.7782731      2.0739710 *    3.3621851      1.1018595 *    2.1674666 *    5.1955421      5.1955421    
 20  H               3.3468233      3.3468233      2.1680484 *    2.1680484 *    1.0584299 *    5.9357453      5.9357453    

                    H              H              H              H              H              H         

  1  C               3.4353064      3.4353064      3.9165502      4.5571805      4.5571805      5.3361603    
  2  C               2.1598382 *    3.8685282      3.3944919      5.3578158      5.3578158      6.1941226    
  3  C               3.8685282      2.1598382 *    3.3944919      5.3578158      5.3578158      6.1941226    
  4  C               1.0897150 *    3.3954924      2.1484168 *    6.6297145      6.6297145      7.5694842    
  5  C               3.3954924      1.0897150 *    2.1484168 *    6.6297145      6.6297145      7.5694842    
  6  C               2.1546385 *    2.1546385 *    1.0656087 *    7.1973149      7.1973149      8.1871017    
  7  C               4.7661108      4.7661108      5.4902245      3.2558916      3.2558916      3.7624860    
  8  N               5.4539022      5.4539022      6.2217779      2.0739710 *    3.7782731      3.3468233    
  9  N               5.4539022      5.4539022      6.2217779      3.7782731      2.0739710 *    3.3468233    
 10  C               6.6592887      6.6592887      7.5208831      1.1018595 *    3.3621851      2.1680484 *  
 11  C               6.6592887      6.6592887      7.5208831      3.3621851      1.1018595 *    2.1680484 *  
 12  C               7.2826828      7.2826828      8.1942805      2.1674666 *    2.1674666 *    1.0584299 *  
 13  H               2.4790860 *    4.9495253      4.2849568      5.1955421      5.1955421      5.9357453    
 14  H               4.9495253      2.4790860 *    4.2849568      5.1955421      5.1955421      5.9357453    
 15  H                .0000000      4.2958519      2.4779383 *    7.3559093      7.3559093      8.2999032    
 16  H               4.2958519       .0000000      2.4779383 *    7.3559093      7.3559093      8.2999032    
 17  H               2.4779383 *    2.4779383 *     .0000000      8.2203623      8.2203623      9.2527104    
 18  H               7.3559093      7.3559093      8.2203623       .0000000      4.3035023      2.5238265 *  
 19  H               7.3559093      7.3559093      8.2203623      4.3035023       .0000000      2.5238265 *  
 20  H               8.2999032      8.2999032      9.2527104      2.5238265 *    2.5238265 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .44  TOTAL CPU TIME =   584.24   (   9.7 MIN) IS 95.93 PERCENT OF REAL TIME OF    609.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.94  TOTAL CPU TIME =   586.18   (   9.8 MIN) IS 95.94 PERCENT OF REAL TIME OF    611.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.222400644  -492.222400644    .023242757    .018772393       24036952    392829
   2  1  0  -492.230386056     -.007985411    .013142945    .006381750       23305254    439336
   3  2  0  -492.231003144     -.000617088    .002510379    .003002324       22698837    456898
   4  3  0  -492.231079261     -.000076117    .001230663    .000553189       21613825    482751
   5  4  0  -492.231085473     -.000006212    .000309423    .000313509       20656868    500158
   6  5  0  -492.231086659     -.000001185    .000231049    .000137682       19557303    519504
   7  6  0  -492.231087058     -.000000400    .000137120    .000123685       18671672    536618
   8  7  0  -492.231087179     -.000000121    .000077084    .000037945       18051392    547024
   9  8  0  -492.231087205     -.000000026    .000013678    .000010257       17366897    556919
  10  9  0  -492.231087201      .000000003    .000006438    .000002791       15226488    585699

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2310872015 AFTER  10 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  187.07  TOTAL CPU TIME =   773.25   (  12.9 MIN) IS 96.18 PERCENT OF REAL TIME OF    804.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.07  TOTAL CPU TIME =   775.32   (  12.9 MIN) IS 96.19 PERCENT OF REAL TIME OF    806.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     295696 BLOCKS, COMPUTED     384293 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   47.85  TOTAL CPU TIME =   823.17   (  13.7 MIN) IS 96.39 PERCENT OF REAL TIME OF    854.00

          NSERCH=  2     ENERGY=    -492.2310872

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.4075723              .0000000      .0000000      .0005022
  2  C            6.0      .0000000    -2.2655960     2.8075346              .0000000     -.0060236      .0117408
  3  C            6.0      .0000000     2.2655960     2.8075346              .0000000      .0060236      .0117408
  4  C            6.0      .0000000    -2.2746755     5.4459239              .0000000     -.0053561     -.0025379
  5  C            6.0      .0000000     2.2746755     5.4459239              .0000000      .0053561     -.0025379
  6  C            6.0      .0000000      .0000000     6.7950705              .0000000      .0000000      .0274857
  7  C            6.0      .0000000      .0000000    -1.5662409              .0000000      .0000000     -.0266049
  8  N            7.0     2.1898573      .0000000    -2.7429431             -.0163328      .0000000     -.0076333
  9  N            7.0    -2.1898573      .0000000    -2.7429431              .0163328      .0000000     -.0076333
 10  C            6.0     2.2153702      .0000000    -5.2299064              .0023669      .0000000      .0232774
 11  C            6.0    -2.2153702      .0000000    -5.2299064             -.0023669      .0000000      .0232774
 12  C            6.0      .0000000      .0000000    -6.6761659              .0000000      .0000000     -.0383874
 13  H            1.0      .0000000    -4.0364666     1.7891826              .0000000     -.0022489     -.0036441
 14  H            1.0      .0000000     4.0364666     1.7891826              .0000000      .0022489     -.0036441
 15  H            1.0      .0000000    -4.0589915     6.4739216              .0000000     -.0082117      .0071501
 16  H            1.0      .0000000     4.0589915     6.4739216              .0000000      .0082117      .0071501
 17  H            1.0      .0000000      .0000000     8.8087789              .0000000      .0000000     -.0069433
 18  H            1.0     4.0662201      .0000000    -6.1838269              .0142277      .0000000     -.0117938
 19  H            1.0    -4.0662201      .0000000    -6.1838269             -.0142277      .0000000     -.0117938
 20  H            1.0      .0000000      .0000000    -8.6763084              .0000000      .0000000      .0108293

          MAXIMUM GRADIENT =   .0383874    RMS GRADIENT =  .0101841
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0146978588
          PREDICTED ENERGY CHANGE WAS   -.0152698721 RATIO=   .963
          SEEKING GEOMETRY STEP SMALLER THAN    .43726
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .229778
          RADIUS OF STEP TAKEN=    .22978  CURRENT TRUST RADIUS=    .43726
1NSERCH=   3

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7261896005
 C           6.0    .0000000000   1.1838606989   1.4777860471
 C           6.0    .0000000000   1.1888971694   2.8707857111
 C           6.0    .0000000000    .0000000000   3.5562981277
 C           6.0    .0000000000    .0000000000   -.7756001623
 N           7.0  -1.1775265107    .0000000000  -1.4567916876
 C           6.0  -1.1597411651    .0000000000  -2.7796075146
 C           6.0    .0000000000    .0000000000  -3.4793023931
 H           1.0    .0000000000   2.1294983150    .9551219940
 H           1.0    .0000000000   2.1277192634   3.4115879715
 H           1.0    .0000000000    .0000000000   4.6624462526
 H           1.0  -2.1196982293    .0000000000  -3.2503785722
 H           1.0    .0000000000    .0000000000  -4.6003847783

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.4022922 *    1.4022922 *    2.4520948 *    2.4520948 *    2.8301085 *    1.5017898 *  
  2  C               1.4022922 *     .0000000      2.3677214 *    1.3930088 *    2.7514411 *    2.3920156 *    2.5454421 *  
  3  C               1.4022922 *    2.3677214 *     .0000000      2.7514411 *    1.3930088 *    2.3920156 *    2.5454421 *  
  4  C               2.4520948 *    1.3930088 *    2.7514411 *     .0000000      2.3777943 *    1.3723716 *    3.8353105    
  5  C               2.4520948 *    2.7514411 *    1.3930088 *    2.3777943 *     .0000000      1.3723716 *    3.8353105    
  6  C               2.8301085 *    2.3920156 *    2.3920156 *    1.3723716 *    1.3723716 *     .0000000      4.3318983    
  7  C               1.5017898 *    2.5454421 *    2.5454421 *    3.8353105      3.8353105      4.3318983       .0000000    
  8  N               2.4803177 *    3.3763651      3.3763651      4.6398245      4.6398245      5.1495280      1.3603641 *  
  9  N               2.4803177 *    3.3763651      3.3763651      4.6398245      4.6398245      5.1495280      1.3603641 *  
 10  C               3.6926431      4.5685803      4.5685803      5.8894329      5.8894329      6.4411722      2.3153931 *  
 11  C               3.6926431      4.5685803      4.5685803      5.8894329      5.8894329      6.4411722      2.3153931 *  
 12  C               4.2054920      5.0964941      5.0964941      6.4604253      6.4604253      7.0356005      2.7037022 *  
 13  H               2.1417687 *    1.0804667 *    3.3543294      2.1341270 *    3.8316467      3.3616782      2.7441141 *  
 14  H               2.1417687 *    3.3543294      1.0804667 *    3.8316467      2.1341270 *    3.3616782      2.7441141 *  
 15  H               3.4261573      2.1518501 *    3.8348601      1.0834454 *    3.3604184      2.1326346 *    4.6967791    
 16  H               3.4261573      3.8348601      2.1518501 *    3.3604184      1.0834454 *    2.1326346 *    4.6967791    
 17  H               3.9362567      3.3975854      3.3975854      2.1502381 *    2.1502381 *    1.1061481 *    5.4380464    
 18  H               4.5062418      5.3150905      5.3150905      6.5859889      6.5859889      7.1290931      3.2584734    
 19  H               4.5062418      5.3150905      5.3150905      6.5859889      6.5859889      7.1290931      3.2584734    
 20  H               5.3265744      6.1923894      6.1923894      7.5651745      7.5651745      8.1566829      3.8247846    

                    N              N              C              C              C              H              H         

  1  C               2.4803177 *    2.4803177 *    3.6926431      3.6926431      4.2054920      2.1417687 *    2.1417687 *  
  2  C               3.3763651      3.3763651      4.5685803      4.5685803      5.0964941      1.0804667 *    3.3543294    
  3  C               3.3763651      3.3763651      4.5685803      4.5685803      5.0964941      3.3543294      1.0804667 *  
  4  C               4.6398245      4.6398245      5.8894329      5.8894329      6.4604253      2.1341270 *    3.8316467    
  5  C               4.6398245      4.6398245      5.8894329      5.8894329      6.4604253      3.8316467      2.1341270 *  
  6  C               5.1495280      5.1495280      6.4411722      6.4411722      7.0356005      3.3616782      3.3616782    
  7  C               1.3603641 *    1.3603641 *    2.3153931 *    2.3153931 *    2.7037022 *    2.7441141 *    2.7441141 *  
  8  N                .0000000      2.3550530 *    1.3229354 *    2.6856399 *    2.3403244 *    3.4261727      3.4261727    
  9  N               2.3550530 *     .0000000      2.6856399 *    1.3229354 *    2.3403244 *    3.4261727      3.4261727    
 10  C               1.3229354 *    2.6856399 *     .0000000      2.3194823 *    1.3544639 *    4.4528606      4.4528606    
 11  C               2.6856399 *    1.3229354 *    2.3194823 *     .0000000      1.3544639 *    4.4528606      4.4528606    
 12  C               2.3403244 *    2.3403244 *    1.3544639 *    1.3544639 *     .0000000      4.9192360      4.9192360    
 13  H               3.4261727      3.4261727      4.4528606      4.4528606      4.9192360       .0000000      4.2589966    
 14  H               3.4261727      3.4261727      4.4528606      4.4528606      4.9192360      4.2589966       .0000000    
 15  H               5.4419554      5.4419554      6.6485405      6.6485405      7.2119040      2.4564666 *    4.9150917    
 16  H               5.4419554      5.4419554      6.6485405      6.6485405      7.2119040      4.9150917      2.4564666 *  
 17  H               6.2315040      6.2315040      7.5318765      7.5318765      8.1417486      4.2753966      4.2753966    
 18  H               2.0259915 *    3.7534844      1.0691786 *    3.3130572      2.1320241 *    5.1685703      5.1685703    
 19  H               3.7534844      2.0259915 *    3.3130572      1.0691786 *    2.1320241 *    5.1685703      5.1685703    
 20  H               3.3568953      3.3568953      2.1587565 *    2.1587565 *    1.1210824 *    5.9496570      5.9496570    

                    H              H              H              H              H              H         

  1  C               3.4261573      3.4261573      3.9362567      4.5062418      4.5062418      5.3265744    
  2  C               2.1518501 *    3.8348601      3.3975854      5.3150905      5.3150905      6.1923894    
  3  C               3.8348601      2.1518501 *    3.3975854      5.3150905      5.3150905      6.1923894    
  4  C               1.0834454 *    3.3604184      2.1502381 *    6.5859889      6.5859889      7.5651745    
  5  C               3.3604184      1.0834454 *    2.1502381 *    6.5859889      6.5859889      7.5651745    
  6  C               2.1326346 *    2.1326346 *    1.1061481 *    7.1290931      7.1290931      8.1566829    
  7  C               4.6967791      4.6967791      5.4380464      3.2584734      3.2584734      3.8247846    
  8  N               5.4419554      5.4419554      6.2315040      2.0259915 *    3.7534844      3.3568953    
  9  N               5.4419554      5.4419554      6.2315040      3.7534844      2.0259915 *    3.3568953    
 10  C               6.6485405      6.6485405      7.5318765      1.0691786 *    3.3130572      2.1587565 *  
 11  C               6.6485405      6.6485405      7.5318765      3.3130572      1.0691786 *    2.1587565 *  
 12  C               7.2119040      7.2119040      8.1417486      2.1320241 *    2.1320241 *    1.1210824 *  
 13  H               2.4564666 *    4.9150917      4.2753966      5.1685703      5.1685703      5.9496570    
 14  H               4.9150917      2.4564666 *    4.2753966      5.1685703      5.1685703      5.9496570    
 15  H                .0000000      4.2554385      2.4681644 *    7.3076746      7.3076746      8.2896862    
 16  H               4.2554385       .0000000      2.4681644 *    7.3076746      7.3076746      8.2896862    
 17  H               2.4681644 *    2.4681644 *     .0000000      8.1918201      8.1918201      9.2628310    
 18  H               7.3076746      7.3076746      8.1918201       .0000000      4.2393965      2.5130932 *  
 19  H               7.3076746      7.3076746      8.1918201      4.2393965       .0000000      2.5130932 *  
 20  H               8.2896862      8.2896862      9.2628310      2.5130932 *    2.5130932 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .49  TOTAL CPU TIME =   823.66   (  13.7 MIN) IS 96.33 PERCENT OF REAL TIME OF    855.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.94  TOTAL CPU TIME =   825.60   (  13.8 MIN) IS 96.34 PERCENT OF REAL TIME OF    857.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.219766518  -492.219766518    .020806555    .021545442       24241016    389747
   2  1  0  -492.227127398     -.007360880    .007880399    .010868897       23444612    437466
   3  2  0  -492.227762489     -.000635091    .003884209    .005605991       22777453    457262
   4  3  0  -492.227924510     -.000162021    .001167971    .001368274       22139415    473133
   5  4  0  -492.227933424     -.000008914    .000398308    .000450928       20984554    495510
   6  5  0  -492.227935072     -.000001648    .000248673    .000136183       20093449    512057
   7  6  0  -492.227935433     -.000000362    .000125072    .000135245       18914593    531257
   8  7  0  -492.227935566     -.000000133    .000087857    .000042187       18259506    543163
   9  8  0  -492.227935606     -.000000040    .000023959    .000014237       17749414    550141
  10  9  0  -492.227935606     -.000000001    .000005500    .000002373       16148124    571435
  11 10  0  -492.227935607     -.000000001    .000001346    .000000723       13749737    603399

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2279356071 AFTER  11 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  211.16  TOTAL CPU TIME =  1036.76   (  17.3 MIN) IS 96.26 PERCENT OF REAL TIME OF   1077.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.13  TOTAL CPU TIME =  1038.89   (  17.3 MIN) IS 96.28 PERCENT OF REAL TIME OF   1079.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     294303 BLOCKS, COMPUTED     387389 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   47.71  TOTAL CPU TIME =  1086.60   (  18.1 MIN) IS 96.33 PERCENT OF REAL TIME OF   1128.00

          NSERCH=  3     ENERGY=    -492.2279356

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3722994              .0000000      .0000000     -.0288745
  2  C            6.0      .0000000    -2.2371723     2.7926107              .0000000      .0064170      .0130409
  3  C            6.0      .0000000     2.2371723     2.7926107              .0000000     -.0064170      .0130409
  4  C            6.0      .0000000    -2.2466899     5.4249984              .0000000      .0103235      .0118813
  5  C            6.0      .0000000     2.2466899     5.4249984              .0000000     -.0103235      .0118813
  6  C            6.0      .0000000      .0000000     6.7204290              .0000000      .0000000     -.0341701
  7  C            6.0      .0000000      .0000000    -1.4656718              .0000000      .0000000      .0685685
  8  N            7.0     2.2252024      .0000000    -2.7529371              .0173107      .0000000     -.0346073
  9  N            7.0    -2.2252024      .0000000    -2.7529371             -.0173107      .0000000     -.0346073
 10  C            6.0     2.1915930      .0000000    -5.2526966             -.0112497      .0000000     -.0302478
 11  C            6.0    -2.1915930      .0000000    -5.2526966              .0112497      .0000000     -.0302478
 12  C            6.0      .0000000      .0000000    -6.5749282              .0000000      .0000000      .0702158
 13  H            1.0      .0000000    -4.0241683     1.8049189              .0000000     -.0023151     -.0018092
 14  H            1.0      .0000000     4.0241683     1.8049189              .0000000      .0023151     -.0018092
 15  H            1.0      .0000000    -4.0208064     6.4469664              .0000000     -.0046875      .0050708
 16  H            1.0      .0000000     4.0208064     6.4469664              .0000000      .0046875      .0050708
 17  H            1.0      .0000000      .0000000     8.8107458              .0000000      .0000000      .0207873
 18  H            1.0     4.0056488      .0000000    -6.1423249             -.0034954      .0000000      .0038589
 19  H            1.0    -4.0056488      .0000000    -6.1423249              .0034954      .0000000      .0038589
 20  H            1.0      .0000000      .0000000    -8.6934667              .0000000      .0000000     -.0309022

          MAXIMUM GRADIENT =   .0702158    RMS GRADIENT =  .0178805
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS    .0031515944
          PREDICTED ENERGY CHANGE WAS   -.0078888731 RATIO=  -.399
          SEEKING GEOMETRY STEP SMALLER THAN    .11489
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .124460
              RFO LAMBDA FOR NON-TS MODES =   -.01639248
              RFO STEP HAS LENGTH         =    .122191
          TRIM/QA LAMBDA FOR NON-TS MODES =   -.07648599
          TRIM/QA STEP HAS LENGTH         =    .114889
          RADIUS OF STEP TAKEN=    .11489  CURRENT TRUST RADIUS=    .11489
1NSERCH=   4

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7417654984
 C           6.0    .0000000000   1.1867874948   1.4707864309
 C           6.0    .0000000000   1.1943445863   2.8629468332
 C           6.0    .0000000000    .0000000000   3.5694159031
 C           6.0    .0000000000    .0000000000   -.8025191346
 N           7.0  -1.1769376996    .0000000000  -1.4400997946
 C           6.0  -1.1671733771    .0000000000  -2.7663461642
 C           6.0    .0000000000    .0000000000  -3.5101796569
 H           1.0    .0000000000   2.1290267772    .9556964805
 H           1.0    .0000000000   2.1249566052   3.4080363196
 H           1.0    .0000000000    .0000000000   4.6542558647
 H           1.0  -2.1203537084    .0000000000  -3.2505111988
 H           1.0    .0000000000    .0000000000  -4.5871017424

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3928159 *    1.3928159 *    2.4343108 *    2.4343108 *    2.8276504 *    1.5442846 *  
  2  C               1.3928159 *     .0000000      2.3735750 *    1.3921809 *    2.7582423 *    2.4109563 *    2.5644459 *  
  3  C               1.3928159 *    2.3735750 *     .0000000      2.7582423 *    1.3921809 *    2.4109563 *    2.5644459 *  
  4  C               2.4343108 *    1.3921809 *    2.7582423 *     .0000000      2.3886892 *    1.3876446 *    3.8551394    
  5  C               2.4343108 *    2.7582423 *    1.3921809 *    2.3886892 *     .0000000      1.3876446 *    3.8551394    
  6  C               2.8276504 *    2.4109563 *    2.4109563 *    1.3876446 *    1.3876446 *     .0000000      4.3719350    
  7  C               1.5442846 *    2.5644459 *    2.5644459 *    3.8551394      3.8551394      4.3719350       .0000000    
  8  N               2.4790560 *    3.3566211      3.3566211      4.6182087      4.6182087      5.1459139      1.3385408 *  
  9  N               2.4790560 *    3.3566211      3.3566211      4.6182087      4.6182087      5.1459139      1.3385408 *  
 10  C               3.6971802      4.5523676      4.5523676      5.8717708      5.8717708      6.4423734      2.2844934 *  
 11  C               3.6971802      4.5523676      4.5523676      5.8717708      5.8717708      6.4423734      2.2844934 *  
 12  C               4.2519452      5.1203992      5.1203992      6.4840728      6.4840728      7.0795956      2.7076605 *  
 13  H               2.1397480 *    1.0738401 *    3.3555837      2.1239667 *    3.8317621      3.3710954      2.7611732 *  
 14  H               2.1397480 *    3.3555837      1.0738401 *    3.8317621      2.1239667 *    3.3710954      2.7611732 *  
 15  H               3.4094634      2.1524633 *    3.8367416      1.0784995 *    3.3637602      2.1310758 *    4.7163776    
 16  H               3.4094634      3.8367416      2.1524633 *    3.3637602      1.0784995 *    2.1310758 *    4.7163776    
 17  H               3.9124904      3.3974906      3.3974906      2.1529624 *    2.1529624 *    1.0848400 *    5.4567750    
 18  H               4.5204174      5.3098979      5.3098979      6.5800249      6.5800249      7.1419399      3.2386054    
 19  H               4.5204174      5.3098979      5.3098979      6.5800249      6.5800249      7.1419399      3.2386054    
 20  H               5.3288672      6.1730441      6.1730441      7.5451761      7.5451761      8.1565176      3.7845826    

                    N              N              C              C              C              H              H         

  1  C               2.4790560 *    2.4790560 *    3.6971802      3.6971802      4.2519452      2.1397480 *    2.1397480 *  
  2  C               3.3566211      3.3566211      4.5523676      4.5523676      5.1203992      1.0738401 *    3.3555837    
  3  C               3.3566211      3.3566211      4.5523676      4.5523676      5.1203992      3.3555837      1.0738401 *  
  4  C               4.6182087      4.6182087      5.8717708      5.8717708      6.4840728      2.1239667 *    3.8317621    
  5  C               4.6182087      4.6182087      5.8717708      5.8717708      6.4840728      3.8317621      2.1239667 *  
  6  C               5.1459139      5.1459139      6.4423734      6.4423734      7.0795956      3.3710954      3.3710954    
  7  C               1.3385408 *    1.3385408 *    2.2844934 *    2.2844934 *    2.7076605 *    2.7611732 *    2.7611732 *  
  8  N                .0000000      2.3538754 *    1.3262823 *    2.6932854 *    2.3812629 *    3.4143487      3.4143487    
  9  N               2.3538754 *     .0000000      2.6932854 *    1.3262823 *    2.3812629 *    3.4143487      3.4143487    
 10  C               1.3262823 *    2.6932854 *     .0000000      2.3343468 *    1.3840455 *    4.4439453      4.4439453    
 11  C               2.6932854 *    1.3262823 *    2.3343468 *     .0000000      1.3840455 *    4.4439453      4.4439453    
 12  C               2.3812629 *    2.3812629 *    1.3840455 *    1.3840455 *     .0000000      4.9474038      4.9474038    
 13  H               3.4143487      3.4143487      4.4439453      4.4439453      4.9474038       .0000000      4.2580536    
 14  H               3.4143487      3.4143487      4.4439453      4.4439453      4.9474038      4.2580536       .0000000    
 15  H               5.4226420      5.4226420      6.6333049      6.6333049      7.2372062      2.4523432 *    4.9102286    
 16  H               5.4226420      5.4226420      6.6333049      6.6333049      7.2372062      4.9102286      2.4523432 *  
 17  H               6.2069601      6.2069601      7.5118325      7.5118325      8.1644355      4.2675633      4.2675633    
 18  H               2.0414757 *    3.7616114      1.0690971 *    3.3229881      2.1361946 *    5.1692202      5.1692202    
 19  H               3.7616114      2.0414757 *    3.3229881      1.0690971 *    2.1361946 *    5.1692202      5.1692202    
 20  H               3.3598815      3.3598815      2.1627401 *    2.1627401 *    1.0769221 *    5.9376230      5.9376230    

                    H              H              H              H              H              H         

  1  C               3.4094634      3.4094634      3.9124904      4.5204174      4.5204174      5.3288672    
  2  C               2.1524633 *    3.8367416      3.3974906      5.3098979      5.3098979      6.1730441    
  3  C               3.8367416      2.1524633 *    3.3974906      5.3098979      5.3098979      6.1730441    
  4  C               1.0784995 *    3.3637602      2.1529624 *    6.5800249      6.5800249      7.5451761    
  5  C               3.3637602      1.0784995 *    2.1529624 *    6.5800249      6.5800249      7.5451761    
  6  C               2.1310758 *    2.1310758 *    1.0848400 *    7.1419399      7.1419399      8.1565176    
  7  C               4.7163776      4.7163776      5.4567750      3.2386054      3.2386054      3.7845826    
  8  N               5.4226420      5.4226420      6.2069601      2.0414757 *    3.7616114      3.3598815    
  9  N               5.4226420      5.4226420      6.2069601      3.7616114      2.0414757 *    3.3598815    
 10  C               6.6333049      6.6333049      7.5118325      1.0690971 *    3.3229881      2.1627401 *  
 11  C               6.6333049      6.6333049      7.5118325      3.3229881      1.0690971 *    2.1627401 *  
 12  C               7.2372062      7.2372062      8.1644355      2.1361946 *    2.1361946 *    1.0769221 *  
 13  H               2.4523432 *    4.9102286      4.2675633      5.1692202      5.1692202      5.9376230    
 14  H               4.9102286      2.4523432 *    4.2675633      5.1692202      5.1692202      5.9376230    
 15  H                .0000000      4.2499132      2.4634333 *    7.3039438      7.3039438      8.2727065    
 16  H               4.2499132       .0000000      2.4634333 *    7.3039438      7.3039438      8.2727065    
 17  H               2.4634333 *    2.4634333 *     .0000000      8.1842069      8.1842069      9.2413576    
 18  H               7.3039438      7.3039438      8.1842069       .0000000      4.2407074      2.5064665 *  
 19  H               7.3039438      7.3039438      8.1842069      4.2407074       .0000000      2.5064665 *  
 20  H               8.2727065      8.2727065      9.2413576      2.5064665 *    2.5064665 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .57  TOTAL CPU TIME =  1087.17   (  18.1 MIN) IS 96.38 PERCENT OF REAL TIME OF   1128.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.96  TOTAL CPU TIME =  1089.13   (  18.2 MIN) IS 96.38 PERCENT OF REAL TIME OF   1130.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.233108540  -492.233108540    .015038705    .014729839       24236161    390073
   2  1  0  -492.235916925     -.002808385    .004924058    .006751366       23260859    444279
   3  2  0  -492.236133265     -.000216340    .002302704    .003451666       22472235    465516
   4  3  0  -492.236181122     -.000047857    .000630830    .000734393       21636866    484930
   5  4  0  -492.236186472     -.000005350    .000300383    .000416121       20575473    504783
   6  5  0  -492.236187925     -.000001453    .000325928    .000176586       19670229    521172
   7  6  0  -492.236188568     -.000000643    .000112466    .000095493       19260329    529083
   8  7  0  -492.236188687     -.000000119    .000055821    .000024186       18308017    543118
   9  8  0  -492.236188706     -.000000019    .000011351    .000004837       17423087    555174
  10  9  0  -492.236188710     -.000000004    .000003065    .000001570       15052906    586058

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2361887104 AFTER  10 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  185.10  TOTAL CPU TIME =  1274.23   (  21.2 MIN) IS 96.46 PERCENT OF REAL TIME OF   1321.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.09  TOTAL CPU TIME =  1276.32   (  21.3 MIN) IS 96.47 PERCENT OF REAL TIME OF   1323.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     294419 BLOCKS, COMPUTED     387273 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   47.76  TOTAL CPU TIME =  1324.08   (  22.1 MIN) IS 96.58 PERCENT OF REAL TIME OF   1371.00

          NSERCH=  4     ENERGY=    -492.2361887

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.4017335              .0000000      .0000000      .0074283
  2  C            6.0      .0000000    -2.2427032     2.7793833              .0000000      .0049711      .0018286
  3  C            6.0      .0000000     2.2427032     2.7793833              .0000000     -.0049711      .0018286
  4  C            6.0      .0000000    -2.2569840     5.4101850              .0000000     -.0038997      .0004960
  5  C            6.0      .0000000     2.2569840     5.4101850              .0000000      .0038997      .0004960
  6  C            6.0      .0000000      .0000000     6.7452180              .0000000      .0000000      .0015987
  7  C            6.0      .0000000      .0000000    -1.5165413              .0000000      .0000000      .0091652
  8  N            7.0     2.2240898      .0000000    -2.7213940              .0094065      .0000000     -.0099214
  9  N            7.0    -2.2240898      .0000000    -2.7213940             -.0094065      .0000000     -.0099214
 10  C            6.0     2.2056379      .0000000    -5.2276362              .0083324      .0000000     -.0073737
 11  C            6.0    -2.2056379      .0000000    -5.2276362             -.0083324      .0000000     -.0073737
 12  C            6.0      .0000000      .0000000    -6.6332777              .0000000      .0000000     -.0060472
 13  H            1.0      .0000000    -4.0232772     1.8060045              .0000000      .0009321      .0018769
 14  H            1.0      .0000000     4.0232772     1.8060045              .0000000     -.0009321      .0018769
 15  H            1.0      .0000000    -4.0155857     6.4402548              .0000000     -.0004422      .0043017
 16  H            1.0      .0000000     4.0155857     6.4402548              .0000000      .0004422      .0043017
 17  H            1.0      .0000000      .0000000     8.7952683              .0000000      .0000000      .0072523
 18  H            1.0     4.0068875      .0000000    -6.1425755             -.0056168      .0000000      .0007468
 19  H            1.0    -4.0068875      .0000000    -6.1425755              .0056168      .0000000      .0007468
 20  H            1.0      .0000000      .0000000    -8.6683654              .0000000      .0000000     -.0033071

          MAXIMUM GRADIENT =   .0099214    RMS GRADIENT =  .0042045
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0082531034
          PREDICTED ENERGY CHANGE WAS   -.0082795169 RATIO=   .997
          SEEKING GEOMETRY STEP SMALLER THAN    .22978
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .101306
          RADIUS OF STEP TAKEN=    .10131  CURRENT TRUST RADIUS=    .22978
1NSERCH=   5

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7274213836
 C           6.0    .0000000000   1.1941346069   1.4686132307
 C           6.0    .0000000000   1.1869262723   2.8586794423
 C           6.0    .0000000000    .0000000000   3.5653977499
 C           6.0    .0000000000    .0000000000   -.8133694461
 N           7.0  -1.1637697665    .0000000000  -1.4255345263
 C           6.0  -1.1526710288    .0000000000  -2.7508840817
 C           6.0    .0000000000    .0000000000  -3.4993987311
 H           1.0    .0000000000   2.1303467057    .9529119363
 H           1.0    .0000000000   2.1225588289   3.3995400619
 H           1.0    .0000000000    .0000000000   4.6412446297
 H           1.0  -2.1275003460    .0000000000  -3.2501668729
 H           1.0    .0000000000    .0000000000  -4.5809594212

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.4054618 *    1.4054618 *    2.4394784 *    2.4394784 *    2.8379764 *    1.5407908 *  
  2  C               1.4054618 *     .0000000      2.3882692 *    1.3900849 *    2.7571244 *    2.4129780 *    2.5755392 *  
  3  C               1.4054618 *    2.3882692 *     .0000000      2.7571244 *    1.3900849 *    2.4129780 *    2.5755392 *  
  4  C               2.4394784 *    1.3900849 *    2.7571244 *     .0000000      2.3738525 *    1.3813923 *    3.8591109    
  5  C               2.4394784 *    2.7571244 *    1.3900849 *    2.3738525 *     .0000000      1.3813923 *    3.8591109    
  6  C               2.8379764 *    2.4129780 *    2.4129780 *    1.3813923 *    1.3813923 *     .0000000      4.3787672    
  7  C               1.5407908 *    2.5755392 *    2.5755392 *    3.8591109      3.8591109      4.3787672       .0000000    
  8  N               2.4473617 *    3.3401211      3.3401211      4.5953937      4.5953937      5.1248185      1.3149548 *  
  9  N               2.4473617 *    3.3401211      3.3401211      4.5953937      4.5953937      5.1248185      1.3149548 *  
 10  C               3.6643225      4.5341775      4.5341775      5.8484739      5.8484739      6.4205971      2.2544652 *  
 11  C               3.6643225      4.5341775      4.5341775      5.8484739      5.8484739      6.4205971      2.2544652 *  
 12  C               4.2268201      5.1095108      5.1095108      6.4679171      6.4679171      7.0647965      2.6860293 *  
 13  H               2.1422472 *    1.0688503 *    3.3642419      2.1264976 *    3.8257352      3.3709730      2.7673321 *  
 14  H               2.1422472 *    3.3642419      1.0688503 *    3.8257352      2.1264976 *    3.3709730      2.7673321 *  
 15  H               3.4125466      2.1425335 *    3.8378293      1.0807120 *    3.3533896      2.1290291 *    4.7174000    
 16  H               3.4125466      3.8378293      2.1425335 *    3.3533896      1.0807120 *    2.1290291 *    4.7174000    
 17  H               3.9138232      3.3899185      3.3899185      2.1415725 *    2.1415725 *    1.0758469 *    5.4546141    
 18  H               4.5108166      5.3121654      5.3121654      6.5767055      6.5767055      7.1399005      3.2348477    
 19  H               4.5108166      5.3121654      5.3121654      6.5767055      6.5767055      7.1399005      3.2348477    
 20  H               5.3083808      6.1663025      6.1663025      7.5337255      7.5337255      8.1463572      3.7675900    

