1         ******************************************************
          *            GAMESS VERSION =  6 JUN 1999            *
          *             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)        *
          *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
          * PC GAMESS version 7.0 (Dragon), build number 3941  *
          *   Compiled on    Sunday,    09-07-2006, 18:47:27   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 2006 by  Alex A. Granovsky,   *
          *        Laboratory of Chemical Cybernetics,         *
          *      Moscow State University, Moscow, Russia.      *
          *   Some parts of this program include code due to   *
          * work of Jim Kress, Peter Burger, and Robert Ponec. *
          ******************************************************
          *                   PC GAMESS URLs:                  *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          * http://quantum-2.chem.msu.ru/gran/gamess/index.html*
          *          E-mail: gran((at))classic.chem.msu.su     *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


 Intel Core2/ Win32  PC GAMESS version running under Windows NT
 Running on Intel CPU:  Brand ID  0, Family  6, Model 15, Stepping  5
 CPU Brand String    :  Intel(R) Core(TM)2 CPU          6700  @ 2.66GHz 
 CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, SSE4, EM64T                 
 Data cache size     :  L1 32 KB, L2 4096 KB, L3    0 KB
 CPU frequency is    :  2667.000 MHz
 # of cores/package  :  2
 Operating System successfully passed SSE support test.


 EXECUTION OF GAMESS BEGUN 11:29:03 LT  20-JUL-2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL RUNTYP=GRADIENT INTTYP=HONDO ICUT=10 CITYP=CIS D5=.T. NPRINT=-5 $END   
 INPUT CARD> $SYSTEM TIMLIM=6000 MEMORY=100000000 $END                                      
 INPUT CARD> $GUESS KDIAG=0 $END                                                            
 INPUT CARD> $SCF DIRSCF=.T. $END                                                           
 INPUT CARD> $CIS NSTATE=1 CHFSLV=DIIS ISTSYM=3 $END                                        
 INPUT CARD> $DATA                                                                          
 INPUT CARD>Porphyrin CC-PVTZ, AUG-CC on N                                                  
 INPUT CARD>DNH      2                                                                      
 INPUT CARD>                                                                                
 INPUT CARD>C           6.0      0.6694595766     -4.2394653674      0.0000000000           
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      8236.0000000000  0.00053100                                         
 INPUT CARD>     2      1235.0000000000  0.00410800                                         
 INPUT CARD>     3       280.8000000000  0.02108700                                         
 INPUT CARD>     4        79.2700000000  0.08185300                                         
 INPUT CARD>     5        25.5900000000  0.23481700                                         
 INPUT CARD>     6         8.9970000000  0.43440100                                         
 INPUT CARD>     7         3.3190000000  0.34612900                                         
 INPUT CARD>     8         0.3643000000 -0.00898300                                         
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      8236.0000000000 -0.00011300                                         
 INPUT CARD>     2      1235.0000000000 -0.00087800                                         
 INPUT CARD>     3       280.8000000000 -0.00454000                                         
 INPUT CARD>     4        79.2700000000 -0.01813300                                         
 INPUT CARD>     5        25.5900000000 -0.05576000                                         
 INPUT CARD>     6         8.9970000000 -0.12689500                                         
 INPUT CARD>     7         3.3190000000 -0.17035200                                         
 INPUT CARD>     8         0.3643000000  0.59868400                                         
 INPUT CARD>   S      1                                                                     
 INPUT CARD>     1         0.9059000000  1.00000000                                         
 INPUT CARD>   S      1                                                                     
 INPUT CARD>     1         0.1285000000  1.00000000                                         
 INPUT CARD>   P      3                                                                     
 INPUT CARD>     1        18.7100000000  0.01403100                                         
 INPUT CARD>     2         4.1330000000  0.08686600                                         
 INPUT CARD>     3         1.2000000000  0.29021600                                         
 INPUT CARD>   P      1                                                                     
 INPUT CARD>     1         0.3827000000  1.00000000                                         
 INPUT CARD>   P      1                                                                     
 INPUT CARD>     1         0.1209000000  1.00000000                                         
 INPUT CARD>   D      1                                                                     
 INPUT CARD>     1         1.0970000000  1.00000000                                         
 INPUT CARD>   D      1                                                                     
 INPUT CARD>     1         0.3180000000  1.00000000                                         
 INPUT CARD>   F      1                                                                     
 INPUT CARD>     1         0.7610000000  1.00000000                                         
 INPUT CARD>                                                                                
 INPUT CARD>C           6.0      1.0728023002     -2.8385705652      0.0000000000           
 INPUT CARD>   S      8                                                                     
  100000000 WORDS OF MEMORY AVAILABLE

 Using Conroe specific dynamic link library code.



     RUN TITLE
     ---------
 Porphyrin CC-PVTZ, AUG-CC on N                                                  

 THE POINT GROUP OF THE MOLECULE IS DNH     
 THE ORDER OF THE PRINCIPAL AXIS IS     2
 *** WARNING! ATOM   1 SHELL    1 TYPE S HAS NORMALIZATION   1.02152578
 *** WARNING! ATOM   1 SHELL    2 TYPE S HAS NORMALIZATION   1.73798437
 *** WARNING! ATOM   1 SHELL    5 TYPE P HAS NORMALIZATION   2.80994848
 *** WARNING! ATOM   5 SHELL   41 TYPE S HAS NORMALIZATION   1.02152578
 *** WARNING! ATOM   5 SHELL   42 TYPE S HAS NORMALIZATION   1.73798437
 *** WARNING! ATOM   5 SHELL   45 TYPE P HAS NORMALIZATION   2.80994848
 *** WARNING! ATOM   9 SHELL   81 TYPE S HAS NORMALIZATION   4.20152657
 *** WARNING! ATOM  13 SHELL  105 TYPE S HAS NORMALIZATION   1.02152578
 *** WARNING! ATOM  13 SHELL  106 TYPE S HAS NORMALIZATION   1.73798437
 *** WARNING! ATOM  13 SHELL  109 TYPE P HAS NORMALIZATION   2.80994848
 *** WARNING! ATOM  17 SHELL  145 TYPE S HAS NORMALIZATION   1.02290806
 *** WARNING! ATOM  17 SHELL  146 TYPE S HAS NORMALIZATION   1.72849552
 *** WARNING! ATOM  17 SHELL  149 TYPE P HAS NORMALIZATION   2.71351140
 *** WARNING! ATOM  19 SHELL  173 TYPE S HAS NORMALIZATION   4.20152657
 *** WARNING! ATOM  23 SHELL  197 TYPE S HAS NORMALIZATION   1.02152578
 *** WARNING! ATOM  23 SHELL  198 TYPE S HAS NORMALIZATION   1.73798437
 *** WARNING! ATOM  23 SHELL  201 TYPE P HAS NORMALIZATION   2.80994848
 *** WARNING! ATOM  27 SHELL  237 TYPE S HAS NORMALIZATION   1.02152578
 *** WARNING! ATOM  27 SHELL  238 TYPE S HAS NORMALIZATION   1.73798437
 *** WARNING! ATOM  27 SHELL  241 TYPE P HAS NORMALIZATION   2.80994848
 *** WARNING! ATOM  31 SHELL  277 TYPE S HAS NORMALIZATION   4.20152657
 *** WARNING! ATOM  35 SHELL  301 TYPE S HAS NORMALIZATION   1.02290806
 *** WARNING! ATOM  35 SHELL  302 TYPE S HAS NORMALIZATION   1.72849552
 *** WARNING! ATOM  35 SHELL  305 TYPE P HAS NORMALIZATION   2.71351140
 *** WARNING! ATOM  37 SHELL  329 TYPE S HAS NORMALIZATION   4.20152657

