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 6.5, build number 3170      *
          *   Compiled on    Tuesday,   14-12-2004, 16:34:26   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 2004 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@classic.chem.msu.su          *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


 AMD Athlon / OS/2  PC GAMESS version running under OS/2.
 Running on AMD CPU  :  CPU Generation  7, Family  6, Model  8, Stepping  1
 CPU Brand String    :  AMD Athlon(tm) XP 2600+                         
 CPU Features        :  CMOV, MMX, SSE                                    
 Data cache size     :  L1 64 KB, L2  256 KB
 Operating System successfully passed SSE support test.


 EXECUTION OF GAMESS BEGUN 13:45:54 LT  16-DEC-2004

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD>! GAMESS (US) STYLE B3LYP OPTIMIZATION+HESSIAN CALCULATION OF WATER MOLECULE    
 INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=B3LYP5 runtyp=optimize $END                          
 INPUT CARD> $SYSTEM TIMLIM=3000 MEMORY=3000000 $END                                        
 INPUT CARD> $BASIS  GBASIS=n31 ngauss=6 NDFUNC=1 $END                                      
 INPUT CARD> $statpt hssend=.t. nprt=-2 $end                                                
 INPUT CARD> $force nvib=2 $end                                                             
 INPUT CARD> $DATA                                                                          
 INPUT CARD>H2O                                                                             
 INPUT CARD>C1                                                                              
 INPUT CARD> B  5.0 -0.343670   -0.233857   -0.113510                                       
 INPUT CARD> C  6.0  0.361850   -1.077144    1.019577                                       
 INPUT CARD> C  6.0  1.169790   -1.996980    0.126559                                       
 INPUT CARD> C  6.0  2.412680   -1.726860   -0.308848                                       
 INPUT CARD> C  6.0 -1.668443   -0.791560   -0.780793                                       
 INPUT CARD> C  6.0  0.245874    1.145504   -0.638766                                       
 INPUT CARD> C  6.0 -2.672153   -0.297364    0.236112                                       
 INPUT CARD> C  6.0 -3.311914    0.882700    0.165378                                       
 INPUT CARD> C  6.0  1.172651    1.871146    0.289217                                       
 INPUT CARD> C  6.0  2.477689    2.087757    0.065172                                       
 INPUT CARD> H  1.0 -0.329398   -1.664018    1.632606                                       
 INPUT CARD> H  1.0  1.024464   -0.492973    1.663277                                       
 INPUT CARD> H  1.0  0.670969   -2.898823   -0.226750                                       
 INPUT CARD> H  1.0  2.930986   -2.405513   -0.978853                                       
 INPUT CARD> H  1.0  2.934818   -0.830637    0.013724                                       
 INPUT CARD> H  1.0 -1.875739   -0.359370   -1.764858                                       
 INPUT CARD> H  1.0 -1.705786   -1.883730   -0.845699                                       
 INPUT CARD> H  1.0 -2.823111   -0.922691    1.115353                                       
 INPUT CARD> H  1.0 -3.989413    1.203159    0.950142                                       
 INPUT CARD> H  1.0 -3.188504    1.539702   -0.691622                                       
 INPUT CARD> H  1.0 -0.602293    1.790500   -0.909588                                       
 INPUT CARD> H  1.0  0.757587    0.918138   -1.587444                                       
 INPUT CARD> H  1.0  0.736343    2.230470    1.222386                                       
 INPUT CARD> H  1.0  3.098024    2.608324    0.787784                                       
 INPUT CARD> H  1.0  2.951258    1.753553   -0.854552                                       
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
    3000000 WORDS OF MEMORY AVAILABLE