                    N              N              C              C              C              H              H         

  1  C               2.4473617 *    2.4473617 *    3.6643225      3.6643225      4.2268201      2.1422472 *    2.1422472 *  
  2  C               3.3401211      3.3401211      4.5341775      4.5341775      5.1095108      1.0688503 *    3.3642419    
  3  C               3.3401211      3.3401211      4.5341775      4.5341775      5.1095108      3.3642419      1.0688503 *  
  4  C               4.5953937      4.5953937      5.8484739      5.8484739      6.4679171      2.1264976 *    3.8257352    
  5  C               4.5953937      4.5953937      5.8484739      5.8484739      6.4679171      3.8257352      2.1264976 *  
  6  C               5.1248185      5.1248185      6.4205971      6.4205971      7.0647965      3.3709730      3.3709730    
  7  C               1.3149548 *    1.3149548 *    2.2544652 *    2.2544652 *    2.6860293 *    2.7673321 *    2.7673321 *  
  8  N                .0000000      2.3275395 *    1.3253960 *    2.6687917 *    2.3780817 *    3.3984915      3.3984915    
  9  N               2.3275395 *     .0000000      2.6687917 *    1.3253960 *    2.3780817 *    3.3984915      3.3984915    
 10  C               1.3253960 *    2.6687917 *     .0000000      2.3053421 *    1.3743816 *    4.4255093      4.4255093    
 11  C               2.6687917 *    1.3253960 *    2.3053421 *     .0000000      1.3743816 *    4.4255093      4.4255093    
 12  C               2.3780817 *    2.3780817 *    1.3743816 *    1.3743816 *     .0000000      4.9357317      4.9357317    
 13  H               3.3984915      3.3984915      4.4255093      4.4255093      4.9357317       .0000000      4.2606934    
 14  H               3.3984915      3.3984915      4.4255093      4.4255093      4.9357317      4.2606934       .0000000    
 15  H               5.3982368      5.3982368      6.6076943      6.6076943      7.2180754      2.4466405 *    4.9064442    
 16  H               5.3982368      5.3982368      6.6076943      6.6076943      7.2180754      4.9064442      2.4466405 *  
 17  H               6.1773918      6.1773918      7.4814582      7.4814582      8.1406434      4.2593632      4.2593632    
 18  H               2.0635067 *    3.7632090      1.0952513 *    3.3179523      2.1420491 *    5.1701553      5.1701553    
 19  H               3.7632090      2.0635067 *    3.3179523      1.0952513 *    2.1420491 *    5.1701553      5.1701553    
 20  H               3.3631929      3.3631929      2.1628283 *    2.1628283 *    1.0815607 *    5.9297647      5.9297647    

                    H              H              H              H              H              H         

  1  C               3.4125466      3.4125466      3.9138232      4.5108166      4.5108166      5.3083808    
  2  C               2.1425335 *    3.8378293      3.3899185      5.3121654      5.3121654      6.1663025    
  3  C               3.8378293      2.1425335 *    3.3899185      5.3121654      5.3121654      6.1663025    
  4  C               1.0807120 *    3.3533896      2.1415725 *    6.5767055      6.5767055      7.5337255    
  5  C               3.3533896      1.0807120 *    2.1415725 *    6.5767055      6.5767055      7.5337255    
  6  C               2.1290291 *    2.1290291 *    1.0758469 *    7.1399005      7.1399005      8.1463572    
  7  C               4.7174000      4.7174000      5.4546141      3.2348477      3.2348477      3.7675900    
  8  N               5.3982368      5.3982368      6.1773918      2.0635067 *    3.7632090      3.3631929    
  9  N               5.3982368      5.3982368      6.1773918      3.7632090      2.0635067 *    3.3631929    
 10  C               6.6076943      6.6076943      7.4814582      1.0952513 *    3.3179523      2.1628283 *  
 11  C               6.6076943      6.6076943      7.4814582      3.3179523      1.0952513 *    2.1628283 *  
 12  C               7.2180754      7.2180754      8.1406434      2.1420491 *    2.1420491 *    1.0815607 *  
 13  H               2.4466405 *    4.9064442      4.2593632      5.1701553      5.1701553      5.9297647    
 14  H               4.9064442      2.4466405 *    4.2593632      5.1701553      5.1701553      5.9297647    
 15  H                .0000000      4.2451177      2.4590824 *    7.2972677      7.2972677      8.2579433    
 16  H               4.2451177       .0000000      2.4590824 *    7.2972677      7.2972677      8.2579433    
 17  H               2.4590824 *    2.4590824 *     .0000000      8.1731654      8.1731654      9.2222041    
 18  H               7.2972677      7.2972677      8.1731654       .0000000      4.2550007      2.5094355 *  
 19  H               7.2972677      7.2972677      8.1731654      4.2550007       .0000000      2.5094355 *  
 20  H               8.2579433      8.2579433      9.2222041      2.5094355 *    2.5094355 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .50  TOTAL CPU TIME =  1324.58   (  22.1 MIN) IS 96.54 PERCENT OF REAL TIME OF   1372.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.89  TOTAL CPU TIME =  1326.47   (  22.1 MIN) IS 96.54 PERCENT OF REAL TIME OF   1374.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.234954543  -492.234954543    .009756630    .006918585       24370537    388442
   2  1  0  -492.235994782     -.001040239    .003746088    .002207643       23062275    452791
   3  2  0  -492.236098897     -.000104115    .001223236    .001676050       22296104    471392
   4  3  0  -492.236121852     -.000022956    .000426516    .000292889       21558163    488212
   5  4  0  -492.236123281     -.000001428    .000177484    .000178732       20111407    514025
   6  5  0  -492.236123645     -.000000364    .000143494    .000059220       19290425    527469
   7  6  0  -492.236123733     -.000000088    .000069884    .000059249       18172217    545751
   8  7  0  -492.236123767     -.000000034    .000029708    .000010950       17707828    552314
   9  8  0  -492.236123772     -.000000005    .000009060    .000005258       16584198    567332
  10  9  0  -492.236123773     -.000000001    .000001911    .000001345       14889464    589590

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2361237728 AFTER  10 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  185.20  TOTAL CPU TIME =  1511.67   (  25.2 MIN) IS 96.53 PERCENT OF REAL TIME OF   1566.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.12  TOTAL CPU TIME =  1513.79   (  25.2 MIN) IS 96.54 PERCENT OF REAL TIME OF   1568.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     293014 BLOCKS, COMPUTED     388945 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   48.13  TOTAL CPU TIME =  1561.92   (  26.0 MIN) IS 96.59 PERCENT OF REAL TIME OF   1617.00

          NSERCH=  5     ENERGY=    -492.2361238

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3746271              .0000000      .0000000     -.0088975
  2  C            6.0      .0000000    -2.2565872     2.7752766              .0000000     -.0115458      .0088949
  3  C            6.0      .0000000     2.2565872     2.7752766              .0000000      .0115458      .0088949
  4  C            6.0      .0000000    -2.2429654     5.4021208              .0000000      .0071838      .0011759
  5  C            6.0      .0000000     2.2429654     5.4021208              .0000000     -.0071838      .0011759
  6  C            6.0      .0000000      .0000000     6.7376248              .0000000      .0000000      .0044614
  7  C            6.0      .0000000      .0000000    -1.5370454              .0000000      .0000000     -.0238821
  8  N            7.0     2.1992060      .0000000    -2.6938696             -.0100539      .0000000      .0065086
  9  N            7.0    -2.1992060      .0000000    -2.6938696              .0100539      .0000000      .0065086
 10  C            6.0     2.1782324      .0000000    -5.1984171             -.0226989      .0000000      .0020914
 11  C            6.0    -2.1782324      .0000000    -5.1984171              .0226989      .0000000      .0020914
 12  C            6.0      .0000000      .0000000    -6.6129047              .0000000      .0000000      .0019564
 13  H            1.0      .0000000    -4.0257715     1.8007425              .0000000      .0048207      .0024783
 14  H            1.0      .0000000     4.0257715     1.8007425              .0000000     -.0048207      .0024783
 15  H            1.0      .0000000    -4.0110546     6.4241992              .0000000     -.0020376      .0038734
 16  H            1.0      .0000000     4.0110546     6.4241992              .0000000      .0020376      .0038734
 17  H            1.0      .0000000      .0000000     8.7706806              .0000000      .0000000      .0007902
 18  H            1.0     4.0203927      .0000000    -6.1419248              .0105526      .0000000     -.0086490
 19  H            1.0    -4.0203927      .0000000    -6.1419248             -.0105526      .0000000     -.0086490
 20  H            1.0      .0000000      .0000000    -8.6567581              .0000000      .0000000     -.0071754

          MAXIMUM GRADIENT =   .0238821    RMS GRADIENT =  .0071317
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS    .0000649376
          PREDICTED ENERGY CHANGE WAS   -.0016154527 RATIO=  -.040
          SEEKING GEOMETRY STEP SMALLER THAN    .05065
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .072310
              RFO LAMBDA FOR NON-TS MODES =   -.00311490
              RFO STEP HAS LENGTH         =    .071427
          TRIM/QA LAMBDA FOR NON-TS MODES =   -.15479225
          TRIM/QA STEP HAS LENGTH         =    .050653
          RADIUS OF STEP TAKEN=    .05065  CURRENT TRUST RADIUS=    .05065
1NSERCH=   6

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7295130218
 C           6.0    .0000000000   1.1887152578   1.4625898581
 C           6.0    .0000000000   1.1892018542   2.8569734783
 C           6.0    .0000000000    .0000000000   3.5617485331
 C           6.0    .0000000000    .0000000000   -.8024037271
 N           7.0  -1.1662387602    .0000000000  -1.4256569032
 C           6.0  -1.1622398958    .0000000000  -2.7489497876
 C           6.0    .0000000000    .0000000000  -3.4981862716
 H           1.0    .0000000000   2.1329848692    .9513237337
 H           1.0    .0000000000   2.1202445952   3.3952418618
 H           1.0    .0000000000    .0000000000   4.6377251448
 H           1.0  -2.1220748927    .0000000000  -3.2447552738
 H           1.0    .0000000000    .0000000000  -4.5752760903

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3965836 *    1.3965836 *    2.4372708 *    2.4372708 *    2.8322355 *    1.5319167 *  
  2  C               1.3965836 *     .0000000      2.3774305 *    1.3943837 *    2.7565913 *    2.4123663 *    2.5579757 *  
  3  C               1.3965836 *    2.3774305 *     .0000000      2.7565913 *    1.3943837 *    2.4123663 *    2.5579757 *  
  4  C               2.4372708 *    1.3943837 *    2.7565913 *     .0000000      2.3784037 *    1.3823563 *    3.8477581    
  5  C               2.4372708 *    2.7565913 *    1.3943837 *    2.3784037 *     .0000000      1.3823563 *    3.8477581    
  6  C               2.8322355 *    2.4123663 *    2.4123663 *    1.3823563 *    1.3823563 *     .0000000      4.3641523    
  7  C               1.5319167 *    2.5579757 *    2.5579757 *    3.8477581      3.8477581      4.3641523       .0000000    
  8  N               2.4504837 *    3.3339355      3.3339355      4.5951319      4.5951319      5.1219455      1.3223303 *  
  9  N               2.4504837 *    3.3339355      3.3339355      4.5951319      4.5951319      5.1219455      1.3223303 *  
 10  C               3.6674930      4.5277933      4.5277933      5.8473394      5.8473394      6.4168306      2.2671222 *  
 11  C               3.6674930      4.5277933      4.5277933      5.8473394      5.8473394      6.4168306      2.2671222 *  
 12  C               4.2276993      5.1012100      5.1012100      6.4654665      6.4654665      7.0599348      2.6957825 *  
 13  H               2.1444870 *    1.0737961 *    3.3608161      2.1265529 *    3.8299381      3.3710447      2.7613737 *  
 14  H               2.1444870 *    3.3608161      1.0737961 *    3.8299381      2.1265529 *    3.3710447      2.7613737 *  
 15  H               3.4061044      2.1454348 *    3.8320176      1.0754410 *    3.3529343      2.1267726 *    4.7027296    
 16  H               3.4061044      3.8320176      2.1454348 *    3.3529343      1.0754410 *    2.1267726 *    4.7027296    
 17  H               3.9082121      3.3903581      3.3903581      2.1413261 *    2.1413261 *    1.0759766 *    5.4401289    
 18  H               4.5053313      5.2986172      5.2986172      6.5687515      6.5687515      7.1296350      3.2354726    
 19  H               4.5053313      5.2986172      5.2986172      6.5687515      6.5687515      7.1296350      3.2354726    
 20  H               5.3047891      6.1537687      6.1537687      7.5267878      7.5267878      8.1370246      3.7728724    

                    N              N              C              C              C              H              H         

  1  C               2.4504837 *    2.4504837 *    3.6674930      3.6674930      4.2276993      2.1444870 *    2.1444870 *  
  2  C               3.3339355      3.3339355      4.5277933      4.5277933      5.1012100      1.0737961 *    3.3608161    
  3  C               3.3339355      3.3339355      4.5277933      4.5277933      5.1012100      3.3608161      1.0737961 *  
  4  C               4.5951319      4.5951319      5.8473394      5.8473394      6.4654665      2.1265529 *    3.8299381    
  5  C               4.5951319      4.5951319      5.8473394      5.8473394      6.4654665      3.8299381      2.1265529 *  
  6  C               5.1219455      5.1219455      6.4168306      6.4168306      7.0599348      3.3710447      3.3710447    
  7  C               1.3223303 *    1.3223303 *    2.2671222 *    2.2671222 *    2.6957825 *    2.7613737 *    2.7613737 *  
  8  N                .0000000      2.3324775 *    1.3232989 *    2.6782302 *    2.3781276 *    3.3999668      3.3999668    
  9  N               2.3324775 *     .0000000      2.6782302 *    1.3232989 *    2.3781276 *    3.3999668      3.3999668    
 10  C               1.3232989 *    2.6782302 *     .0000000      2.3244798 *    1.3828076 *    4.4263360      4.4263360    
 11  C               2.6782302 *    1.3232989 *    2.3244798 *     .0000000      1.3828076 *    4.4263360      4.4263360    
 12  C               2.3781276 *    2.3781276 *    1.3828076 *    1.3828076 *     .0000000      4.9343453      4.9343453    
 13  H               3.3999668      3.3999668      4.4263360      4.4263360      4.9343453       .0000000      4.2659697    
 14  H               3.3999668      3.3999668      4.4263360      4.4263360      4.9343453      4.2659697       .0000000    
 15  H               5.3941278      5.3941278      6.6028274      6.6028274      7.2121279      2.4439513 *    4.9053743    
 16  H               5.3941278      5.3941278      6.6028274      6.6028274      7.2121279      4.9053743      2.4439513 *  
 17  H               6.1745214      6.1745214      7.4775509      7.4775509      8.1359114      4.2590116      4.2590116    
 18  H               2.0549310 *    3.7579417      1.0803269 *    3.3215278      2.1371544 *    5.1633231      5.1633231    
 19  H               3.7579417      2.0549310 *    3.3215278      1.0803269 *    2.1371544 *    5.1633231      5.1633231    
 20  H               3.3586030      3.3586030      2.1647793 *    2.1647793 *    1.0770898 *    5.9239286      5.9239286    

                    H              H              H              H              H              H         

  1  C               3.4061044      3.4061044      3.9082121      4.5053313      4.5053313      5.3047891    
  2  C               2.1454348 *    3.8320176      3.3903581      5.2986172      5.2986172      6.1537687    
  3  C               3.8320176      2.1454348 *    3.3903581      5.2986172      5.2986172      6.1537687    
  4  C               1.0754410 *    3.3529343      2.1413261 *    6.5687515      6.5687515      7.5267878    
  5  C               3.3529343      1.0754410 *    2.1413261 *    6.5687515      6.5687515      7.5267878    
  6  C               2.1267726 *    2.1267726 *    1.0759766 *    7.1296350      7.1296350      8.1370246    
  7  C               4.7027296      4.7027296      5.4401289      3.2354726      3.2354726      3.7728724    
  8  N               5.3941278      5.3941278      6.1745214      2.0549310 *    3.7579417      3.3586030    
  9  N               5.3941278      5.3941278      6.1745214      3.7579417      2.0549310 *    3.3586030    
 10  C               6.6028274      6.6028274      7.4775509      1.0803269 *    3.3215278      2.1647793 *  
 11  C               6.6028274      6.6028274      7.4775509      3.3215278      1.0803269 *    2.1647793 *  
 12  C               7.2121279      7.2121279      8.1359114      2.1371544 *    2.1371544 *    1.0770898 *  
 13  H               2.4439513 *    4.9053743      4.2590116      5.1633231      5.1633231      5.9239286    
 14  H               4.9053743      2.4439513 *    4.2590116      5.1633231      5.1633231      5.9239286    
 15  H                .0000000      4.2404892      2.4574788 *    7.2861650      7.2861650      8.2477023    
 16  H               4.2404892       .0000000      2.4574788 *    7.2861650      7.2861650      8.2477023    
 17  H               2.4574788 *    2.4574788 *     .0000000      8.1631305      8.1631305      9.2130012    
 18  H               7.2861650      7.2861650      8.1631305       .0000000      4.2441498      2.5046931 *  
 19  H               7.2861650      7.2861650      8.1631305      4.2441498       .0000000      2.5046931 *  
 20  H               8.2477023      8.2477023      9.2130012      2.5046931 *    2.5046931 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .46  TOTAL CPU TIME =  1562.38   (  26.0 MIN) IS 96.56 PERCENT OF REAL TIME OF   1618.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    2.00  TOTAL CPU TIME =  1564.38   (  26.1 MIN) IS 96.57 PERCENT OF REAL TIME OF   1620.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.237319563  -492.237319563    .004376149    .004456050       24388147    388072
   2  1  0  -492.237657779     -.000338217    .001752896    .000977481       22752743    461403
   3  2  0  -492.237686385     -.000028605    .000982557    .000654211       21695747    483262
   4  3  0  -492.237691510     -.000005125    .000155104    .000161781       20849714    501094
   5  4  0  -492.237691885     -.000000375    .000108375    .000060388       19497531    522309
   6  5  0  -492.237691979     -.000000095    .000058577    .000056523       18327588    543085
   7  6  0  -492.237692013     -.000000033    .000033745    .000022384       17480322    555280
   8  7  0  -492.237692022     -.000000010    .000018757    .000013380       16544621    569527
   9  8  0  -492.237692023     -.000000001    .000004472    .000002066       15644348    580168

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2376920230 AFTER   9 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  163.22  TOTAL CPU TIME =  1727.60   (  28.8 MIN) IS 96.62 PERCENT OF REAL TIME OF   1788.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.08  TOTAL CPU TIME =  1729.68   (  28.8 MIN) IS 96.63 PERCENT OF REAL TIME OF   1790.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     292633 BLOCKS, COMPUTED     389326 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   48.69  TOTAL CPU TIME =  1778.37   (  29.6 MIN) IS 96.70 PERCENT OF REAL TIME OF   1839.00

          NSERCH=  6     ENERGY=    -492.2376920

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3785797              .0000000      .0000000     -.0031081
  2  C            6.0      .0000000    -2.2463461     2.7638941              .0000000      .0002535      .0010367
  3  C            6.0      .0000000     2.2463461     2.7638941              .0000000     -.0002535      .0010367
  4  C            6.0      .0000000    -2.2472656     5.3988970              .0000000      .0007821      .0066395
  5  C            6.0      .0000000     2.2472656     5.3988970              .0000000     -.0007821      .0066395
  6  C            6.0      .0000000      .0000000     6.7307288              .0000000      .0000000      .0037079
  7  C            6.0      .0000000      .0000000    -1.5163232              .0000000      .0000000     -.0055000
  8  N            7.0     2.2038717      .0000000    -2.6941009             -.0062314      .0000000     -.0017840
  9  N            7.0    -2.2038717      .0000000    -2.6941009              .0062314      .0000000     -.0017840
 10  C            6.0     2.1963149      .0000000    -5.1947619             -.0016212      .0000000      .0019180
 11  C            6.0    -2.1963149      .0000000    -5.1947619              .0016212      .0000000      .0019180
 12  C            6.0      .0000000      .0000000    -6.6106135              .0000000      .0000000     -.0072973
 13  H            1.0      .0000000    -4.0307569     1.7977412              .0000000      .0008649      .0019102
 14  H            1.0      .0000000     4.0307569     1.7977412              .0000000     -.0008649      .0019102
 15  H            1.0      .0000000    -4.0066813     6.4160768              .0000000      .0012757      .0023126
 16  H            1.0      .0000000     4.0066813     6.4160768              .0000000     -.0012757      .0023126
 17  H            1.0      .0000000      .0000000     8.7640297              .0000000      .0000000      .0006931
 18  H            1.0     4.0101401      .0000000    -6.1316984              .0010663      .0000000     -.0044496
 19  H            1.0    -4.0101401      .0000000    -6.1316984             -.0010663      .0000000     -.0044496
 20  H            1.0      .0000000      .0000000    -8.6460181              .0000000      .0000000     -.0036624

          MAXIMUM GRADIENT =   .0072973    RMS GRADIENT =  .0024957
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0015682502
          PREDICTED ENERGY CHANGE WAS   -.0014917831 RATIO=  1.051
          SEEKING GEOMETRY STEP SMALLER THAN    .10131
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .089436
          RADIUS OF STEP TAKEN=    .08944  CURRENT TRUST RADIUS=    .10131
1NSERCH=   7

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7339250363
 C           6.0    .0000000000   1.1884881021   1.4568951031
 C           6.0    .0000000000   1.1893569799   2.8390153431
 C           6.0    .0000000000    .0000000000   3.5535101478
 C           6.0    .0000000000    .0000000000   -.7938234293
 N           7.0  -1.1754844725    .0000000000  -1.4164165031
 C           6.0  -1.1646282512    .0000000000  -2.7447928451
 C           6.0    .0000000000    .0000000000  -3.4852315754
 H           1.0    .0000000000   2.1346885131    .9475506910
 H           1.0    .0000000000   2.1189597274   3.3856490773
 H           1.0    .0000000000    .0000000000   4.6295418250
 H           1.0  -2.1171333507    .0000000000  -3.2327229794
 H           1.0    .0000000000    .0000000000  -4.5616232331

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3911110 *    1.3911110 *    2.4178452 *    2.4178452 *    2.8195851 *    1.5277485 *  
  2  C               1.3911110 *     .0000000      2.3769762 *    1.3821205 *    2.7503461 *    2.4100412 *    2.5452383 *  
  3  C               1.3911110 *    2.3769762 *     .0000000      2.7503461 *    1.3821205 *    2.4100412 *    2.5452383 *  
  4  C               2.4178452 *    1.3821205 *    2.7503461 *     .0000000      2.3787140 *    1.3874699 *    3.8225760    
  5  C               2.4178452 *    2.7503461 *    1.3821205 *    2.3787140 *     .0000000      1.3874699 *    3.8225760    
  6  C               2.8195851 *    2.4100412 *    2.4100412 *    1.3874699 *    1.3874699 *     .0000000      4.3473336    
  7  C               1.5277485 *    2.5452383 *    2.5452383 *    3.8225760      3.8225760      4.3473336       .0000000    
  8  N               2.4506596 *    3.3241822      3.3241822      4.5722023      4.5722023      5.1070475      1.3301826 *  
  9  N               2.4506596 *    3.3241822      3.3241822      4.5722023      4.5722023      5.1070475      1.3301826 *  
 10  C               3.6684925      4.5191863      4.5191863      5.8266494      5.8266494      6.4050745      2.2721445 *  
 11  C               3.6684925      4.5191863      4.5191863      5.8266494      5.8266494      6.4050745      2.2721445 *  
 12  C               4.2191566      5.0830227      5.0830227      6.4351122      6.4351122      7.0387417      2.6914081 *  
 13  H               2.1453510 *    1.0745822 *    3.3619837      2.1145426 *    3.8245153      3.3686674      2.7548646 *  
 14  H               2.1453510 *    3.3619837      1.0745822 *    3.8245153      2.1145426 *    3.3686674      2.7548646 *  
 15  H               3.3943528      2.1414643 *    3.8287469      1.0784107 *    3.3531728      2.1255982 *    4.6859344    
 16  H               3.3943528      3.8287469      2.1414643 *    3.3531728      1.0784107 *    2.1255982 *    4.6859344    
 17  H               3.8956168      3.3879479      3.3879479      2.1495477 *    2.1495477 *    1.0760317 *    5.4233653    
 18  H               4.4962818      5.2808404      5.2808404      6.5393295      6.5393295      7.1088124      3.2296261    
 19  H               4.4962818      5.2808404      5.2808404      6.5393295      6.5393295      7.1088124      3.2296261    
 20  H               5.2955483      6.1347426      6.1347426      7.4956001      7.4956001      8.1151334      3.7677998    

                    N              N              C              C              C              H              H         

  1  C               2.4506596 *    2.4506596 *    3.6684925      3.6684925      4.2191566      2.1453510 *    2.1453510 *  
  2  C               3.3241822      3.3241822      4.5191863      4.5191863      5.0830227      1.0745822 *    3.3619837    
  3  C               3.3241822      3.3241822      4.5191863      4.5191863      5.0830227      3.3619837      1.0745822 *  
  4  C               4.5722023      4.5722023      5.8266494      5.8266494      6.4351122      2.1145426 *    3.8245153    
  5  C               4.5722023      4.5722023      5.8266494      5.8266494      6.4351122      3.8245153      2.1145426 *  
  6  C               5.1070475      5.1070475      6.4050745      6.4050745      7.0387417      3.3686674      3.3686674    
  7  C               1.3301826 *    1.3301826 *    2.2721445 *    2.2721445 *    2.6914081 *    2.7548646 *    2.7548646 *  
  8  N                .0000000      2.3509689 *    1.3284207 *    2.6908570 *    2.3794452 *    3.3951435      3.3951435    
  9  N               2.3509689 *     .0000000      2.6908570 *    1.3284207 *    2.3794452 *    3.3951435      3.3951435    
 10  C               1.3284207 *    2.6908570 *     .0000000      2.3292565 *    1.3800755 *    4.4211599      4.4211599    
 11  C               2.6908570 *    1.3284207 *    2.3292565 *     .0000000      1.3800755 *    4.4211599      4.4211599    
 12  C               2.3794452 *    2.3794452 *    1.3800755 *    1.3800755 *     .0000000      4.9200055      4.9200055    
 13  H               3.3951435      3.3951435      4.4211599      4.4211599      4.9200055       .0000000      4.2693770    
 14  H               3.3951435      3.3951435      4.4211599      4.4211599      4.9200055      4.2693770       .0000000    
 15  H               5.3788092      5.3788092      6.5900431      6.5900431      7.1902011      2.4381491 *    4.9028407    
 16  H               5.3788092      5.3788092      6.5900431      6.5900431      7.1902011      4.9028407      2.4381491 *  
 17  H               6.1591701      6.1591701      7.4657331      7.4657331      8.1147734      4.2560491      4.2560491    
 18  H               2.0458915 *    3.7603592      1.0702064 *    3.3178359      2.1321384 *    5.1491588      5.1491588    
 19  H               3.7603592      2.0458915 *    3.3178359      1.0702064 *    2.1321384 *    5.1491588      5.1491588    
 20  H               3.3576910      3.3576910      2.1580620 *    2.1580620 *    1.0763917 *    5.9082901      5.9082901    

                    H              H              H              H              H              H         

  1  C               3.3943528      3.3943528      3.8956168      4.4962818      4.4962818      5.2955483    
  2  C               2.1414643 *    3.8287469      3.3879479      5.2808404      5.2808404      6.1347426    
  3  C               3.8287469      2.1414643 *    3.3879479      5.2808404      5.2808404      6.1347426    
  4  C               1.0784107 *    3.3531728      2.1495477 *    6.5393295      6.5393295      7.4956001    
  5  C               3.3531728      1.0784107 *    2.1495477 *    6.5393295      6.5393295      7.4956001    
  6  C               2.1255982 *    2.1255982 *    1.0760317 *    7.1088124      7.1088124      8.1151334    
  7  C               4.6859344      4.6859344      5.4233653      3.2296261      3.2296261      3.7677998    
  8  N               5.3788092      5.3788092      6.1591701      2.0458915 *    3.7603592      3.3576910    
  9  N               5.3788092      5.3788092      6.1591701      3.7603592      2.0458915 *    3.3576910    
 10  C               6.5900431      6.5900431      7.4657331      1.0702064 *    3.3178359      2.1580620 *  
 11  C               6.5900431      6.5900431      7.4657331      3.3178359      1.0702064 *    2.1580620 *  
 12  C               7.1902011      7.1902011      8.1147734      2.1321384 *    2.1321384 *    1.0763917 *  
 13  H               2.4381491 *    4.9028407      4.2560491      5.1491588      5.1491588      5.9082901    
 14  H               4.9028407      2.4381491 *    4.2560491      5.1491588      5.1491588      5.9082901    
 15  H                .0000000      4.2379195      2.4570835 *    7.2646468      7.2646468      8.2249090    
 16  H               4.2379195       .0000000      2.4570835 *    7.2646468      7.2646468      8.2249090    
 17  H               2.4570835 *    2.4570835 *     .0000000      8.1423253      8.1423253      9.1911651    
 18  H               7.2646468      7.2646468      8.1423253       .0000000      4.2342667      2.4996459 *  
 19  H               7.2646468      7.2646468      8.1423253      4.2342667       .0000000      2.4996459 *  
 20  H               8.2249090      8.2249090      9.1911651      2.4996459 *    2.4996459 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .48  TOTAL CPU TIME =  1778.85   (  29.6 MIN) IS 96.68 PERCENT OF REAL TIME OF   1840.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.88  TOTAL CPU TIME =  1780.73   (  29.7 MIN) IS 96.67 PERCENT OF REAL TIME OF   1842.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.237950433  -492.237950433    .004521094    .003305773       24489166    386914
   2  1  0  -492.238261057     -.000310624    .002419682    .001561263       22943444    458563
   3  2  0  -492.238291122     -.000030066    .000677600    .000897737       22013361    477769
   4  3  0  -492.238299271     -.000008149    .000181540    .000189197       21101615    496659
   5  4  0  -492.238299736     -.000000465    .000121564    .000098521       19571022    521853
   6  5  0  -492.238299852     -.000000116    .000059957    .000064690       18557307    538928
   7  6  0  -492.238299897     -.000000045    .000040286    .000019461       17736978    551955
   8  7  0  -492.238299907     -.000000009    .000017681    .000009361       17038214    562358
   9  8  0  -492.238299912     -.000000005    .000002280    .000001215       16085942    574485

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2382999120 AFTER   9 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  166.52  TOTAL CPU TIME =  1947.25   (  32.5 MIN) IS 96.64 PERCENT OF REAL TIME OF   2015.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.10  TOTAL CPU TIME =  1949.35   (  32.5 MIN) IS 96.65 PERCENT OF REAL TIME OF   2017.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     291414 BLOCKS, COMPUTED     390545 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   48.75  TOTAL CPU TIME =  1998.10   (  33.3 MIN) IS 96.71 PERCENT OF REAL TIME OF   2066.00

          NSERCH=  7     ENERGY=    -492.2382999

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3869172              .0000000      .0000000      .0052498
  2  C            6.0      .0000000    -2.2459169     2.7531325              .0000000      .0037413      .0070730
  3  C            6.0      .0000000     2.2459169     2.7531325              .0000000     -.0037413      .0070730
  4  C            6.0      .0000000    -2.2475588     5.3649611              .0000000     -.0001717     -.0115891
  5  C            6.0      .0000000     2.2475588     5.3649611              .0000000      .0001717     -.0115891
  6  C            6.0      .0000000      .0000000     6.7151605              .0000000      .0000000      .0115414
  7  C            6.0      .0000000      .0000000    -1.5001088              .0000000      .0000000      .0015382
  8  N            7.0     2.2213436      .0000000    -2.6766391              .0040937      .0000000      .0002991
  9  N            7.0    -2.2213436      .0000000    -2.6766391             -.0040937      .0000000      .0002991
 10  C            6.0     2.2008283      .0000000    -5.1869064              .0030258      .0000000     -.0096629
 11  C            6.0    -2.2008283      .0000000    -5.1869064             -.0030258      .0000000     -.0096629
 12  C            6.0      .0000000      .0000000    -6.5861327              .0000000      .0000000     -.0023272
 13  H            1.0      .0000000    -4.0339764     1.7906112              .0000000     -.0002531      .0025663
 14  H            1.0      .0000000     4.0339764     1.7906112              .0000000      .0002531      .0025663
 15  H            1.0      .0000000    -4.0042533     6.3979490              .0000000      .0001530      .0041263
 16  H            1.0      .0000000     4.0042533     6.3979490              .0000000     -.0001530      .0041263
 17  H            1.0      .0000000      .0000000     8.7485655              .0000000      .0000000      .0011598
 18  H            1.0     4.0008019      .0000000    -6.1089606             -.0050412      .0000000      .0000315
 19  H            1.0    -4.0008019      .0000000    -6.1089606              .0050412      .0000000      .0000315
 20  H            1.0      .0000000      .0000000    -8.6202180              .0000000      .0000000     -.0028504

          MAXIMUM GRADIENT =   .0115891    RMS GRADIENT =  .0038981
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0006078889
          PREDICTED ENERGY CHANGE WAS   -.0007635640 RATIO=   .796
          SEEKING GEOMETRY STEP SMALLER THAN    .12648
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .150523
              RFO LAMBDA FOR NON-TS MODES =   -.00199517
              RFO STEP HAS LENGTH         =    .145533
          TRIM/QA LAMBDA FOR NON-TS MODES =   -.01116613
          TRIM/QA STEP HAS LENGTH         =    .126481
          RADIUS OF STEP TAKEN=    .12648  CURRENT TRUST RADIUS=    .12648
1NSERCH=   8

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7319418381
 C           6.0    .0000000000   1.1919063178   1.4406027733
 C           6.0    .0000000000   1.1894941860   2.8311982012
 C           6.0    .0000000000    .0000000000   3.5303416310
 C           6.0    .0000000000    .0000000000   -.7847578817
 N           7.0  -1.1803744594    .0000000000  -1.4054045452
 C           6.0  -1.1653994331    .0000000000  -2.7249324639
 C           6.0    .0000000000    .0000000000  -3.4689877269
 H           1.0    .0000000000   2.1372347917    .9395699321
 H           1.0    .0000000000   2.1166973599   3.3680204408
 H           1.0    .0000000000    .0000000000   4.6163196852
 H           1.0  -2.1168957383    .0000000000  -3.2180482168
 H           1.0    .0000000000    .0000000000  -4.5402152432