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0    -1.2650951596        8.0114278788        0.0000000000
 C           6.0     1.2650951596        8.0114278788        0.0000000000
 C           6.0    -1.2650951596       -8.0114278788        0.0000000000
 C           6.0     1.2650951596       -8.0114278788        0.0000000000
 C           6.0    -2.0273023864        5.3641205650        0.0000000000
 C           6.0     2.0273023864        5.3641205650        0.0000000000
 C           6.0    -2.0273023864       -5.3641205650        0.0000000000
 C           6.0     2.0273023864       -5.3641205650        0.0000000000
 H           1.0    -2.5276373155        9.5963909684        0.0000000000
 H           1.0     2.5276373155        9.5963909684        0.0000000000
 H           1.0    -2.5276373155       -9.5963909684        0.0000000000
 H           1.0     2.5276373155       -9.5963909684        0.0000000000
 C           6.0    -4.5362409942        4.5810273429        0.0000000000
 C           6.0     4.5362409942        4.5810273429        0.0000000000
 C           6.0    -4.5362409942       -4.5810273429        0.0000000000
 C           6.0     4.5362409942       -4.5810273429        0.0000000000
 N           7.0     0.0000000000        3.8445608777        0.0000000000
 N           7.0     0.0000000000       -3.8445608777        0.0000000000
 H           1.0     5.9618818211        6.0273033011        0.0000000000
 H           1.0    -5.9618818211        6.0273033011        0.0000000000
 H           1.0     5.9618818211       -6.0273033011        0.0000000000
 H           1.0    -5.9618818211       -6.0273033011        0.0000000000
 C           6.0     7.9733145649        1.2812875874        0.0000000000
 C           6.0    -7.9733145649        1.2812875874        0.0000000000
 C           6.0     7.9733145649       -1.2812875874        0.0000000000
 C           6.0    -7.9733145649       -1.2812875874        0.0000000000
 C           6.0     5.4033911658        2.1148375729        0.0000000000
 C           6.0    -5.4033911658        2.1148375729        0.0000000000
 C           6.0     5.4033911658       -2.1148375729        0.0000000000
 C           6.0    -5.4033911658       -2.1148375729        0.0000000000
 H           1.0     9.5777062736        2.5161519916        0.0000000000
 H           1.0    -9.5777062736        2.5161519916        0.0000000000
 H           1.0     9.5777062736       -2.5161519916        0.0000000000
 H           1.0    -9.5777062736       -2.5161519916        0.0000000000
 N           7.0     3.9550859934        0.0000000000        0.0000000000
 N           7.0    -3.9550859934        0.0000000000        0.0000000000
 H           1.0    -2.0717932770        0.0000000000        0.0000000000
 H           1.0     2.0717932770        0.0000000000        0.0000000000

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

                    C              C              C              C         

  1  C               0.0000000      1.3389192 *    8.4789307      8.5839950    
  2  C               1.3389192 *    0.0000000      8.5839950      8.4789307    
  3  C               8.4789307      8.5839950      0.0000000      1.3389192 *  
  4  C               8.5839950      8.4789307      1.3389192 *    0.0000000    
  5  C               1.4578037 *    2.2356168 *    7.0895189      7.2893120    
  6  C               2.2356168 *    1.4578037 *    7.2893120      7.0895189    
  7  C               7.0895189      7.2893120      1.4578037 *    2.2356168 *  
  8  C               7.2893120      7.0895189      2.2356168 *    1.4578037 *  
  9  H               1.0723018 *    2.1752293 *    9.3415793      9.5313638    
 10  H               2.1752293 *    1.0723018 *    9.5313638      9.3415793    
 11  H               9.3415793      9.5313638      1.0723018 *    2.1752293 *  
 12  H               9.5313638      9.3415793      2.1752293 *    1.0723018 *  
 13  C               2.5083249 *    3.5664799      6.8848039      7.3367984    
 14  C               3.5664799      2.5083249 *    7.3367984      6.8848039    
 15  C               6.8848039      7.3367984      2.5083249 *    3.5664799    
 16  C               7.3367984      6.8848039      3.5664799      2.5083249 *  
 17  N               2.3043981 *    2.3043981 *    6.3095358      6.3095358    
 18  N               6.3095358      6.3095358      2.3043981 *    2.3043981 *  
 19  H               3.9658630      2.6981064 *    8.3555591      7.8337141    
 20  H               2.6981064 *    3.9658630      7.8337141      8.3555591    
 21  H               8.3555591      7.8337141      3.9658630      2.6981064 *  
 22  H               7.8337141      8.3555591      2.6981064 *    3.9658630    
 23  C               6.0484520      5.0284369      6.9340955      6.0649062    
 24  C               5.0284369      6.0484520      6.0649062      6.9340955    
 25  C               6.9340955      6.0649062      6.0484520      5.0284369    
 26  C               6.0649062      6.9340955      5.0284369      6.0484520    
 27  C               4.7105243      3.8121068      6.4161506      5.7887915    
 28  C               3.8121068      4.7105243      5.7887915      6.4161506    
 29  C               6.4161506      5.7887915      4.7105243      3.8121068    
 30  C               5.7887915      6.4161506      3.8121068      4.7105243    
 31  H               6.4325930      5.2731540      7.9973422      7.0982662    
 32  H               5.2731540      6.4325930      7.0982662      7.9973422    
 33  H               7.9973422      7.0982662      6.4325930      5.2731540    
 34  H               7.0982662      7.9973422      5.2731540      6.4325930    
 35  N               5.0600323      4.4720652      5.0600323      4.4720652    
 36  N               4.4720652      5.0600323      4.4720652      5.0600323    
 37  H               4.2609035      4.5925086      4.2609035      4.5925086    
 38  H               4.5925086      4.2609035      4.5925086      4.2609035    

                    C              C              C              C         

  1  C               1.4578037 *    2.2356168 *    7.0895189      7.2893120    
  2  C               2.2356168 *    1.4578037 *    7.2893120      7.0895189    
  3  C               7.0895189      7.2893120      1.4578037 *    2.2356168 *  
  4  C               7.2893120      7.0895189      2.2356168 *    1.4578037 *  
  5  C               0.0000000      2.1456046 *    5.6771411      6.0690650    
  6  C               2.1456046 *    0.0000000      6.0690650      5.6771411    
  7  C               5.6771411      6.0690650      0.0000000      2.1456046 *  
  8  C               6.0690650      5.6771411      2.1456046 *    0.0000000    
  9  H               2.2552171 *    3.2902567      7.9211885      8.2755672    
 10  H               3.2902567      2.2552171 *    8.2755672      7.9211885    
 11  H               7.9211885      8.2755672      2.2552171 *    3.2902567    
 12  H               8.2755672      7.9211885      3.2902567      2.2552171 *  
 13  C               1.3908413 *    3.4979111      5.4276341      6.3055654    
 14  C               3.4979111      1.3908413 *    6.3055654      5.4276341    
 15  C               5.4276341      6.3055654      1.3908413 *    3.4979111    
 16  C               6.3055654      5.4276341      3.4979111      1.3908413 *  
 17  N               1.3407117 *    1.3407117 *    4.9897169      4.9897169    
 18  N               4.9897169      4.9897169      1.3407117 *    1.3407117 *  
 19  H               4.2422353      2.1114588 *    7.3628240      6.3775289    
 20  H               2.1114588 *    4.2422353      6.3775289      7.3628240    
 21  H               7.3628240      6.3775289      4.2422353      2.1114588 *  
 22  H               6.3775289      7.3628240      2.1114588 *    4.2422353    
 23  C               5.7161398      3.8168534      6.3539577      4.7187810    
 24  C               3.8168534      5.7161398      4.7187810      6.3539577    
 25  C               6.3539577      4.7187810      5.7161398      3.8168534    
 26  C               4.7187810      6.3539577      3.8168534      5.7161398    
 27  C               4.2916584      2.4795676 *    5.5789946      4.3422465    
 28  C               2.4795676 *    4.2916584      4.3422465      5.5789946    
 29  C               5.5789946      4.3422465      4.2916584      2.4795676 *  
 30  C               4.3422465      5.5789946      2.4795676 *    4.2916584    
 31  H               6.3233283      4.2702841      7.4231124      5.7752441    
 32  H               4.2702841      6.3233283      5.7752441      7.4231124    
 33  H               7.4231124      5.7752441      6.3233283      4.2702841    
 34  H               5.7752441      7.4231124      4.2702841      6.3233283    
 35  N               4.2519897      3.0163168      4.2519897      3.0163168    
 36  N               3.0163168      4.2519897      3.0163168      4.2519897    
 37  H               2.8386682 *    3.5724903      2.8386682 *    3.5724903    
 38  H               3.5724903      2.8386682 *    3.5724903      2.8386682 *  