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


     RUN TITLE
     ---------
 H2O                                                                             

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 B           5.0    -0.6494421302       -0.4419256503       -0.2145027969
 C           6.0     0.6837973487       -2.0355070093        1.9267211534
 C           6.0     2.2105825632       -3.7737450030        0.2391618313
 C           6.0     4.5593040961       -3.2632922192       -0.5836380919
 C           6.0    -3.1529000961       -1.4958315028       -1.4754848231
 C           6.0     0.4646344875        2.1646886778       -1.2070927103
 C           6.0    -5.0496369673       -0.5619364786        0.4461869824
 C           6.0    -6.2586099549        1.6680611294        0.3125191044
 C           6.0     2.2159890692        3.5359532230        0.5465408810
 C           6.0     4.6821532928        3.9452886589        0.1231572221
 H           1.0    -0.6224719609       -3.1445380586        3.0851779859
 H           1.0     1.9359562443       -0.9315838893        3.1431377717
 H           1.0     1.2679475563       -5.4779811569       -0.4284953677
 H           1.0     5.5387604138       -4.5457604299       -1.8497639523
 H           1.0     5.5460018438       -1.5696763253        0.0259345995
 H           1.0    -3.5446327345       -0.6791108282       -3.3350980272
 H           1.0    -3.2234681337       -3.5597335349       -1.5981393781
 H           1.0    -5.3349062229       -1.7436331613        2.1077115496
 H           1.0    -7.5388974219        2.2736408297        1.7955080294
 H           1.0    -6.0253988708        2.9096148827       -1.3069760671
 H           1.0    -1.1381687343        3.3835543810       -1.7188720817
 H           1.0     1.4316318419        1.7350292389       -2.9998341809
 H           1.0     1.3914865030        4.2149771238        2.3099745912
 H           1.0     5.8544164634        4.9290176472        1.4886958975
 H           1.0     5.5770689391        3.3137346749       -1.6148691223

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

                    B              C              C              C         

  1  B               0.0000000      1.5788532 *    2.3359788 *    3.1408088    
  2  C               1.5788532 *    0.0000000      1.5153701 *    2.5283883 *  
  3  C               2.3359788 *    1.5153701 *    0.0000000      1.3443659 *  
  4  C               3.1408088      2.5283883 *    1.3443659 *    0.0000000    
  5  C               1.5847153 *    2.7285491 *    3.2143260      4.2134408    
  6  C               1.5893687 *    2.7755569 *    3.3637106      3.6130830    
  7  C               2.3554409 *    3.2290941      4.2025257      5.3099875    
  8  C               3.1835437      4.2505513      5.3272633      6.3091735    
  9  C               2.6253487 *    3.1437617      3.8715455      3.8524020    
 10  C               3.6581259      3.9248264      4.2894574      3.8334606    
 11  H               2.2570966 *    1.0945545 *    2.1509547 *    3.3603846    
 12  H               2.2574109 *    1.0930063 *    2.1551471 *    2.7090400 *  
 13  H               2.8538324 *    2.2287665 *    1.0894817 *    2.1009033 *  
 14  H               4.0234662      3.5155009      2.1191145 *    1.0854113 *  
 15  H               3.3347891      2.7735663 *    2.1185872 *    1.0862304 *  
 16  H               2.2560893 *    3.6434986      3.9413794      4.7308066    
 17  H               2.2613141 *    2.8991299 *    3.0376057      4.1562699    
 18  H               2.8517055 *    3.1901419      4.2514784      5.4853025    
 19  H               4.0605188      4.9130533      6.1267083      7.1524025    
 20  H               3.4018826      4.7308666      5.6720601      6.4953988    
 21  H               2.1905815 *    3.5881237      4.3080023      4.6714850    
 22  H               2.1707927 *    3.3067078      3.4067038      3.3719660    
 23  H               3.0039896      3.3349193      4.3886270      4.5623726    
 24  H               4.5536339      4.5959820      5.0362813      4.5239494    
 25  H               3.9186085      4.2696884      4.2664628      3.5638650    