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3866654 *    1.3866654 *    2.4128352 *    2.4128352 *    2.7983998 *    1.5166997 *  
  2  C               1.3866654 *     .0000000      2.3838126 *    1.3905975 *    2.7576845 *    2.4057533 *    2.5244545 *  
  3  C               1.3866654 *    2.3838126 *     .0000000      2.7576845 *    1.3905975 *    2.4057533 *    2.5244545 *  
  4  C               2.4128352 *    1.3905975 *    2.7576845 *     .0000000      2.3789884 *    1.3797456 *    3.8065778    
  5  C               2.4128352 *    2.7576845 *    1.3905975 *    2.3789884 *     .0000000      1.3797456 *    3.8065778    
  6  C               2.7983998 *    2.4057533 *    2.4057533 *    1.3797456 *    1.3797456 *     .0000000      4.3150995    
  7  C               1.5166997 *    2.5244545 *    2.5244545 *    3.8065778      3.8065778      4.3150995       .0000000    
  8  N               2.4416252 *    3.3035863      3.3035863      4.5559832      4.5559832      5.0749260      1.3335989 *  
  9  N               2.4416252 *    3.3035863      3.3035863      4.5559832      4.5559832      5.0749260      1.3335989 *  
 10  C               3.6480318      4.4867004      4.4867004      5.8003138      5.8003138      6.3629089      2.2632793 *  
 11  C               3.6480318      4.4867004      4.4867004      5.8003138      5.8003138      6.3629089      2.2632793 *  
 12  C               4.2009296      5.0521995      5.0521995      6.4114927      6.4114927      6.9993294      2.6842298 *  
 13  H               2.1472964 *    1.0698971 *    3.3666325      2.1157669 *    3.8269287      3.3585519      2.7461025 *  
 14  H               2.1472964 *    3.3666325      1.0698971 *    3.8269287      2.1157669 *    3.3585519      2.7461025 *  
 15  H               3.3807275      2.1377973 *    3.8290726      1.0713934 *    3.3494896      2.1229121 *    4.6611131    
 16  H               3.3807275      3.8290726      2.1377973 *    3.3494896      1.0713934 *    2.1229121 *    4.6611131    
 17  H               3.8843778      3.3920228      3.3920228      2.1451236 *    2.1451236 *    1.0859781 *    5.4010776    
 18  H               4.4814807      5.2540382      5.2540382      6.5183991      6.5183991      7.0726242      3.2252363    
 19  H               4.4814807      5.2540382      5.2540382      6.5183991      6.5183991      7.0726242      3.2252363    
 20  H               5.2721571      6.0984281      6.0984281      7.4667686      7.4667686      8.0705569      3.7554574    

                    N              N              C              C              C              H              H         

  1  C               2.4416252 *    2.4416252 *    3.6480318      3.6480318      4.2009296      2.1472964 *    2.1472964 *  
  2  C               3.3035863      3.3035863      4.4867004      4.4867004      5.0521995      1.0698971 *    3.3666325    
  3  C               3.3035863      3.3035863      4.4867004      4.4867004      5.0521995      3.3666325      1.0698971 *  
  4  C               4.5559832      4.5559832      5.8003138      5.8003138      6.4114927      2.1157669 *    3.8269287    
  5  C               4.5559832      4.5559832      5.8003138      5.8003138      6.4114927      3.8269287      2.1157669 *  
  6  C               5.0749260      5.0749260      6.3629089      6.3629089      6.9993294      3.3585519      3.3585519    
  7  C               1.3335989 *    1.3335989 *    2.2632793 *    2.2632793 *    2.6842298 *    2.7461025 *    2.7461025 *  
  8  N                .0000000      2.3607489 *    1.3196129 *    2.6914325 *    2.3773219 *    3.3852565      3.3852565    
  9  N               2.3607489 *     .0000000      2.6914325 *    1.3196129 *    2.3773219 *    3.3852565      3.3852565    
 10  C               1.3196129 *    2.6914325 *     .0000000      2.3307989 *    1.3826692 *    4.3993757      4.3993757    
 11  C               2.6914325 *    1.3196129 *    2.3307989 *     .0000000      1.3826692 *    4.3993757      4.3993757    
 12  C               2.3773219 *    2.3773219 *    1.3826692 *    1.3826692 *     .0000000      4.8993013      4.8993013    
 13  H               3.3852565      3.3852565      4.3993757      4.3993757      4.8993013       .0000000      4.2744696    
 14  H               3.3852565      3.3852565      4.3993757      4.3993757      4.8993013      4.2744696       .0000000    
 15  H               5.3534361      5.3534361      6.5545891      6.5545891      7.1571704      2.4285373 *    4.8982967    
 16  H               5.3534361      5.3534361      6.5545891      6.5545891      7.1571704      4.8982967      2.4285373 *  
 17  H               6.1363219      6.1363219      7.4331783      7.4331783      8.0853074      4.2527945      4.2527945    
 18  H               2.0402816 *    3.7626676      1.0716848 *    3.3191301      2.1317172 *    5.1317452      5.1317452    
 19  H               3.7626676      2.0402816 *    3.3191301      1.0716848 *    2.1317172 *    5.1317452      5.1317452    
 20  H               3.3496749      3.3496749      2.1571758 *    2.1571758 *    1.0712275 *    5.8818210      5.8818210    

                    H              H              H              H              H              H         

  1  C               3.3807275      3.3807275      3.8843778      4.4814807      4.4814807      5.2721571    
  2  C               2.1377973 *    3.8290726      3.3920228      5.2540382      5.2540382      6.0984281    
  3  C               3.8290726      2.1377973 *    3.3920228      5.2540382      5.2540382      6.0984281    
  4  C               1.0713934 *    3.3494896      2.1451236 *    6.5183991      6.5183991      7.4667686    
  5  C               3.3494896      1.0713934 *    2.1451236 *    6.5183991      6.5183991      7.4667686    
  6  C               2.1229121 *    2.1229121 *    1.0859781 *    7.0726242      7.0726242      8.0705569    
  7  C               4.6611131      4.6611131      5.4010776      3.2252363      3.2252363      3.7554574    
  8  N               5.3534361      5.3534361      6.1363219      2.0402816 *    3.7626676      3.3496749    
  9  N               5.3534361      5.3534361      6.1363219      3.7626676      2.0402816 *    3.3496749    
 10  C               6.5545891      6.5545891      7.4331783      1.0716848 *    3.3191301      2.1571758 *  
 11  C               6.5545891      6.5545891      7.4331783      3.3191301      1.0716848 *    2.1571758 *  
 12  C               7.1571704      7.1571704      8.0853074      2.1317172 *    2.1317172 *    1.0712275 *  
 13  H               2.4285373 *    4.8982967      4.2527945      5.1317452      5.1317452      5.8818210    
 14  H               4.8982967      2.4285373 *    4.2527945      5.1317452      5.1317452      5.8818210    
 15  H                .0000000      4.2333947      2.4573683 *    7.2344976      7.2344976      8.1866110    
 16  H               4.2333947       .0000000      2.4573683 *    7.2344976      7.2344976      8.1866110    
 17  H               2.4573683 *    2.4573683 *     .0000000      8.1153292      8.1153292      9.1565349    
 18  H               7.2344976      7.2344976      8.1153292       .0000000      4.2337915      2.4958712 *  
 19  H               7.2344976      7.2344976      8.1153292      4.2337915       .0000000      2.4958712 *  
 20  H               8.1866110      8.1866110      9.1565349      2.4958712 *    2.4958712 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .50  TOTAL CPU TIME =  1998.60   (  33.3 MIN) IS 96.69 PERCENT OF REAL TIME OF   2067.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.93  TOTAL CPU TIME =  2000.53   (  33.3 MIN) IS 96.69 PERCENT OF REAL TIME OF   2069.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.238755664  -492.238755664    .003258413    .003849503       24657501    384822
   2  1  0  -492.239088125     -.000332460    .001441198    .000829842       23158949    455453
   3  2  0  -492.239114452     -.000026327    .000509452    .000333401       22035808    477550
   4  3  0  -492.239116948     -.000002496    .000194693    .000146485       20695481    502963
   5  4  0  -492.239117272     -.000000324    .000067772    .000099697       19672759    520098
   6  5  0  -492.239117338     -.000000066    .000074018    .000041837       18322618    541800
   7  6  0  -492.239117362     -.000000024    .000025618    .000019447       17533905    556001
   8  7  0  -492.239117369     -.000000007    .000012936    .000007305       16586512    568940
   9  8  0  -492.239117369      .000000000    .000003609    .000002355       15464794    584018

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2391173694 AFTER   9 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  166.35  TOTAL CPU TIME =  2166.88   (  36.1 MIN) IS 96.74 PERCENT OF REAL TIME OF   2240.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.48  TOTAL CPU TIME =  2169.36   (  36.2 MIN) IS 96.72 PERCENT OF REAL TIME OF   2243.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     288784 BLOCKS, COMPUTED     392908 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   48.99  TOTAL CPU TIME =  2218.35   (  37.0 MIN) IS 96.79 PERCENT OF REAL TIME OF   2292.00

          NSERCH=  8     ENERGY=    -492.2391174

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3831695              .0000000      .0000000      .0100547
  2  C            6.0      .0000000    -2.2523763     2.7223445              .0000000      .0012837     -.0083967
  3  C            6.0      .0000000     2.2523763     2.7223445              .0000000     -.0012837     -.0083967
  4  C            6.0      .0000000    -2.2478181     5.3501888              .0000000      .0012202      .0054740
  5  C            6.0      .0000000     2.2478181     5.3501888              .0000000     -.0012202      .0054740
  6  C            6.0      .0000000      .0000000     6.6713783              .0000000      .0000000     -.0083034
  7  C            6.0      .0000000      .0000000    -1.4829774              .0000000      .0000000      .0060255
  8  N            7.0     2.2305843      .0000000    -2.6558295              .0097188      .0000000     -.0086448
  9  N            7.0    -2.2305843      .0000000    -2.6558295             -.0097188      .0000000     -.0086448
 10  C            6.0     2.2022856      .0000000    -5.1493757              .0024071      .0000000      .0029274
 11  C            6.0    -2.2022856      .0000000    -5.1493757             -.0024071      .0000000      .0029274
 12  C            6.0      .0000000      .0000000    -6.5554363              .0000000      .0000000     -.0095311
 13  H            1.0      .0000000    -4.0387881     1.7755297              .0000000      .0019326      .0054112
 14  H            1.0      .0000000     4.0387881     1.7755297              .0000000     -.0019326      .0054112
 15  H            1.0      .0000000    -3.9999780     6.3646358              .0000000      .0036744      .0000625
 16  H            1.0      .0000000     3.9999780     6.3646358              .0000000     -.0036744      .0000625
 17  H            1.0      .0000000      .0000000     8.7235793              .0000000      .0000000      .0078229
 18  H            1.0     4.0003529      .0000000    -6.0812293             -.0044125      .0000000     -.0003231
 19  H            1.0    -4.0003529      .0000000    -6.0812293              .0044125      .0000000     -.0003231
 20  H            1.0      .0000000      .0000000    -8.5797627              .0000000      .0000000      .0009104

          MAXIMUM GRADIENT =   .0100547    RMS GRADIENT =  .0042145
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0008174574
          PREDICTED ENERGY CHANGE WAS   -.0010025312 RATIO=   .815
          SEEKING GEOMETRY STEP SMALLER THAN    .17887
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .162285
          RADIUS OF STEP TAKEN=    .16229  CURRENT TRUST RADIUS=    .17887
1NSERCH=   9

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7158262575
 C           6.0    .0000000000   1.1931150117   1.4306586641
 C           6.0    .0000000000   1.1939215676   2.8188836076
 C           6.0    .0000000000    .0000000000   3.5156811681
 C           6.0    .0000000000    .0000000000   -.7759469055
 N           7.0  -1.1716626680    .0000000000  -1.3842955412
 C           6.0  -1.1714863697    .0000000000  -2.7045348219
 C           6.0    .0000000000    .0000000000  -3.4416337866
 H           1.0    .0000000000   2.1451102582    .9220689751
 H           1.0    .0000000000   2.1181015245   3.3471121425
 H           1.0    .0000000000    .0000000000   4.5894445076
 H           1.0  -2.1204525218    .0000000000  -3.2002432720
 H           1.0    .0000000000    .0000000000  -4.5160162041

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3908662 *    1.3908662 *    2.4183256 *    2.4183256 *    2.7998549 *    1.4917732 *  
  2  C               1.3908662 *     .0000000      2.3862300 *    1.3882252 *    2.7613606 *    2.4022577 *    2.5085118 *  
  3  C               1.3908662 *    2.3862300 *     .0000000      2.7613606 *    1.3882252 *    2.4022577 *    2.5085118 *  
  4  C               2.4183256 *    1.3882252 *    2.7613606 *     .0000000      2.3878431 *    1.3823804 *    3.7879091    
  5  C               2.4183256 *    2.7613606 *    1.3882252 *    2.3878431 *     .0000000      1.3823804 *    3.7879091    
  6  C               2.7998549 *    2.4022577 *    2.4022577 *    1.3823804 *    1.3823804 *     .0000000      4.2916281    
  7  C               1.4917732 *    2.5085118 *    2.5085118 *    3.7879091      3.7879091      4.2916281       .0000000    
  8  N               2.4048503 *    3.2741845      3.2741845      4.5238211      4.5238211      5.0381113      1.3201824 *  
  9  N               2.4048503 *    3.2741845      3.2741845      4.5238211      4.5238211      5.0381113      1.3201824 *  
 10  C               3.6154184      4.4604629      4.4604629      5.7711334      5.7711334      6.3295709      2.2565087 *  
 11  C               3.6154184      4.4604629      4.4604629      5.7711334      5.7711334      6.3295709      2.2565087 *  
 12  C               4.1574600      5.0162493      5.0162493      6.3733450      6.3733450      6.9573150      2.6656869 *  
 13  H               2.1550021 *    1.0793324 *    3.3767457      2.1219486 *    3.8401874      3.3657573      2.7358282 *  
 14  H               2.1550021 *    3.3767457      1.0793324 *    3.8401874      2.1219486 *    3.3657573      2.7358282 *  
 15  H               3.3778720      2.1280023 *    3.8258266      1.0644877 *    3.3538817      2.1247987 *    4.6352961    
 16  H               3.3778720      3.8258266      2.1280023 *    3.3538817      1.0644877 *    2.1247987 *    4.6352961    
 17  H               3.8736183      3.3766035      3.3766035      2.1354940 *    2.1354940 *    1.0737633 *    5.3653914    
 18  H               4.4533043      5.2311657      5.2311657      6.4924307      6.4924307      7.0427239      3.2207968    
 19  H               4.4533043      5.2311657      5.2311657      6.4924307      6.4924307      7.0427239      3.2207968    
 20  H               5.2318425      6.0651847      6.0651847      7.4314335      7.4314335      8.0316974      3.7400693    

                    N              N              C              C              C              H              H         

  1  C               2.4048503 *    2.4048503 *    3.6154184      3.6154184      4.1574600      2.1550021 *    2.1550021 *  
  2  C               3.2741845      3.2741845      4.4604629      4.4604629      5.0162493      1.0793324 *    3.3767457    
  3  C               3.2741845      3.2741845      4.4604629      4.4604629      5.0162493      3.3767457      1.0793324 *  
  4  C               4.5238211      4.5238211      5.7711334      5.7711334      6.3733450      2.1219486 *    3.8401874    
  5  C               4.5238211      4.5238211      5.7711334      5.7711334      6.3733450      3.8401874      2.1219486 *  
  6  C               5.0381113      5.0381113      6.3295709      6.3295709      6.9573150      3.3657573      3.3657573    
  7  C               1.3201824 *    1.3201824 *    2.2565087 *    2.2565087 *    2.6656869 *    2.7358282 *    2.7358282 *  
  8  N                .0000000      2.3433253 *    1.3202393 *    2.6894942 *    2.3675798 *    3.3605965      3.3605965    
  9  N               2.3433253 *     .0000000      2.6894942 *    1.3202393 *    2.3675798 *    3.3605965      3.3605965    
 10  C               1.3202393 *    2.6894942 *     .0000000      2.3429727 *    1.3840864 *    4.3733435      4.3733435    
 11  C               2.6894942 *    1.3202393 *    2.3429727 *     .0000000      1.3840864 *    4.3733435      4.3733435    
 12  C               2.3675798 *    2.3675798 *    1.3840864 *    1.3840864 *     .0000000      4.8624479      4.8624479    
 13  H               3.3605965      3.3605965      4.3733435      4.3733435      4.8624479       .0000000      4.2902205    
 14  H               3.3605965      3.3605965      4.3733435      4.3733435      4.8624479      4.2902205       .0000000    
 15  H               5.3146370      5.3146370      6.5177577      6.5177577      7.1114995      2.4251936 *    4.9046722    
 16  H               5.3146370      5.3146370      6.5177577      6.5177577      7.1114995      4.9046722      2.4251936 *  
 17  H               6.0875581      6.0875581      7.3874566      7.3874566      8.0310783      4.2486635      4.2486635    
 18  H               2.0488700 *    3.7597458      1.0706370 *    3.3290522      2.1341481 *    5.1079619      5.1079619    
 19  H               3.7597458      2.0488700 *    3.3290522      1.0706370 *    2.1341481 *    5.1079619      5.1079619    
 20  H               3.3437206      3.3437206      2.1572772 *    2.1572772 *    1.0743824 *    5.8458762      5.8458762    

                    H              H              H              H              H              H         

  1  C               3.3778720      3.3778720      3.8736183      4.4533043      4.4533043      5.2318425    
  2  C               2.1280023 *    3.8258266      3.3766035      5.2311657      5.2311657      6.0651847    
  3  C               3.8258266      2.1280023 *    3.3766035      5.2311657      5.2311657      6.0651847    
  4  C               1.0644877 *    3.3538817      2.1354940 *    6.4924307      6.4924307      7.4314335    
  5  C               3.3538817      1.0644877 *    2.1354940 *    6.4924307      6.4924307      7.4314335    
  6  C               2.1247987 *    2.1247987 *    1.0737633 *    7.0427239      7.0427239      8.0316974    
  7  C               4.6352961      4.6352961      5.3653914      3.2207968      3.2207968      3.7400693    
  8  N               5.3146370      5.3146370      6.0875581      2.0488700 *    3.7597458      3.3437206    
  9  N               5.3146370      5.3146370      6.0875581      3.7597458      2.0488700 *    3.3437206    
 10  C               6.5177577      6.5177577      7.3874566      1.0706370 *    3.3290522      2.1572772 *  
 11  C               6.5177577      6.5177577      7.3874566      3.3290522      1.0706370 *    2.1572772 *  
 12  C               7.1114995      7.1114995      8.0310783      2.1341481 *    2.1341481 *    1.0743824 *  
 13  H               2.4251936 *    4.9046722      4.2486635      5.1079619      5.1079619      5.8458762    
 14  H               4.9046722      2.4251936 *    4.2486635      5.1079619      5.1079619      5.8458762    
 15  H                .0000000      4.2362030      2.4555537 *    7.2007316      7.2007316      8.1434109    
 16  H               4.2362030       .0000000      2.4555537 *    7.2007316      7.2007316      8.1434109    
 17  H               2.4555537 *    2.4555537 *     .0000000      8.0731378      8.0731378      9.1054607    
 18  H               7.2007316      7.2007316      8.0731378       .0000000      4.2409050      2.4955114 *  
 19  H               7.2007316      7.2007316      8.0731378      4.2409050       .0000000      2.4955114 *  
 20  H               8.1434109      8.1434109      9.1054607      2.4955114 *    2.4955114 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .50  TOTAL CPU TIME =  2218.85   (  37.0 MIN) IS 96.77 PERCENT OF REAL TIME OF   2293.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.91  TOTAL CPU TIME =  2220.76   (  37.0 MIN) IS 96.77 PERCENT OF REAL TIME OF   2295.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.239240546  -492.239240546    .006756582    .004576868       24864666    382553
   2  1  0  -492.239712979     -.000472434    .002499444    .001811214       23484934    449157
   3  2  0  -492.239757318     -.000044339    .001340476    .001276619       22545637    471395
   4  3  0  -492.239769914     -.000012596    .000300967    .000286790       21849592    486820
   5  4  0  -492.239770596     -.000000682    .000121284    .000110772       20410149    510995
   6  5  0  -492.239770748     -.000000151    .000068299    .000034427       19187844    531345
   7  6  0  -492.239770774     -.000000027    .000042165    .000022026       17899027    550380
   8  7  0  -492.239770782     -.000000008    .000021585    .000008938       16775288    567066
   9  8  0  -492.239770780      .000000002    .000005922    .000003464       16194519    576251

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2397707797 AFTER   9 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  175.32  TOTAL CPU TIME =  2396.08   (  39.9 MIN) IS 96.77 PERCENT OF REAL TIME OF   2476.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.11  TOTAL CPU TIME =  2398.19   (  40.0 MIN) IS 96.78 PERCENT OF REAL TIME OF   2478.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     288384 BLOCKS, COMPUTED     395318 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.67  TOTAL CPU TIME =  2447.86   (  40.8 MIN) IS 96.83 PERCENT OF REAL TIME OF   2528.00

          NSERCH=  9     ENERGY=    -492.2397708

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3527155              .0000000      .0000000     -.0112971
  2  C            6.0      .0000000    -2.2546604     2.7035529              .0000000      .0045919     -.0004816
  3  C            6.0      .0000000     2.2546604     2.7035529              .0000000     -.0045919     -.0004816
  4  C            6.0      .0000000    -2.2561846     5.3269176              .0000000     -.0069552      .0072062
  5  C            6.0      .0000000     2.2561846     5.3269176              .0000000      .0069552      .0072062
  6  C            6.0      .0000000      .0000000     6.6436741              .0000000      .0000000     -.0000634
  7  C            6.0      .0000000      .0000000    -1.4663270              .0000000      .0000000      .0044012
  8  N            7.0     2.2141214      .0000000    -2.6159393             -.0067217      .0000000      .0009317
  9  N            7.0    -2.2141214      .0000000    -2.6159393              .0067217      .0000000      .0009317
 10  C            6.0     2.2137882      .0000000    -5.1108297              .0095875      .0000000      .0007091
 11  C            6.0    -2.2137882      .0000000    -5.1108297             -.0095875      .0000000      .0007091
 12  C            6.0      .0000000      .0000000    -6.5037448              .0000000      .0000000     -.0025774
 13  H            1.0      .0000000    -4.0536706     1.7424577              .0000000     -.0040326      .0018872
 14  H            1.0      .0000000     4.0536706     1.7424577              .0000000      .0040326      .0018872
 15  H            1.0      .0000000    -4.0026315     6.3251248              .0000000      .0077201     -.0034884
 16  H            1.0      .0000000     4.0026315     6.3251248              .0000000     -.0077201     -.0034884
 17  H            1.0      .0000000      .0000000     8.6727926              .0000000      .0000000     -.0013609
 18  H            1.0     4.0070742      .0000000    -6.0475829             -.0050953      .0000000     -.0007729
 19  H            1.0    -4.0070742      .0000000    -6.0475829              .0050953      .0000000     -.0007729
 20  H            1.0      .0000000      .0000000    -8.5340332              .0000000      .0000000     -.0010848

          MAXIMUM GRADIENT =   .0112971    RMS GRADIENT =  .0039012
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0006534103
          PREDICTED ENERGY CHANGE WAS   -.0010196175 RATIO=   .641
          SEEKING GEOMETRY STEP SMALLER THAN    .16229
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .053560
          RADIUS OF STEP TAKEN=    .05356  CURRENT TRUST RADIUS=    .16229
1NSERCH=  10

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7245458605
 C           6.0    .0000000000   1.1954924739   1.4272932738
 C           6.0    .0000000000   1.1904570429   2.8140774814
 C           6.0    .0000000000    .0000000000   3.5137087562
 C           6.0    .0000000000    .0000000000   -.7760525066
 N           7.0  -1.1744447265    .0000000000  -1.3822028496
 C           6.0  -1.1693927316    .0000000000  -2.7018718416
 C           6.0    .0000000000    .0000000000  -3.4351419596
 H           1.0    .0000000000   2.1441982123    .9139364291
 H           1.0    .0000000000   2.1280943995   3.3468394072
 H           1.0    .0000000000    .0000000000   4.5843500277
 H           1.0  -2.1270553078    .0000000000  -3.1955883254
 H           1.0    .0000000000    .0000000000  -4.5097227824

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3867430 *    1.3867430 *    2.4048556 *    2.4048556 *    2.7891629 *    1.5005984 *  
  2  C               1.3867430 *     .0000000      2.3909849 *    1.3867933 *    2.7596966 *    2.4046480 *    2.5067778 *  
  3  C               1.3867430 *    2.3909849 *     .0000000      2.7596966 *    1.3867933 *    2.4046480 *    2.5067778 *  
  4  C               2.4048556 *    1.3867933 *    2.7596966 *     .0000000      2.3809141 *    1.3808229 *    3.7823566    
  5  C               2.4048556 *    2.7596966 *    1.3867933 *    2.3809141 *     .0000000      1.3808229 *    3.7823566    
  6  C               2.7891629 *    2.4046480 *    2.4046480 *    1.3808229 *    1.3808229 *     .0000000      4.2897613    
  7  C               1.5005984 *    2.5067778 *    2.5067778 *    3.7823566      3.7823566      4.2897613       .0000000    
  8  N               2.4119931 *    3.2713592      3.2713592      4.5172201      4.5172201      5.0348059      1.3216424 *  
  9  N               2.4119931 *    3.2713592      3.2713592      4.5172201      4.5172201      5.0348059      1.3216424 *  
 10  C               3.6204720      4.4549620      4.4549620      5.7628434      5.7628434      6.3246282      2.2530556 *  
 11  C               3.6204720      4.4549620      4.4549620      5.7628434      5.7628434      6.3246282      2.2530556 *  
 12  C               4.1596878      5.0072426      5.0072426      6.3615982      6.3615982      6.9488507      2.6590895 *  
 13  H               2.1525461 *    1.0786926 *    3.3789154      2.1260664 *    3.8380284      3.3699261      2.7301371 *  
 14  H               2.1525461 *    3.3789154      1.0786926 *    3.8380284      2.1260664 *    3.3699261      2.7301371 *  
 15  H               3.3771599      2.1341049 *    3.8380838      1.0784244 *    3.3610443      2.1346267 *    4.6397224    
 16  H               3.3771599      3.8380838      2.1341049 *    3.3610443      1.0784244 *    2.1346267 *    4.6397224    
 17  H               3.8598042      3.3758272      3.3758272      2.1333197 *    2.1333197 *    1.0706413 *    5.3604025    
 18  H               4.4600243      5.2272938      5.2272938      6.4851858      6.4851858      7.0383969      3.2215707    
 19  H               4.4600243      5.2272938      5.2272938      6.4851858      6.4851858      7.0383969      3.2215707    
 20  H               5.2342686      6.0561838      6.0561838      7.4199217      7.4199217      8.0234315      3.7336703    

                    N              N              C              C              C              H              H         

  1  C               2.4119931 *    2.4119931 *    3.6204720      3.6204720      4.1596878      2.1525461 *    2.1525461 *  
  2  C               3.2713592      3.2713592      4.4549620      4.4549620      5.0072426      1.0786926 *    3.3789154    
  3  C               3.2713592      3.2713592      4.4549620      4.4549620      5.0072426      3.3789154      1.0786926 *  
  4  C               4.5172201      4.5172201      5.7628434      5.7628434      6.3615982      2.1260664 *    3.8380284    
  5  C               4.5172201      4.5172201      5.7628434      5.7628434      6.3615982      3.8380284      2.1260664 *  
  6  C               5.0348059      5.0348059      6.3246282      6.3246282      6.9488507      3.3699261      3.3699261    
  7  C               1.3216424 *    1.3216424 *    2.2530556 *    2.2530556 *    2.6590895 *    2.7301371 *    2.7301371 *  
  8  N                .0000000      2.3488895 *    1.3196787 *    2.6898142 *    2.3651383 *    3.3539770      3.3539770    
  9  N               2.3488895 *     .0000000      2.6898142 *    1.3196787 *    2.3651383 *    3.3539770      3.3539770    
 10  C               1.3196787 *    2.6898142 *     .0000000      2.3387855 *    1.3802769 *    4.3633857      4.3633857    
 11  C               2.6898142 *    1.3196787 *    2.3387855 *     .0000000      1.3802769 *    4.3633857      4.3633857    
 12  C               2.3651383 *    2.3651383 *    1.3802769 *    1.3802769 *     .0000000      4.8489245      4.8489245    
 13  H               3.3539770      3.3539770      4.3633857      4.3633857      4.8489245       .0000000      4.2883964    
 14  H               3.3539770      3.3539770      4.3633857      4.3633857      4.8489245      4.2883964       .0000000    
 15  H               5.3171371      5.3171371      6.5179117      6.5179117      7.1080276      2.4329563 *    4.9164521    
 16  H               5.3171371      5.3171371      6.5179117      6.5179117      7.1080276      4.9164521      2.4329563 *  
 17  H               6.0810422      6.0810422      7.3794653      7.3794653      8.0194920      4.2508260      4.2508260    
 18  H               2.0483735 *    3.7667319      1.0774384 *    3.3332155      2.1405023 *    5.1000141      5.1000141    
 19  H               3.7667319      2.0483735 *    3.3332155      1.0774384 *    2.1405023 *    5.1000141      5.1000141    
 20  H               3.3407636      3.3407636      2.1530918 *    2.1530918 *    1.0745808 *    5.8321236      5.8321236    

                    H              H              H              H              H              H         

  1  C               3.3771599      3.3771599      3.8598042      4.4600243      4.4600243      5.2342686    
  2  C               2.1341049 *    3.8380838      3.3758272      5.2272938      5.2272938      6.0561838    
  3  C               3.8380838      2.1341049 *    3.3758272      5.2272938      5.2272938      6.0561838    
  4  C               1.0784244 *    3.3610443      2.1333197 *    6.4851858      6.4851858      7.4199217    
  5  C               3.3610443      1.0784244 *    2.1333197 *    6.4851858      6.4851858      7.4199217    
  6  C               2.1346267 *    2.1346267 *    1.0706413 *    7.0383969      7.0383969      8.0234315    
  7  C               4.6397224      4.6397224      5.3604025      3.2215707      3.2215707      3.7336703    
  8  N               5.3171371      5.3171371      6.0810422      2.0483735 *    3.7667319      3.3407636    
  9  N               5.3171371      5.3171371      6.0810422      3.7667319      2.0483735 *    3.3407636    
 10  C               6.5179117      6.5179117      7.3794653      1.0774384 *    3.3332155      2.1530918 *  
 11  C               6.5179117      6.5179117      7.3794653      3.3332155      1.0774384 *    2.1530918 *  
 12  C               7.1080276      7.1080276      8.0194920      2.1405023 *    2.1405023 *    1.0745808 *  
 13  H               2.4329563 *    4.9164521      4.2508260      5.1000141      5.1000141      5.8321236    
 14  H               4.9164521      2.4329563 *    4.2508260      5.1000141      5.1000141      5.8321236    
 15  H                .0000000      4.2561888      2.4617511 *    7.2011465      7.2011465      8.1396778    
 16  H               4.2561888       .0000000      2.4617511 *    7.2011465      7.2011465      8.1396778    
 17  H               2.4617511 *    2.4617511 *     .0000000      8.0654699      8.0654699      9.0940728    
 18  H               7.2011465      7.2011465      8.0654699       .0000000      4.2541106      2.5002627 *  
 19  H               7.2011465      7.2011465      8.0654699      4.2541106       .0000000      2.5002627 *  
 20  H               8.1396778      8.1396778      9.0940728      2.5002627 *    2.5002627 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .51  TOTAL CPU TIME =  2448.37   (  40.8 MIN) IS 96.85 PERCENT OF REAL TIME OF   2528.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.92  TOTAL CPU TIME =  2450.29   (  40.8 MIN) IS 96.85 PERCENT OF REAL TIME OF   2530.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240045215  -492.240045215    .003007292    .003205699       24901822    382178
   2  1  0  -492.240233319     -.000188103    .001046404    .000972198       23177222    457339
   3  2  0  -492.240250415     -.000017097    .000425857    .000440219       21928718    481711
   4  3  0  -492.240253349     -.000002934    .000159472    .000097645       20958158    500055
   5  4  0  -492.240253624     -.000000275    .000071739    .000055115       19668424    520662
   6  5  0  -492.240253672     -.000000048    .000046721    .000033861       18201114    544573
   7  6  0  -492.240253689     -.000000017    .000032231    .000014447       17513921    557268
   8  7  0  -492.240253693     -.000000004    .000010777    .000007929       16780884    566727
   9  8  0  -492.240253695     -.000000002    .000002230    .000001088       15374559    584646

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2402536946 AFTER   9 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  170.09  TOTAL CPU TIME =  2620.38   (  43.7 MIN) IS 96.69 PERCENT OF REAL TIME OF   2710.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.10  TOTAL CPU TIME =  2622.48   (  43.7 MIN) IS 96.66 PERCENT OF REAL TIME OF   2713.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287893 BLOCKS, COMPUTED     395809 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.69  TOTAL CPU TIME =  2672.17   (  44.5 MIN) IS 96.71 PERCENT OF REAL TIME OF   2763.00

          NSERCH= 10     ENERGY=    -492.2402537

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3691931              .0000000      .0000000      .0033804
  2  C            6.0      .0000000    -2.2591532     2.6971932              .0000000      .0035440     -.0031916
  3  C            6.0      .0000000     2.2591532     2.6971932              .0000000     -.0035440     -.0031916
  4  C            6.0      .0000000    -2.2496376     5.3178353              .0000000      .0069108      .0005123
  5  C            6.0      .0000000     2.2496376     5.3178353              .0000000     -.0069108      .0005123
  6  C            6.0      .0000000      .0000000     6.6399467              .0000000      .0000000      .0025754
  7  C            6.0      .0000000      .0000000    -1.4665266              .0000000      .0000000     -.0016478
  8  N            7.0     2.2193787      .0000000    -2.6119846             -.0029963      .0000000     -.0001698
  9  N            7.0    -2.2193787      .0000000    -2.6119846              .0029963      .0000000     -.0001698
 10  C            6.0     2.2098318      .0000000    -5.1057974              .0003891      .0000000      .0010589
 11  C            6.0    -2.2098318      .0000000    -5.1057974             -.0003891      .0000000      .0010589
 12  C            6.0      .0000000      .0000000    -6.4914770              .0000000      .0000000      .0026317
 13  H            1.0      .0000000    -4.0519471     1.7270894              .0000000     -.0037380      .0014840
 14  H            1.0      .0000000     4.0519471     1.7270894              .0000000      .0037380      .0014840
 15  H            1.0      .0000000    -4.0215153     6.3246094              .0000000     -.0016677      .0011719
 16  H            1.0      .0000000     4.0215153     6.3246094              .0000000      .0016677      .0011719
 17  H            1.0      .0000000      .0000000     8.6631654              .0000000      .0000000     -.0034969
 18  H            1.0     4.0195517      .0000000    -6.0387863              .0000899      .0000000     -.0019911
 19  H            1.0    -4.0195517      .0000000    -6.0387863             -.0000899      .0000000     -.0019911
 20  H            1.0      .0000000      .0000000    -8.5221403              .0000000      .0000000     -.0011921