                    H              H              H              H         

  1  C               1.0723018 *    2.1752293 *    9.3415793      9.5313638    
  2  C               2.1752293 *    1.0723018 *    9.5313638      9.3415793    
  3  C               9.3415793      9.5313638      1.0723018 *    2.1752293 *  
  4  C               9.5313638      9.3415793      2.1752293 *    1.0723018 *  
  5  C               2.2552171 *    3.2902567      7.9211885      8.2755672    
  6  C               3.2902567      2.2552171 *    8.2755672      7.9211885    
  7  C               7.9211885      8.2755672      2.2552171 *    3.2902567    
  8  C               8.2755672      7.9211885      3.2902567      2.2552171 *  
  9  H               0.0000000      2.6751363 *   10.1563836     10.5027844    
 10  H               2.6751363 *    0.0000000     10.5027844     10.1563836    
 11  H              10.1563836     10.5027844      0.0000000      2.6751363 *  
 12  H              10.5027844     10.1563836      2.6751363 *    0.0000000    
 13  C               2.8589464 *    4.5844054      7.5772875      8.3820334    
 14  C               4.5844054      2.8589464 *    8.3820334      7.5772875    
 15  C               7.5772875      8.3820334      2.8589464 *    4.5844054    
 16  C               8.3820334      7.5772875      4.5844054      2.8589464 *  
 17  N               3.3246695      3.3246695      7.2373214      7.2373214    
 18  N               7.2373214      7.2373214      3.3246695      3.3246695    
 19  H               4.8733266      2.6210263 *    9.4094167      8.4650806    
 20  H               2.6210263 *    4.8733266      8.4650806      9.4094167    
 21  H               9.4094167      8.4650806      4.8733266      2.6210263 *  
 22  H               8.4650806      9.4094167      2.6210263 *    4.8733266    
 23  C               7.0880312      5.2598287      8.0008009      6.4372687    
 24  C               5.2598287      7.0880312      6.4372687      8.0008009    
 25  C               8.0008009      6.4372687      7.0880312      5.2598287    
 26  C               6.4372687      8.0008009      5.2598287      7.0880312    
 27  C               5.7696061      4.2414671      7.4847083      6.3814220    
 28  C               4.2414671      5.7696061      6.3814220      7.4847083    
 29  C               7.4847083      6.3814220      5.7696061      4.2414671    
 30  C               6.3814220      7.4847083      4.2414671      5.7696061    
 31  H               7.4211167      5.2873588      9.0619660      7.4163615    
 32  H               5.2873588      7.4211167      7.4163615      9.0619660    
 33  H               9.0619660      7.4163615      7.4211167      5.2873588    
 34  H               7.4163615      9.0619660      5.2873588      7.4211167    
 35  N               6.1283300      5.1340647      6.1283300      5.1340647    
 36  N               5.1340647      6.1283300      5.1340647      6.1283300    
 37  H               5.0839178      5.6313381      5.0839178      5.6313381    
 38  H               5.6313381      5.0839178      5.6313381      5.0839178    

                    C              C              C              C         

  1  C               2.5083249 *    3.5664799      6.8848039      7.3367984    
  2  C               3.5664799      2.5083249 *    7.3367984      6.8848039    
  3  C               6.8848039      7.3367984      2.5083249 *    3.5664799    
  4  C               7.3367984      6.8848039      3.5664799      2.5083249 *  
  5  C               1.3908413 *    3.4979111      5.4276341      6.3055654    
  6  C               3.4979111      1.3908413 *    6.3055654      5.4276341    
  7  C               5.4276341      6.3055654      1.3908413 *    3.4979111    
  8  C               6.3055654      5.4276341      3.4979111      1.3908413 *  
  9  H               2.8589464 *    4.5844054      7.5772875      8.3820334    
 10  H               4.5844054      2.8589464 *    8.3820334      7.5772875    
 11  H               7.5772875      8.3820334      2.8589464 *    4.5844054    
 12  H               8.3820334      7.5772875      4.5844054      2.8589464 *  
 13  C               0.0000000      4.8009511      4.8483509      6.8231692    
 14  C               4.8009511      0.0000000      6.8231692      4.8483509    
 15  C               4.8483509      6.8231692      0.0000000      4.8009511    
 16  C               6.8231692      4.8483509      4.8009511      0.0000000    
 17  N               2.4319057 *    2.4319057 *    5.0637595      5.0637595    
 18  N               5.0637595      5.0637595      2.4319057 *    2.4319057 *  
 19  H               5.6078383      1.0746554 *    7.8978222      5.6641530    
 20  H               1.0746554 *    5.6078383      5.6641530      7.8978222    
 21  H               7.8978222      5.6641530      5.6078383      1.0746554 *  
 22  H               5.6641530      7.8978222      1.0746554 *    5.6078383    
 23  C               6.8461971      2.5213370 *    7.3106123      3.5960781    
 24  C               2.5213370 *    6.8461971      3.5960781      7.3106123    
 25  C               7.3106123      3.5960781      6.8461971      2.5213370 *  
 26  C               3.5960781      7.3106123      2.5213370 *    6.8461971    
 27  C               5.4193119      1.3833751 *    6.3419833      3.5728893    
 28  C               1.3833751 *    5.4193119      3.5728893      6.3419833    
 29  C               6.3419833      3.5728893      5.4193119      1.3833751 *  
 30  C               3.5728893      6.3419833      1.3833751 *    5.4193119    
 31  H               7.5482867      2.8829275 *    8.3598862      4.6067707    
 32  H               2.8829275 *    7.5482867      4.6067707      8.3598862    
 33  H               8.3598862      4.6067707      7.5482867      2.8829275 *  
 34  H               4.6067707      8.3598862      2.8829275 *    7.5482867    
 35  N               5.1056266      2.4436047 *    5.1056266      2.4436047 *  
 36  N               2.4436047 *    5.1056266      2.4436047 *    5.1056266    
 37  H               2.7527043 *    4.2549250      2.7527043 *    4.2549250    
 38  H               4.2549250      2.7527043 *    4.2549250      2.7527043 *  

                    N              N              H              H         

  1  C               2.3043981 *    6.3095358      3.9658630      2.6981064 *  
  2  C               2.3043981 *    6.3095358      2.6981064 *    3.9658630    
  3  C               6.3095358      2.3043981 *    8.3555591      7.8337141    
  4  C               6.3095358      2.3043981 *    7.8337141      8.3555591    
  5  C               1.3407117 *    4.9897169      4.2422353      2.1114588 *  
  6  C               1.3407117 *    4.9897169      2.1114588 *    4.2422353    
  7  C               4.9897169      1.3407117 *    7.3628240      6.3775289    
  8  C               4.9897169      1.3407117 *    6.3775289      7.3628240    
  9  H               3.3246695      7.2373214      4.8733266      2.6210263 *  
 10  H               3.3246695      7.2373214      2.6210263 *    4.8733266    
 11  H               7.2373214      3.3246695      9.4094167      8.4650806    
 12  H               7.2373214      3.3246695      8.4650806      9.4094167    
 13  C               2.4319057 *    5.0637595      5.6078383      1.0746554 *  
 14  C               2.4319057 *    5.0637595      1.0746554 *    5.6078383    
 15  C               5.0637595      2.4319057 *    7.8978222      5.6641530    
 16  C               5.0637595      2.4319057 *    5.6641530      7.8978222    
 17  N               0.0000000      4.0689083      3.3596879      3.3596879    
 18  N               4.0689083      0.0000000      6.1027178      6.1027178    
 19  H               3.3596879      6.1027178      0.0000000      6.3097844    
 20  H               3.3596879      6.1027178      6.3097844      0.0000000    
 21  H               6.1027178      3.3596879      6.3790236      8.9724758    
 22  H               6.1027178      3.3596879      8.9724758      6.3790236    
 23  C               4.4319697      5.0159770      2.7277292 *    7.7901355    
 24  C               4.4319697      5.0159770      7.7901355      2.7277292 *  
 25  C               5.0159770      4.4319697      4.0113368      8.3268558    
 26  C               5.0159770      4.4319697      8.3268558      4.0113368    
 27  C               3.0022860      4.2568705      2.0913752 *    6.3606317    
 28  C               3.0022860      4.2568705      6.3606317      2.0913752 *  
 29  C               4.2568705      3.0022860      4.3187598      7.3983425    
 30  C               4.2568705      3.0022860      7.3983425      4.3187598    
 31  H               5.1168219      6.0841837      2.6670938 *    8.4304925    
 32  H               5.1168219      6.0841837      8.4304925      2.6670938 *  
 33  H               6.0841837      5.1168219      4.9092368      9.3840514    
 34  H               6.0841837      5.1168219      9.3840514      4.9092368    
 35  N               2.9188025 *    2.9188025 *    3.3616551      6.1410703    
 36  N               2.9188025 *    2.9188025 *    6.1410703      3.3616551    
 37  H               2.3110556 *    2.3110556 *    5.3146976      3.7961294    
 38  H               2.3110556 *    2.3110556 *    3.7961294      5.3146976    