          MAXIMUM GRADIENT =   .0069108    RMS GRADIENT =  .0020496
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0004829148
          PREDICTED ENERGY CHANGE WAS   -.0005539883 RATIO=   .872
          SEEKING GEOMETRY STEP SMALLER THAN    .07575
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .047336
          RADIUS OF STEP TAKEN=    .04734  CURRENT TRUST RADIUS=    .07575
1NSERCH=  11

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7253730576
 C           6.0    .0000000000   1.2020081462   1.4293467291
 C           6.0    .0000000000   1.1986535184   2.8120359626
 C           6.0    .0000000000    .0000000000   3.5086454850
 C           6.0    .0000000000    .0000000000   -.7747247918
 N           7.0  -1.1801989140    .0000000000  -1.3805271875
 C           6.0  -1.1678727332    .0000000000  -2.7028907539
 C           6.0    .0000000000    .0000000000  -3.4357297357
 H           1.0    .0000000000   2.1382124395    .9076455968
 H           1.0    .0000000000   2.1312699310   3.3453137346
 H           1.0    .0000000000    .0000000000   4.5872913267
 H           1.0  -2.1307030667    .0000000000  -3.1905476785
 H           1.0    .0000000000    .0000000000  -4.5049536027

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3929833 *    1.3929833 *    2.4064356 *    2.4064356 *    2.7832724 *    1.5000978 *  
  2  C               1.3929833 *     .0000000      2.4040163 *    1.3826933 *    2.7703801 *    2.4017300 *    2.5105288 *  
  3  C               1.3929833 *    2.4040163 *     .0000000      2.7703801 *    1.3826933 *    2.4017300 *    2.5105288 *  
  4  C               2.4064356 *    1.3826933 *    2.7703801 *     .0000000      2.3973070 *    1.3863748 *    3.7817487    
  5  C               2.4064356 *    2.7703801 *    1.3826933 *    2.3973070 *     .0000000      1.3863748 *    3.7817487    
  6  C               2.7832724 *    2.4017300 *    2.4017300 *    1.3863748 *    1.3863748 *     .0000000      4.2833703    
  7  C               1.5000978 *    2.5105288 *    2.5105288 *    3.7817487      3.7817487      4.2833703       .0000000    
  8  N               2.4140599 *    3.2761387      3.2761387      4.5174357      4.5174357      5.0296003      1.3265994 *  
  9  N               2.4140599 *    3.2761387      3.2761387      4.5174357      4.5174357      5.0296003      1.3265994 *  
 10  C               3.6217288      4.4591633      4.4591633      5.7632555      5.7632555      6.3203725      2.2542739 *  
 11  C               3.6217288      4.4591633      4.4591633      5.7632555      5.7632555      6.3203725      2.2542739 *  
 12  C               4.1611028      5.0113663      5.0113663      6.3617094      6.3617094      6.9443752      2.6610049 *  
 13  H               2.1459673 *    1.0717512 *    3.3807167      2.1235521 *    3.8420538      3.3670689      2.7207210 *  
 14  H               2.1459673 *    3.3807167      1.0717512 *    3.8420538      2.1235521 *    3.3670689      2.7207210 *  
 15  H               3.3773363      2.1294265 *    3.8446940      1.0743177 *    3.3723546      2.1375193 *    4.6386452    
 16  H               3.3773363      3.8446940      2.1294265 *    3.3723546      1.0743177 *    2.1375193 *    4.6386452    
 17  H               3.8619183      3.3789699      3.3789699      2.1420322 *    2.1420322 *    1.0786458 *    5.3620161    
 18  H               4.4580636      5.2276327      5.2276327      6.4813329      6.4813329      7.0298709      3.2211948    
 19  H               4.4580636      5.2276327      5.2276327      6.4813329      6.4813329      7.0298709      3.2211948    
 20  H               5.2303267      6.0548116      6.0548116      7.4145200      7.4145200      8.0135991      3.7302288    

                    N              N              C              C              C              H              H         

  1  C               2.4140599 *    2.4140599 *    3.6217288      3.6217288      4.1611028      2.1459673 *    2.1459673 *  
  2  C               3.2761387      3.2761387      4.4591633      4.4591633      5.0113663      1.0717512 *    3.3807167    
  3  C               3.2761387      3.2761387      4.4591633      4.4591633      5.0113663      3.3807167      1.0717512 *  
  4  C               4.5174357      4.5174357      5.7632555      5.7632555      6.3617094      2.1235521 *    3.8420538    
  5  C               4.5174357      4.5174357      5.7632555      5.7632555      6.3617094      3.8420538      2.1235521 *  
  6  C               5.0296003      5.0296003      6.3203725      6.3203725      6.9443752      3.3670689      3.3670689    
  7  C               1.3265994 *    1.3265994 *    2.2542739 *    2.2542739 *    2.6610049 *    2.7207210 *    2.7207210 *  
  8  N                .0000000      2.3603978 *    1.3224210 *    2.6948258 *    2.3699635 *    3.3467233      3.3467233    
  9  N               2.3603978 *     .0000000      2.6948258 *    1.3224210 *    2.3699635 *    3.3467233      3.3467233    
 10  C               1.3224210 *    2.6948258 *     .0000000      2.3357455 *    1.3787602 *    4.3556689      4.3556689    
 11  C               2.6948258 *    1.3224210 *    2.3357455 *     .0000000      1.3787602 *    4.3556689      4.3556689    
 12  C               2.3699635 *    2.3699635 *    1.3787602 *    1.3787602 *     .0000000      4.8411633      4.8411633    
 13  H               3.3467233      3.3467233      4.3556689      4.3556689      4.8411633       .0000000      4.2764249    
 14  H               3.3467233      3.3467233      4.3556689      4.3556689      4.8411633      4.2764249       .0000000    
 15  H               5.3168368      5.3168368      6.5182065      6.5182065      7.1080843      2.4376780 *    4.9163712    
 16  H               5.3168368      5.3168368      6.5182065      6.5182065      7.1080843      4.9163712      2.4376780 *  
 17  H               6.0833977      6.0833977      7.3831349      7.3831349      8.0230211      4.2557896      4.2557896    
 18  H               2.0444149 *    3.7733601      1.0792829 *    3.3344282      2.1447633 *    5.0898955      5.0898955    
 19  H               3.7733601      2.0444149 *    3.3344282      1.0792829 *    2.1447633 *    5.0898955      5.0898955    
 20  H               3.3398967      3.3398967      2.1474071 *    2.1474071 *    1.0692239 *    5.8196377      5.8196377    

                    H              H              H              H              H              H         

  1  C               3.3773363      3.3773363      3.8619183      4.4580636      4.4580636      5.2303267    
  2  C               2.1294265 *    3.8446940      3.3789699      5.2276327      5.2276327      6.0548116    
  3  C               3.8446940      2.1294265 *    3.3789699      5.2276327      5.2276327      6.0548116    
  4  C               1.0743177 *    3.3723546      2.1420322 *    6.4813329      6.4813329      7.4145200    
  5  C               3.3723546      1.0743177 *    2.1420322 *    6.4813329      6.4813329      7.4145200    
  6  C               2.1375193 *    2.1375193 *    1.0786458 *    7.0298709      7.0298709      8.0135991    
  7  C               4.6386452      4.6386452      5.3620161      3.2211948      3.2211948      3.7302288    
  8  N               5.3168368      5.3168368      6.0833977      2.0444149 *    3.7733601      3.3398967    
  9  N               5.3168368      5.3168368      6.0833977      3.7733601      2.0444149 *    3.3398967    
 10  C               6.5182065      6.5182065      7.3831349      1.0792829 *    3.3344282      2.1474071 *  
 11  C               6.5182065      6.5182065      7.3831349      3.3344282      1.0792829 *    2.1474071 *  
 12  C               7.1080843      7.1080843      8.0230211      2.1447633 *    2.1447633 *    1.0692239 *  
 13  H               2.4376780 *    4.9163712      4.2557896      5.0898955      5.0898955      5.8196377    
 14  H               4.9163712      2.4376780 *    4.2557896      5.0898955      5.0898955      5.8196377    
 15  H                .0000000      4.2625399      2.4667428 *    7.1972003      7.1972003      8.1344335    
 16  H               4.2625399       .0000000      2.4667428 *    7.1972003      7.1972003      8.1344335    
 17  H               2.4667428 *    2.4667428 *     .0000000      8.0644079      8.0644079      9.0922449    
 18  H               7.1972003      7.1972003      8.0644079       .0000000      4.2614061      2.5035092 *  
 19  H               7.1972003      7.1972003      8.0644079      4.2614061       .0000000      2.5035092 *  
 20  H               8.1344335      8.1344335      9.0922449      2.5035092 *    2.5035092 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .48  TOTAL CPU TIME =  2672.65   (  44.5 MIN) IS 96.73 PERCENT OF REAL TIME OF   2763.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.96  TOTAL CPU TIME =  2674.61   (  44.6 MIN) IS 96.73 PERCENT OF REAL TIME OF   2765.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240141514  -492.240141514    .003785362    .003135135       24886556    382351
   2  1  0  -492.240322957     -.000181444    .001556185    .001259870       23035022    459783
   3  2  0  -492.240340128     -.000017171    .000594232    .000596045       21986260    481438
   4  3  0  -492.240344099     -.000003970    .000223902    .000184568       21093186    499481
   5  4  0  -492.240344344     -.000000245    .000100065    .000084459       19746431    522223
   6  5  0  -492.240344405     -.000000062    .000045754    .000037373       18422124    543318
   7  6  0  -492.240344425     -.000000020    .000033716    .000020030       17566849    555538
   8  7  0  -492.240344428     -.000000003    .000014749    .000006548       16711291    569473
   9  8  0  -492.240344430     -.000000001    .000002593    .000001528       15747327    580723

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2403444296 AFTER   9 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  171.93  TOTAL CPU TIME =  2846.54   (  47.4 MIN) IS 96.76 PERCENT OF REAL TIME OF   2942.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.09  TOTAL CPU TIME =  2848.63   (  47.5 MIN) IS 96.76 PERCENT OF REAL TIME OF   2944.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287599 BLOCKS, COMPUTED     395748 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.71  TOTAL CPU TIME =  2898.34   (  48.3 MIN) IS 96.80 PERCENT OF REAL TIME OF   2994.00

          NSERCH= 11     ENERGY=    -492.2403444

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3707563              .0000000      .0000000     -.0025609
  2  C            6.0      .0000000    -2.2714660     2.7010737              .0000000     -.0067110      .0021864
  3  C            6.0      .0000000     2.2714660     2.7010737              .0000000      .0067110      .0021864
  4  C            6.0      .0000000    -2.2651267     5.3139774              .0000000     -.0020312     -.0028816
  5  C            6.0      .0000000     2.2651267     5.3139774              .0000000      .0020312     -.0028816
  6  C            6.0      .0000000      .0000000     6.6303786              .0000000      .0000000     -.0010503
  7  C            6.0      .0000000      .0000000    -1.4640176              .0000000      .0000000      .0005482
  8  N            7.0     2.2302526      .0000000    -2.6088181              .0048154      .0000000      .0010798
  9  N            7.0    -2.2302526      .0000000    -2.6088181             -.0048154      .0000000      .0010798
 10  C            6.0     2.2069595      .0000000    -5.1077229             -.0045865      .0000000     -.0023575
 11  C            6.0    -2.2069595      .0000000    -5.1077229              .0045865      .0000000     -.0023575
 12  C            6.0      .0000000      .0000000    -6.4925878              .0000000      .0000000     -.0006491
 13  H            1.0      .0000000    -4.0406356     1.7152015              .0000000      .0014031      .0030286
 14  H            1.0      .0000000     4.0406356     1.7152015              .0000000     -.0014031      .0030286
 15  H            1.0      .0000000    -4.0275162     6.3217263              .0000000      .0006958     -.0005575
 16  H            1.0      .0000000     4.0275162     6.3217263              .0000000     -.0006958     -.0005575
 17  H            1.0      .0000000      .0000000     8.6687236              .0000000      .0000000      .0024707
 18  H            1.0     4.0264450      .0000000    -6.0292609              .0019487      .0000000     -.0013168
 19  H            1.0    -4.0264450      .0000000    -6.0292609             -.0019487      .0000000     -.0013168
 20  H            1.0      .0000000      .0000000    -8.5131279              .0000000      .0000000      .0028786

          MAXIMUM GRADIENT =   .0067110    RMS GRADIENT =  .0021760
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000907350
          PREDICTED ENERGY CHANGE WAS   -.0003012541 RATIO=   .301
          SEEKING GEOMETRY STEP SMALLER THAN    .04734
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .025782
          RADIUS OF STEP TAKEN=    .02578  CURRENT TRUST RADIUS=    .04734
1NSERCH=  12

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7259222965
 C           6.0    .0000000000   1.1983917879   1.4277961417
 C           6.0    .0000000000   1.1978075218   2.8114012967
 C           6.0    .0000000000    .0000000000   3.5065148327
 C           6.0    .0000000000    .0000000000   -.7748846501
 N           7.0  -1.1773686728    .0000000000  -1.3791523730
 C           6.0  -1.1695409367    .0000000000  -2.6990309085
 C           6.0    .0000000000    .0000000000  -3.4319503803
 H           1.0    .0000000000   2.1383318745    .9034310630
 H           1.0    .0000000000   2.1315963163   3.3435332527
 H           1.0    .0000000000    .0000000000   4.5842375183
 H           1.0  -2.1295672853    .0000000000  -3.1870409613
 H           1.0    .0000000000    .0000000000  -4.5050600943

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3888016 *    1.3888016 *    2.4049876 *    2.4049876 *    2.7805925 *    1.5008069 *  
  2  C               1.3888016 *     .0000000      2.3967836 *    1.3836053 *    2.7669721 *    2.3994196 *    2.5075776 *  
  3  C               1.3888016 *    2.3967836 *     .0000000      2.7669721 *    1.3836053 *    2.3994196 *    2.5075776 *  
  4  C               2.4049876 *    1.3836053 *    2.7669721 *     .0000000      2.3956150 *    1.3848919 *    3.7810302    
  5  C               2.4049876 *    2.7669721 *    1.3836053 *    2.3956150 *     .0000000      1.3848919 *    3.7810302    
  6  C               2.7805925 *    2.3994196 *    2.3994196 *    1.3848919 *    1.3848919 *     .0000000      4.2813995    
  7  C               1.5008069 *    2.5075776 *    2.5075776 *    3.7810302      3.7810302      4.2813995       .0000000    
  8  N               2.4119570 *    3.2712841      3.2712841      4.5146074      4.5146074      5.0255289      1.3233807 *  
  9  N               2.4119570 *    3.2712841      3.2712841      4.5146074      4.5146074      5.0255289      1.3233807 *  
 10  C               3.6191339      4.4536132      4.4536132      5.7591173      5.7591173      6.3147941      2.2517027 *  
 11  C               3.6191339      4.4536132      4.4536132      5.7591173      5.7591173      6.3147941      2.2517027 *  
 12  C               4.1578727      5.0053251      5.0053251      6.3572150      6.3572150      6.9384652      2.6570657 *  
 13  H               2.1456870 *    1.0763113 *    3.3776743      2.1271898 *    3.8431987      3.3687547      2.7183096 *  
 14  H               2.1456870 *    3.3776743      1.0763113 *    3.8431987      2.1271898 *    3.3687547      2.7183096 *  
 15  H               3.3757355      2.1309433 *    3.8417274      1.0747678 *    3.3716605      2.1378180 *    4.6373558    
 16  H               3.3757355      3.8417274      2.1309433 *    3.3716605      1.0747678 *    2.1378180 *    4.6373558    
 17  H               3.8583152      3.3762798      3.3762798      2.1395540 *    2.1395540 *    1.0777227 *    5.3591222    
 18  H               4.4549229      5.2218695      5.2218695      6.4769676      6.4769676      7.0241545      3.2176940    
 19  H               4.4549229      5.2218695      5.2218695      6.4769676      6.4769676      7.0241545      3.2176940    
 20  H               5.2309824      6.0526792      6.0526792      7.4138620      7.4138620      8.0115749      3.7301754    

                    N              N              C              C              C              H              H         

  1  C               2.4119570 *    2.4119570 *    3.6191339      3.6191339      4.1578727      2.1456870 *    2.1456870 *  
  2  C               3.2712841      3.2712841      4.4536132      4.4536132      5.0053251      1.0763113 *    3.3776743    
  3  C               3.2712841      3.2712841      4.4536132      4.4536132      5.0053251      3.3776743      1.0763113 *  
  4  C               4.5146074      4.5146074      5.7591173      5.7591173      6.3572150      2.1271898 *    3.8431987    
  5  C               4.5146074      4.5146074      5.7591173      5.7591173      6.3572150      3.8431987      2.1271898 *  
  6  C               5.0255289      5.0255289      6.3147941      6.3147941      6.9384652      3.3687547      3.3687547    
  7  C               1.3233807 *    1.3233807 *    2.2517027 *    2.2517027 *    2.6570657 *    2.7183096 *    2.7183096 *  
  8  N                .0000000      2.3547373 *    1.3199017 *    2.6925943 *    2.3664692 *    3.3419825      3.3419825    
  9  N               2.3547373 *     .0000000      2.6925943 *    1.3199017 *    2.3664692 *    3.3419825      3.3419825    
 10  C               1.3199017 *    2.6925943 *     .0000000      2.3390819 *    1.3802163 *    4.3494852      4.3494852    
 11  C               2.6925943 *    1.3199017 *    2.3390819 *     .0000000      1.3802163 *    4.3494852      4.3494852    
 12  C               2.3664692 *    2.3664692 *    1.3802163 *    1.3802163 *     .0000000      4.8340455      4.8340455    
 13  H               3.3419825      3.3419825      4.3494852      4.3494852      4.8340455       .0000000      4.2766637    
 14  H               3.3419825      3.3419825      4.3494852      4.3494852      4.8340455      4.2766637       .0000000    
 15  H               5.3135355      5.3135355      6.5133793      6.5133793      7.1028784      2.4401115 *    4.9179656    
 16  H               5.3135355      5.3135355      6.5133793      6.5133793      7.1028784      4.9179656      2.4401115 *  
 17  H               6.0785044      6.0785044      7.3765727      7.3765727      8.0161879      4.2568532      4.2568532    
 18  H               2.0433168 *    3.7688575      1.0769422 *    3.3350066      2.1436038 *    5.0832550      5.0832550    
 19  H               3.7688575      2.0433168 *    3.3350066      1.0769422 *    2.1436038 *    5.0832550      5.0832550    
 20  H               3.3402838      3.3402838      2.1516430 *    2.1516430 *    1.0731097 *    5.8158611      5.8158611    

                    H              H              H              H              H              H         

  1  C               3.3757355      3.3757355      3.8583152      4.4549229      4.4549229      5.2309824    
  2  C               2.1309433 *    3.8417274      3.3762798      5.2218695      5.2218695      6.0526792    
  3  C               3.8417274      2.1309433 *    3.3762798      5.2218695      5.2218695      6.0526792    
  4  C               1.0747678 *    3.3716605      2.1395540 *    6.4769676      6.4769676      7.4138620    
  5  C               3.3716605      1.0747678 *    2.1395540 *    6.4769676      6.4769676      7.4138620    
  6  C               2.1378180 *    2.1378180 *    1.0777227 *    7.0241545      7.0241545      8.0115749    
  7  C               4.6373558      4.6373558      5.3591222      3.2176940      3.2176940      3.7301754    
  8  N               5.3135355      5.3135355      6.0785044      2.0433168 *    3.7688575      3.3402838    
  9  N               5.3135355      5.3135355      6.0785044      3.7688575      2.0433168 *    3.3402838    
 10  C               6.5133793      6.5133793      7.3765727      1.0769422 *    3.3350066      2.1516430 *  
 11  C               6.5133793      6.5133793      7.3765727      3.3350066      1.0769422 *    2.1516430 *  
 12  C               7.1028784      7.1028784      8.0161879      2.1436038 *    2.1436038 *    1.0731097 *  
 13  H               2.4401115 *    4.9179656      4.2568532      5.0832550      5.0832550      5.8158611    
 14  H               4.9179656      2.4401115 *    4.2568532      5.0832550      5.0832550      5.8158611    
 15  H                .0000000      4.2631926      2.4663840 *    7.1921596      7.1921596      8.1329036    
 16  H               4.2631926       .0000000      2.4663840 *    7.1921596      7.1921596      8.1329036    
 17  H               2.4663840 *    2.4663840 *     .0000000      8.0577805      8.0577805      9.0892976    
 18  H               7.1921596      7.1921596      8.0577805       .0000000      4.2591346      2.5044423 *  
 19  H               7.1921596      7.1921596      8.0577805      4.2591346       .0000000      2.5044423 *  
 20  H               8.1329036      8.1329036      9.0892976      2.5044423 *    2.5044423 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .45  TOTAL CPU TIME =  2898.79   (  48.3 MIN) IS 96.79 PERCENT OF REAL TIME OF   2995.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.94  TOTAL CPU TIME =  2900.73   (  48.3 MIN) IS 96.79 PERCENT OF REAL TIME OF   2997.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240453559  -492.240453559    .002117276    .001224311       24916022    381934
   2  1  0  -492.240502830     -.000049270    .001013154    .000486899       22569408    471892
   3  2  0  -492.240507415     -.000004585    .000313433    .000370872       21414305    493130
   4  3  0  -492.240508635     -.000001220    .000122375    .000111621       20511569    511065
   5  4  0  -492.240508723     -.000000088    .000054530    .000034148       19052436    533411
   6  5  0  -492.240508740     -.000000017    .000018885    .000014818       17729076    552828
   7  6  0  -492.240508739      .000000001    .000016593    .000009097       16306866    572630

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405087389 AFTER   7 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  131.48  TOTAL CPU TIME =  3032.21   (  50.5 MIN) IS 96.78 PERCENT OF REAL TIME OF   3133.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.08  TOTAL CPU TIME =  3034.29   (  50.6 MIN) IS 96.79 PERCENT OF REAL TIME OF   3135.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287225 BLOCKS, COMPUTED     396122 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.25  TOTAL CPU TIME =  3083.54   (  51.4 MIN) IS 96.81 PERCENT OF REAL TIME OF   3185.00

          NSERCH= 12     ENERGY=    -492.2405087

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3717942              .0000000      .0000000      .0011943
  2  C            6.0      .0000000    -2.2646321     2.6981435              .0000000      .0003545      .0013320
  3  C            6.0      .0000000     2.2646321     2.6981435              .0000000     -.0003545      .0013320
  4  C            6.0      .0000000    -2.2635280     5.3127781              .0000000     -.0009063     -.0011605
  5  C            6.0      .0000000     2.2635280     5.3127781              .0000000      .0009063     -.0011605
  6  C            6.0      .0000000      .0000000     6.6263522              .0000000      .0000000     -.0025622
  7  C            6.0      .0000000      .0000000    -1.4643197              .0000000      .0000000     -.0026472
  8  N            7.0     2.2249042      .0000000    -2.6062201              .0006301      .0000000     -.0002362
  9  N            7.0    -2.2249042      .0000000    -2.6062201             -.0006301      .0000000     -.0002362
 10  C            6.0     2.2101119      .0000000    -5.1004288             -.0006060      .0000000      .0002121
 11  C            6.0    -2.2101119      .0000000    -5.1004288              .0006060      .0000000      .0002121
 12  C            6.0      .0000000      .0000000    -6.4854458              .0000000      .0000000      .0019142
 13  H            1.0      .0000000    -4.0408613     1.7072372              .0000000     -.0015106      .0013117
 14  H            1.0      .0000000     4.0408613     1.7072372              .0000000      .0015106      .0013117
 15  H            1.0      .0000000    -4.0281330     6.3183617              .0000000      .0003081     -.0004010
 16  H            1.0      .0000000     4.0281330     6.3183617              .0000000     -.0003081     -.0004010
 17  H            1.0      .0000000      .0000000     8.6629528              .0000000      .0000000      .0016890
 18  H            1.0     4.0242986      .0000000    -6.0226341              .0002695      .0000000     -.0008101
 19  H            1.0    -4.0242986      .0000000    -6.0226341             -.0002695      .0000000     -.0008101
 20  H            1.0      .0000000      .0000000    -8.5133291              .0000000      .0000000     -.0000844

          MAXIMUM GRADIENT =   .0026472    RMS GRADIENT =  .0008303
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0001643093
          PREDICTED ENERGY CHANGE WAS   -.0001515975 RATIO=  1.084
          SEEKING GEOMETRY STEP SMALLER THAN    .05156
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .028168
          RADIUS OF STEP TAKEN=    .02817  CURRENT TRUST RADIUS=    .05156
1NSERCH=  13

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7238984702
 C           6.0    .0000000000   1.1985138732   1.4247288408
 C           6.0    .0000000000   1.1959778224   2.8115519509
 C           6.0    .0000000000    .0000000000   3.5086997686
 C           6.0    .0000000000    .0000000000   -.7702496060
 N           7.0  -1.1756919415    .0000000000  -1.3768989158
 C           6.0  -1.1702308173    .0000000000  -2.6970104735
 C           6.0    .0000000000    .0000000000  -3.4316086309
 H           1.0    .0000000000   2.1353573847    .8981513474
 H           1.0    .0000000000   2.1328718469   3.3425067780
 H           1.0    .0000000000    .0000000000   4.5791947210
 H           1.0  -2.1293288395    .0000000000  -3.1828744628
 H           1.0    .0000000000    .0000000000  -4.5035903073

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3883799 *    1.3883799 *    2.4059634 *    2.4059634 *    2.7848013 *    1.4941481 *  
  2  C               1.3883799 *     .0000000      2.3970277 *    1.3868254 *    2.7671048 *    2.4040321 *    2.5008730 *  
  3  C               1.3883799 *    2.3970277 *     .0000000      2.7671048 *    1.3868254 *    2.4040321 *    2.5008730 *  
  4  C               2.4059634 *    1.3868254 *    2.7671048 *     .0000000      2.3919556 *    1.3843331 *    3.7761972    
  5  C               2.4059634 *    2.7671048 *    1.3868254 *    2.3919556 *     .0000000      1.3843331 *    3.7761972    
  6  C               2.7848013 *    2.4040321 *    2.4040321 *    1.3843331 *    1.3843331 *     .0000000      4.2789494    
  7  C               1.4941481 *    2.5008730 *    2.5008730 *    3.7761972      3.7761972      4.2789494       .0000000    
  8  N               2.4074055 *    3.2661606      3.2661606      4.5117331      4.5117331      5.0250698      1.3229796 *  
  9  N               2.4074055 *    3.2661606      3.2661606      4.5117331      4.5117331      5.0250698      1.3229796 *  
 10  C               3.6155301      4.4491135      4.4491135      5.7570881      5.7570881      6.3150835      2.2542954 *  
 11  C               3.6155301      4.4491135      4.4491135      5.7570881      5.7570881      6.3150835      2.2542954 *  
 12  C               4.1555071      5.0020445      5.0020445      6.3566829      6.3566829      6.9403084      2.6613590 *  
 13  H               2.1424554 *    1.0746905 *    3.3752009      2.1315571 *    3.8417309      3.3726420      2.7098548 *  
 14  H               2.1424554 *    3.3752009      1.0746905 *    3.8417309      2.1315571 *    3.3726420      2.7098548 *  
 15  H               3.3773143      2.1332832 *    3.8439567      1.0768860 *    3.3709276      2.1393369 *    4.6329156    
 16  H               3.3773143      3.8439567      2.1332832 *    3.3709276      1.0768860 *    2.1393369 *    4.6329156    
 17  H               3.8552963      3.3744763      3.3744763      2.1342268 *    2.1342268 *    1.0704950 *    5.3494443    
 18  H               4.4493725      5.2154084      5.2154084      6.4728319      6.4728319      7.0221939      3.2178875    
 19  H               4.4493725      5.2154084      5.2154084      6.4728319      6.4728319      7.0221939      3.2178875    
 20  H               5.2274888      6.0482562      6.0482562      7.4122648      7.4122648      8.0122901      3.7333407    

                    N              N              C              C              C              H              H         

  1  C               2.4074055 *    2.4074055 *    3.6155301      3.6155301      4.1555071      2.1424554 *    2.1424554 *  
  2  C               3.2661606      3.2661606      4.4491135      4.4491135      5.0020445      1.0746905 *    3.3752009    
  3  C               3.2661606      3.2661606      4.4491135      4.4491135      5.0020445      3.3752009      1.0746905 *  
  4  C               4.5117331      4.5117331      5.7570881      5.7570881      6.3566829      2.1315571 *    3.8417309    
  5  C               4.5117331      4.5117331      5.7570881      5.7570881      6.3566829      3.8417309      2.1315571 *  
  6  C               5.0250698      5.0250698      6.3150835      6.3150835      6.9403084      3.3726420      3.3726420    
  7  C               1.3229796 *    1.3229796 *    2.2542954 *    2.2542954 *    2.6613590 *    2.7098548 *    2.7098548 *  
  8  N                .0000000      2.3513839 *    1.3201229 *    2.6918485 *    2.3672946 *    3.3343450      3.3343450    
  9  N               2.3513839 *     .0000000      2.6918485 *    1.3201229 *    2.3672946 *    3.3343450      3.3343450    
 10  C               1.3201229 *    2.6918485 *     .0000000      2.3404616 *    1.3816927 *    4.3421630      4.3421630    
 11  C               2.6918485 *    1.3201229 *    2.3404616 *     .0000000      1.3816927 *    4.3421630      4.3421630    
 12  C               2.3672946 *    2.3672946 *    1.3816927 *    1.3816927 *     .0000000      4.8276881      4.8276881    
 13  H               3.3343450      3.3343450      4.3421630      4.3421630      4.8276881       .0000000      4.2707148    
 14  H               3.3343450      3.3343450      4.3421630      4.3421630      4.8276881      4.2707148       .0000000    
 15  H               5.3107611      5.3107611      6.5110945      6.5110945      7.1019562      2.4443567 *    4.9186029    
 16  H               5.3107611      5.3107611      6.5110945      6.5110945      7.1019562      4.9186029      2.4443567 *  
 17  H               6.0710216      6.0710216      7.3697084      7.3697084      8.0108034      4.2555648      4.2555648    
 18  H               2.0422955 *    3.7662594      1.0751432 *    3.3351398      2.1438074 *    5.0743043      5.0743043    
 19  H               3.7662594      2.0422955 *    3.3351398      1.0751432 *    2.1438074 *    5.0743043      5.0743043    
 20  H               3.3404267      3.3404267      2.1524802 *    2.1524802 *    1.0719817 *    5.8084907      5.8084907    

                    H              H              H              H              H              H         

  1  C               3.3773143      3.3773143      3.8552963      4.4493725      4.4493725      5.2274888    
  2  C               2.1332832 *    3.8439567      3.3744763      5.2154084      5.2154084      6.0482562    
  3  C               3.8439567      2.1332832 *    3.3744763      5.2154084      5.2154084      6.0482562    
  4  C               1.0768860 *    3.3709276      2.1342268 *    6.4728319      6.4728319      7.4122648    
  5  C               3.3709276      1.0768860 *    2.1342268 *    6.4728319      6.4728319      7.4122648    
  6  C               2.1393369 *    2.1393369 *    1.0704950 *    7.0221939      7.0221939      8.0122901    
  7  C               4.6329156      4.6329156      5.3494443      3.2178875      3.2178875      3.7333407    
  8  N               5.3107611      5.3107611      6.0710216      2.0422955 *    3.7662594      3.3404267    
  9  N               5.3107611      5.3107611      6.0710216      3.7662594      2.0422955 *    3.3404267    
 10  C               6.5110945      6.5110945      7.3697084      1.0751432 *    3.3351398      2.1524802 *  
 11  C               6.5110945      6.5110945      7.3697084      3.3351398      1.0751432 *    2.1524802 *  
 12  C               7.1019562      7.1019562      8.0108034      2.1438074 *    2.1438074 *    1.0719817 *  
 13  H               2.4443567 *    4.9186029      4.2555648      5.0743043      5.0743043      5.8084907    
 14  H               4.9186029      2.4443567 *    4.2555648      5.0743043      5.0743043      5.8084907    
 15  H                .0000000      4.2657437      2.4654694 *    7.1877524      7.1877524      8.1308291    
 16  H               4.2657437       .0000000      2.4654694 *    7.1877524      7.1877524      8.1308291    
 17  H               2.4654694 *    2.4654694 *     .0000000      8.0488359      8.0488359      9.0827850    
 18  H               7.1877524      7.1877524      8.0488359       .0000000      4.2586577      2.5056599 *  
 19  H               7.1877524      7.1877524      8.0488359      4.2586577       .0000000      2.5056599 *  
 20  H               8.1308291      8.1308291      9.0827850      2.5056599 *    2.5056599 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .45  TOTAL CPU TIME =  3083.99   (  51.4 MIN) IS 96.83 PERCENT OF REAL TIME OF   3185.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.85  TOTAL CPU TIME =  3085.84   (  51.4 MIN) IS 96.83 PERCENT OF REAL TIME OF   3187.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240475269  -492.240475269    .002414928    .001335475       24941961    381653
   2  1  0  -492.240514715     -.000039447    .000847688    .000637313       22615225    471495
   3  2  0  -492.240518595     -.000003880    .000311566    .000252050       21224281    496178
   4  3  0  -492.240519500     -.000000905    .000079158    .000074998       20396265    511805
   5  4  0  -492.240519560     -.000000060    .000047288    .000028483       18822182    536736
   6  5  0  -492.240519575     -.000000015    .000011020    .000007442       17600432    552774
   7  6  0  -492.240519578     -.000000002    .000006748    .000006435       15751992    579169

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405195778 AFTER   7 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  131.95  TOTAL CPU TIME =  3217.79   (  53.6 MIN) IS 96.80 PERCENT OF REAL TIME OF   3324.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.11  TOTAL CPU TIME =  3219.90   (  53.7 MIN) IS 96.81 PERCENT OF REAL TIME OF   3326.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287237 BLOCKS, COMPUTED     396377 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.74  TOTAL CPU TIME =  3269.64   (  54.5 MIN) IS 96.85 PERCENT OF REAL TIME OF   3376.00

          NSERCH= 13     ENERGY=    -492.2405196

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3679698              .0000000      .0000000     -.0022396
  2  C            6.0      .0000000    -2.2648628     2.6923471              .0000000     -.0013957     -.0025630
  3  C            6.0      .0000000     2.2648628     2.6923471              .0000000      .0013957     -.0025630
  4  C            6.0      .0000000    -2.2600704     5.3130628              .0000000      .0023203      .0012237
  5  C            6.0      .0000000     2.2600704     5.3130628              .0000000     -.0023203      .0012237
  6  C            6.0      .0000000      .0000000     6.6304811              .0000000      .0000000      .0037989
  7  C            6.0      .0000000      .0000000    -1.4555607              .0000000      .0000000      .0029944
  8  N            7.0     2.2217356      .0000000    -2.6019617             -.0010115      .0000000     -.0001942
  9  N            7.0    -2.2217356      .0000000    -2.6019617              .0010115      .0000000     -.0001942
 10  C            6.0     2.2114156      .0000000    -5.0966108              .0023443      .0000000     -.0002372
 11  C            6.0    -2.2114156      .0000000    -5.0966108             -.0023443      .0000000     -.0002372
 12  C            6.0      .0000000      .0000000    -6.4848000              .0000000      .0000000     -.0005947
 13  H            1.0      .0000000    -4.0352403     1.6972599              .0000000     -.0002253      .0012913
 14  H            1.0      .0000000     4.0352403     1.6972599              .0000000      .0002253      .0012913
 15  H            1.0      .0000000    -4.0305434     6.3164219              .0000000     -.0010853      .0001883
 16  H            1.0      .0000000     4.0305434     6.3164219              .0000000      .0010853      .0001883
 17  H            1.0      .0000000      .0000000     8.6534233              .0000000      .0000000     -.0036985
 18  H            1.0     4.0238480      .0000000    -6.0147606             -.0009141      .0000000     -.0002257
 19  H            1.0    -4.0238480      .0000000    -6.0147606              .0009141      .0000000     -.0002257
 20  H            1.0      .0000000      .0000000    -8.5105516              .0000000      .0000000      .0007732

          MAXIMUM GRADIENT =   .0037989    RMS GRADIENT =  .0012563
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000108389
          PREDICTED ENERGY CHANGE WAS   -.0000690057 RATIO=   .157
          SEEKING GEOMETRY STEP SMALLER THAN    .02817
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .015020
          RADIUS OF STEP TAKEN=    .01502  CURRENT TRUST RADIUS=    .02817
1NSERCH=  14

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7257751480
 C           6.0    .0000000000   1.1974365340   1.4259885879
 C           6.0    .0000000000   1.1978079123   2.8114142198
 C           6.0    .0000000000    .0000000000   3.5068791442
 C           6.0    .0000000000    .0000000000   -.7709479589
 N           7.0  -1.1761777042    .0000000000  -1.3766239504
 C           6.0  -1.1690043636    .0000000000  -2.6968951554
 C           6.0    .0000000000    .0000000000  -3.4320896006
 H           1.0    .0000000000   2.1336746500    .8947585246
 H           1.0    .0000000000   2.1331263771   3.3427188031
 H           1.0    .0000000000    .0000000000   4.5811304177
 H           1.0  -2.1304245069    .0000000000  -3.1813811346
 H           1.0    .0000000000    .0000000000  -4.5040523946

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3871385 *    1.3871385 *    2.4051266 *    2.4051266 *    2.7811040 *    1.4967231 *  
  2  C               1.3871385 *     .0000000      2.3948731 *    1.3854257 *    2.7670562 *    2.4008248 *    2.5020760 *  
  3  C               1.3871385 *    2.3948731 *     .0000000      2.7670562 *    1.3854257 *    2.4008248 *    2.5020760 *  
  4  C               2.4051266 *    1.3854257 *    2.7670562 *     .0000000      2.3956158 *    1.3850687 *    3.7773089    
  5  C               2.4051266 *    2.7670562 *    1.3854257 *    2.3956158 *     .0000000      1.3850687 *    3.7773089    
  6  C               2.7811040 *    2.4008248 *    2.4008248 *    1.3850687 *    1.3850687 *     .0000000      4.2778271    
  7  C               1.4967231 *    2.5020760 *    2.5020760 *    3.7773089      3.7773089      4.2778271       .0000000    
  8  N               2.4090405 *    3.2667852      3.2667852      4.5119620      4.5119620      5.0231461      1.3229654 *  
  9  N               2.4090405 *    3.2667852      3.2667852      4.5119620      4.5119620      5.0231461      1.3229654 *  
 10  C               3.6168001      4.4495613      4.4495613      5.7569773      5.7569773      6.3129539      2.2529633 *  
 11  C               3.6168001      4.4495613      4.4495613      5.7569773      5.7569773      6.3129539      2.2529633 *  
 12  C               4.1578647      5.0034766      5.0034766      6.3573645      6.3573645      6.9389687      2.6611416 *  
 13  H               2.1403558 *    1.0764512 *    3.3732043      2.1329359 *    3.8434809      3.3727943      2.7068701 *  
 14  H               2.1403558 *    3.3732043      1.0764512 *    3.8434809      2.1329359 *    3.3727943      2.7068701 *  
 15  H               3.3761846      2.1329253 *    3.8427209      1.0756882 *    3.3730413      2.1394337 *    4.6338410    
 16  H               3.3761846      3.8427209      2.1329253 *    3.3730413      1.0756882 *    2.1394337 *    4.6338410    
 17  H               3.8553553      3.3747258      3.3747258      2.1369696 *    2.1369696 *    1.0742513 *    5.3520784    
 18  H               4.4502336      5.2154021      5.2154021      6.4720204      6.4720204      7.0193685      3.2169701    
 19  H               4.4502336      5.2154021      5.2154021      6.4720204      6.4720204      7.0193685      3.2169701    
 20  H               5.2298275      6.0497306      6.0497306      7.4128804      7.4128804      8.0109315      3.7331044    

                    N              N              C              C              C              H              H         

  1  C               2.4090405 *    2.4090405 *    3.6168001      3.6168001      4.1578647      2.1403558 *    2.1403558 *  
  2  C               3.2667852      3.2667852      4.4495613      4.4495613      5.0034766      1.0764512 *    3.3732043    
  3  C               3.2667852      3.2667852      4.4495613      4.4495613      5.0034766      3.3732043      1.0764512 *  
  4  C               4.5119620      4.5119620      5.7569773      5.7569773      6.3573645      2.1329359 *    3.8434809    
  5  C               4.5119620      4.5119620      5.7569773      5.7569773      6.3573645      3.8434809      2.1329359 *  
  6  C               5.0231461      5.0231461      6.3129539      6.3129539      6.9389687      3.3727943      3.3727943    
  7  C               1.3229654 *    1.3229654 *    2.2529633 *    2.2529633 *    2.6611416 *    2.7068701 *    2.7068701 *  
  8  N                .0000000      2.3523554 *    1.3202907 *    2.6912813 *    2.3681919 *    3.3309368      3.3309368    
  9  N               2.3523554 *     .0000000      2.6912813 *    1.3202907 *    2.3681919 *    3.3309368      3.3309368    
 10  C               1.3202907 *    2.6912813 *     .0000000      2.3380087 *    1.3809714 *    4.3381004      4.3381004    
 11  C               2.6912813 *    1.3202907 *    2.3380087 *     .0000000      1.3809714 *    4.3381004      4.3381004    
 12  C               2.3681919 *    2.3681919 *    1.3809714 *    1.3809714 *     .0000000      4.8243323      4.8243323    
 13  H               3.3309368      3.3309368      4.3381004      4.3381004      4.8243323       .0000000      4.2673493    
 14  H               3.3309368      3.3309368      4.3381004      4.3381004      4.8243323      4.2673493       .0000000    
 15  H               5.3109150      5.3109150      6.5110472      6.5110472      7.1026936      2.4479603 *    4.9191565    
 16  H               5.3109150      5.3109150      6.5110472      6.5110472      7.1026936      4.9191565      2.4479603 *  
 17  H               6.0727449      6.0727449      7.3713111      7.3713111      8.0132200      4.2593315      4.2593315    
 18  H               2.0415032 *    3.7670634      1.0765943 *    3.3348100      2.1451255 *    5.0701273      5.0701273    
 19  H               3.7670634      2.0415032 *    3.3348100      1.0765943 *    2.1451255 *    5.0701273      5.0701273    
 20  H               3.3412876      3.3412876      2.1522984 *    2.1522984 *    1.0719628 *    5.8051466      5.8051466    

                    H              H              H              H              H              H         

  1  C               3.3761846      3.3761846      3.8553553      4.4502336      4.4502336      5.2298275    
  2  C               2.1329253 *    3.8427209      3.3747258      5.2154021      5.2154021      6.0497306    
  3  C               3.8427209      2.1329253 *    3.3747258      5.2154021      5.2154021      6.0497306    
  4  C               1.0756882 *    3.3730413      2.1369696 *    6.4720204      6.4720204      7.4128804    
  5  C               3.3730413      1.0756882 *    2.1369696 *    6.4720204      6.4720204      7.4128804    
  6  C               2.1394337 *    2.1394337 *    1.0742513 *    7.0193685      7.0193685      8.0109315    
  7  C               4.6338410      4.6338410      5.3520784      3.2169701      3.2169701      3.7331044    
  8  N               5.3109150      5.3109150      6.0727449      2.0415032 *    3.7670634      3.3412876    
  9  N               5.3109150      5.3109150      6.0727449      3.7670634      2.0415032 *    3.3412876    
 10  C               6.5110472      6.5110472      7.3713111      1.0765943 *    3.3348100      2.1522984 *  
 11  C               6.5110472      6.5110472      7.3713111      3.3348100      1.0765943 *    2.1522984 *  
 12  C               7.1026936      7.1026936      8.0132200      2.1451255 *    2.1451255 *    1.0719628 *  
 13  H               2.4479603 *    4.9191565      4.2593315      5.0701273      5.0701273      5.8051466    
 14  H               4.9191565      2.4479603 *    4.2593315      5.0701273      5.0701273      5.8051466    
 15  H                .0000000      4.2662528      2.4665546 *    7.1869894      7.1869894      8.1315464    
 16  H               4.2662528       .0000000      2.4665546 *    7.1869894      7.1869894      8.1315464    
 17  H               2.4665546 *    2.4665546 *     .0000000      8.0495524      8.0495524      9.0851828    
 18  H               7.1869894      7.1869894      8.0495524       .0000000      4.2608490      2.5076219 *  
 19  H               7.1869894      7.1869894      8.0495524      4.2608490       .0000000      2.5076219 *  
 20  H               8.1315464      8.1315464      9.0851828      2.5076219 *    2.5076219 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .51  TOTAL CPU TIME =  3270.15   (  54.5 MIN) IS 96.84 PERCENT OF REAL TIME OF   3377.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.94  TOTAL CPU TIME =  3272.09   (  54.5 MIN) IS 96.84 PERCENT OF REAL TIME OF   3379.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240561664  -492.240561664    .001401876    .000819873       24937358    381620
   2  1  0  -492.240578646     -.000016982    .000543743    .000382440       22171566    479515
   3  2  0  -492.240580192     -.000001547    .000222958    .000120932       20665259    504497
   4  3  0  -492.240580462     -.000000270    .000050071    .000049469       19420869    525298
   5  4  0  -492.240580487     -.000000025    .000018736    .000013483       18071643    545267
   6  5  0  -492.240580493     -.000000006    .000013540    .000010705       16676640    566197

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405804932 AFTER   6 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  110.68  TOTAL CPU TIME =  3382.77   (  56.4 MIN) IS 96.87 PERCENT OF REAL TIME OF   3492.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.10  TOTAL CPU TIME =  3384.87   (  56.4 MIN) IS 96.85 PERCENT OF REAL TIME OF   3495.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287217 BLOCKS, COMPUTED     396397 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.29  TOTAL CPU TIME =  3434.16   (  57.2 MIN) IS 96.90 PERCENT OF REAL TIME OF   3544.00

          NSERCH= 14     ENERGY=    -492.2405805

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3715162              .0000000      .0000000     -.0000997
  2  C            6.0      .0000000    -2.2628269     2.6947277              .0000000      .0013728     -.0004304
  3  C            6.0      .0000000     2.2628269     2.6947277              .0000000     -.0013728     -.0004304
  4  C            6.0      .0000000    -2.2635287     5.3128025              .0000000      .0000216      .0004577
  5  C            6.0      .0000000     2.2635287     5.3128025              .0000000     -.0000216      .0004577
  6  C            6.0      .0000000      .0000000     6.6270407              .0000000      .0000000      .0003648
  7  C            6.0      .0000000      .0000000    -1.4568804              .0000000      .0000000      .0004785
  8  N            7.0     2.2226536      .0000000    -2.6014421             -.0001107      .0000000      .0001906
  9  N            7.0    -2.2226536      .0000000    -2.6014421              .0001107      .0000000      .0001906
 10  C            6.0     2.2090979      .0000000    -5.0963929             -.0002602      .0000000     -.0000735
 11  C            6.0    -2.2090979      .0000000    -5.0963929              .0002602      .0000000     -.0000735
 12  C            6.0      .0000000      .0000000    -6.4857089              .0000000      .0000000     -.0004815
 13  H            1.0      .0000000    -4.0320604     1.6908484              .0000000     -.0010947      .0003343
 14  H            1.0      .0000000     4.0320604     1.6908484              .0000000      .0010947      .0003343
 15  H            1.0      .0000000    -4.0310243     6.3168226              .0000000     -.0003638     -.0001473
 16  H            1.0      .0000000     4.0310243     6.3168226              .0000000      .0003638     -.0001473
 17  H            1.0      .0000000      .0000000     8.6570812              .0000000      .0000000     -.0009003
 18  H            1.0     4.0259186      .0000000    -6.0119386              .0001915      .0000000     -.0003789
 19  H            1.0    -4.0259186      .0000000    -6.0119386             -.0001915      .0000000     -.0003789
 20  H            1.0      .0000000      .0000000    -8.5114249              .0000000      .0000000      .0007333

          MAXIMUM GRADIENT =   .0013728    RMS GRADIENT =  .0004092
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000609155
          PREDICTED ENERGY CHANGE WAS   -.0000540423 RATIO=  1.127
          SEEKING GEOMETRY STEP SMALLER THAN    .02124
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .014722
          RADIUS OF STEP TAKEN=    .01472  CURRENT TRUST RADIUS=    .02124
1NSERCH=  15

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7271662650
 C           6.0    .0000000000   1.1988774744   1.4267415230
 C           6.0    .0000000000   1.1983581241   2.8109806254
 C           6.0    .0000000000    .0000000000   3.5058864401
 C           6.0    .0000000000    .0000000000   -.7718581268
 N           7.0  -1.1759598904    .0000000000  -1.3768976168
 C           6.0  -1.1697700898    .0000000000  -2.6964202849
 C           6.0    .0000000000    .0000000000  -3.4314182481
 H           1.0    .0000000000   2.1307512313    .8917569674
 H           1.0    .0000000000   2.1331866103   3.3431930768
 H           1.0    .0000000000    .0000000000   4.5828332524
 H           1.0  -2.1304439737    .0000000000  -3.1794847598
 H           1.0    .0000000000    .0000000000  -4.5056940992

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3880608 *    1.3880608 *    2.4038187 *    2.4038187 *    2.7787202 *    1.4990244 *  
  2  C               1.3880608 *     .0000000      2.3977549 *    1.3842392 *    2.7681865 *    2.4000314 *    2.5042260 *  
  3  C               1.3880608 *    2.3977549 *     .0000000      2.7681865 *    1.3842392 *    2.4000314 *    2.5042260 *  
  4  C               2.4038187 *    1.3842392 *    2.7681865 *     .0000000      2.3967162 *    1.3852640 *    3.7779354    
  5  C               2.4038187 *    2.7681865 *    1.3842392 *    2.3967162 *     .0000000      1.3852640 *    3.7779354    
  6  C               2.7787202 *    2.4000314 *    2.4000314 *    1.3852640 *    1.3852640 *     .0000000      4.2777446    
  7  C               1.4990244 *    2.5042260 *    2.5042260 *    3.7779354      3.7779354      4.2777446       .0000000    
  8  N               2.4103872 *    3.2681159      3.2681159      4.5119029      4.5119029      5.0223960      1.3224804 *  
  9  N               2.4103872 *    3.2681159      3.2681159      4.5119029      4.5119029      5.0223960      1.3224804 *  
 10  C               3.6179147      4.4504081      4.4504081      5.7563781      5.7563781      6.3116536      2.2521771 *  
 11  C               3.6179147      4.4504081      4.4504081      5.7563781      5.7563781      6.3116536      2.2521771 *  
 12  C               4.1585845      5.0039008      5.0039008      6.3563831      6.3563831      6.9373047      2.6595601 *  
 13  H               2.1370987 *    1.0745218 *    3.3723339      2.1337236 *    3.8427059      3.3725026      2.7032787 *  
 14  H               2.1370987 *    3.3723339      1.0745218 *    3.8427059      2.1337236 *    3.3725026      2.7032787 *  
 15  H               3.3755120      2.1320694 *    3.8438831      1.0757111 *    3.3737873      2.1393817 *    4.6350978    
 16  H               3.3755120      3.8438831      2.1320694 *    3.3737873      1.0757111 *    2.1393817 *    4.6350978    
 17  H               3.8556670      3.3761253      3.3761253      2.1390474 *    2.1390474 *    1.0769468 *    5.3546914    
 18  H               4.4497993      5.2147310      5.2147310      6.4699713      6.4699713      7.0166217      3.2148806    
 19  H               4.4497993      5.2147310      5.2147310      6.4699713      6.4699713      7.0166217      3.2148806    
 20  H               5.2328604      6.0523631      6.0523631      7.4141615      7.4141615      8.0115805      3.7338360    

                    N              N              C              C              C              H              H         

  1  C               2.4103872 *    2.4103872 *    3.6179147      3.6179147      4.1585845      2.1370987 *    2.1370987 *  
  2  C               3.2681159      3.2681159      4.4504081      4.4504081      5.0039008      1.0745218 *    3.3723339    
  3  C               3.2681159      3.2681159      4.4504081      4.4504081      5.0039008      3.3723339      1.0745218 *  
  4  C               4.5119029      4.5119029      5.7563781      5.7563781      6.3563831      2.1337236 *    3.8427059    
  5  C               4.5119029      4.5119029      5.7563781      5.7563781      6.3563831      3.8427059      2.1337236 *  
  6  C               5.0223960      5.0223960      6.3116536      6.3116536      6.9373047      3.3725026      3.3725026    
  7  C               1.3224804 *    1.3224804 *    2.2521771 *    2.2521771 *    2.6595601 *    2.7032787 *    2.7032787 *  
  8  N                .0000000      2.3519198 *    1.3195372 *    2.6913917 *    2.3672635 *    3.3271273      3.3271273    
  9  N               2.3519198 *     .0000000      2.6913917 *    1.3195372 *    2.3672635 *    3.3271273      3.3271273    
 10  C               1.3195372 *    2.6913917 *     .0000000      2.3395402 *    1.3815151 *    4.3339911      4.3339911    
 11  C               2.6913917 *    1.3195372 *    2.3395402 *     .0000000      1.3815151 *    4.3339911      4.3339911    
 12  C               2.3672635 *    2.3672635 *    1.3815151 *    1.3815151 *     .0000000      4.8197453      4.8197453    
 13  H               3.3271273      3.3271273      4.3339911      4.3339911      4.8197453       .0000000      4.2615025    
 14  H               3.3271273      3.3271273      4.3339911      4.3339911      4.8197453      4.2615025       .0000000    
 15  H               5.3115556      5.3115556      6.5112039      6.5112039      7.1025238      2.4514373 *    4.9184047    
 16  H               5.3115556      5.3115556      6.5112039      6.5112039      7.1025238      4.9184047      2.4514373 *  
 17  H               6.0746419      6.0746419      7.3726450      7.3726450      8.0142515      4.2619415      4.2619415    
 18  H               2.0396961 *    3.7658501      1.0752886 *    3.3353807      2.1452883 *    5.0649681      5.0649681    
 19  H               3.7658501      2.0396961 *    3.3353807      1.0752886 *    2.1452883 *    5.0649681      5.0649681    
 20  H               3.3424914      3.3424914      2.1544915 *    2.1544915 *    1.0742759 *    5.8028078      5.8028078    

                    H              H              H              H              H              H         

  1  C               3.3755120      3.3755120      3.8556670      4.4497993      4.4497993      5.2328604    
  2  C               2.1320694 *    3.8438831      3.3761253      5.2147310      5.2147310      6.0523631    
  3  C               3.8438831      2.1320694 *    3.3761253      5.2147310      5.2147310      6.0523631    
  4  C               1.0757111 *    3.3737873      2.1390474 *    6.4699713      6.4699713      7.4141615    
  5  C               3.3737873      1.0757111 *    2.1390474 *    6.4699713      6.4699713      7.4141615    
  6  C               2.1393817 *    2.1393817 *    1.0769468 *    7.0166217      7.0166217      8.0115805    
  7  C               4.6350978      4.6350978      5.3546914      3.2148806      3.2148806      3.7338360    
  8  N               5.3115556      5.3115556      6.0746419      2.0396961 *    3.7658501      3.3424914    
  9  N               5.3115556      5.3115556      6.0746419      3.7658501      2.0396961 *    3.3424914    
 10  C               6.5112039      6.5112039      7.3726450      1.0752886 *    3.3353807      2.1544915 *  
 11  C               6.5112039      6.5112039      7.3726450      3.3353807      1.0752886 *    2.1544915 *  
 12  C               7.1025238      7.1025238      8.0142515      2.1452883 *    2.1452883 *    1.0742759 *  
 13  H               2.4514373 *    4.9184047      4.2619415      5.0649681      5.0649681      5.8028078    
 14  H               4.9184047      2.4514373 *    4.2619415      5.0649681      5.0649681      5.8028078    
 15  H                .0000000      4.2663732      2.4672237 *    7.1857221      7.1857221      8.1336041    
 16  H               4.2663732       .0000000      2.4672237 *    7.1857221      7.1857221      8.1336041    
 17  H               2.4672237 *    2.4672237 *     .0000000      8.0493709      8.0493709      9.0885274    
 18  H               7.1857221      7.1857221      8.0493709       .0000000      4.2608879      2.5095065 *  
 19  H               7.1857221      7.1857221      8.0493709      4.2608879       .0000000      2.5095065 *  
 20  H               8.1336041      8.1336041      9.0885274      2.5095065 *    2.5095065 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .48  TOTAL CPU TIME =  3434.64   (  57.2 MIN) IS 96.89 PERCENT OF REAL TIME OF   3545.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.95  TOTAL CPU TIME =  3436.59   (  57.3 MIN) IS 96.89 PERCENT OF REAL TIME OF   3547.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240569247  -492.240569247    .000861703    .000714355       24937510    381580
   2  1  0  -492.240581215     -.000011968    .000312264    .000257597       21815966    485975
   3  2  0  -492.240582372     -.000001158    .000145741    .000159015       20489400    508700
   4  3  0  -492.240582614     -.000000241    .000032095    .000022603       19298197    526896
   5  4  0  -492.240582623     -.000000010    .000013744    .000011166       17646551    551613
   6  5  0  -492.240582625     -.000000001    .000007766    .000003712       16165910    571492

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405826246 AFTER   6 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  114.19  TOTAL CPU TIME =  3550.78   (  59.2 MIN) IS 96.88 PERCENT OF REAL TIME OF   3665.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.08  TOTAL CPU TIME =  3552.86   (  59.2 MIN) IS 96.89 PERCENT OF REAL TIME OF   3667.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287190 BLOCKS, COMPUTED     396424 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.71  TOTAL CPU TIME =  3602.57   (  60.0 MIN) IS 96.92 PERCENT OF REAL TIME OF   3717.00

          NSERCH= 15     ENERGY=    -492.2405826

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3741450              .0000000      .0000000      .0006726
  2  C            6.0      .0000000    -2.2655499     2.6961505              .0000000     -.0013440      .0008641
  3  C            6.0      .0000000     2.2655499     2.6961505              .0000000      .0013440      .0008641
  4  C            6.0      .0000000    -2.2645685     5.3119831              .0000000      .0002055     -.0006816
  5  C            6.0      .0000000     2.2645685     5.3119831              .0000000     -.0002055     -.0006816
  6  C            6.0      .0000000      .0000000     6.6251647              .0000000      .0000000     -.0015836
  7  C            6.0      .0000000      .0000000    -1.4586004              .0000000      .0000000     -.0016470
  8  N            7.0     2.2222420      .0000000    -2.6019592             -.0005564      .0000000     -.0004967
  9  N            7.0    -2.2222420      .0000000    -2.6019592              .0005564      .0000000     -.0004967
 10  C            6.0     2.2105449      .0000000    -5.0954955              .0012806      .0000000      .0004003
 11  C            6.0    -2.2105449      .0000000    -5.0954955             -.0012806      .0000000      .0004003
 12  C            6.0      .0000000      .0000000    -6.4844402              .0000000      .0000000      .0012296
 13  H            1.0      .0000000    -4.0265360     1.6851763              .0000000      .0004566      .0004950
 14  H            1.0      .0000000     4.0265360     1.6851763              .0000000     -.0004566      .0004950
 15  H            1.0      .0000000    -4.0311382     6.3177188              .0000000     -.0003747     -.0001811
 16  H            1.0      .0000000     4.0311382     6.3177188              .0000000      .0003747     -.0001811
 17  H            1.0      .0000000      .0000000     8.6602991              .0000000      .0000000      .0011415
 18  H            1.0     4.0259553      .0000000    -6.0083550             -.0006029      .0000000      .0002044
 19  H            1.0    -4.0259553      .0000000    -6.0083550              .0006029      .0000000      .0002044
 20  H            1.0      .0000000      .0000000    -8.5145272              .0000000      .0000000     -.0010218

          MAXIMUM GRADIENT =   .0016470    RMS GRADIENT =  .0006114
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000021313
          PREDICTED ENERGY CHANGE WAS   -.0000184054 RATIO=   .116
          SEEKING GEOMETRY STEP SMALLER THAN    .01472
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .007116
          RADIUS OF STEP TAKEN=    .00712  CURRENT TRUST RADIUS=    .01472
1NSERCH=  16

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7268588189
 C           6.0    .0000000000   1.1980269464   1.4260748382
 C           6.0    .0000000000   1.1984859518   2.8111552090
 C           6.0    .0000000000    .0000000000   3.5067308414
 C           6.0    .0000000000    .0000000000   -.7707094577
 N           7.0  -1.1761863106    .0000000000  -1.3763014820
 C           6.0  -1.1688733842    .0000000000  -2.6962307712
 C           6.0    .0000000000    .0000000000  -3.4317711407
 H           1.0    .0000000000   2.1303669072    .8902952660
 H           1.0    .0000000000   2.1328172593   3.3432161963
 H           1.0    .0000000000    .0000000000   4.5819760056
 H           1.0  -2.1308445107    .0000000000  -3.1788405658
 H           1.0    .0000000000    .0000000000  -4.5051679028

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3871451 *    1.3871451 *    2.4043003 *    2.4043003 *    2.7798720 *    1.4975683 *  
  2  C               1.3871451 *     .0000000      2.3960539 *    1.3850804 *    2.7679815 *    2.4009161 *    2.5022250 *  
  3  C               1.3871451 *    2.3960539 *     .0000000      2.7679815 *    1.3850804 *    2.4009161 *    2.5022250 *  
  4  C               2.4043003 *    1.3850804 *    2.7679815 *     .0000000      2.3969719 *    1.3857107 *    3.7770522    
  5  C               2.4043003 *    2.7679815 *    1.3850804 *    2.3969719 *     .0000000      1.3857107 *    3.7770522    
  6  C               2.7798720 *    2.4009161 *    2.4009161 *    1.3857107 *    1.3857107 *     .0000000      4.2774403    
  7  C               1.4975683 *    2.5022250 *    2.5022250 *    3.7770522      3.7770522      4.2774403       .0000000    
  8  N               2.4097090 *    3.2668021      3.2668021      4.5116046      4.5116046      5.0226904      1.3229346 *  
  9  N               2.4097090 *    3.2668021      3.2668021      4.5116046      4.5116046      5.0226904      1.3229346 *  
 10  C               3.6171546      4.4491502      4.4491502      5.7562083      5.7562083      6.3121310      2.2525313 *  
 11  C               3.6171546      4.4491502      4.4491502      5.7562083      5.7562083      6.3121310      2.2525313 *  
 12  C               4.1586300      5.0033925      5.0033925      6.3569252      6.3569252      6.9385020      2.6610617 *  
 13  H               2.1366269 *    1.0753221 *    3.3712409      2.1349719 *    3.8433012      3.3740478      2.7013700 *  
 14  H               2.1366269 *    3.3712409      1.0753221 *    3.8433012      2.1349719 *    3.3740478      2.7013700 *  
 15  H               3.3755348      2.1329004 *    3.8431698      1.0752041 *    3.3735249      2.1390761 *    4.6339285    
 16  H               3.3755348      3.8431698      2.1329004 *    3.3735249      1.0752041 *    2.1390761 *    4.6339285    
 17  H               3.8551172      3.3756452      3.3756452      2.1382645 *    2.1382645 *    1.0752452 *    5.3526855    
 18  H               4.4491557      5.2135413      5.2135413      6.4696921      6.4696921      7.0169340      3.2155239    
 19  H               4.4491557      5.2135413      5.2135413      6.4696921      6.4696921      7.0169340      3.2155239    
 20  H               5.2320267      6.0510255      6.0510255      7.4138352      7.4138352      8.0118987      3.7344584    

                    N              N              C              C              C              H              H         

  1  C               2.4097090 *    2.4097090 *    3.6171546      3.6171546      4.1586300      2.1366269 *    2.1366269 *  
  2  C               3.2668021      3.2668021      4.4491502      4.4491502      5.0033925      1.0753221 *    3.3712409    
  3  C               3.2668021      3.2668021      4.4491502      4.4491502      5.0033925      3.3712409      1.0753221 *  
  4  C               4.5116046      4.5116046      5.7562083      5.7562083      6.3569252      2.1349719 *    3.8433012    
  5  C               4.5116046      4.5116046      5.7562083      5.7562083      6.3569252      3.8433012      2.1349719 *  
  6  C               5.0226904      5.0226904      6.3121310      6.3121310      6.9385020      3.3740478      3.3740478    
  7  C               1.3229346 *    1.3229346 *    2.2525313 *    2.2525313 *    2.6610617 *    2.7013700 *    2.7013700 *  
  8  N                .0000000      2.3523726 *    1.3199495 *    2.6910069 *    2.3681997 *    3.3255583      3.3255583    
  9  N               2.3523726 *     .0000000      2.6910069 *    1.3199495 *    2.3681997 *    3.3255583      3.3255583    
 10  C               1.3199495 *    2.6910069 *     .0000000      2.3377468 *    1.3810448 *    4.3321931      4.3321931    
 11  C               2.6910069 *    1.3199495 *    2.3377468 *     .0000000      1.3810448 *    4.3321931      4.3321931    
 12  C               2.3681997 *    2.3681997 *    1.3810448 *    1.3810448 *     .0000000      4.8185808      4.8185808    
 13  H               3.3255583      3.3255583      4.3321931      4.3321931      4.8185808       .0000000      4.2607338    
 14  H               3.3255583      3.3255583      4.3321931      4.3321931      4.8185808      4.2607338       .0000000    
 15  H               5.3109482      5.3109482      6.5107676      6.5107676      7.1027715      2.4529222 *    4.9184917    
 16  H               5.3109482      5.3109482      6.5107676      6.5107676      7.1027715      4.9184917      2.4529222 *  
 17  H               6.0732598      6.0732598      7.3714692      7.3714692      8.0137471      4.2622728      4.2622728    
 18  H               2.0397351 *    3.7663776      1.0762438 *    3.3348239      2.1458034 *    5.0632823      5.0632823    
 19  H               3.7663776      2.0397351 *    3.3348239      1.0762438 *    2.1458034 *    5.0632823      5.0632823    
 20  H               3.3426366      3.3426366      2.1537220 *    2.1537220 *    1.0733968 *    5.8008177      5.8008177    

                    H              H              H              H              H              H         

  1  C               3.3755348      3.3755348      3.8551172      4.4491557      4.4491557      5.2320267    
  2  C               2.1329004 *    3.8431698      3.3756452      5.2135413      5.2135413      6.0510255    
  3  C               3.8431698      2.1329004 *    3.3756452      5.2135413      5.2135413      6.0510255    
  4  C               1.0752041 *    3.3735249      2.1382645 *    6.4696921      6.4696921      7.4138352    
  5  C               3.3735249      1.0752041 *    2.1382645 *    6.4696921      6.4696921      7.4138352    
  6  C               2.1390761 *    2.1390761 *    1.0752452 *    7.0169340      7.0169340      8.0118987    
  7  C               4.6339285      4.6339285      5.3526855      3.2155239      3.2155239      3.7344584    
  8  N               5.3109482      5.3109482      6.0732598      2.0397351 *    3.7663776      3.3426366    
  9  N               5.3109482      5.3109482      6.0732598      3.7663776      2.0397351 *    3.3426366    
 10  C               6.5107676      6.5107676      7.3714692      1.0762438 *    3.3348239      2.1537220 *  
 11  C               6.5107676      6.5107676      7.3714692      3.3348239      1.0762438 *    2.1537220 *  
 12  C               7.1027715      7.1027715      8.0137471      2.1458034 *    2.1458034 *    1.0733968 *  
 13  H               2.4529222 *    4.9184917      4.2622728      5.0632823      5.0632823      5.8008177    
 14  H               4.9184917      2.4529222 *    4.2622728      5.0632823      5.0632823      5.8008177    
 15  H                .0000000      4.2656345      2.4664621 *    7.1851675      7.1851675      8.1330217    
 16  H               4.2656345       .0000000      2.4664621 *    7.1851675      7.1851675      8.1330217    
 17  H               2.4664621 *    2.4664621 *     .0000000      8.0480291      8.0480291      9.0871439    
 18  H               7.1851675      7.1851675      8.0480291       .0000000      4.2616890      2.5099089 *  
 19  H               7.1851675      7.1851675      8.0480291      4.2616890       .0000000      2.5099089 *  
 20  H               8.1330217      8.1330217      9.0871439      2.5099089 *    2.5099089 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .45  TOTAL CPU TIME =  3603.02   (  60.1 MIN) IS 96.91 PERCENT OF REAL TIME OF   3718.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.99  TOTAL CPU TIME =  3605.01   (  60.1 MIN) IS 96.91 PERCENT OF REAL TIME OF   3720.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240590640  -492.240590640    .000517679    .000400019       24940920    381532
   2  1  0  -492.240595043     -.000004403    .000188727    .000137983       21387760    494289
   3  2  0  -492.240595451     -.000000408    .000103464    .000074531       19924012    518321
   4  3  0  -492.240595538     -.000000086    .000029489    .000017734       18678640    537464
   5  4  0  -492.240595538      .000000000    .000010547    .000010975       17096411    559458
   6  5  0  -492.240595545     -.000000007    .000006467    .000004565       15763485    580237