                    H              H              C              C         

  1  C               8.3555591      7.8337141      6.0484520      5.0284369    
  2  C               7.8337141      8.3555591      5.0284369      6.0484520    
  3  C               3.9658630      2.6981064 *    6.9340955      6.0649062    
  4  C               2.6981064 *    3.9658630      6.0649062      6.9340955    
  5  C               7.3628240      6.3775289      5.7161398      3.8168534    
  6  C               6.3775289      7.3628240      3.8168534      5.7161398    
  7  C               4.2422353      2.1114588 *    6.3539577      4.7187810    
  8  C               2.1114588 *    4.2422353      4.7187810      6.3539577    
  9  H               9.4094167      8.4650806      7.0880312      5.2598287    
 10  H               8.4650806      9.4094167      5.2598287      7.0880312    
 11  H               4.8733266      2.6210263 *    8.0008009      6.4372687    
 12  H               2.6210263 *    4.8733266      6.4372687      8.0008009    
 13  C               7.8978222      5.6641530      6.8461971      2.5213370 *  
 14  C               5.6641530      7.8978222      2.5213370 *    6.8461971    
 15  C               5.6078383      1.0746554 *    7.3106123      3.5960781    
 16  C               1.0746554 *    5.6078383      3.5960781      7.3106123    
 17  N               6.1027178      6.1027178      4.4319697      4.4319697    
 18  N               3.3596879      3.3596879      5.0159770      5.0159770    
 19  H               6.3790236      8.9724758      2.7277292 *    7.7901355    
 20  H               8.9724758      6.3790236      7.7901355      2.7277292 *  
 21  H               0.0000000      6.3097844      4.0113368      8.3268558    
 22  H               6.3097844      0.0000000      8.3268558      4.0113368    
 23  C               4.0113368      8.3268558      0.0000000      8.4385933    
 24  C               8.3268558      4.0113368      8.4385933      0.0000000    
 25  C               2.7277292 *    7.7901355      1.3560565 *    8.5468560    
 26  C               7.7901355      2.7277292 *    8.5468560      1.3560565 *  
 27  C               4.3187598      7.3983425      1.4296908 *    7.0923781    
 28  C               7.3983425      4.3187598      7.0923781      1.4296908 *  
 29  C               2.0913752 *    6.3606317      2.2537095 *    7.3032197    
 30  C               6.3606317      2.0913752 *    7.3032197      2.2537095 *  
 31  H               4.9092368      9.3840514      1.0713667 *    9.3105609    
 32  H               9.3840514      4.9092368      9.3105609      1.0713667 *  
 33  H               2.6670938 *    8.4304925      2.1815084 *    9.5025100    
 34  H               8.4304925      2.6670938 *    9.5025100      2.1815084 *  
 35  N               3.3616551      6.1410703      2.2318397 *    6.3485489    
 36  N               6.1410703      3.3616551      6.3485489      2.2318397 *  
 37  H               5.3146976      3.7961294      5.3587105      3.1957071    
 38  H               3.7961294      5.3146976      3.1957071      5.3587105    

                    C              C              C              C         

  1  C               6.9340955      6.0649062      4.7105243      3.8121068    
  2  C               6.0649062      6.9340955      3.8121068      4.7105243    
  3  C               6.0484520      5.0284369      6.4161506      5.7887915    
  4  C               5.0284369      6.0484520      5.7887915      6.4161506    
  5  C               6.3539577      4.7187810      4.2916584      2.4795676 *  
  6  C               4.7187810      6.3539577      2.4795676 *    4.2916584    
  7  C               5.7161398      3.8168534      5.5789946      4.3422465    
  8  C               3.8168534      5.7161398      4.3422465      5.5789946    
  9  H               8.0008009      6.4372687      5.7696061      4.2414671    
 10  H               6.4372687      8.0008009      4.2414671      5.7696061    
 11  H               7.0880312      5.2598287      7.4847083      6.3814220    
 12  H               5.2598287      7.0880312      6.3814220      7.4847083    
 13  C               7.3106123      3.5960781      5.4193119      1.3833751 *  
 14  C               3.5960781      7.3106123      1.3833751 *    5.4193119    
 15  C               6.8461971      2.5213370 *    6.3419833      3.5728893    
 16  C               2.5213370 *    6.8461971      3.5728893      6.3419833    
 17  N               5.0159770      5.0159770      3.0022860      3.0022860    
 18  N               4.4319697      4.4319697      4.2568705      4.2568705    
 19  H               4.0113368      8.3268558      2.0913752 *    6.3606317    
 20  H               8.3268558      4.0113368      6.3606317      2.0913752 *  
 21  H               2.7277292 *    7.7901355      4.3187598      7.3983425    
 22  H               7.7901355      2.7277292 *    7.3983425      4.3187598    
 23  C               1.3560565 *    8.5468560      1.4296908 *    7.0923781    
 24  C               8.5468560      1.3560565 *    7.0923781      1.4296908 *  
 25  C               0.0000000      8.4385933      2.2537095 *    7.3032197    
 26  C               8.4385933      0.0000000      7.3032197      2.2537095 *  
 27  C               2.2537095 *    7.3032197      0.0000000      5.7187033    
 28  C               7.3032197      2.2537095 *    5.7187033      0.0000000    
 29  C               1.4296908 *    7.0923781      2.2382479 *    6.1411173    
 30  C               7.0923781      1.4296908 *    6.1411173      2.2382479 *  
 31  H               2.1815084 *    9.5025100      2.2191375 *    7.9304999    
 32  H               9.5025100      2.1815084 *    7.9304999      2.2191375 *  
 33  H               1.0713667 *    9.3105609      3.2992396      8.2977852    
 34  H               9.3105609      1.0713667 *    8.2977852      3.2992396    
 35  N               2.2318397 *    6.3485489      1.3564007 *    5.0771691    
 36  N               6.3485489      2.2318397 *    5.0771691      1.3564007 *  
 37  H               5.3587105      3.1957071      4.1109587      2.0882116 *  
 38  H               3.1957071      5.3587105      2.0882116 *    4.1109587    

                    C              C              H              H         

  1  C               6.4161506      5.7887915      6.4325930      5.2731540    
  2  C               5.7887915      6.4161506      5.2731540      6.4325930    
  3  C               4.7105243      3.8121068      7.9973422      7.0982662    
  4  C               3.8121068      4.7105243      7.0982662      7.9973422    
  5  C               5.5789946      4.3422465      6.3233283      4.2702841    
  6  C               4.3422465      5.5789946      4.2702841      6.3233283    
  7  C               4.2916584      2.4795676 *    7.4231124      5.7752441    
  8  C               2.4795676 *    4.2916584      5.7752441      7.4231124    
  9  H               7.4847083      6.3814220      7.4211167      5.2873588    
 10  H               6.3814220      7.4847083      5.2873588      7.4211167    
 11  H               5.7696061      4.2414671      9.0619660      7.4163615    
 12  H               4.2414671      5.7696061      7.4163615      9.0619660    
 13  C               6.3419833      3.5728893      7.5482867      2.8829275 *  
 14  C               3.5728893      6.3419833      2.8829275 *    7.5482867    
 15  C               5.4193119      1.3833751 *    8.3598862      4.6067707    
 16  C               1.3833751 *    5.4193119      4.6067707      8.3598862    
 17  N               4.2568705      4.2568705      5.1168219      5.1168219    
 18  N               3.0022860      3.0022860      6.0841837      6.0841837    
 19  H               4.3187598      7.3983425      2.6670938 *    8.4304925    
 20  H               7.3983425      4.3187598      8.4304925      2.6670938 *  
 21  H               2.0913752 *    6.3606317      4.9092368      9.3840514    
 22  H               6.3606317      2.0913752 *    9.3840514      4.9092368    
 23  C               2.2537095 *    7.3032197      1.0713667 *    9.3105609    
 24  C               7.3032197      2.2537095 *    9.3105609      1.0713667 *  
 25  C               1.4296908 *    7.0923781      2.1815084 *    9.5025100    
 26  C               7.0923781      1.4296908 *    9.5025100      2.1815084 *  
 27  C               2.2382479 *    6.1411173      2.2191375 *    7.9304999    
 28  C               6.1411173      2.2382479 *    7.9304999      2.2191375 *  
 29  C               0.0000000      5.7187033      3.2992396      8.2977852    
 30  C               5.7187033      0.0000000      8.2977852      3.2992396    
 31  H               3.2992396      8.2977852      0.0000000     10.1366085    
 32  H               8.2977852      3.2992396     10.1366085      0.0000000    
 33  H               2.2191375 *    7.9304999      2.6629808 *   10.4805677    
 34  H               7.9304999      2.2191375 *   10.4805677      2.6629808 *  
 35  N               1.3564007 *    5.0771691      3.2597009      7.2839761    
 36  N               5.0771691      1.3564007 *    7.2839761      3.2597009    
 37  H               4.1109587      2.0882116 *    6.3068041      4.1891909    
 38  H               2.0882116 *    4.1109587      4.1891909      6.3068041    