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405955450 AFTER   6 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =  110.19  TOTAL CPU TIME =  3715.20   (  61.9 MIN) IS 96.90 PERCENT OF REAL TIME OF   3834.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.09  TOTAL CPU TIME =  3717.29   (  62.0 MIN) IS 96.91 PERCENT OF REAL TIME OF   3836.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287166 BLOCKS, COMPUTED     396448 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.73  TOTAL CPU TIME =  3767.02   (  62.8 MIN) IS 96.94 PERCENT OF REAL TIME OF   3886.00

          NSERCH= 16     ENERGY=    -492.2405955

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3735640              .0000000      .0000000      .0004187
  2  C            6.0      .0000000    -2.2639427     2.6948907              .0000000      .0001463     -.0000328
  3  C            6.0      .0000000     2.2639427     2.6948907              .0000000     -.0001463     -.0000328
  4  C            6.0      .0000000    -2.2648100     5.3123131              .0000000     -.0005784     -.0000084
  5  C            6.0      .0000000     2.2648100     5.3123131              .0000000      .0005784     -.0000084
  6  C            6.0      .0000000      .0000000     6.6267604              .0000000      .0000000      .0003361
  7  C            6.0      .0000000      .0000000    -1.4564297              .0000000      .0000000     -.0002389
  8  N            7.0     2.2226698      .0000000    -2.6008327              .0001156      .0000000     -.0002341
  9  N            7.0    -2.2226698      .0000000    -2.6008327             -.0001156      .0000000     -.0002341
 10  C            6.0     2.2088504      .0000000    -5.0951374             -.0002940      .0000000      .0001464
 11  C            6.0    -2.2088504      .0000000    -5.0951374              .0002940      .0000000      .0001464
 12  C            6.0      .0000000      .0000000    -6.4851071              .0000000      .0000000      .0004975
 13  H            1.0      .0000000    -4.0258097     1.6824141              .0000000     -.0000150      .0001366
 14  H            1.0      .0000000     4.0258097     1.6824141              .0000000      .0000150      .0001366
 15  H            1.0      .0000000    -4.0304402     6.3177625              .0000000     -.0000008     -.0002606
 16  H            1.0      .0000000     4.0304402     6.3177625              .0000000      .0000008     -.0002606
 17  H            1.0      .0000000      .0000000     8.6586791              .0000000      .0000000     -.0001235
 18  H            1.0     4.0267122      .0000000    -6.0071376              .0000758      .0000000      .0000012
 19  H            1.0    -4.0267122      .0000000    -6.0071376             -.0000758      .0000000      .0000012
 20  H            1.0      .0000000      .0000000    -8.5135329              .0000000      .0000000     -.0003866

          MAXIMUM GRADIENT =   .0005784    RMS GRADIENT =  .0001830
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000129204
          PREDICTED ENERGY CHANGE WAS   -.0000129494 RATIO=   .998
          SEEKING GEOMETRY STEP SMALLER THAN    .01423
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .004299
          RADIUS OF STEP TAKEN=    .00430  CURRENT TRUST RADIUS=    .01423
1NSERCH=  17

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7262278930
 C           6.0    .0000000000   1.1978271637   1.4261115203
 C           6.0    .0000000000   1.1977010014   2.8110972592
 C           6.0    .0000000000    .0000000000   3.5061019453
 C           6.0    .0000000000    .0000000000   -.7702206476
 N           7.0  -1.1760723257    .0000000000  -1.3757720336
 C           6.0  -1.1689790942    .0000000000  -2.6963100981
 C           6.0    .0000000000    .0000000000  -3.4325411293
 H           1.0    .0000000000   2.1303557797    .8896994578
 H           1.0    .0000000000   2.1326553855   3.3435565428
 H           1.0    .0000000000    .0000000000   4.5821034331
 H           1.0  -2.1308300181    .0000000000  -3.1786744952
 H           1.0    .0000000000    .0000000000  -4.5044332556

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3873093 *    1.3873093 *    2.4044059 *    2.4044059 *    2.7798741 *    1.4964485 *  
  2  C               1.3873093 *     .0000000      2.3956543 *    1.3849857 *    2.7670816 *    2.4002396 *    2.5017324 *  
  3  C               1.3873093 *    2.3956543 *     .0000000      2.7670816 *    1.3849857 *    2.4002396 *    2.5017324 *  
  4  C               2.4044059 *    1.3849857 *    2.7670816 *     .0000000      2.3954020 *    1.3847452 *    3.7762846    
  5  C               2.4044059 *    2.7670816 *    1.3849857 *    2.3954020 *     .0000000      1.3847452 *    3.7762846    
  6  C               2.7798741 *    2.4002396 *    2.4002396 *    1.3847452 *    1.3847452 *     .0000000      4.2763226    
  7  C               1.4964485 *    2.5017324 *    2.5017324 *    3.7762846      3.7762846      4.2763226       .0000000    
  8  N               2.4086407 *    3.2662651      3.2662651      4.5108212      4.5108212      5.0215376      1.3228146 *  
  9  N               2.4086407 *    3.2662651      3.2662651      4.5108212      4.5108212      5.0215376      1.3228146 *  
 10  C               3.6166668      4.4492316      4.4492316      5.7560868      5.7560868      6.3116105      2.2530718 *  
 11  C               3.6166668      4.4492316      4.4492316      5.7560868      5.7560868      6.3116105      2.2530718 *  
 12  C               4.1587690      5.0041278      5.0041278      6.3574765      6.3574765      6.9386431      2.6623205 *  
 13  H               2.1366185 *    1.0758009 *    3.3711333      2.1357936 *    3.8428806      3.3740151      2.7006944 *  
 14  H               2.1366185 *    3.3711333      1.0758009 *    3.8428806      2.1357936 *    3.3740151      2.7006944 *  
 15  H               3.3761855      2.1331899 *    3.8430079      1.0759427 *    3.3726527      2.1388408 *    4.6337222    
 16  H               3.3761855      3.8430079      2.1331899 *    3.3726527      1.0759427 *    2.1388408 *    4.6337222    
 17  H               3.8558755      3.3756592      3.3756592      2.1379781 *    2.1379781 *    1.0760015 *    5.3523241    
 18  H               4.4484491      5.2133752      5.2133752      6.4693346      6.4693346      7.0161722      3.2157560    
 19  H               4.4484491      5.2133752      5.2133752      6.4693346      6.4693346      7.0161722      3.2157560    
 20  H               5.2306611      6.0503017      6.0503017      7.4129262      7.4129262      8.0105352      3.7342126    

                    N              N              C              C              C              H              H         

  1  C               2.4086407 *    2.4086407 *    3.6166668      3.6166668      4.1587690      2.1366185 *    2.1366185 *  
  2  C               3.2662651      3.2662651      4.4492316      4.4492316      5.0041278      1.0758009 *    3.3711333    
  3  C               3.2662651      3.2662651      4.4492316      4.4492316      5.0041278      3.3711333      1.0758009 *  
  4  C               4.5108212      4.5108212      5.7560868      5.7560868      6.3574765      2.1357936 *    3.8428806    
  5  C               4.5108212      4.5108212      5.7560868      5.7560868      6.3574765      3.8428806      2.1357936 *  
  6  C               5.0215376      5.0215376      6.3116105      6.3116105      6.9386431      3.3740151      3.3740151    
  7  C               1.3228146 *    1.3228146 *    2.2530718 *    2.2530718 *    2.6623205 *    2.7006944 *    2.7006944 *  
  8  N                .0000000      2.3521447 *    1.3205571 *    2.6912984 *    2.3692710 *    3.3247440      3.3247440    
  9  N               2.3521447 *     .0000000      2.6912984 *    1.3205571 *    2.3692710 *    3.3247440      3.3247440    
 10  C               1.3205571 *    2.6912984 *     .0000000      2.3379582 *    1.3815022 *    4.3317886      4.3317886    
 11  C               2.6912984 *    1.3205571 *    2.3379582 *     .0000000      1.3815022 *    4.3317886      4.3317886    
 12  C               2.3692710 *    2.3692710 *    1.3815022 *    1.3815022 *     .0000000      4.8187321      4.8187321    
 13  H               3.3247440      3.3247440      4.3317886      4.3317886      4.8187321       .0000000      4.2607116    
 14  H               3.3247440      3.3247440      4.3317886      4.3317886      4.8187321      4.2607116       .0000000    
 15  H               5.3106899      5.3106899      6.5111228      6.5111228      7.1037820      2.4538582 *    4.9188087    
 16  H               5.3106899      5.3106899      6.5111228      6.5111228      7.1037820      4.9188087      2.4538582 *  
 17  H               6.0728433      6.0728433      7.3716901      7.3716901      8.0146446      4.2628937      4.2628937    
 18  H               2.0401028 *    3.7664387      1.0760263 *    3.3348786      2.1458995 *    5.0626593      5.0626593    
 19  H               3.7664387      2.0401028 *    3.3348786      1.0760263 *    2.1458995 *    5.0626593      5.0626593    
 20  H               3.3424044      3.3424044      2.1530958 *    2.1530958 *    1.0718921 *    5.7995761      5.7995761    

                    H              H              H              H              H              H         

  1  C               3.3761855      3.3761855      3.8558755      4.4484491      4.4484491      5.2306611    
  2  C               2.1331899 *    3.8430079      3.3756592      5.2133752      5.2133752      6.0503017    
  3  C               3.8430079      2.1331899 *    3.3756592      5.2133752      5.2133752      6.0503017    
  4  C               1.0759427 *    3.3726527      2.1379781 *    6.4693346      6.4693346      7.4129262    
  5  C               3.3726527      1.0759427 *    2.1379781 *    6.4693346      6.4693346      7.4129262    
  6  C               2.1388408 *    2.1388408 *    1.0760015 *    7.0161722      7.0161722      8.0105352    
  7  C               4.6337222      4.6337222      5.3523241      3.2157560      3.2157560      3.7342126    
  8  N               5.3106899      5.3106899      6.0728433      2.0401028 *    3.7664387      3.3424044    
  9  N               5.3106899      5.3106899      6.0728433      3.7664387      2.0401028 *    3.3424044    
 10  C               6.5111228      6.5111228      7.3716901      1.0760263 *    3.3348786      2.1530958 *  
 11  C               6.5111228      6.5111228      7.3716901      3.3348786      1.0760263 *    2.1530958 *  
 12  C               7.1037820      7.1037820      8.0146446      2.1458995 *    2.1458995 *    1.0718921 *  
 13  H               2.4538582 *    4.9188087      4.2628937      5.0626593      5.0626593      5.7995761    
 14  H               4.9188087      2.4538582 *    4.2628937      5.0626593      5.0626593      5.7995761    
 15  H                .0000000      4.2653108      2.4662152 *    7.1852734      7.1852734      8.1325988    
 16  H               4.2653108       .0000000      2.4662152 *    7.1852734      7.1852734      8.1325988    
 17  H               2.4662152 *    2.4662152 *     .0000000      8.0479880      8.0479880      9.0865367    
 18  H               7.1852734      7.1852734      8.0479880       .0000000      4.2616600      2.5095962 *  
 19  H               7.1852734      7.1852734      8.0479880      4.2616600       .0000000      2.5095962 *  
 20  H               8.1325988      8.1325988      9.0865367      2.5095962 *    2.5095962 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .49  TOTAL CPU TIME =  3767.51   (  62.8 MIN) IS 96.95 PERCENT OF REAL TIME OF   3886.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.94  TOTAL CPU TIME =  3769.45   (  62.8 MIN) IS 96.95 PERCENT OF REAL TIME OF   3888.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240590640  -492.240590640    .000471479    .000429161       24941632    381514
   2  1  0  -492.240592995     -.000002355    .000134779    .000089622       20860433    502697
   3  2  0  -492.240593184     -.000000189    .000050624    .000056312       19338619    525846
   4  3  0  -492.240593219     -.000000036    .000013330    .000009312       18069827    547380
   5  4  0  -492.240593220     -.000000001    .000004044    .000005167       16392566    570037

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405932205 AFTER   5 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =   95.84  TOTAL CPU TIME =  3865.29   (  64.4 MIN) IS 96.95 PERCENT OF REAL TIME OF   3987.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.08  TOTAL CPU TIME =  3867.37   (  64.5 MIN) IS 96.95 PERCENT OF REAL TIME OF   3989.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287139 BLOCKS, COMPUTED     396475 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   48.64  TOTAL CPU TIME =  3916.01   (  65.3 MIN) IS 96.95 PERCENT OF REAL TIME OF   4039.00

          NSERCH= 17     ENERGY=    -492.2405932

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3723717              .0000000      .0000000     -.0006617
  2  C            6.0      .0000000    -2.2635651     2.6949600              .0000000      .0003265      .0005057
  3  C            6.0      .0000000     2.2635651     2.6949600              .0000000     -.0003265      .0005057
  4  C            6.0      .0000000    -2.2633267     5.3122035              .0000000      .0008650      .0001066
  5  C            6.0      .0000000     2.2633267     5.3122035              .0000000     -.0008650      .0001066
  6  C            6.0      .0000000      .0000000     6.6255720              .0000000      .0000000     -.0011209
  7  C            6.0      .0000000      .0000000    -1.4555060              .0000000      .0000000      .0004198
  8  N            7.0     2.2224544      .0000000    -2.5998322             -.0000771      .0000000      .0005841
  9  N            7.0    -2.2224544      .0000000    -2.5998322              .0000771      .0000000      .0005841
 10  C            6.0     2.2090502      .0000000    -5.0952873              .0002030      .0000000     -.0002999
 11  C            6.0    -2.2090502      .0000000    -5.0952873             -.0002030      .0000000     -.0002999
 12  C            6.0      .0000000      .0000000    -6.4865622              .0000000      .0000000     -.0013953
 13  H            1.0      .0000000    -4.0257887     1.6812882              .0000000     -.0002607     -.0001516
 14  H            1.0      .0000000     4.0257887     1.6812882              .0000000      .0002607     -.0001516
 15  H            1.0      .0000000    -4.0301343     6.3184057              .0000000     -.0004737      .0000100
 16  H            1.0      .0000000     4.0301343     6.3184057              .0000000      .0004737      .0000100
 17  H            1.0      .0000000      .0000000     8.6589199              .0000000      .0000000      .0004347
 18  H            1.0     4.0266849      .0000000    -6.0068238             -.0000795      .0000000      .0000296
 19  H            1.0    -4.0266849      .0000000    -6.0068238              .0000795      .0000000      .0000296
 20  H            1.0      .0000000      .0000000    -8.5121446              .0000000      .0000000      .0007542

          MAXIMUM GRADIENT =   .0013953    RMS GRADIENT =  .0003746
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS    .0000023245
          PREDICTED ENERGY CHANGE WAS   -.0000026723 RATIO=  -.870
          SEEKING GEOMETRY STEP SMALLER THAN    .01000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .002599
          RADIUS OF STEP TAKEN=    .00260  CURRENT TRUST RADIUS=    .01000
1NSERCH=  18

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7265801440
 C           6.0    .0000000000   1.1980365257   1.4259325085
 C           6.0    .0000000000   1.1981035797   2.8110619584
 C           6.0    .0000000000    .0000000000   3.5065846011
 C           6.0    .0000000000    .0000000000   -.7704979024
 N           7.0  -1.1760945377    .0000000000  -1.3761056719
 C           6.0  -1.1689674011    .0000000000  -2.6962239757
 C           6.0    .0000000000    .0000000000  -3.4319451718
 H           1.0    .0000000000   2.1301958564    .8897764207
 H           1.0    .0000000000   2.1324022411   3.3436554292
 H           1.0    .0000000000    .0000000000   4.5820390528
 H           1.0  -2.1308571595    .0000000000  -3.1787319260
 H           1.0    .0000000000    .0000000000  -4.5048356644

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3872221 *    1.3872221 *    2.4042705 *    2.4042705 *    2.7800045 *    1.4970780 *  
  2  C               1.3872221 *     .0000000      2.3960731 *    1.3851295 *    2.7676833 *    2.4009175 *    2.5019189 *  
  3  C               1.3872221 *    2.3960731 *     .0000000      2.7676833 *    1.3851295 *    2.4009175 *    2.5019189 *  
  4  C               2.4042705 *    1.3851295 *    2.7676833 *     .0000000      2.3962072 *    1.3853534 *    3.7766418    
  5  C               2.4042705 *    2.7676833 *    1.3851295 *    2.3962072 *     .0000000      1.3853534 *    3.7766418    
  6  C               2.7800045 *    2.4009175 *    2.4009175 *    1.3853534 *    1.3853534 *     .0000000      4.2770825    
  7  C               1.4970780 *    2.5019189 *    2.5019189 *    3.7766418      3.7766418      4.2770825       .0000000    
  8  N               2.4092501 *    3.2664825      3.2664825      4.5112108      4.5112108      5.0223364      1.3228602 *  
  9  N               2.4092501 *    3.2664825      3.2664825      4.5112108      4.5112108      5.0223364      1.3228602 *  
 10  C               3.6169148      4.4490393      4.4490393      5.7560521      5.7560521      6.3119980      2.2527551 *  
 11  C               3.6169148      4.4490393      4.4490393      5.7560521      5.7560521      6.3119980      2.2527551 *  
 12  C               4.1585253      5.0034255      5.0034255      6.3569325      6.3569325      6.9385298      2.6614473 *  
 13  H               2.1364380 *    1.0753531 *    3.3711414      2.1354471 *    3.8430346      3.3742287      2.7007860 *  
 14  H               2.1364380 *    3.3711414      1.0753531 *    3.8430346      2.1354471 *    3.3742287      2.7007860 *  
 15  H               3.3758291      2.1332371 *    3.8431086      1.0754393 *    3.3728215      2.1386176 *    4.6339397    
 16  H               3.3758291      3.8431086      2.1332371 *    3.3728215      1.0754393 *    2.1386176 *    4.6339397    
 17  H               3.8554589      3.3758406      3.3758406      2.1381796 *    2.1381796 *    1.0754545 *    5.3525370    
 18  H               4.4488217      5.2133270      5.2133270      6.4694386      6.4694386      7.0166950      3.2156093    
 19  H               4.4488217      5.2133270      5.2133270      6.4694386      6.4694386      7.0166950      3.2156093    
 20  H               5.2314158      6.0505622      6.0505622      7.4133535      7.4133535      8.0114203      3.7343378    

                    N              N              C              C              C              H              H         

  1  C               2.4092501 *    2.4092501 *    3.6169148      3.6169148      4.1585253      2.1364380 *    2.1364380 *  
  2  C               3.2664825      3.2664825      4.4490393      4.4490393      5.0034255      1.0753531 *    3.3711414    
  3  C               3.2664825      3.2664825      4.4490393      4.4490393      5.0034255      3.3711414      1.0753531 *  
  4  C               4.5112108      4.5112108      5.7560521      5.7560521      6.3569325      2.1354471 *    3.8430346    
  5  C               4.5112108      4.5112108      5.7560521      5.7560521      6.3569325      3.8430346      2.1354471 *  
  6  C               5.0223364      5.0223364      6.3119980      6.3119980      6.9385298      3.3742287      3.3742287    
  7  C               1.3228602 *    1.3228602 *    2.2527551 *    2.2527551 *    2.6614473 *    2.7007860 *    2.7007860 *  
  8  N                .0000000      2.3521891 *    1.3201375 *    2.6911016 *    2.3684751 *    3.3249292      3.3249292    
  9  N               2.3521891 *     .0000000      2.6911016 *    1.3201375 *    2.3684751 *    3.3249292      3.3249292    
 10  C               1.3201375 *    2.6911016 *     .0000000      2.3379348 *    1.3812206 *    4.3316992      4.3316992    
 11  C               2.6911016 *    1.3201375 *    2.3379348 *     .0000000      1.3812206 *    4.3316992      4.3316992    
 12  C               2.3684751 *    2.3684751 *    1.3812206 *    1.3812206 *     .0000000      4.8181959      4.8181959    
 13  H               3.3249292      3.3249292      4.3316992      4.3316992      4.8181959       .0000000      4.2603917    
 14  H               3.3249292      3.3249292      4.3316992      4.3316992      4.8181959      4.2603917       .0000000    
 15  H               5.3109775      5.3109775      6.5110496      6.5110496      7.1032319      2.4538800 *    4.9184616    
 16  H               5.3109775      5.3109775      6.5110496      6.5110496      7.1032319      4.9184616      2.4538800 *  
 17  H               6.0731118      6.0731118      7.3715397      7.3715397      8.0139842      4.2626914      4.2626914    
 18  H               2.0398610 *    3.7663498      1.0761254 *    3.3349147      2.1458493 *    5.0627114      5.0627114    
 19  H               3.7663498      2.0398610 *    3.3349147      1.0761254 *    2.1458493 *    5.0627114      5.0627114    
 20  H               3.3424766      3.3424766      2.1534997 *    2.1534997 *    1.0728905 *    5.7999633      5.7999633    

                    H              H              H              H              H              H         

  1  C               3.3758291      3.3758291      3.8554589      4.4488217      4.4488217      5.2314158    
  2  C               2.1332371 *    3.8431086      3.3758406      5.2133270      5.2133270      6.0505622    
  3  C               3.8431086      2.1332371 *    3.3758406      5.2133270      5.2133270      6.0505622    
  4  C               1.0754393 *    3.3728215      2.1381796 *    6.4694386      6.4694386      7.4133535    
  5  C               3.3728215      1.0754393 *    2.1381796 *    6.4694386      6.4694386      7.4133535    
  6  C               2.1386176 *    2.1386176 *    1.0754545 *    7.0166950      7.0166950      8.0114203    
  7  C               4.6339397      4.6339397      5.3525370      3.2156093      3.2156093      3.7343378    
  8  N               5.3109775      5.3109775      6.0731118      2.0398610 *    3.7663498      3.3424766    
  9  N               5.3109775      5.3109775      6.0731118      3.7663498      2.0398610 *    3.3424766    
 10  C               6.5110496      6.5110496      7.3715397      1.0761254 *    3.3349147      2.1534997 *  
 11  C               6.5110496      6.5110496      7.3715397      3.3349147      1.0761254 *    2.1534997 *  
 12  C               7.1032319      7.1032319      8.0139842      2.1458493 *    2.1458493 *    1.0728905 *  
 13  H               2.4538800 *    4.9184616      4.2626914      5.0627114      5.0627114      5.7999633    
 14  H               4.9184616      2.4538800 *    4.2626914      5.0627114      5.0627114      5.7999633    
 15  H                .0000000      4.2648045      2.4659143 *    7.1853482      7.1853482      8.1330162    
 16  H               4.2648045       .0000000      2.4659143 *    7.1853482      7.1853482      8.1330162    
 17  H               2.4659143 *    2.4659143 *     .0000000      8.0479885      8.0479885      9.0868747    
 18  H               7.1853482      7.1853482      8.0479885       .0000000      4.2617143      2.5098015 *  
 19  H               7.1853482      7.1853482      8.0479885      4.2617143       .0000000      2.5098015 *  
 20  H               8.1330162      8.1330162      9.0868747      2.5098015 *    2.5098015 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .49  TOTAL CPU TIME =  3916.50   (  65.3 MIN) IS 96.97 PERCENT OF REAL TIME OF   4039.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.95  TOTAL CPU TIME =  3918.45   (  65.3 MIN) IS 96.97 PERCENT OF REAL TIME OF   4041.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240595878  -492.240595878    .000318541    .000295747       24939670    381519
   2  1  0  -492.240596956     -.000001077    .000097170    .000061022       20521902    508914
   3  2  0  -492.240597042     -.000000087    .000036008    .000039988       18865787    533106
   4  3  0  -492.240597058     -.000000016    .000009298    .000005532       17494282    555275
   5  4  0  -492.240597063     -.000000005    .000002946    .000003188       15852331    576525

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405970630 AFTER   5 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =   95.42  TOTAL CPU TIME =  4013.87   (  66.9 MIN) IS 96.95 PERCENT OF REAL TIME OF   4140.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.11  TOTAL CPU TIME =  4015.98   (  66.9 MIN) IS 96.96 PERCENT OF REAL TIME OF   4142.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287157 BLOCKS, COMPUTED     396457 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.73  TOTAL CPU TIME =  4065.71   (  67.8 MIN) IS 96.99 PERCENT OF REAL TIME OF   4192.00

          NSERCH= 18     ENERGY=    -492.2405971

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3730374              .0000000      .0000000     -.0000008
  2  C            6.0      .0000000    -2.2639608     2.6946217              .0000000      .0000382      .0000178
  3  C            6.0      .0000000     2.2639608     2.6946217              .0000000     -.0000382      .0000178
  4  C            6.0      .0000000    -2.2640875     5.3121368              .0000000      .0000055      .0000212
  5  C            6.0      .0000000     2.2640875     5.3121368              .0000000     -.0000055      .0000212
  6  C            6.0      .0000000      .0000000     6.6264840              .0000000      .0000000      .0000129
  7  C            6.0      .0000000      .0000000    -1.4560299              .0000000      .0000000      .0000660
  8  N            7.0     2.2224964      .0000000    -2.6004627             -.0000299      .0000000      .0000252
  9  N            7.0    -2.2224964      .0000000    -2.6004627              .0000299      .0000000      .0000252
 10  C            6.0     2.2090281      .0000000    -5.0951245             -.0000259      .0000000     -.0000193
 11  C            6.0    -2.2090281      .0000000    -5.0951245              .0000259      .0000000     -.0000193
 12  C            6.0      .0000000      .0000000    -6.4854360              .0000000      .0000000     -.0001064
 13  H            1.0      .0000000    -4.0254865     1.6814336              .0000000      .0000017      .0000484
 14  H            1.0      .0000000     4.0254865     1.6814336              .0000000     -.0000017      .0000484
 15  H            1.0      .0000000    -4.0296559     6.3185926              .0000000     -.0001107     -.0001223
 16  H            1.0      .0000000     4.0296559     6.3185926              .0000000      .0001107     -.0001223
 17  H            1.0      .0000000      .0000000     8.6587983              .0000000      .0000000      .0000399
 18  H            1.0     4.0267362      .0000000    -6.0069323             -.0000050      .0000000      .0000231
 19  H            1.0    -4.0267362      .0000000    -6.0069323              .0000050      .0000000      .0000231
 20  H            1.0      .0000000      .0000000    -8.5129050              .0000000      .0000000      .0000000

          MAXIMUM GRADIENT =   .0001223    RMS GRADIENT =  .0000382
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000038425
          PREDICTED ENERGY CHANGE WAS   -.0000036633 RATIO=  1.049
          SEEKING GEOMETRY STEP SMALLER THAN    .01000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .001094
          RADIUS OF STEP TAKEN=    .00109  CURRENT TRUST RADIUS=    .01000
1NSERCH=  19

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7265607453
 C           6.0    .0000000000   1.1980754139   1.4258889201
 C           6.0    .0000000000   1.1980910404   2.8110427365
 C           6.0    .0000000000    .0000000000   3.5065644192
 C           6.0    .0000000000    .0000000000   -.7705597182
 N           7.0  -1.1761460940    .0000000000  -1.3761126894
 C           6.0  -1.1690020787    .0000000000  -2.6962038769
 C           6.0    .0000000000    .0000000000  -3.4318519513
 H           1.0    .0000000000   2.1301493570    .8895905775
 H           1.0    .0000000000   2.1321791762   3.3439082828
 H           1.0    .0000000000    .0000000000   4.5819892569
 H           1.0  -2.1308782417    .0000000000  -3.1787377325
 H           1.0    .0000000000    .0000000000  -4.5048006428

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3872435 *    1.3872435 *    2.4042644 *    2.4042644 *    2.7800037 *    1.4971205 *  
  2  C               1.3872435 *     .0000000      2.3961508 *    1.3851538 *    2.7677183 *    2.4009571 *    2.5019535 *  
  3  C               1.3872435 *    2.3961508 *     .0000000      2.7677183 *    1.3851538 *    2.4009571 *    2.5019535 *  
  4  C               2.4042644 *    1.3851538 *    2.7677183 *     .0000000      2.3961821 *    1.3853420 *    3.7766782    
  5  C               2.4042644 *    2.7677183 *    1.3851538 *    2.3961821 *     .0000000      1.3853420 *    3.7766782    
  6  C               2.7800037 *    2.4009571 *    2.4009571 *    1.3853420 *    1.3853420 *     .0000000      4.2771241    
  7  C               1.4971205 *    2.5019535 *    2.5019535 *    3.7766782      3.7766782      4.2771241       .0000000    
  8  N               2.4092645 *    3.2664839      3.2664839      4.5112096      4.5112096      5.0223356      1.3228810 *  
  9  N               2.4092645 *    3.2664839      3.2664839      4.5112096      4.5112096      5.0223356      1.3228810 *  
 10  C               3.6168887      4.4489998      4.4489998      5.7560189      5.7560189      6.3119649      2.2527031 *  
 11  C               3.6168887      4.4489998      4.4489998      5.7560189      5.7560189      6.3119649      2.2527031 *  
 12  C               4.1584127      5.0033020      5.0033020      6.3568197      6.3568197      6.9384164      2.6612922 *  
 13  H               2.1363789 *    1.0753501 *    3.3711565      2.1355821 *    3.8430668      3.3743278      2.7006731 *  
 14  H               2.1363789 *    3.3711565      1.0753501 *    3.8430668      2.1355821 *    3.3743278      2.7006731 *  
 15  H               3.3758993      2.1333889 *    3.8430969      1.0753912 *    3.3726318      2.1383744 *    4.6341164    
 16  H               3.3758993      3.8430969      2.1333889 *    3.3726318      1.0753912 *    2.1383744 *    4.6341164    
 17  H               3.8554285      3.3758486      3.3758486      2.1381473 *    2.1381473 *    1.0754248 *    5.3525490    
 18  H               4.4488199      5.2133112      5.2133112      6.4694308      6.4694308      7.0166877      3.2155814    
 19  H               4.4488199      5.2133112      5.2133112      6.4694308      6.4694308      7.0166877      3.2155814    
 20  H               5.2313614      6.0504928      6.0504928      7.4132979      7.4132979      8.0113651      3.7342409    

                    N              N              C              C              C              H              H         

  1  C               2.4092645 *    2.4092645 *    3.6168887      3.6168887      4.1584127      2.1363789 *    2.1363789 *  
  2  C               3.2664839      3.2664839      4.4489998      4.4489998      5.0033020      1.0753501 *    3.3711565    
  3  C               3.2664839      3.2664839      4.4489998      4.4489998      5.0033020      3.3711565      1.0753501 *  
  4  C               4.5112096      4.5112096      5.7560189      5.7560189      6.3568197      2.1355821 *    3.8430668    
  5  C               4.5112096      4.5112096      5.7560189      5.7560189      6.3568197      3.8430668      2.1355821 *  
  6  C               5.0223356      5.0223356      6.3119649      6.3119649      6.9384164      3.3743278      3.3743278    
  7  C               1.3228810 *    1.3228810 *    2.2527031 *    2.2527031 *    2.6612922 *    2.7006731 *    2.7006731 *  
  8  N                .0000000      2.3522922 *    1.3201105 *    2.6911634 *    2.3684137 *    3.3247958      3.3247958    
  9  N               2.3522922 *     .0000000      2.6911634 *    1.3201105 *    2.3684137 *    3.3247958      3.3247958    
 10  C               1.3201105 *    2.6911634 *     .0000000      2.3380042 *    1.3812110 *    4.3315152      4.3315152    
 11  C               2.6911634 *    1.3201105 *    2.3380042 *     .0000000      1.3812110 *    4.3315152      4.3315152    
 12  C               2.3684137 *    2.3684137 *    1.3812110 *    1.3812110 *     .0000000      4.8179251      4.8179251    
 13  H               3.3247958      3.3247958      4.3315152      4.3315152      4.8179251       .0000000      4.2602987    
 14  H               3.3247958      3.3247958      4.3315152      4.3315152      4.8179251      4.2602987       .0000000    
 15  H               5.3111304      5.3111304      6.5111987      6.5111987      7.1033172      2.4543185 *    4.9184469    
 16  H               5.3111304      5.3111304      6.5111987      6.5111987      7.1033172      4.9184469      2.4543185 *  
 17  H               6.0730798      6.0730798      7.3714762      7.3714762      8.0138412      4.2627860      4.2627860    
 18  H               2.0398457 *    3.7664130      1.0761248 *    3.3349736      2.1458585 *    5.0625560      5.0625560    
 19  H               3.7664130      2.0398457 *    3.3349736      1.0761248 *    2.1458585 *    5.0625560      5.0625560    
 20  H               3.3424554      3.3424554      2.1535060 *    2.1535060 *    1.0729487 *    5.7997408      5.7997408    

                    H              H              H              H              H              H         

  1  C               3.3758993      3.3758993      3.8554285      4.4488199      4.4488199      5.2313614    
  2  C               2.1333889 *    3.8430969      3.3758486      5.2133112      5.2133112      6.0504928    
  3  C               3.8430969      2.1333889 *    3.3758486      5.2133112      5.2133112      6.0504928    
  4  C               1.0753912 *    3.3726318      2.1381473 *    6.4694308      6.4694308      7.4132979    
  5  C               3.3726318      1.0753912 *    2.1381473 *    6.4694308      6.4694308      7.4132979    
  6  C               2.1383744 *    2.1383744 *    1.0754248 *    7.0166877      7.0166877      8.0113651    
  7  C               4.6341164      4.6341164      5.3525490      3.2155814      3.2155814      3.7342409    
  8  N               5.3111304      5.3111304      6.0730798      2.0398457 *    3.7664130      3.3424554    
  9  N               5.3111304      5.3111304      6.0730798      3.7664130      2.0398457 *    3.3424554    
 10  C               6.5111987      6.5111987      7.3714762      1.0761248 *    3.3349736      2.1535060 *  
 11  C               6.5111987      6.5111987      7.3714762      3.3349736      1.0761248 *    2.1535060 *  
 12  C               7.1033172      7.1033172      8.0138412      2.1458585 *    2.1458585 *    1.0729487 *  
 13  H               2.4543185 *    4.9184469      4.2627860      5.0625560      5.0625560      5.7997408    
 14  H               4.9184469      2.4543185 *    4.2627860      5.0625560      5.0625560      5.7997408    
 15  H                .0000000      4.2643584      2.4655694 *    7.1855230      7.1855230      8.1331679    
 16  H               4.2643584       .0000000      2.4655694 *    7.1855230      7.1855230      8.1331679    
 17  H               2.4655694 *    2.4655694 *     .0000000      8.0479516      8.0479516      9.0867899    
 18  H               7.1855230      7.1855230      8.0479516       .0000000      4.2617565      2.5097978 *  
 19  H               7.1855230      7.1855230      8.0479516      4.2617565       .0000000      2.5097978 *  
 20  H               8.1331679      8.1331679      9.0867899      2.5097978 *    2.5097978 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .49  TOTAL CPU TIME =  4066.20   (  67.8 MIN) IS 96.98 PERCENT OF REAL TIME OF   4193.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.96  TOTAL CPU TIME =  4068.16   (  67.8 MIN) IS 96.98 PERCENT OF REAL TIME OF   4195.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240597319  -492.240597319    .000453701    .000172046       24937256    381517
   2  1  0  -492.240597363     -.000000044    .000061140    .000014032       19629211    519882
   3  2  0  -492.240597371     -.000000008    .000005479    .000005369       17207784    556321
   4  3  0  -492.240597368      .000000003    .000002002    .000003021       14941448    590045

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405973677 AFTER   4 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =   73.61  TOTAL CPU TIME =  4141.77   (  69.0 MIN) IS 96.95 PERCENT OF REAL TIME OF   4272.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.11  TOTAL CPU TIME =  4143.88   (  69.1 MIN) IS 96.96 PERCENT OF REAL TIME OF   4274.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287154 BLOCKS, COMPUTED     396460 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.71  TOTAL CPU TIME =  4193.59   (  69.9 MIN) IS 96.98 PERCENT OF REAL TIME OF   4324.00

          NSERCH= 19     ENERGY=    -492.2405974

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3730007              .0000000      .0000000     -.0000005
  2  C            6.0      .0000000    -2.2640342     2.6945393              .0000000      .0000130      .0000082
  3  C            6.0      .0000000     2.2640342     2.6945393              .0000000     -.0000130      .0000082
  4  C            6.0      .0000000    -2.2640638     5.3121005              .0000000     -.0000152      .0000253
  5  C            6.0      .0000000     2.2640638     5.3121005              .0000000      .0000152      .0000253
  6  C            6.0      .0000000      .0000000     6.6264459              .0000000      .0000000      .0000668
  7  C            6.0      .0000000      .0000000    -1.4561467              .0000000      .0000000      .0000104
  8  N            7.0     2.2225938      .0000000    -2.6004759              .0000105      .0000000     -.0000039
  9  N            7.0    -2.2225938      .0000000    -2.6004759             -.0000105      .0000000     -.0000039
 10  C            6.0     2.2090936      .0000000    -5.0950865             -.0000223      .0000000     -.0000021
 11  C            6.0    -2.2090936      .0000000    -5.0950865              .0000223      .0000000     -.0000021
 12  C            6.0      .0000000      .0000000    -6.4852598              .0000000      .0000000     -.0000146
 13  H            1.0      .0000000    -4.0253986     1.6810824              .0000000      .0000127      .0000298
 14  H            1.0      .0000000     4.0253986     1.6810824              .0000000     -.0000127      .0000298
 15  H            1.0      .0000000    -4.0292344     6.3190704              .0000000     -.0000555     -.0001034
 16  H            1.0      .0000000     4.0292344     6.3190704              .0000000      .0000555     -.0001034
 17  H            1.0      .0000000      .0000000     8.6587042              .0000000      .0000000      .0000194
 18  H            1.0     4.0267760      .0000000    -6.0069433             -.0000032      .0000000      .0000265
 19  H            1.0    -4.0267760      .0000000    -6.0069433              .0000032      .0000000      .0000265
 20  H            1.0      .0000000      .0000000    -8.5128388              .0000000      .0000000     -.0000427

          MAXIMUM GRADIENT =   .0001034    RMS GRADIENT =  .0000263
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   -.0000003047
          PREDICTED ENERGY CHANGE WAS   -.0000001483 RATIO=  2.054
          SEEKING GEOMETRY STEP SMALLER THAN    .01000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =    .00000000
               NR STEP HAS LENGTH         =    .002469
          RADIUS OF STEP TAKEN=    .00247  CURRENT TRUST RADIUS=    .01000
1NSERCH=  20

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7265382722
 C           6.0    .0000000000   1.1981601193   1.4257531292
 C           6.0    .0000000000   1.1980691081   2.8109294063
 C           6.0    .0000000000    .0000000000   3.5063856218
 C           6.0    .0000000000    .0000000000   -.7705788626
 N           7.0  -1.1761516859    .0000000000  -1.3761018761
 C           6.0  -1.1690682089    .0000000000  -2.6961710912
 C           6.0    .0000000000    .0000000000  -3.4316939746
 H           1.0    .0000000000   2.1301054236    .8892561595
 H           1.0    .0000000000   2.1316996791   3.3445380940
 H           1.0    .0000000000    .0000000000   4.5818420836
 H           1.0  -2.1309284096    .0000000000  -3.1788211989
 H           1.0    .0000000000    .0000000000  -4.5046038403

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3872596 *    1.3872596 *    2.4041747 *    2.4041747 *    2.7798473 *    1.4971171 *  
  2  C               1.3872596 *     .0000000      2.3963202 *    1.3851763 *    2.7677839 *    2.4009621 *    2.5018917 *  
  3  C               1.3872596 *    2.3963202 *     .0000000      2.7677839 *    1.3851763 *    2.4009621 *    2.5018917 *  
  4  C               2.4041747 *    1.3851763 *    2.7677839 *     .0000000      2.3961382 *    1.3852902 *    3.7765819    
  5  C               2.4041747 *    2.7677839 *    1.3851763 *    2.3961382 *     .0000000      1.3852902 *    3.7765819    
  6  C               2.7798473 *    2.4009621 *    2.4009621 *    1.3852902 *    1.3852902 *     .0000000      4.2769645    
  7  C               1.4971171 *    2.5018917 *    2.5018917 *    3.7765819      3.7765819      4.2769645       .0000000    
  8  N               2.4092381 *    3.2663913      3.2663913      4.5110900      4.5110900      5.0221526      1.3228722 *  
  9  N               2.4092381 *    3.2663913      3.2663913      4.5110900      4.5110900      5.0221526      1.3228722 *  
 10  C               3.6168577      4.4488838      4.4488838      5.7558879      5.7558879      6.3117692      2.2526930 *  
 11  C               3.6168577      4.4488838      4.4488838      5.7558879      5.7558879      6.3117692      2.2526930 *  
 12  C               4.1582322      5.0030371      5.0030371      6.3565491      6.3565491      6.9380796      2.6611151 *  
 13  H               2.1363114 *    1.0753376 *    3.3712283      2.1357715 *    3.8431203      3.3744208      2.7004447 *  
 14  H               2.1363114 *    3.3712283      1.0753376 *    3.8431203      2.1357715 *    3.3744208      2.7004447 *  
 15  H               3.3761023      2.1338303 *    3.8431370      1.0753624 *    3.3722542      2.1378349 *    4.6344720    
 16  H               3.3761023      3.8431370      2.1338303 *    3.3722542      1.0753624 *    2.1378349 *    4.6344720    
 17  H               3.8553038      3.3758681      3.3758681      2.1381069 *    2.1381069 *    1.0754565 *    5.3524209    
 18  H               4.4488974      5.2133049      5.2133049      6.4694156      6.4694156      7.0166122      3.2156628    
 19  H               4.4488974      5.2133049      5.2133049      6.4694156      6.4694156      7.0166122      3.2156628    
 20  H               5.2311421      6.0501836      6.0501836      7.4129883      7.4129883      8.0109895      3.7340250    

                    N              N              C              C              C              H              H         

  1  C               2.4092381 *    2.4092381 *    3.6168577      3.6168577      4.1582322      2.1363114 *    2.1363114 *  
  2  C               3.2663913      3.2663913      4.4488838      4.4488838      5.0030371      1.0753376 *    3.3712283    
  3  C               3.2663913      3.2663913      4.4488838      4.4488838      5.0030371      3.3712283      1.0753376 *  
  4  C               4.5110900      4.5110900      5.7558879      5.7558879      6.3565491      2.1357715 *    3.8431203    
  5  C               4.5110900      4.5110900      5.7558879      5.7558879      6.3565491      3.8431203      2.1357715 *  
  6  C               5.0221526      5.0221526      6.3117692      6.3117692      6.9380796      3.3744208      3.3744208    
  7  C               1.3228722 *    1.3228722 *    2.2526930 *    2.2526930 *    2.6611151 *    2.7004447 *    2.7004447 *  
  8  N                .0000000      2.3523034 *    1.3200882 *    2.6912152 *    2.3682888 *    3.3245344      3.3245344    
  9  N               2.3523034 *     .0000000      2.6912152 *    1.3200882 *    2.3682888 *    3.3245344      3.3245344    
 10  C               1.3200882 *    2.6912152 *     .0000000      2.3381364 *    1.3812003 *    4.3312075      4.3312075    
 11  C               2.6912152 *    1.3200882 *    2.3381364 *     .0000000      1.3812003 *    4.3312075      4.3312075    
 12  C               2.3682888 *    2.3682888 *    1.3812003 *    1.3812003 *     .0000000      4.8174640      4.8174640    
 13  H               3.3245344      3.3245344      4.3312075      4.3312075      4.8174640       .0000000      4.2602108    
 14  H               3.3245344      3.3245344      4.3312075      4.3312075      4.8174640      4.2602108       .0000000    
 15  H               5.3114892      5.3114892      6.5116074      6.5116074      7.1036233      2.4552825 *    4.9184746    
 16  H               5.3114892      5.3114892      6.5116074      6.5116074      7.1036233      4.9184746      2.4552825 *  
 17  H               6.0729259      6.0729259      7.3713090      7.3713090      8.0135361      4.2629262      4.2629262    
 18  H               2.0399499 *    3.7665071      1.0761627 *    3.3351055      2.1458799 *    5.0623570      5.0623570    
 19  H               3.7665071      2.0399499 *    3.3351055      1.0761627 *    2.1458799 *    5.0623570      5.0623570    
 20  H               3.3422833      3.3422833      2.1534042 *    2.1534042 *    1.0729099 *    5.7992305      5.7992305    

                    H              H              H              H              H              H         

  1  C               3.3761023      3.3761023      3.8553038      4.4488974      4.4488974      5.2311421    
  2  C               2.1338303 *    3.8431370      3.3758681      5.2133049      5.2133049      6.0501836    
  3  C               3.8431370      2.1338303 *    3.3758681      5.2133049      5.2133049      6.0501836    
  4  C               1.0753624 *    3.3722542      2.1381069 *    6.4694156      6.4694156      7.4129883    
  5  C               3.3722542      1.0753624 *    2.1381069 *    6.4694156      6.4694156      7.4129883    
  6  C               2.1378349 *    2.1378349 *    1.0754565 *    7.0166122      7.0166122      8.0109895    
  7  C               4.6344720      4.6344720      5.3524209      3.2156628      3.2156628      3.7340250    
  8  N               5.3114892      5.3114892      6.0729259      2.0399499 *    3.7665071      3.3422833    
  9  N               5.3114892      5.3114892      6.0729259      3.7665071      2.0399499 *    3.3422833    
 10  C               6.5116074      6.5116074      7.3713090      1.0761627 *    3.3351055      2.1534042 *  
 11  C               6.5116074      6.5116074      7.3713090      3.3351055      1.0761627 *    2.1534042 *  
 12  C               7.1036233      7.1036233      8.0135361      2.1458799 *    2.1458799 *    1.0729099 *  
 13  H               2.4552825 *    4.9184746      4.2629262      5.0623570      5.0623570      5.7992305    
 14  H               4.9184746      2.4552825 *    4.2629262      5.0623570      5.0623570      5.7992305    
 15  H                .0000000      4.2633994      2.4647646 *    7.1860431      7.1860431      8.1334601    
 16  H               4.2633994       .0000000      2.4647646 *    7.1860431      7.1860431      8.1334601    
 17  H               2.4647646 *    2.4647646 *     .0000000      8.0479035      8.0479035      9.0864459    
 18  H               7.1860431      7.1860431      8.0479035       .0000000      4.2618568      2.5096923 *  
 19  H               7.1860431      7.1860431      8.0479035      4.2618568       .0000000      2.5096923 *  
 20  H               8.1334601      8.1334601      9.0864459      2.5096923 *    2.5096923 *     .0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

        STEP CPU TIME =     .45  TOTAL CPU TIME =  4194.04   (  69.9 MIN) IS 96.99 PERCENT OF REAL TIME OF   4324.00
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.94  TOTAL CPU TIME =  4195.98   (  69.9 MIN) IS 96.99 PERCENT OF REAL TIME OF   4326.00

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0  -492.240597433  -492.240597433    .000425631    .000164437       24940916    381515
   2  1  0  -492.240597550     -.000000117    .000055803    .000032589       19770682    517523
   3  2  0  -492.240597557     -.000000007    .000009888    .000010161       17583564    551921
   4  3  0  -492.240597556      .000000001    .000003889    .000005268       15412300    583527

          -----------------
          DENSITY CONVERGED
          -----------------

 FINAL ENERGY IS     -492.2405975561 AFTER   4 ITERATIONS
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =   71.79  TOTAL CPU TIME =  4267.77   (  71.1 MIN) IS 96.97 PERCENT OF REAL TIME OF   4401.00
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    2.09  TOTAL CPU TIME =  4269.86   (  71.2 MIN) IS 96.98 PERCENT OF REAL TIME OF   4403.00

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     299547 WORDS.
 USING     733859 WORDS OF MEMORY.
 SCHWARZ SCREENING SKIPPED     287109 BLOCKS, COMPUTED     396505 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

        STEP CPU TIME =   49.60  TOTAL CPU TIME =  4319.46   (  72.0 MIN) IS 97.00 PERCENT OF REAL TIME OF   4453.00

          NSERCH= 20     ENERGY=    -492.2405976

                              ------------------                         -----------------------
                              COORDINATES (BOHR)                         GRADIENT (HARTREE/BOHR)
                              ------------------                         -----------------------

        ATOM     ZNUC       X             Y             Z                    X             Y             Z
 ----------------------------------------------------------------------------------------------------------------

  1  C            6.0      .0000000      .0000000     1.3729583              .0000000      .0000000      .0000187
  2  C            6.0      .0000000    -2.2641943     2.6942827              .0000000     -.0000268     -.0000350
  3  C            6.0      .0000000     2.2641943     2.6942827              .0000000      .0000268     -.0000350
  4  C            6.0      .0000000    -2.2640223     5.3118863              .0000000      .0000047     -.0000244
  5  C            6.0      .0000000     2.2640223     5.3118863              .0000000     -.0000047     -.0000244
  6  C            6.0      .0000000      .0000000     6.6261080              .0000000      .0000000      .0000742
  7  C            6.0      .0000000      .0000000    -1.4561829              .0000000      .0000000      .0000003
  8  N            7.0     2.2226044      .0000000    -2.6004555             -.0000219      .0000000     -.0000222
  9  N            7.0    -2.2226044      .0000000    -2.6004555              .0000219      .0000000     -.0000222
 10  C            6.0     2.2092186      .0000000    -5.0950246              .0000021      .0000000      .0000041
 11  C            6.0    -2.2092186      .0000000    -5.0950246             -.0000021      .0000000      .0000041
 12  C            6.0      .0000000      .0000000    -6.4849613              .0000000      .0000000      .0000419
 13  H            1.0      .0000000    -4.0253156     1.6804505              .0000000      .0000310      .0000104
 14  H            1.0      .0000000     4.0253156     1.6804505              .0000000     -.0000310      .0000104
 15  H            1.0      .0000000    -4.0283283     6.3202606              .0000000      .0000192     -.0000230
 16  H            1.0      .0000000     4.0283283     6.3202606              .0000000     -.0000192     -.0000230
 17  H            1.0      .0000000      .0000000     8.6584261              .0000000      .0000000      .0000445
 18  H            1.0     4.0268708      .0000000    -6.0071010              .0000206      .0000000      .0000039
 19  H            1.0    -4.0268708      .0000000    -6.0071010             -.0000206      .0000000      .0000039
 20  H            1.0      .0000000      .0000000    -8.5124669              .0000000      .0000000     -.0000073

          MAXIMUM GRADIENT =   .0000742    RMS GRADIENT =  .0000190
1     ***** EQUILIBRIUM GEOMETRY LOCATED *****

     C10H8N2
     --------------------------------------------------------------------------------

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7265382722
 C           6.0    .0000000000   1.1981601193   1.4257531292
 C           6.0    .0000000000   1.1980691081   2.8109294063
 C           6.0    .0000000000    .0000000000   3.5063856218
 C           6.0    .0000000000    .0000000000   -.7705788626
 N           7.0  -1.1761516859    .0000000000  -1.3761018761
 C           6.0  -1.1690682089    .0000000000  -2.6961710912
 C           6.0    .0000000000    .0000000000  -3.4316939746
 H           1.0    .0000000000   2.1301054236    .8892561595
 H           1.0    .0000000000   2.1316996791   3.3445380940
 H           1.0    .0000000000    .0000000000   4.5818420836
 H           1.0  -2.1309284096    .0000000000  -3.1788211989
 H           1.0    .0000000000    .0000000000  -4.5046038403
 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0    .0000000000    .0000000000    .7265382722
 C           6.0    .0000000000  -1.1981601193   1.4257531292
 C           6.0    .0000000000   1.1981601193   1.4257531292
 C           6.0    .0000000000  -1.1980691081   2.8109294063
 C           6.0    .0000000000   1.1980691081   2.8109294063
 C           6.0    .0000000000    .0000000000   3.5063856218
 C           6.0    .0000000000    .0000000000   -.7705788626
 N           7.0   1.1761516859    .0000000000  -1.3761018761
 N           7.0  -1.1761516859    .0000000000  -1.3761018761
 C           6.0   1.1690682089    .0000000000  -2.6961710912
 C           6.0  -1.1690682089    .0000000000  -2.6961710912
 C           6.0    .0000000000    .0000000000  -3.4316939746
 H           1.0    .0000000000  -2.1301054236    .8892561595
 H           1.0    .0000000000   2.1301054236    .8892561595
 H           1.0    .0000000000  -2.1316996791   3.3445380940
 H           1.0    .0000000000   2.1316996791   3.3445380940
 H           1.0    .0000000000    .0000000000   4.5818420836
 H           1.0   2.1309284096    .0000000000  -3.1788211989
 H           1.0  -2.1309284096    .0000000000  -3.1788211989
 H           1.0    .0000000000    .0000000000  -4.5046038403

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

                    C              C              C              C              C              C              C         

  1  C                .0000000      1.3872596 *    1.3872596 *    2.4041747 *    2.4041747 *    2.7798473 *    1.4971171 *  
  2  C               1.3872596 *     .0000000      2.3963202 *    1.3851763 *    2.7677839 *    2.4009621 *    2.5018917 *  
  3  C               1.3872596 *    2.3963202 *     .0000000      2.7677839 *    1.3851763 *    2.4009621 *    2.5018917 *  
  4  C               2.4041747 *    1.3851763 *    2.7677839 *     .0000000      2.3961382 *    1.3852902 *    3.7765819    
  5  C               2.4041747 *    2.7677839 *    1.3851763 *    2.3961382 *     .0000000      1.3852902 *    3.7765819    
  6  C               2.7798473 *    2.4009621 *    2.4009621 *    1.3852902 *    1.3852902 *     .0000000      4.2769645    
  7  C               1.4971171 *    2.5018917 *    2.5018917 *    3.7765819      3.7765819      4.2769645       .0000000    
  8  N               2.4092381 *    3.2663913      3.2663913      4.5110900      4.5110900      5.0221526      1.3228722 *  
  9  N               2.4092381 *    3.2663913      3.2663913      4.5110900      4.5110900      5.0221526      1.3228722 *  
 10  C               3.6168577      4.4488838      4.4488838      5.7558879      5.7558879      6.3117692      2.2526930 *  
 11  C               3.6168577      4.4488838      4.4488838      5.7558879      5.7558879      6.3117692      2.2526930 *  
 12  C               4.1582322      5.0030371      5.0030371      6.3565491      6.3565491      6.9380796      2.6611151 *  
 13  H               2.1363114 *    1.0753376 *    3.3712283      2.1357715 *    3.8431203      3.3744208      2.7004447 *  
 14  H               2.1363114 *    3.3712283      1.0753376 *    3.8431203      2.1357715 *    3.3744208      2.7004447 *  
 15  H               3.3761023      2.1338303 *    3.8431370      1.0753624 *    3.3722542      2.1378349 *    4.6344720    
 16  H               3.3761023      3.8431370      2.1338303 *    3.3722542      1.0753624 *    2.1378349 *    4.6344720    
 17  H               3.8553038      3.3758681      3.3758681      2.1381069 *    2.1381069 *    1.0754565 *    5.3524209    
 18  H               4.4488974      5.2133049      5.2133049      6.4694156      6.4694156      7.0166122      3.2156628    
 19  H               4.4488974      5.2133049      5.2133049      6.4694156      6.4694156      7.0166122      3.2156628    
 20  H               5.2311421      6.0501836      6.0501836      7.4129883      7.4129883      8.0109895      3.7340250    

                    N              N              C              C              C              H              H         

  1  C               2.4092381 *    2.4092381 *    3.6168577      3.6168577      4.1582322      2.1363114 *    2.1363114 *  
  2  C               3.2663913      3.2663913      4.4488838      4.4488838      5.0030371      1.0753376 *    3.3712283    
  3  C               3.2663913      3.2663913      4.4488838      4.4488838      5.0030371      3.3712283      1.0753376 *  
  4  C               4.5110900      4.5110900      5.7558879      5.7558879      6.3565491      2.1357715 *    3.8431203    
  5  C               4.5110900      4.5110900      5.7558879      5.7558879      6.3565491      3.8431203      2.1357715 *  
  6  C               5.0221526      5.0221526      6.3117692      6.3117692      6.9380796      3.3744208      3.3744208    
  7  C               1.3228722 *    1.3228722 *    2.2526930 *    2.2526930 *    2.6611151 *    2.7004447 *    2.7004447 *  
  8  N                .0000000      2.3523034 *    1.3200882 *    2.6912152 *    2.3682888 *    3.3245344      3.3245344    
  9  N               2.3523034 *     .0000000      2.6912152 *    1.3200882 *    2.3682888 *    3.3245344      3.3245344    
 10  C               1.3200882 *    2.6912152 *     .0000000      2.3381364 *    1.3812003 *    4.3312075      4.3312075    
 11  C               2.6912152 *    1.3200882 *    2.3381364 *     .0000000      1.3812003 *    4.3312075      4.3312075    
 12  C               2.3682888 *    2.3682888 *    1.3812003 *    1.3812003 *     .0000000      4.8174640      4.8174640    
 13  H               3.3245344      3.3245344      4.3312075      4.3312075      4.8174640       .0000000      4.2602108    
 14  H               3.3245344      3.3245344      4.3312075      4.3312075      4.8174640      4.2602108       .0000000    
 15  H               5.3114892      5.3114892      6.5116074      6.5116074      7.1036233      2.4552825 *    4.9184746    
 16  H               5.3114892      5.3114892      6.5116074      6.5116074      7.1036233      4.9184746      2.4552825 *  
 17  H               6.0729259      6.0729259      7.3713090      7.3713090      8.0135361      4.2629262      4.2629262    
 18  H               2.0399499 *    3.7665071      1.0761627 *    3.3351055      2.1458799 *    5.0623570      5.0623570    
 19  H               3.7665071      2.0399499 *    3.3351055      1.0761627 *    2.1458799 *    5.0623570      5.0623570    
 20  H               3.3422833      3.3422833      2.1534042 *    2.1534042 *    1.0729099 *    5.7992305      5.7992305    

                    H              H              H              H              H              H         

  1  C               3.3761023      3.3761023      3.8553038      4.4488974      4.4488974      5.2311421    
  2  C               2.1338303 *    3.8431370      3.3758681      5.2133049      5.2133049      6.0501836    
  3  C               3.8431370      2.1338303 *    3.3758681      5.2133049      5.2133049      6.0501836    
  4  C               1.0753624 *    3.3722542      2.1381069 *    6.4694156      6.4694156      7.4129883    
  5  C               3.3722542      1.0753624 *    2.1381069 *    6.4694156      6.4694156      7.4129883    
  6  C               2.1378349 *    2.1378349 *    1.0754565 *    7.0166122      7.0166122      8.0109895    
  7  C               4.6344720      4.6344720      5.3524209      3.2156628      3.2156628      3.7340250    
  8  N               5.3114892      5.3114892      6.0729259      2.0399499 *    3.7665071      3.3422833    
  9  N               5.3114892      5.3114892      6.0729259      3.7665071      2.0399499 *    3.3422833    
 10  C               6.5116074      6.5116074      7.3713090      1.0761627 *    3.3351055      2.1534042 *  
 11  C               6.5116074      6.5116074      7.3713090      3.3351055      1.0761627 *    2.1534042 *  
 12  C               7.1036233      7.1036233      8.0135361      2.1458799 *    2.1458799 *    1.0729099 *  
 13  H               2.4552825 *    4.9184746      4.2629262      5.0623570      5.0623570      5.7992305    
 14  H               4.9184746      2.4552825 *    4.2629262      5.0623570      5.0623570      5.7992305    
 15  H                .0000000      4.2633994      2.4647646 *    7.1860431      7.1860431      8.1334601    
 16  H               4.2633994       .0000000      2.4647646 *    7.1860431      7.1860431      8.1334601    
 17  H               2.4647646 *    2.4647646 *     .0000000      8.0479035      8.0479035      9.0864459    
 18  H               7.1860431      7.1860431      8.0479035       .0000000      4.2618568      2.5096923 *  
 19  H               7.1860431      7.1860431      8.0479035      4.2618568       .0000000      2.5096923 *  
 20  H               8.1334601      8.1334601      9.0864459      2.5096923 *    2.5096923 *     .0000000    

  * ... LESS THAN  3.000


          NUCLEAR ENERGY    =      613.2795240750
          ELECTRONIC ENERGY =    -1105.5201216311
          TOTAL ENERGY      =     -492.2405975561

          ------------------
          MOLECULAR ORBITALS
          ------------------

                      1          2          3          4          5          6          7          8          9         10
                  -15.5702   -15.5701   -11.3170   -11.2944   -11.2944   -11.2456   -11.2377   -11.2294   -11.2294   -11.2284
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  103  C     XY    .000000   -.035364    .000000    .000000   -.007529    .000000    .000000    .000000    .000000    .000000
  104  C     XZ    .012932    .000000    .000000    .026493    .000000    .000000    .000000    .000000   -.014915    .000000
  105  C     YZ    .000000    .000000    .011099    .000000    .000000    .000000    .000000    .005184    .000000    .000000
  106  N    8 S    .016273    .000000    .000000    .020197    .000000    .010887    .004975    .000000   -.015716    .019980
  107  N      S   -.034413    .000000    .000000   -.041224    .000000   -.006798   -.021537    .000000    .043904   -.014378
  108  N      X   -.014380    .000000    .000000    .019891    .000000    .005070    .021781    .000000   -.012728    .016101
  109  N      Y    .000000   -.246618   -.156168    .000000   -.089718    .000000    .000000    .006243    .000000    .000000
  110  N      Z   -.056324    .000000    .000000   -.035865    .000000   -.023839    .032422    .000000   -.043776   -.013039
  111  N      S   -.095734    .000000    .000000   -.182612    .000000   -.219009   -.003342    .000000    .012260   -.484896
  112  N      X   -.002950    .000000    .000000    .030077    .000000    .016612    .140893    .000000    .160378    .151331
  113  N      Y    .000000   -.388928   -.210365    .000000   -.105372    .000000    .000000   -.016087    .000000    .000000
  114  N      Z   -.041201    .000000    .000000   -.006543    .000000    .014780    .004933    .000000   -.099119    .109824
  115  N     XX   -.000584    .000000    .000000   -.001531    .000000   -.001281   -.006605    .000000   -.001119   -.002381
  116  N     YY   -.000856    .000000    .000000   -.001167    .000000    .006755   -.001603    .000000    .002142    .012181
  117  N     ZZ    .005077    .000000    .000000    .009331    .000000    .004560   -.000988    .000000   -.004286   -.000484
  118  N     XY    .000000    .013881   -.014121    .000000    .004466    .000000    .000000   -.001226    .000000    .000000
  119  N     XZ    .002920    .000000    .000000   -.000636    .000000   -.006336    .008202    .000000    .010885   -.002895
  120  N     YZ    .000000   -.011534    .026789    .000000   -.000519    .000000    .000000   -.000045    .000000    .000000
  121  N    9 S   -.016273    .000000    .000000   -.020197    .000000    .010887    .004975    .000000    .015716    .019980
  122  N      S    .034413    .000000    .000000    .041224    .000000   -.006798   -.021537    .000000   -.043904   -.014378
  123  N      X   -.014380    .000000    .000000    .019891    .000000   -.005070   -.021781    .000000   -.012728   -.016101
  124  N      Y    .000000    .246618   -.156168    .000000    .089718    .000000    .000000    .006243    .000000    .000000
  125  N      Z    .056324    .000000    .000000    .035865    .000000   -.023839    .032422    .000000    .043776   -.013039
  126  N      S    .095734    .000000    .000000    .182612    .000000   -.219009   -.003342    .000000   -.012260   -.484896
  127  N      X   -.002950    .000000    .000000    .030077    .000000   -.016612   -.140893    .000000    .160378   -.151331
  128  N      Y    .000000    .388928   -.210365    .000000    .105372    .000000    .000000   -.016087    .000000    .000000
  129  N      Z    .041201    .000000    .000000    .006543    .000000    .014780    .004933    .000000    .099119    .109824
  130  N     XX    .000584    .000000    .000000    .001531    .000000   -.001281   -.006605    .000000    .001119   -.002381
  131  N     YY    .000856    .000000    .000000    .001167    .000000    .006755   -.001603    .000000   -.002142    .012181
  132  N     ZZ   -.005077    .000000    .000000   -.009331    .000000    .004560   -.000988    .000000    .004286   -.000484
  133  N     XY    .000000    .013881    .014121    .000000    .004466    .000000    .000000    .001226    .000000    .000000
  134  N     XZ    .002920    .000000    .000000   -.000636    .000000    .006336   -.008202    .000000    .010885    .002895
  135  N     YZ    .000000    .011534    .026789    .000000    .000519    .000000    .000000   -.000045    .000000    .000000
  136  C   10 S   -.007475    .000000    .000000   -.012103    .000000   -.017848    .038463    .000000    .067957    .003572
  137  C      S    .017674    .000000    .000000    .026982    .000000    .028711   -.051682    .000000   -.078478   -.015111
  138  C      X   -.000396    .000000    .000000    .000142    .000000    .050698   -.129911    .000000   -.181998   -.001606
  139  C      Y    .000000    .299771   -.172732    .000000    .079345    .000000    .000000    .013778    .000000    .000000
  140  C      Z    .036553    .000000    .000000    .034210    .000000   -.011735    .080785    .000000    .072484    .024985
  141  C      S    .031048    .000000    .000000    .135984    .000000    .337115   -.695492    .000000  -1.537028    .179679
  142  C      X   -.012769    .000000    .000000    .003452    .000000    .206328   -.460762    .000000   -.828432   -.058257
  143  C      Y    .000000    .484762   -.311905    .000000    .128937    .000000    .000000    .013855    .000000    .000000
  144  C      Z    .008624    .000000    .000000    .032781    .000000   -.002021    .145816    .000000    .512738    .228419
  145  C     XX   -.000534    .000000    .000000    .000881    .000000   -.005651    .015017    .000000   -.007266    .001371
  146  C     YY   -.000412    .000000    .000000    .000592    .000000    .000978    .000956    .000000    .000604    .000626
  147  C     ZZ    .000670    .000000    .000000   -.001315    .000000    .003148   -.012171    .000000    .009860    .000509
  148  C     XY    .000000   -.000255   -.017648    .000000    .000063    .000000    .000000    .000492    .000000    .000000
  149  C     XZ   -.001230    .000000    .000000    .001591    .000000    .004526   -.008262    .000000   -.002506    .001591
  150  C     YZ    .000000   -.019440   -.023923    .000000   -.007944    .000000    .000000    .001144    .000000    .000000
  151  C   11 S    .007475    .000000    .000000    .012103    .000000   -.017848    .038463    .000000   -.067957    .003572
  152  C      S   -.017674    .000000    .000000   -.026982    .000000    .028711   -.051682    .000000    .078478   -.015111
  153  C      X   -.000396    .000000    .000000    .000142    .000000   -.050698    .129911    .000000   -.181998    .001606
  154  C      Y    .000000   -.299771   -.172732    .000000   -.079345    .000000    .000000    .013778    .000000    .000000
  155  C      Z   -.036553    .000000    .000000   -.034210    .000000   -.011735    .080785    .000000   -.072484    .024985
  156  C      S   -.031048    .000000    .000000   -.135984    .000000    .337115   -.695492    .000000   1.537028    .179679
  157  C      X   -.012769    .000000    .000000    .003452    .000000   -.206328    .460762    .000000   -.828432    .058257
  158  C      Y    .000000   -.484762   -.311905    .000000   -.128937    .000000    .000000    .013855    .000000    .000000
  159  C      Z   -.008624    .000000    .000000   -.032781    .000000   -.002021    .145816    .000000   -.512738    .228419
  160  C     XX    .000534    .000000    .000000   -.000881    .000000   -.005651    .015017    .000000    .007266    .001371
  161  C     YY    .000412    .000000    .000000   -.000592    .000000    .000978    .000956    .000000   -.000604    .000626
  162  C     ZZ   -.000670    .000000    .000000    .001315    .000000    .003148   -.012171    .000000   -.009860    .000509
  163  C     XY    .000000   -.000255    .017648    .000000    .000063    .000000    .000000   -.000492    .000000    .000000
  164  C     XZ   -.001230    .000000    .000000    .001591    .000000   -.004526    .008262    .000000   -.002506   -.001591
  165  C     YZ    .000000    .019440   -.023923    .000000    .007944    .000000    .000000    .001144    .000000    .000000
  166  C   12 S    .000000    .000000    .000000    .000000    .000000   -.015630    .045992    .000000    .000000   -.005087
  167  C      S    .000000    .000000    .000000    .000000    .000000    .016350   -.040773    .000000    .000000    .014236
  168  C      X   -.016964    .000000    .000000   -.006688    .000000    .000000    .000000    .000000    .038292    .000000
  169  C      Y    .000000    .000000    .288869    .000000    .000000    .000000    .000000   -.008098    .000000    .000000
  170  C      Z    .000000    .000000    .000000    .000000    .000000   -.066557    .202038    .000000    .000000   -.000309
  171  C      S    .000000    .000000    .000000    .000000    .000000    .394944  -1.019721    .000000    .000000    .099030
  172  C      X   -.025179    .000000    .000000   -.044154    .000000    .000000    .000000    .000000    .606760    .000000
  173  C      Y    .000000    .000000    .556905    .000000    .000000    .000000    .000000   -.020745    .000000    .000000
  174  C      Z    .000000    .000000    .000000    .000000    .000000   -.235326    .620911    .000000    .000000   -.233647
  175  C     XX    .000000    .000000    .000000    .000000    .000000    .003784   -.014646    .000000    .000000   -.005808
  176  C     YY    .000000    .000000    .000000    .000000    .000000    .000668    .001878    .000000    .000000    .003051
  177  C     ZZ    .000000    .000000    .000000    .000000    .000000   -.005306    .018911    .000000    .000000    .002053
  178  C     XY    .000000    .035228    .000000    .000000    .010331    .000000    .000000    .000000    .000000    .000000
  179  C     XZ    .000476    .000000    .000000    .001923    .000000    .000000    .000000    .000000    .000839    .000000
  180  C     YZ    .000000    .000000   -.008911    .000000    .000000    .000000    .000000    .000925    .000000    .000000
  181  H   13 S    .000000    .000000    .011975    .000000    .000000    .035101    .008722    .008238    .000000    .008466
  182  H      S    .000000    .000000   -.047907    .000000    .000000    .826126    .287664   1.100162    .000000   1.473074
  183  H   14 S    .000000    .000000   -.011975    .000000    .000000    .035101    .008722   -.008238    .000000    .008466
  184  H      S    .000000    .000000    .047907    .000000    .000000    .826126    .287664  -1.100162    .000000   1.473074
  185  H   15 S    .000000    .000000    .009243    .000000    .000000    .029488    .009733    .005623    .000000   -.009504
  186  H      S    .000000    .000000    .055972    .000000    .000000    .807986    .311717   1.243514    .000000   -.634882
  187  H   16 S    .000000    .000000   -.009243    .000000    .000000    .029488    .009733   -.005623    .000000   -.009504
  188  H      S    .000000    .000000   -.055972    .000000    .000000    .807986    .311717  -1.243514    .000000   -.634882
  189  H   17 S    .000000    .000000    .000000    .000000    .000000    .035065    .014040    .000000    .000000    .012869
  190  H      S    .000000    .000000    .000000    .000000    .000000    .922313    .381599    .000000    .000000  -1.223717
  191  H   18 S   -.001589    .000000    .000000   -.006339    .000000   -.014475    .027712    .000000   -.003902   -.000637
  192  H      S   -.001819    .000000    .000000   -.059178    .000000   -.426101   1.021952    .000000   1.751588    .090227
  193  H   19 S    .001589    .000000    .000000    .006339    .000000   -.014475    .027712    .000000    .003902   -.000637
  194  H      S    .001819    .000000    .000000    .059178    .000000   -.426101   1.021952    .000000  -1.751588    .090227
  195  H   20 S    .000000    .000000    .000000    .000000    .000000   -.007735    .032349    .000000    .000000    .007720
  196  H      S    .000000    .000000    .000000    .000000    .000000   -.481386   1.361220    .000000    .000000   -.196752