                    H              H              N              N         

  1  C               7.9973422      7.0982662      5.0600323      4.4720652    
  2  C               7.0982662      7.9973422      4.4720652      5.0600323    
  3  C               6.4325930      5.2731540      5.0600323      4.4720652    
  4  C               5.2731540      6.4325930      4.4720652      5.0600323    
  5  C               7.4231124      5.7752441      4.2519897      3.0163168    
  6  C               5.7752441      7.4231124      3.0163168      4.2519897    
  7  C               6.3233283      4.2702841      4.2519897      3.0163168    
  8  C               4.2702841      6.3233283      3.0163168      4.2519897    
  9  H               9.0619660      7.4163615      6.1283300      5.1340647    
 10  H               7.4163615      9.0619660      5.1340647      6.1283300    
 11  H               7.4211167      5.2873588      6.1283300      5.1340647    
 12  H               5.2873588      7.4211167      5.1340647      6.1283300    
 13  C               8.3598862      4.6067707      5.1056266      2.4436047 *  
 14  C               4.6067707      8.3598862      2.4436047 *    5.1056266    
 15  C               7.5482867      2.8829275 *    5.1056266      2.4436047 *  
 16  C               2.8829275 *    7.5482867      2.4436047 *    5.1056266    
 17  N               6.0841837      6.0841837      2.9188025 *    2.9188025 *  
 18  N               5.1168219      5.1168219      2.9188025 *    2.9188025 *  
 19  H               4.9092368      9.3840514      3.3616551      6.1410703    
 20  H               9.3840514      4.9092368      6.1410703      3.3616551    
 21  H               2.6670938 *    8.4304925      3.3616551      6.1410703    
 22  H               8.4304925      2.6670938 *    6.1410703      3.3616551    
 23  C               2.1815084 *    9.5025100      2.2318397 *    6.3485489    
 24  C               9.5025100      2.1815084 *    6.3485489      2.2318397 *  
 25  C               1.0713667 *    9.3105609      2.2318397 *    6.3485489    
 26  C               9.3105609      1.0713667 *    6.3485489      2.2318397 *  
 27  C               3.2992396      8.2977852      1.3564007 *    5.0771691    
 28  C               8.2977852      3.2992396      5.0771691      1.3564007 *  
 29  C               2.2191375 *    7.9304999      1.3564007 *    5.0771691    
 30  C               7.9304999      2.2191375 *    5.0771691      1.3564007 *  
 31  H               2.6629808 *   10.4805677      3.2597009      7.2839761    
 32  H              10.4805677      2.6629808 *    7.2839761      3.2597009    
 33  H               0.0000000     10.1366085      3.2597009      7.2839761    
 34  H              10.1366085      0.0000000      7.2839761      3.2597009    
 35  N               3.2597009      7.2839761      0.0000000      4.1858831    
 36  N               7.2839761      3.2597009      4.1858831      0.0000000    
 37  H               6.3068041      4.1891909      3.1892874      0.9965957 *  
 38  H               4.1891909      6.3068041      0.9965957 *    3.1892874    

                    H              H         

  1  C               4.2609035      4.5925086    
  2  C               4.5925086      4.2609035    
  3  C               4.2609035      4.5925086    
  4  C               4.5925086      4.2609035    
  5  C               2.8386682 *    3.5724903    
  6  C               3.5724903      2.8386682 *  
  7  C               2.8386682 *    3.5724903    
  8  C               3.5724903      2.8386682 *  
  9  H               5.0839178      5.6313381    
 10  H               5.6313381      5.0839178    
 11  H               5.0839178      5.6313381    
 12  H               5.6313381      5.0839178    
 13  C               2.7527043 *    4.2549250    
 14  C               4.2549250      2.7527043 *  
 15  C               2.7527043 *    4.2549250    
 16  C               4.2549250      2.7527043 *  
 17  N               2.3110556 *    2.3110556 *  
 18  N               2.3110556 *    2.3110556 *  
 19  H               5.3146976      3.7961294    
 20  H               3.7961294      5.3146976    
 21  H               5.3146976      3.7961294    
 22  H               3.7961294      5.3146976    
 23  C               5.3587105      3.1957071    
 24  C               3.1957071      5.3587105    
 25  C               5.3587105      3.1957071    
 26  C               3.1957071      5.3587105    
 27  C               4.1109587      2.0882116 *  
 28  C               2.0882116 *    4.1109587    
 29  C               4.1109587      2.0882116 *  
 30  C               2.0882116 *    4.1109587    
 31  H               6.3068041      4.1891909    
 32  H               4.1891909      6.3068041    
 33  H               6.3068041      4.1891909    
 34  H               4.1891909      6.3068041    
 35  N               3.1892874      0.9965957 *  
 36  N               0.9965957 *    3.1892874    
 37  H               0.0000000      2.1926917 *  
 38  H               2.1926917 *    0.0000000    

  * ... LESS THAN  3.000


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

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C         

  31   S    1    8236.000000    0.334227 (  0.000531) 
  31   S    2    1235.000000    0.623075 (  0.004108) 
  31   S    3     280.800000    1.053106 (  0.021087) 
  31   S    4      79.270000    1.583163 (  0.081853) 
  31   S    5      25.590000    1.945099 (  0.234817) 
  31   S    6       8.997000    1.642947 (  0.434401) 
  31   S    7       3.319000    0.619659 (  0.346129) 
  31   S    8       0.364300   -0.003067 ( -0.008983) 

  32   S    9    8236.000000   -0.121010 ( -0.000113) 
  32   S   10    1235.000000   -0.226569 ( -0.000878) 
  32   S   11     280.800000   -0.385753 ( -0.004540) 
  32   S   12      79.270000   -0.596702 ( -0.018133) 
  32   S   13      25.590000   -0.785835 ( -0.055760) 
  32   S   14       8.997000   -0.816533 ( -0.126895) 
  32   S   15       3.319000   -0.518870 ( -0.170352) 
  32   S   16       0.364300    0.347735 (  0.598684) 

  33   S   17       0.905900    0.661790 (  1.000000) 

  34   S   18       0.128500    0.152963 (  1.000000) 

  35   P   19      18.710000    2.186852 (  0.014031) 
  35   P   20       4.133000    2.050312 (  0.086866) 
  35   P   21       1.200000    1.459945 (  0.290216) 

  36   P   22       0.382700    0.429055 (  1.000000) 

  37   P   23       0.120900    0.101619 (  1.000000) 

  38   D   24       1.097000    1.935401 (  1.000000) 

  39   D   25       0.318000    0.221644 (  1.000000) 

  40   F   26       0.761000    0.796288 (  1.000000) 

 C         

  71   S   27    8236.000000    0.334227 (  0.000531) 
  71   S   28    1235.000000    0.623075 (  0.004108) 
  71   S   29     280.800000    1.053106 (  0.021087) 
  71   S   30      79.270000    1.583163 (  0.081853) 
  71   S   31      25.590000    1.945099 (  0.234817) 
  71   S   32       8.997000    1.642947 (  0.434401) 
  71   S   33       3.319000    0.619659 (  0.346129) 
  71   S   34       0.364300   -0.003067 ( -0.008983) 

  72   S   35    8236.000000   -0.121010 ( -0.000113) 
  72   S   36    1235.000000   -0.226569 ( -0.000878) 
  72   S   37     280.800000   -0.385753 ( -0.004540) 
  72   S   38      79.270000   -0.596702 ( -0.018133) 
  72   S   39      25.590000   -0.785835 ( -0.055760) 
  72   S   40       8.997000   -0.816533 ( -0.126895) 
  72   S   41       3.319000   -0.518870 ( -0.170352) 
  72   S   42       0.364300    0.347735 (  0.598684) 

  73   S   43       0.905900    0.661790 (  1.000000) 

  74   S   44       0.128500    0.152963 (  1.000000) 

  75   P   45      18.710000    2.186852 (  0.014031) 
  75   P   46       4.133000    2.050312 (  0.086866) 
  75   P   47       1.200000    1.459945 (  0.290216) 

  76   P   48       0.382700    0.429055 (  1.000000) 

  77   P   49       0.120900    0.101619 (  1.000000) 

  78   D   50       1.097000    1.935401 (  1.000000) 

  79   D   51       0.318000    0.221644 (  1.000000) 

  80   F   52       0.761000    0.796288 (  1.000000) 

 H         

  99   S   53      33.870000    0.255108 (  0.006068) 
  99   S   54       5.095000    0.460098 (  0.045308) 
  99   S   55       1.159000    0.678414 (  0.202822) 

 100   S   56       0.325800    0.307343 (  1.000000) 

 101   S   57       0.102700    0.129297 (  1.000000) 

 102   P   58       1.407000    2.184277 (  1.000000) 

 103   P   59       0.388000    0.436495 (  1.000000) 

 104   D   60       1.057000    1.813597 (  1.000000) 

 C         

 135   S   61    8236.000000    0.334227 (  0.000531) 
 135   S   62    1235.000000    0.623075 (  0.004108) 
 135   S   63     280.800000    1.053106 (  0.021087) 
 135   S   64      79.270000    1.583163 (  0.081853) 
 135   S   65      25.590000    1.945099 (  0.234817) 
 135   S   66       8.997000    1.642947 (  0.434401) 
 135   S   67       3.319000    0.619659 (  0.346129) 
 135   S   68       0.364300   -0.003067 ( -0.008983) 

 136   S   69    8236.000000   -0.121010 ( -0.000113) 
 136   S   70    1235.000000   -0.226569 ( -0.000878) 
 136   S   71     280.800000   -0.385753 ( -0.004540) 
 136   S   72      79.270000   -0.596702 ( -0.018133) 
 136   S   73      25.590000   -0.785835 ( -0.055760) 
 136   S   74       8.997000   -0.816533 ( -0.126895) 
 136   S   75       3.319000   -0.518870 ( -0.170352) 
 136   S   76       0.364300    0.347735 (  0.598684) 

 137   S   77       0.905900    0.661790 (  1.000000) 

 138   S   78       0.128500    0.152963 (  1.000000) 

 139   P   79      18.710000    2.186852 (  0.014031) 
 139   P   80       4.133000    2.050312 (  0.086866) 
 139   P   81       1.200000    1.459945 (  0.290216) 

 140   P   82       0.382700    0.429055 (  1.000000) 

 141   P   83       0.120900    0.101619 (  1.000000) 

 142   D   84       1.097000    1.935401 (  1.000000) 

 143   D   85       0.318000    0.221644 (  1.000000) 

 144   F   86       0.761000    0.796288 (  1.000000) 

 N         

 159   S   87   11420.000000    0.421209 (  0.000523) 
 159   S   88    1712.000000    0.784862 (  0.004045) 
 159   S   89     389.300000    1.327398 (  0.020775) 
 159   S   90     110.000000    1.998987 (  0.080727) 
 159   S   91      35.570000    2.474876 (  0.233074) 
 159   S   92      12.540000    2.106008 (  0.433501) 
 159   S   93       4.644000    0.801375 (  0.347472) 
 159   S   94       0.511800   -0.003753 ( -0.008508) 

 160   S   95   11420.000000   -0.156504 ( -0.000115) 
 160   S   96    1712.000000   -0.293447 ( -0.000895) 
 160   S   97     389.300000   -0.499240 ( -0.004624) 
 160   S   98     110.000000   -0.775267 ( -0.018528) 
 160   S   99      35.570000   -1.028825 ( -0.057339) 
 160   S  100      12.540000   -1.084240 ( -0.132076) 
 160   S  101       4.644000   -0.672298 ( -0.172510) 
 160   S  102       0.511800    0.447213 (  0.599944) 

 161   S  103       1.293000    0.864190 (  1.000000) 

 162   S  104       0.178700    0.195886 (  1.000000) 

 163   P  105      26.630000    3.432542 (  0.014670) 
 163   P  106       5.948000    3.296915 (  0.091764) 
 163   P  107       1.742000    2.312025 (  0.298683) 

 164   P  108       0.555000    0.682820 (  1.000000) 

 165   P  109       0.172500    0.158462 (  1.000000) 

 166   D  110       1.654000    3.970513 (  1.000000) 

 167   D  111       0.469000    0.437484 (  1.000000) 

 168   F  112       1.093000    1.798249 (  1.000000) 

 169   S  113       0.057600    0.083797 (  1.000000) 

 170   P  114       0.049100    0.032945 (  1.000000) 

 171   D  115       0.151000    0.060203 (  1.000000) 

 172   F  116       0.364000    0.151507 (  1.000000) 

 H         

 191   S  117      33.870000    0.255108 (  0.006068) 
 191   S  118       5.095000    0.460098 (  0.045308) 
 191   S  119       1.159000    0.678414 (  0.202822) 

 192   S  120       0.325800    0.307343 (  1.000000) 

 193   S  121       0.102700    0.129297 (  1.000000) 

 194   P  122       1.407000    2.184277 (  1.000000) 

 195   P  123       0.388000    0.436495 (  1.000000) 

 196   D  124       1.057000    1.813597 (  1.000000) 

 C         

 227   S  125    8236.000000    0.334227 (  0.000531) 
 227   S  126    1235.000000    0.623075 (  0.004108) 
 227   S  127     280.800000    1.053106 (  0.021087) 
 227   S  128      79.270000    1.583163 (  0.081853) 
 227   S  129      25.590000    1.945099 (  0.234817) 
 227   S  130       8.997000    1.642947 (  0.434401) 
 227   S  131       3.319000    0.619659 (  0.346129) 
 227   S  132       0.364300   -0.003067 ( -0.008983) 

 228   S  133    8236.000000   -0.121010 ( -0.000113) 
 228   S  134    1235.000000   -0.226569 ( -0.000878) 
 228   S  135     280.800000   -0.385753 ( -0.004540) 
 228   S  136      79.270000   -0.596702 ( -0.018133) 
 228   S  137      25.590000   -0.785835 ( -0.055760) 
 228   S  138       8.997000   -0.816533 ( -0.126895) 
 228   S  139       3.319000   -0.518870 ( -0.170352) 
 228   S  140       0.364300    0.347735 (  0.598684) 

 229   S  141       0.905900    0.661790 (  1.000000) 

 230   S  142       0.128500    0.152963 (  1.000000) 

 231   P  143      18.710000    2.186852 (  0.014031) 
 231   P  144       4.133000    2.050312 (  0.086866) 
 231   P  145       1.200000    1.459945 (  0.290216) 

 232   P  146       0.382700    0.429055 (  1.000000) 

 233   P  147       0.120900    0.101619 (  1.000000) 

 234   D  148       1.097000    1.935401 (  1.000000) 

 235   D  149       0.318000    0.221644 (  1.000000) 

 236   F  150       0.761000    0.796288 (  1.000000) 

 C         

 267   S  151    8236.000000    0.334227 (  0.000531) 
 267   S  152    1235.000000    0.623075 (  0.004108) 
 267   S  153     280.800000    1.053106 (  0.021087) 
 267   S  154      79.270000    1.583163 (  0.081853) 
 267   S  155      25.590000    1.945099 (  0.234817) 
 267   S  156       8.997000    1.642947 (  0.434401) 
 267   S  157       3.319000    0.619659 (  0.346129) 
 267   S  158       0.364300   -0.003067 ( -0.008983) 

 268   S  159    8236.000000   -0.121010 ( -0.000113) 
 268   S  160    1235.000000   -0.226569 ( -0.000878) 
 268   S  161     280.800000   -0.385753 ( -0.004540) 
 268   S  162      79.270000   -0.596702 ( -0.018133) 
 268   S  163      25.590000   -0.785835 ( -0.055760) 
 268   S  164       8.997000   -0.816533 ( -0.126895) 
 268   S  165       3.319000   -0.518870 ( -0.170352) 
 268   S  166       0.364300    0.347735 (  0.598684) 

 269   S  167       0.905900    0.661790 (  1.000000) 

 270   S  168       0.128500    0.152963 (  1.000000) 

 271   P  169      18.710000    2.186852 (  0.014031) 
 271   P  170       4.133000    2.050312 (  0.086866) 
 271   P  171       1.200000    1.459945 (  0.290216) 

 272   P  172       0.382700    0.429055 (  1.000000) 

 273   P  173       0.120900    0.101619 (  1.000000) 

 274   D  174       1.097000    1.935401 (  1.000000) 

 275   D  175       0.318000    0.221644 (  1.000000) 

 276   F  176       0.761000    0.796288 (  1.000000) 

 H         

 295   S  177      33.870000    0.255108 (  0.006068) 
 295   S  178       5.095000    0.460098 (  0.045308) 
 295   S  179       1.159000    0.678414 (  0.202822) 

 296   S  180       0.325800    0.307343 (  1.000000) 

 297   S  181       0.102700    0.129297 (  1.000000) 

 298   P  182       1.407000    2.184277 (  1.000000) 

 299   P  183       0.388000    0.436495 (  1.000000) 

 300   D  184       1.057000    1.813597 (  1.000000) 

 N         

 315   S  185   11420.000000    0.421209 (  0.000523) 
 315   S  186    1712.000000    0.784862 (  0.004045) 
 315   S  187     389.300000    1.327398 (  0.020775) 
 315   S  188     110.000000    1.998987 (  0.080727) 
 315   S  189      35.570000    2.474876 (  0.233074) 
 315   S  190      12.540000    2.106008 (  0.433501) 
 315   S  191       4.644000    0.801375 (  0.347472) 
 315   S  192       0.511800   -0.003753 ( -0.008508) 

 316   S  193   11420.000000   -0.156504 ( -0.000115) 
 316   S  194    1712.000000   -0.293447 ( -0.000895) 
 316   S  195     389.300000   -0.499240 ( -0.004624) 
 316   S  196     110.000000   -0.775267 ( -0.018528) 
 316   S  197      35.570000   -1.028825 ( -0.057339) 
 316   S  198      12.540000   -1.084240 ( -0.132076) 
 316   S  199       4.644000   -0.672298 ( -0.172510) 
 316   S  200       0.511800    0.447213 (  0.599944) 