                     51
                     .3133
                     A1  
    1  C    1 S   -.001299
    2  C      S   -.027350
    3  C      X    .000000
    4  C      Y    .000000
    5  C      Z    .043446
    6  C      S    .163372
    7  C      X    .000000
    8  C      Y    .000000
    9  C      Z   -.138747
   10  C     XX   -.004022
   11  C     YY   -.005935
   12  C     ZZ    .007259
   13  C     XY    .000000
   14  C     XZ    .000000
   15  C     YZ    .000000
   16  C    2 S    .001000
   17  C      S    .000404
   18  C      X    .000000
   19  C      Y    .006791
   20  C      Z    .006574
   21  C      S   -.018385
   22  C      X    .000000
   23  C      Y    .044088
   24  C      Z    .125907
   25  C     XX    .000027
   26  C     YY    .004598
   27  C     ZZ   -.004138
   28  C     XY    .000000
   29  C     XZ    .000000
   30  C     YZ    .001055
   31  C    3 S    .001000
   32  C      S    .000404
   33  C      X    .000000
   34  C      Y   -.006791
   35  C      Z    .006574
   36  C      S   -.018385
   37  C      X    .000000
   38  C      Y   -.044088
   39  C      Z    .125907
   40  C     XX    .000027
   41  C     YY    .004598
   42  C     ZZ   -.004138
   43  C     XY    .000000
   44  C     XZ    .000000
   45  C     YZ   -.001055
   46  C    4 S    .003784
   47  C      S   -.008036
   48  C      X    .000000
   49  C      Y   -.005057
   50  C      Z    .011336
   51  C      S   -.099271
   52  C      X    .000000
   53  C      Y    .008644
   54  C      Z    .007967
   55  C     XX   -.000415
   56  C     YY   -.000776
   57  C     ZZ    .000307
   58  C     XY    .000000
   59  C     XZ    .000000
   60  C     YZ    .000545
   61  C    5 S    .003784
   62  C      S   -.008036
   63  C      X    .000000
   64  C      Y    .005057
   65  C      Z    .011336
   66  C      S   -.099271
   67  C      X    .000000
   68  C      Y   -.008644
   69  C      Z    .007967
   70  C     XX   -.000415
   71  C     YY   -.000776
   72  C     ZZ    .000307
   73  C     XY    .000000
   74  C     XZ    .000000
   75  C     YZ   -.000545
   76  C    6 S   -.009899
   77  C      S    .008837
   78  C      X    .000000
   79  C      Y    .000000
   80  C      Z    .028694
   81  C      S    .185475
   82  C      X    .000000
   83  C      Y    .000000
   84  C      Z    .124628
   85  C     XX   -.000794
   86  C     YY    .000539
   87  C     ZZ   -.001302
   88  C     XY    .000000
   89  C     XZ    .000000
   90  C     YZ    .000000
   91  C    7 S   -.004607
   92  C      S    .010210
   93  C      X    .000000
   94  C      Y    .000000
   95  C      Z    .043111
   96  C      S   -.448577
   97  C      X    .000000
   98  C      Y    .000000
   99  C      Z    .032932
  100  C     XX    .003648
  101  C     YY   -.003097
  102  C     ZZ   -.017665
  103  C     XY    .000000
  104  C     XZ    .000000
  105  C     YZ    .000000
  106  N    8 S   -.012610
  107  N      S   -.041581
  108  N      X    .002091
  109  N      Y    .000000
  110  N      Z    .046696
  111  N      S    .749687
  112  N      X   -.231905
  113  N      Y    .000000
  114  N      Z   -.171001
  115  N     XX   -.013883
  116  N     YY   -.017189
  117  N     ZZ    .007937
  118  N     XY    .000000
  119  N     XZ   -.001500
  120  N     YZ    .000000
  121  N    9 S   -.012610
  122  N      S   -.041581
  123  N      X   -.002091
  124  N      Y    .000000
  125  N      Z    .046696
  126  N      S    .749687
  127  N      X    .231905
  128  N      Y    .000000
  129  N      Z   -.171001
  130  N     XX   -.013883
  131  N     YY   -.017189
  132  N     ZZ    .007937
  133  N     XY    .000000
  134  N     XZ    .001500
  135  N     YZ    .000000
  136  C   10 S   -.059415
  137  C      S    .125194
  138  C      X    .053772
  139  C      Y    .000000
  140  C      Z   -.072337
  141  C      S    .116738
  142  C      X    .863546
  143  C      Y    .000000
  144  C      Z   -.867004
  145  C     XX   -.007347
  146  C     YY    .004724
  147  C     ZZ   -.014009
  148  C     XY    .000000
  149  C     XZ   -.008332
  150  C     YZ    .000000
  151  C   11 S   -.059415
  152  C      S    .125194
  153  C      X   -.053772
  154  C      Y    .000000
  155  C      Z   -.072337
  156  C      S    .116738
  157  C      X   -.863546
  158  C      Y    .000000
  159  C      Z   -.867004
  160  C     XX   -.007347
  161  C     YY    .004724
  162  C     ZZ   -.014009
  163  C     XY    .000000
  164  C     XZ    .008332
  165  C     YZ    .000000
  166  C   12 S    .084029
  167  C      S   -.146327
  168  C      X    .000000
  169  C      Y    .000000
  170  C      Z    .140699
  171  C      S   -.980320
  172  C      X    .000000
  173  C      Y    .000000
  174  C      Z   1.777891
  175  C     XX    .020210
  176  C     YY   -.006336
  177  C     ZZ   -.000676
  178  C     XY    .000000
  179  C     XZ    .000000
  180  C     YZ    .000000
  181  H   13 S    .007860
  182  H      S    .107940
  183  H   14 S    .007860
  184  H      S    .107940
  185  H   15 S    .000269
  186  H      S    .021186
  187  H   16 S    .000269
  188  H      S    .021186
  189  H   17 S   -.001779
  190  H      S   -.243072
  191  H   18 S   -.016933
  192  H      S  -1.310407
  193  H   19 S   -.016933
  194  H      S  -1.310407
  195  H   20 S    .000895
  196  H      S   2.201936

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

         ONE ELECTRON ENERGY =   -1882.9109016230      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -2374.6293098286
         TWO ELECTRON ENERGY =     777.3907799918     ELECTRON-ELECTRON POTENTIAL ENERGY =     777.3907799918
    NUCLEAR REPULSION ENERGY =     613.2795240750       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     613.2795240750
                               ------------------                                          ------------------
                TOTAL ENERGY =    -492.2405975561                 TOTAL POTENTIAL ENERGY =    -983.9590057617
                                                                    TOTAL KINETIC ENERGY =     491.7184082056
  WAVEFUNCTION NORMALIZATION =       1.0000000000                     VIRIAL RATIO (V/T) =       2.0010619683

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5          6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1             -.000017    .000028   -.000184    .000002    .000000    .000000   1.976893    .015619    .000484    .006651
    2              .000000   -.000001    .000068    .000000    .000000    .000000    .011443    .634720    .801537    .326613
    3              .000000   -.000001    .000068    .000000    .000000    .000000    .011443    .634720    .801537    .326613
    4              .000000    .000000    .000002    .000000    .000000    .000000    .000008    .298443    .197987    .349946
    5              .000000    .000000    .000002    .000000    .000000    .000000    .000008    .298443    .197987    .349946
    6              .000000    .000000    .000000    .000000    .000000    .000000    .000032    .117660    .000132    .639977
    7              .000683    .000889   2.000361    .000431   -.000070    .000028    .000034    .000025   -.000002    .000002
    8              .999507    .999196   -.000393   -.000545   -.000189   -.000047    .000065    .000000    .000000    .000000
    9              .999507    .999196   -.000393   -.000545   -.000189   -.000047    .000065    .000000    .000000    .000000
   10              .000158    .000420    .000306    .999473    .999591    .001703    .000001    .000000    .000000    .000000
   11              .000158    .000420    .000306    .999473    .999591    .001703    .000001    .000000    .000000    .000000
   12             -.000008   -.000161   -.000140    .001360    .000958   1.996442    .000000    .000000    .000000    .000000
   13              .000000    .000000   -.000002    .000000    .000000    .000000    .000005    .000074    .000127    .000010
   14              .000000    .000000   -.000002    .000000    .000000    .000000    .000005    .000074    .000127    .000010
   15              .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000100    .000042    .000025
   16              .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000100    .000042    .000025
   17              .000000    .000000    .000000    .000000    .000000    .000000    .000000    .000022    .000000    .000181
   18              .000006    .000007    .000001    .000188    .000154    .000008    .000000    .000000    .000000    .000000
   19              .000006    .000007    .000001    .000188    .000154    .000008    .000000    .000000    .000000    .000000
   20              .000000    .000000    .000000   -.000026    .000000    .000203    .000000    .000000    .000000    .000000

                     11         12         13         14         15         16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1              .000162    .000463    .035407    .004007    .372641    .070057    .397995    .099718    .006645    .131847
    2              .197991    .027151    .004265   -.000006    .311855    .013779    .145957    .419142    .000578    .073062
    3              .197991    .027151    .004265   -.000006    .311855    .013779    .145957    .419142    .000578    .073062
    4              .801596    .351876   -.000311   -.000002    .266125    .080428    .160038    .413353    .000002    .061680
    5              .801596    .351876   -.000311   -.000002    .266125    .080428    .160038    .413353    .000002    .061680
    6              .000427   1.241451    .000299    .000000    .260217    .117521    .414212    .084198    .000002    .146405
    7             -.000003    .000002    .330477    .120379    .075003    .250265    .078465    .001674    .236811    .280908
    8              .000000    .000000    .626588    .685937    .007783    .095884    .037536    .000124    .246594    .217364
    9              .000000    .000000    .626588    .685937    .007783    .095884    .037536    .000124    .246594    .217364
   10              .000000    .000000    .117861    .238799    .022777    .285073    .069505    .000008    .430725    .181190
   11              .000000    .000000    .117861    .238799    .022777    .285073    .069505    .000008    .430725    .181190
   12              .000000    .000000    .132808    .011977    .029657    .533073    .183579   -.000001    .208557    .255044
   13              .000019   -.000006    .000429    .000000    .009368    .000001    .008583    .037760    .000000    .007561
   14              .000019   -.000006    .000429    .000000    .009368    .000001    .008583    .037760    .000000    .007561
   15              .000101   -.000007   -.000007    .000000    .008083    .004110    .010257    .036819    .000000   -.000001
   16              .000101   -.000007   -.000007    .000000    .008083    .004110    .010257    .036819    .000000   -.000001
   17              .000000    .000057    .000007    .000000    .008164    .006103    .037504    .000000    .000000    .030981
   18              .000000    .000000    .000130    .007090    .000636    .015828    .002567    .000000    .096093    .009571
   19              .000000    .000000    .000130    .007090    .000636    .015828    .002567    .000000    .096093    .009571
   20              .000000    .000000    .003093    .000000    .001064    .032776    .019360    .000000    .000000    .053963

                     21         22         23         24         25         26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1              .267859    .194563    .168946    .016726    .029673    .101611    .259504    .061955    .010238    .053526
    2              .299521    .197398    .106555    .002750    .185533    .113913    .286929    .113388    .003532    .290290
    3              .299521    .197398    .106555    .002750    .185533    .113913    .286929    .113388    .003532    .290290
    4              .301523    .197868    .139640    .000216    .097319    .070285    .285809    .206885    .000676    .310769
    5              .301523    .197868    .139640    .000216    .097319    .070285    .285809    .206885    .000676    .310769
    6              .231855    .217366    .020049    .000047    .308524    .163654    .278856    .036100    .000418    .055454
    7              .014782    .127972    .163553    .269289    .011029    .095383    .129425    .048236    .014655    .018958
    8              .002147    .091244    .074595    .328586    .044498    .035100    .062504    .076673    .170616    .019361
    9              .002147    .091244    .074595    .328586    .044498    .035100    .062504    .076673    .170616    .019361
   10              .000218    .110156    .232432    .345807    .088522    .044648    .022373    .120720    .473867    .010976
   11              .000218    .110156    .232432    .345807    .088522    .044648    .022373    .120720    .473867    .010976
   12              .000012    .035129    .103999    .328288    .242984    .477688    .011799    .153487    .220336    .007890
   13              .068070    .019624    .026888    .000000    .088812    .068262    .000440    .065851    .000000    .142956
   14              .068070    .019624    .026888    .000000    .088812    .068262    .000440    .065851    .000000    .142956
   15              .071267    .024385    .064451    .000000    .030344    .041809    .002152    .132832    .000000    .157734
   16              .071267    .024385    .064451    .000000    .030344    .041809    .002152    .132832    .000000    .157734
   17              .000000    .065447    .001515    .000000    .157211    .101782    .000000    .000718    .000000    .000000
   18              .000000    .035707    .109494    .015466    .029493    .010388    .000000    .077387    .228484    .000000
   19              .000000    .035707    .109494    .015466    .029493    .010388    .000000    .077387    .228484    .000000
   20              .000000    .006758    .033831    .000000    .121536    .291073    .000000    .112033    .000000    .000000

                     31         32         33         34         35         36         37         38         39         40

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1              .226427    .022249    .024561    .315274    .229564    .213293    .000112    .001069    .003723    .007666
    2              .082130    .079161    .168037    .325140    .218740    .069282    .002034    .000240    .013620    .496960
    3              .082130    .079161    .168037    .325140    .218740    .069282    .002034    .000240    .013620    .496960
    4              .065822    .066131    .177411    .333291    .234947    .062526    .000455    .004191    .003613    .493066
    5              .065822    .066131    .177411    .333291    .234947    .062526    .000455    .004191    .003613    .493066
    6              .278095    .034386    .272889    .334967    .249437    .029718    .000009    .007212    .000079    .007345
    7              .285228    .269081    .093051    .001191    .002501    .122914    .015278    .119692    .403678    .000000
    8              .140670    .338768    .208540    .006960    .002649    .482439    .626623    .736207    .143836    .000889
    9              .140670    .338768    .208540    .006960    .002649    .482439    .626623    .736207    .143836    .000889
   10              .104172    .234604    .019822    .005648    .009894    .079688    .360991    .073504    .205040    .001569
   11              .104172    .234604    .019822    .005648    .009894    .079688    .360991    .073504    .205040    .001569
   12              .015785    .189203    .063045    .000660    .014301    .096802    .004395    .135840    .854416    .000020
   13              .029584    .020475    .040088    .000000    .143279    .011283    .000000    .000000    .001156    .000000
   14              .029584    .020475    .040088    .000000    .143279    .011283    .000000    .000000    .001156    .000000
   15              .021791    .003401    .029655    .000000    .142590    .014395    .000000    .000000    .001787    .000000
   16              .021791    .003401    .029655    .000000    .142590    .014395    .000000    .000000    .001787    .000000
   17              .151427    .000000    .208882    .000000    .000000    .029103    .000000    .000000    .000000    .000000
   18              .076537    .000000    .009580    .002915    .000000   -.000106    .000000    .053951    .000000    .000000
   19              .076537    .000000    .009580    .002915    .000000   -.000106    .000000    .053951    .000000    .000000
   20              .001630    .000000    .031305    .000000    .000000    .069156    .000000    .000000    .000000    .000000

                     41

                  2.000000

    1              .624027
    2              .173256
    3              .173256
    4              .165929
    5              .165929
    6              .649699
    7              .010047
    8              .013576
    9              .013576
   10              .004572
   11              .004572
   12              .001482
   13              .000000
   14              .000000
   15              .000000
   16              .000000
   17              .000000
   18              .000040
   19              .000040
   20              .000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C    1 S     1.99676     1.97787
              2  C      S      .67501      .35043
              3  C      X      .54234      .49382
              4  C      Y      .76213      .67178
              5  C      Z      .71281      .63878
              6  C      S      .41288      .26456
              7  C      X      .43157      .45947
              8  C      Y      .15887      .32564
              9  C      Z      .20113      .30988
             10  C     XX     -.01817      .09852
             11  C     YY      .02346      .18264
             12  C     ZZ      .02458      .17746
             13  C     XY      .00778      .01528
             14  C     XZ      .00406      .00775
             15  C     YZ      .01580      .02797
             16  C    2 S     1.99664     1.97967
             17  C      S      .67210      .35303
             18  C      X      .52462      .48449
             19  C      Y      .73359      .65098
             20  C      Z      .74909      .66550
             21  C      S      .46852      .29219
             22  C      X      .46932      .50085
             23  C      Y      .30342      .38109
             24  C      Z      .21913      .33866
             25  C     XX     -.01852      .10043
             26  C     YY      .02797      .17745
             27  C     ZZ      .02282      .17965
             28  C     XY      .00419      .00685
             29  C     XZ      .00634      .01227
             30  C     YZ      .01732      .03389
             31  C    3 S     1.99664     1.97967
             32  C      S      .67210      .35303
             33  C      X      .52462      .48449
             34  C      Y      .73359      .65098
             35  C      Z      .74909      .66550
             36  C      S      .46852      .29219
             37  C      X      .46932      .50085
             38  C      Y      .30342      .38109
             39  C      Z      .21913      .33866
             40  C     XX     -.01852      .10043
             41  C     YY      .02797      .17745
             42  C     ZZ      .02282      .17965
             43  C     XY      .00419      .00685
             44  C     XZ      .00634      .01227
             45  C     YZ      .01732      .03389
             46  C    4 S     1.99664     1.97986
             47  C      S      .67133      .35226
             48  C      X      .51849      .47734
             49  C      Y      .73944      .65551
             50  C      Z      .74777      .66441
             51  C      S      .48377      .29477
             52  C      X      .46894      .50092
             53  C      Y      .30158      .38403
             54  C      Z      .21207      .34240
             55  C     XX     -.01864      .10003
             56  C     YY      .02861      .17781
             57  C     ZZ      .02215      .17895
             58  C     XY      .00404      .00670
             59  C     XZ      .00635      .01238
             60  C     YZ      .01701      .03303
             61  C    5 S     1.99664     1.97986
             62  C      S      .67133      .35226
             63  C      X      .51849      .47734
             64  C      Y      .73944      .65551
             65  C      Z      .74777      .66441
             66  C      S      .48377      .29477
             67  C      X      .46894      .50092
             68  C      Y      .30158      .38403
             69  C      Z      .21207      .34240
             70  C     XX     -.01864      .10003
             71  C     YY      .02861      .17781
             72  C     ZZ      .02215      .17895
             73  C     XY      .00404      .00670
             74  C     XZ      .00635      .01238
             75  C     YZ      .01701      .03303
             76  C    6 S     1.99663     1.97986
             77  C      S      .67086      .35171
             78  C      X      .51980      .47873
             79  C      Y      .75311      .66660
             80  C      Z      .73346      .65217
             81  C      S      .48163      .29510
             82  C      X      .46961      .50249
             83  C      Y      .16781      .32301
             84  C      Z      .34636      .40463
             85  C     XX     -.01861      .10000
             86  C     YY      .02055      .18158
             87  C     ZZ      .03328      .18180
             88  C     XY      .00735      .01482
             89  C     XZ      .00294      .00397
             90  C     YZ      .01391      .02378
             91  C    7 S     1.99676     1.97503
             92  C      S      .69410      .35358
             93  C      X      .71746      .63007
             94  C      Y      .47431      .42630
             95  C      Z      .74027      .66021
             96  C      S      .30690      .24981
             97  C      X      .02406      .29736
             98  C      Y      .35894      .38521
             99  C      Z      .18144      .29138
            100  C     XX      .03697      .20337
            101  C     YY     -.02213      .09461
            102  C     ZZ      .02995      .19229
            103  C     XY      .01528      .02920
            104  C     XZ      .03115      .06110
            105  C     YZ      .00684      .01303
            106  N    8 S     1.99614     1.97799
            107  N      S      .78655      .52660
            108  N      X      .92313      .86520
            109  N      Y      .63963      .59466
            110  N      Z      .82501      .75855
            111  N      S      .92417      .38246
            112  N      X      .50463      .54275
            113  N      Y      .54354      .56012
            114  N      Z      .34583      .41949
            115  N     XX      .00546      .18152
            116  N     YY     -.01086      .15268
            117  N     ZZ      .01593      .19870
            118  N     XY      .00731      .00952
            119  N     XZ      .00899      .02182
            120  N     YZ      .00643      .01193
            121  N    9 S     1.99614     1.97799
            122  N      S      .78655      .52660
            123  N      X      .92313      .86520
            124  N      Y      .63963      .59466
            125  N      Z      .82501      .75855
            126  N      S      .92417      .38246
            127  N      X      .50463      .54275
            128  N      Y      .54354      .56012
            129  N      Z      .34583      .41949
            130  N     XX      .00546      .18152
            131  N     YY     -.01086      .15268
            132  N     ZZ      .01593      .19870
            133  N     XY      .00731      .00952
            134  N     XZ      .00899      .02182
            135  N     YZ      .00643      .01193
            136  C   10 S     1.99663     1.97845
            137  C      S      .68948      .35769
            138  C      X      .76803      .67456
            139  C      Y      .45896      .41533
            140  C      Z      .73244      .65317
            141  C      S      .41863      .28846
            142  C      X      .26023      .37478
            143  C      Y      .37070      .42159
            144  C      Z      .12105      .30359
            145  C     XX      .02972      .17936
            146  C     YY     -.02106      .09828
            147  C     ZZ      .02834      .19238
            148  C     XY      .00473      .00770
            149  C     XZ      .02766      .05655
            150  C     YZ      .01129      .02142
            151  C   11 S     1.99663     1.97845
            152  C      S      .68948      .35769
            153  C      X      .76803      .67456
            154  C      Y      .45896      .41533
            155  C      Z      .73244      .65317
            156  C      S      .41863      .28846
            157  C      X      .26023      .37478
            158  C      Y      .37070      .42159
            159  C      Z      .12105      .30359
            160  C     XX      .02972      .17936
            161  C     YY     -.02106      .09828
            162  C     ZZ      .02834      .19238
            163  C     XY      .00473      .00770
            164  C     XZ      .02766      .05655
            165  C     YZ      .01129      .02142
            166  C   12 S     1.99658     1.97971
            167  C      S      .66224      .35198
            168  C      X      .74842      .66701
            169  C      Y      .55911      .51893
            170  C      Z      .73847      .65699
            171  C      S      .51169      .29974
            172  C      X      .14482      .32251
            173  C      Y      .51500      .53249
            174  C      Z      .37662      .40373
            175  C     XX      .01839      .17673
            176  C     YY     -.01788      .10189
            177  C     ZZ      .03447      .18565
            178  C     XY      .00441      .00912
            179  C     XZ      .01485      .02597
            180  C     YZ      .00352      .00444
            181  H   13 S      .52882      .49111
            182  H      S      .26187      .34081
            183  H   14 S      .52882      .49111
            184  H      S      .26187      .34081
            185  H   15 S      .52957      .49199
            186  H      S      .26855      .34220
            187  H   16 S      .52957      .49199
            188  H      S      .26855      .34220
            189  H   17 S      .52959      .49428
            190  H      S      .26952      .34304
            191  H   18 S      .53359      .49641
            192  H      S      .24803      .33186
            193  H   19 S      .53359      .49641
            194  H      S      .24803      .33186
            195  H   20 S      .52402      .48611
            196  H      S      .25373      .33696

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

             1           2           3           4           5           6           7           8           9          10

    1    4.8373872
    2     .5612996   4.8802377
    3     .5612996   -.0321261   4.8802377
    4    -.0415546    .5469683   -.0396979   4.8902651
    5    -.0415546   -.0396979    .5469683   -.0410928   4.8902651
    6    -.0297718   -.0463519   -.0463519    .5558244    .5558244   4.8825851
    7     .3735430   -.0346909   -.0346909    .0034877    .0034877    .0000636   4.4781658
    8    -.1067995    .0013249    .0013249    .0000412    .0000412    .0000063    .4822237   6.8710335
    9    -.1067995    .0013249    .0013249    .0000412    .0000412    .0000063    .4822237   -.0900008   6.8710335
   10     .0045706    .0000103    .0000103    .0000024    .0000024   -.0000001   -.0706021    .4755257   -.0224709   4.6615211
   11     .0045706    .0000103    .0000103    .0000024    .0000024   -.0000001   -.0706021   -.0224709    .4755257   -.0535460
   12    -.0005186   -.0000133   -.0000133   -.0000003   -.0000003    .0000000   -.0262458   -.0501982   -.0501982    .5162816
   13    -.0347369    .3821693    .0026348   -.0288839    .0001501    .0025482   -.0010940    .0005048    .0005048   -.0000104
   14    -.0347369    .0026348    .3821693    .0001501   -.0288839    .0025482   -.0010940    .0005048    .0005048   -.0000104
   15     .0022746   -.0295133    .0003807    .3823416    .0024433   -.0307330   -.0001264    .0000004    .0000004    .0000000
   16     .0022746    .0003807   -.0295133    .0024433    .3823416   -.0307330   -.0001264    .0000004    .0000004    .0000000
   17     .0002756    .0025920    .0025920   -.0307943   -.0307943    .3832255    .0000060    .0000000    .0000000    .0000000
   18    -.0000313    .0000004    .0000004    .0000000    .0000000    .0000000    .0040639   -.0433014   -.0006117    .4067082
   19    -.0000313    .0000004    .0000004    .0000000    .0000000    .0000000    .0040639   -.0006117   -.0433014    .0026986
   20     .0000245   -.0000004   -.0000004    .0000000    .0000000    .0000000    .0002508    .0027357    .0027357   -.0238753

            11          12          13          14          15          16          17          18          19          20

   11    4.6615211
   12     .5162816   5.1367241
   13    -.0000104   -.0000160    .4688675
   14    -.0000104   -.0000160   -.0001201    .4688675
   15     .0000000    .0000000   -.0017125    .0000121    .4745240
   16     .0000000    .0000000    .0000121   -.0017125   -.0001203    .4745240
   17     .0000000    .0000000   -.0001149   -.0001149   -.0016575   -.0016575    .4755468
   18     .0026986   -.0524477    .0000013    .0000013    .0000000    .0000000    .0000000    .4647194
   19     .4067082   -.0524477    .0000013    .0000013    .0000000    .0000000    .0000000   -.0000918    .4647194
   20    -.0238753    .3735316   -.0000001   -.0000001    .0000000    .0000000    .0000000   -.0000938   -.0000938    .4464138

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             5.950985     .049015         6.001852    -.001852
    2 C             6.196560    -.196560         6.157003    -.157003
    3 C             6.196560    -.196560         6.157003    -.157003
    4 C             6.199544    -.199544         6.160386    -.160386
    5 C             6.199544    -.199544         6.160386    -.160386
    6 C             6.198690    -.198690         6.160247    -.160247
    7 C             5.592307     .407693         5.862563     .137437
    8 N             7.521885    -.521885         7.203976    -.203976
    9 N             7.521885    -.521885         7.203976    -.203976
   10 C             5.896816     .103184         6.023295    -.023295
   11 C             5.896816     .103184         6.023295    -.023295
   12 C             6.310703    -.310703         6.236883    -.236883
   13 H              .790695     .209305          .831916     .168084
   14 H              .790695     .209305          .831916     .168084
   15 H              .798114     .201886          .834195     .165805
   16 H              .798114     .201886          .834195     .165805
   17 H              .799104     .200896          .837318     .162682
   18 H              .781616     .218384          .828264     .171736
   19 H              .781616     .218384          .828264     .171736
   20 H              .777753     .222247          .823070     .176930

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD= .050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  1.387  1.451        1   3  1.387  1.451        1   6  2.780   .089
    1   7  1.497   .979        2   4  1.385  1.447        2   5  2.768   .093
    2  13  1.075   .935        3   4  2.768   .093        3   5  1.385  1.447
    3  14  1.075   .935        4   6  1.385  1.454        4  15  1.075   .941
    5   6  1.385  1.454        5  16  1.075   .941        6  17  1.075   .941
    7   8  1.323  1.397        7   9  1.323  1.397        7  12  2.661   .091
    8  10  1.320  1.394        8  11  2.691   .078        9  10  2.691   .078
    9  11  1.320  1.394       10  12  1.381  1.406       10  18  1.076   .942
   11  12  1.381  1.406       11  19  1.076   .942       12  20  1.073   .929

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.856       3.856        .000
    2 C                 3.923       3.923        .000
    3 C                 3.923       3.923        .000
    4 C                 3.907       3.907        .000
    5 C                 3.907       3.907        .000
    6 C                 3.908       3.908        .000
    7 C                 3.875       3.875        .000
    8 N                 2.816       2.816        .000
    9 N                 2.816       2.816        .000
   10 C                 3.809       3.809        .000
   11 C                 3.809       3.809        .000
   12 C                 3.810       3.810        .000
   13 H                  .924        .924        .000
   14 H                  .924        .924        .000
   15 H                  .926        .926        .000
   16 H                  .926        .926        .000
   17 H                  .927        .927        .000
   18 H                  .916        .916        .000
   19 H                  .916        .916        .000
   20 H                  .923        .923        .000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                  .000000     .000000     .012170         .00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
      .000000     .000000   -2.030828    2.030828
 ...... END OF PROPERTY EVALUATION ......

        STEP CPU TIME =    6.71  TOTAL CPU TIME =  4326.17   (  72.1 MIN) IS 96.96 PERCENT OF REAL TIME OF   4462.00
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=     -492.2405975561
  0.000000000E+00 0.000000000E+00 1.872823407E-05 0.000000000E+00-2.683870305E-05
 -3.496634031E-05 0.000000000E+00 2.683870305E-05-3.496634031E-05 0.000000000E+00
  4.692748027E-06-2.437753397E-05 0.000000000E+00-4.692748027E-06-2.437753397E-05
  0.000000000E+00 0.000000000E+00 7.416865623E-05 0.000000000E+00 0.000000000E+00
  2.525161209E-07-2.186889201E-05 0.000000000E+00-2.217837260E-05 2.186889201E-05
  0.000000000E+00-2.217837260E-05 2.080165945E-06 0.000000000E+00 4.108919411E-06
 -2.080165945E-06 0.000000000E+00 4.108919411E-06 0.000000000E+00 0.000000000E+00
  4.190834756E-05 0.000000000E+00 3.095798328E-05 1.040195825E-05 0.000000000E+00
 -3.095798328E-05 1.040195825E-05 0.000000000E+00 1.918287297E-05-2.299099949E-05
  0.000000000E+00-1.918287297E-05-2.299099949E-05 0.000000000E+00 0.000000000E+00
  4.454580763E-05 2.057388967E-05 0.000000000E+00 3.863940787E-06-2.057388967E-05
  0.000000000E+00 3.863940787E-06 0.000000000E+00 0.000000000E+00-7.326690319E-06
 -1.792664599E-14-1.046021616E-13-2.030828131E+00
 ......END OF GEOMETRY SEARCH......

        STEP CPU TIME =     .11  TOTAL CPU TIME =  4326.28   (  72.1 MIN) IS 96.96 PERCENT OF REAL TIME OF   4462.00
 733979  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 13:15:24 CST 28-FEB-1995
----- accounting info -----
Tue Feb 28 14:15:29 EST 1995
-rw-r-----   1 dzung    xumy        1684 Feb 28 13:00 /afs/theory/common/tmp/dzung/sc.F05
-rw-rw-rw-   1 dzung    xumy     2561592 Feb 28 14:15 /afs/theory/common/tmp/dzung/sc.F10
-rw-rw-rw-   1 dzung    xumy     3980189 Feb 28 14:15 /afs/theory/common/tmp/dzung/sc.dat
1.7u 9.3s 1:15:12 0% 34+48k 0+0io 487pf+0w
viewmol 2.4.1-24+b1 / usr / share / viewmol / examples / gamess / c10h8n2.out