 317   S  201       1.293000    0.864190 (  1.000000) 

 318   S  202       0.178700    0.195886 (  1.000000) 

 319   P  203      26.630000    3.432542 (  0.014670) 
 319   P  204       5.948000    3.296915 (  0.091764) 
 319   P  205       1.742000    2.312025 (  0.298683) 

 320   P  206       0.555000    0.682820 (  1.000000) 

 321   P  207       0.172500    0.158462 (  1.000000) 

 322   D  208       1.654000    3.970513 (  1.000000) 

 323   D  209       0.469000    0.437484 (  1.000000) 

 324   F  210       1.093000    1.798249 (  1.000000) 

 325   S  211       0.057600    0.083797 (  1.000000) 

 326   P  212       0.049100    0.032945 (  1.000000) 

 327   D  213       0.151000    0.060203 (  1.000000) 

 328   F  214       0.364000    0.151507 (  1.000000) 

 H         

 335   S  215      33.870000    0.255108 (  0.006068) 
 335   S  216       5.095000    0.460098 (  0.045308) 
 335   S  217       1.159000    0.678414 (  0.202822) 

 336   S  218       0.325800    0.307343 (  1.000000) 

 337   S  219       0.102700    0.129297 (  1.000000) 

 338   P  220       1.407000    2.184277 (  1.000000) 

 339   P  221       0.388000    0.436495 (  1.000000) 

 340   D  222       1.057000    1.813597 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =  340
 TOTAL NUMBER OF BASIS FUNCTIONS     = 1130
 NUMBER OF ELECTRONS                 =  162
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   81
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   81
 TOTAL NUMBER OF ATOMS               =   38
 THE NUCLEAR REPULSION ENERGY IS     1868.2304724415
 TOTAL NUMBER OF CONTAMINANTS DROPPED=  150


     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=GRADIENT     EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =      30
     NPRINT=      -5     IREST =       0     COORD =UNIQUE  
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =      10     NZVAR =       0
     NOSYM =       0     INTTYP=HONDO        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =CIS     
     DFTTYP=NONE    

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY=100000000     TIMLIM=   360000.0 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
          SOSCF IN EFFECT

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

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-02

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

     ------------------------------
     CI-SINGLES CONTROL INFORMATION
     ------------------------------
     NACORE =       24  NBCORE   =       24
     NSTATE =        1  ISTATE   =        1
     HAMTYP = SAPS      SAP MULT =        1
     DIAGZN = DAVID     MXVEC    =       10
     NDAVIT =       50  DAVCVG   = 1.00E-05
     CISPRP =        F  NGSVEC   =       10
     MNMEDG =        F  MNMEOP   =        F
     CHFSLV = DIIS      RDCISV   =        F
     DGAPRX =        T  ISTSYM   =        3

     NUMBER OF CORE -A-  ORBITALS =    24
     NUMBER OF CORE -B-  ORBITALS =    24
     NUMBER OF OCC. -A-  ORBITALS =    81
     NUMBER OF OCC. -B-  ORBITALS =    81
     NUMBER OF MOLECULAR ORBITALS =   980
     NUMBER OF   BASIS  FUNCTIONS =  1130


     ------------------------------------------
     THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
     ------------------------------------------

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 AG  = 209      AU  =  78      B3U = 198      B3G =  86      B1G = 182
 B1U =  96      B2U = 193      B2G =  88

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

 CPU        TIME:   STEP =      0.50 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.86 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     58.20%,  TOTAL =      60.02%

                    --------------------------------
                    SINGLE POINT ENERGY AND GRADIENT
                    --------------------------------
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      2.70 ,  TOTAL =        3.2 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      2.75 ,  TOTAL =        3.6 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =     98.47%,  TOTAL =      89.31%

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES   7888438 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    81 ORBITALS ARE OCCUPIED (   24 CORE ORBITALS).
    25=?AG     26=?B3U    27=?B2U    28=?AG     29=?B1G    30=?B3U    31=?B2U
    32=?AG     33=?B3U    34=?AG     35=?B2U    36=?AG     37=?B1G    38=?B2U
    39=?B3U    40=?B1G    41=?AG     42=?B3U    43=?B2U    44=?B3U    45=?AG 
    46=?B1G    47=?B1G    48=B1U     49=?B2U    50=?AG     51=?B3G    52=?B2G
    53=B1U     54=?B3U    55=?B2U    56=?AG     57=AU      58=?B1G    59=?B3U
    60=?AG     61=?B2U    62=?B3U    63=AG      64=?B1G    65=B3G     66=B2G 
    67=?B2U    68=?B3U    69=B1U     70=?AG     71=B3G     72=B1U     73=?B1G
    74=B2G     75=?B2U    76=?B3U    77=?B1G    78=?B2U    79=B1U     80=?AG 
    81=AU      82=B3G     83=B2G     84=AU      85=B1U     86=B3G     87=AG  
    88=B3U     89=B2U     90=AG      91=B1G 
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =     12.53 ,  TOTAL =       15.8 SECONDS (    0.3 MIN)
 WALL CLOCK TIME:   STEP =     12.56 ,  TOTAL =       16.2 SECONDS (    0.3 MIN)
 CPU UTILIZATION:   STEP =     99.75%,  TOTAL =      97.42%
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.02 ,  TOTAL =       15.8 SECONDS (    0.3 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =       16.2 SECONDS (    0.3 MIN)
 CPU UTILIZATION:   STEP =    105.48%,  TOTAL =      97.43%

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE     ORB. GRAD      INTEGRALS   SKIPPED
   1  0  0  -980.484343649  -980.484343649   1.782030914   0.000000000             -1        -1
          ---------------START SECOND ORDER SCF---------------
   2  1  0  -983.297089778    -2.812746129   0.102935928   0.052353133             -1        -1
   3  2  0  -983.475610931    -0.178521153   0.033260211   0.038214974             -1        -1
   4  3  0  -983.568807893    -0.093196962   0.010985914   0.004909653             -1        -1
   5  4  0  -983.571556659    -0.002748766   0.005030913   0.003701875             -1        -1
   6  5  0  -983.572200108    -0.000643449   0.000934267   0.000983177             -1        -1
   7  6  0  -983.572247721    -0.000047612   0.000371307   0.000292495             -1        -1
   8  7  0  -983.572256667    -0.000008947   0.000180682   0.000149622             -1        -1
   9  8  0  -983.572257980    -0.000001312   0.000063665   0.000035119             -1        -1
  10  9  0  -983.572258163    -0.000000184   0.000031957   0.000019502             -1        -1
  11 10  0  -983.572258194    -0.000000031   0.000008869   0.000006074             -1        -1
  12 11  0  -983.572258194     0.000000000   0.000003707   0.000002300             -1        -1
  13 12  0  -983.572258195    -0.000000001   0.000002088   0.000000591             -1        -1

          ----------------
          ENERGY CONVERGED
          ----------------
     TIME TO FORM FOCK OPERATORS=    3763.8 SECONDS (     289.5 SEC/ITER)
     FOCK TIME ON FIRST ITERATION=     442.5, LAST ITERATION=     148.5
     TIME TO SOLVE SCF EQUATIONS=      15.4 SECONDS (       1.2 SEC/ITER)

 FINAL ENERGY IS     -983.5722581950 AFTER  13 ITERATIONS
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =   3784.38 ,  TOTAL =     3800.1 SECONDS (   63.3 MIN)
 WALL CLOCK TIME:   STEP =   3785.40 ,  TOTAL =     3801.6 SECONDS (   63.4 MIN)
 CPU UTILIZATION:   STEP =     99.97%,  TOTAL =      99.96%

          ----------------------------------------
          ATOMIC ORBITAL BASIS CI-SINGLES GRADIENT
              PROGRAM WRITTEN BY SIMON P. WEBB
          ----------------------------------------

 # CORE ORBITALS      =   24
 # OCCUPIED ORBITALS  =   57
 # MOLECULAR ORBITALS =  980
 # BASIS FUNCTIONS    = 1130

 NUMBER OF CIS   SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS   51243

 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES

 -CIS- HAM. DIAGONAL ELEMENTS  TOOK      0.000 SECONDS

 MIN MEMORY REQ. FOR CIS   ENERGY FOCK-LIKE BUILDS =   2553804 WORDS
 MEMORY REQ. FOR SINGLE BATCH BUILDS               =  25538004 WORDS
 MEMORY AVAILABLE                                  =  90541329 WORDS

 SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED

 UNIT VECTOR GUESS AT CIS   COEFICIENTS ...

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

 NUMBER OF STATES REQUESTED =     1
 NUMBER OF GUESS VECTORS    =    10
 MAX. NUMB. OF EXPAN. VECS. =    10
 MAX. NUMB. OF ITERATIONS   =    50
 CONVERGENCE CRITERION      =    1.0E-05

 STARTING DAVIDSON ITERATIONS

 STATE      ITERATION      ENERGY         RESIDUE NORM
   1            1     -983.4701428379     0.08423707

   1            2     -983.4820434157     0.02784308

   1            3     -983.4829283606     0.00627705

   1            4     -983.4829985188     0.00277171

   1            5     -983.4830143349     0.00137079

   1            6     -983.4830174624     0.00041931

   1            7     -983.4830176849     0.00013064

   1            8     -983.4830177055     0.00003354

   1            9     -983.4830177069     0.00001006

   1           10     -983.4830177070     0.00000309

 ALL STATES CONVERGED IN   10 ITERATIONS

 CONVERGED STATE    1 ENERGY=     -983.4830177070


        --------------------------------------------------------
        RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)
        BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION
        --------------------------------------------------------

 PRINTING CIS   COEFFICIENTS LARGER THAN  0.050000

 RHF REFERENCE ENERGY  =      -983.5722581950


 EXCITED STATE   1  ENERGY=      -983.4830177070  S = 0.0  SPACE SYM = B3U 

          ----------------------------------------------
          SINGLE EXCITATION               SAP COEFFICENT
          FROM MO     TO MO
          ----------------------------------------------
            74         84                  -0.11073373
            77        100                  -0.10261472
            79         84                   0.05352524
            80         83                  -0.62381821
            80        103                  -0.05457580
            81         82                   0.75389981
          ----------------------------------------------

 ------------------------------------------------------------------------------
                        CI-SINGLES EXCITATION ENERGIES
 STATE       HARTREE        EV      KCAL/MOL       CM-1   NANOMETERS  OSC. STR.
 ------------------------------------------------------------------------------
  1B3U    0.0892404880    2.4284     55.9993     19586.02     510.57  0.0473502

 -CIS- ENERGY                  TOOK   5075.750 SECONDS

 FAST CODE ENABLED BY PROPER STATE SYMMETRY.


     -----------------------------------------------------------
     CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE    1
                (USING THE EXPECTATION VALUE DENSITY)
     -----------------------------------------------------------

 CIS   NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE    1 ARE
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9999 1.9999 1.9999
  1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999
  1.9999 1.9999 1.9999 1.9999 1.9999 1.9998 1.9998 1.9998 1.9998 1.9998
  1.9997 1.9997 1.9996 1.9996 1.9996 1.9988 1.9977 1.9889 1.9824 1.6069
  1.4300 0.5700 0.3931 0.0176 0.0111 0.0023 0.0012 0.0004 0.0004 0.0004
  0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001
  0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001
  0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
 THERE ARE   161.0000 ELECTRONS IN PRINCIPAL CIS   NATURAL ORBITALS.
 THERE ARE     1.0000 ELECTRONS IN SECONDARY CIS   NATURAL ORBITALS.
 THE CIS   NATURAL ORBITALS HAVE BEEN PUNCHED.

 -CIS- LAGRANGIAN              TOOK    770.813 SECONDS

     -------------------------------------------------------------
       SOLVE THE COUPLED-PERTURBED HARTREE-FOCK EQUATIONS IN THE
                          ATOMIC-ORBITAL BASIS
     -------------------------------------------------------------

 ..... INITIATING DIIS PROCEDURE .....
 ..... 15 ITERATIONS CARRIED OUT    .....


 -CIS- CPHF EQUATIONS          TOOK   4837.406 SECONDS
 -CIS- ENERGY WEIGHTED DENSITY TOOK    344.203 SECONDS

 RECOMPUTING CIS NATURAL ORBITALS USING RELAXED DENSITY

 CIS   NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE    1 ARE
  2.0001 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
  2.0000 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999
  1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9998 1.9998 1.9998 1.9998
  1.9997 1.9997 1.9997 1.9997 1.9996 1.9989 1.9977 1.9889 1.9825 1.6070
  1.4302 0.5699 0.3929 0.0176 0.0111 0.0023 0.0011 0.0004 0.0004 0.0003
  0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001
  0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001
  0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
  0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
 THERE ARE   161.0007 ELECTRONS IN PRINCIPAL CIS   NATURAL ORBITALS.
 THERE ARE     0.9993 ELECTRONS IN SECONDARY CIS   NATURAL ORBITALS.
 THE CIS   NATURAL ORBITALS HAVE BEEN PUNCHED.

 .... DONE WITH CIS ENERGY + 1-PARTICLE DENSITY ....


 CPU        TIME:   STEP =  11032.11 ,  TOTAL =    14832.3 SECONDS (  247.2 MIN)
 WALL CLOCK TIME:   STEP =  11035.56 ,  TOTAL =    14837.1 SECONDS (  247.3 MIN)
 CPU UTILIZATION:   STEP =     99.97%,  TOTAL =      99.97%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =     18.00 ,  TOTAL =    14850.3 SECONDS (  247.5 MIN)
 WALL CLOCK TIME:   STEP =     18.42 ,  TOTAL =    14855.6 SECONDS (  247.6 MIN)
 CPU UTILIZATION:   STEP =     97.71%,  TOTAL =      99.96%

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS    7891641 WORDS.
 USING   10097901 WORDS OF MEMORY.

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

 CPU        TIME:   STEP =   2058.50 ,  TOTAL =    16908.8 SECONDS (  281.8 MIN)
 WALL CLOCK TIME:   STEP =   2058.34 ,  TOTAL =    16913.9 SECONDS (  281.9 MIN)
 CPU UTILIZATION:   STEP =    100.01%,  TOTAL =      99.97%
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=     -983.4830177070
 -4.036249842E-03-1.093019948E-03 0.000000000E+00 4.036249842E-03-1.093019948E-03
  0.000000000E+00-4.036249842E-03 1.093019948E-03 0.000000000E+00 4.036249842E-03
  1.093019948E-03 0.000000000E+00 2.000631347E-03-5.859542461E-04 0.000000000E+00
 -2.000631347E-03-5.859542461E-04 0.000000000E+00 2.000631347E-03 5.859542461E-04
  0.000000000E+00-2.000631347E-03 5.859542461E-04 0.000000000E+00-1.190547264E-03
  1.513962596E-03 0.000000000E+00 1.190547264E-03 1.513962596E-03 0.000000000E+00
 -1.190547264E-03-1.513962596E-03 0.000000000E+00 1.190547264E-03-1.513962596E-03
  0.000000000E+00 3.795643115E-06-4.932892985E-03 0.000000000E+00-3.795643115E-06
 -4.932892985E-03 0.000000000E+00 3.795643115E-06 4.932892985E-03 0.000000000E+00
 -3.795643115E-06 4.932892985E-03 0.000000000E+00 0.000000000E+00-7.606425423E-04
  0.000000000E+00 0.000000000E+00 7.606425423E-04 0.000000000E+00 1.457521221E-03
  1.226835608E-03 0.000000000E+00-1.457521221E-03 1.226835608E-03 0.000000000E+00
  1.457521221E-03-1.226835608E-03 0.000000000E+00-1.457521221E-03-1.226835608E-03
  0.000000000E+00 1.882496311E-03-3.944542996E-03 0.000000000E+00-1.882496311E-03
 -3.944542996E-03 0.000000000E+00 1.882496311E-03 3.944542996E-03 0.000000000E+00
 -1.882496311E-03 3.944542996E-03 0.000000000E+00-5.129960207E-03 5.711159315E-03
  0.000000000E+00 5.129960207E-03 5.711159315E-03 0.000000000E+00-5.129960207E-03
 -5.711159315E-03 0.000000000E+00 5.129960207E-03-5.711159315E-03 0.000000000E+00
  1.523127154E-03 1.052723620E-03 0.000000000E+00-1.523127154E-03 1.052723620E-03
  0.000000000E+00 1.523127154E-03-1.052723620E-03 0.000000000E+00-1.523127154E-03
 -1.052723620E-03 0.000000000E+00 5.206459734E-03 0.000000000E+00 0.000000000E+00
 -5.206459734E-03 0.000000000E+00 0.000000000E+00 5.450953796E-03 0.000000000E+00
  0.000000000E+00-5.450953796E-03 0.000000000E+00 0.000000000E+00
  0.000000000E+00 0.000000000E+00 0.000000000E+00

..... END OF SINGLE POINT GRADIENT .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =    16908.8 SECONDS (  281.8 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =    16913.9 SECONDS (  281.9 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      99.97%

                         I/O STATISTICS:
 DATA READ TOTAL =      722.383 MB,  DATA WRITTEN TOTAL =      666.243 MB

    87717836 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 16:10:58 LT  20-JUL-2006