                    C              C              C              C         

  1  B               1.5847153 *    1.5893687 *    2.3554409 *    3.1835437    
  2  C               2.7285491 *    2.7755569 *    3.2290941      4.2505513    
  3  C               3.2143260      3.3637106      4.2025257      5.3272633    
  4  C               4.2134408      3.6130830      5.3099875      6.3091735    
  5  C               0.0000000      2.7270860 *    1.5118728 *    2.5297002 *  
  6  C               2.7270860 *    0.0000000      3.3707805      3.6569891    
  7  C               1.5118728 *    3.3707805      0.0000000      1.3441906 *  
  8  C               2.5297002 *    3.6569891      1.3441906 *    0.0000000    
  9  C               4.0381604      1.4988744 *    4.4144958      4.5938747    
 10  C               5.1182549      2.5227698 *    5.6779305      5.9145335    
 11  H               2.8946017 *    3.6583442      3.0506458      4.1873539    
 12  H               3.6488876      2.9309062 *    3.9673719      4.7896087    
 13  H               3.1969313      4.0874251      4.2612551      5.5060910    
 14  H               4.8784033      4.4648860      6.1086495      7.1481053    
 15  H               4.6714876      3.4001906      5.6366622      6.4792116    
 16  H               1.0945975 *    2.8344260 *    2.1545303 *    2.7076092 *  
 17  H               1.0947340 *    3.6094399      2.1495900 *    3.3548560    
 18  H               2.2239207 *    4.0954893      1.0894434 *    2.0978126 *  
 19  H               3.5159553      4.5238931      2.1205146 *    1.0851513 *  
 20  H               2.7844783 *    3.4573311      2.1218200 *    1.0868904 *  
 21  H               2.7964795 *    1.0994324 *    3.1553328      3.0531457    
 22  H               3.0756096      1.1016058 *    4.0701251      4.4310810    
 23  H               4.3506766      2.2094338 *    4.3566646      4.3956950    
 24  H               6.0612583      3.5085106      6.4840040      6.6672687    
 25  H               5.2749102      2.7812569 *    6.0842879      6.4051515    

                    C              C              H              H         

  1  B               2.6253487 *    3.6581259      2.2570966 *    2.2574109 *  
  2  C               3.1437617      3.9248264      1.0945545 *    1.0930063 *  
  3  C               3.8715455      4.2894574      2.1509547 *    2.1551471 *  
  4  C               3.8524020      3.8334606      3.3603846      2.7090400 *  
  5  C               4.0381604      5.1182549      2.8946017 *    3.6488876    
  6  C               1.4988744 *    2.5227698 *    3.6583442      2.9309062 *  
  7  C               4.4144958      5.6779305      3.0506458      3.9673719    
  8  C               4.5938747      5.9145335      4.1873539      4.7896087    
  9  C               0.0000000      1.3417305 *    4.0691805      2.7384410 *  
 10  C               1.3417305 *    0.0000000      4.9408909      3.3654078    
 11  H               4.0691805      4.9408909      0.0000000      1.7903155 *  
 12  H               2.7384410 *    3.3654078      1.7903155 *    0.0000000    
 13  H               4.8239518      5.3118204      2.4459522 *    3.0798174    
 14  H               4.7947425      4.6351852      4.2425979      3.7780268    
 15  H               3.2374002      2.9544267 *    3.7377010      2.5464671 *  
 16  H               4.2996636      5.3188134      3.9542431      4.4923420    
 17  H               4.8654422      5.8398509      2.8433630 *    3.9602311    
 18  H               4.9451127      6.1858029      2.6524933 *    3.9100782    
 19  H               5.2468975      6.5870398      4.6991670      5.3408228    
 20  H               4.4823625      5.7427210      4.8826576      5.2370236    
 21  H               2.1433766 *    3.2441960      4.2977804      3.8052886    
 22  H               2.1453109 *    2.6566707 *    4.2682301      3.5538211    
 23  H               1.0910008 *    2.0956615 *    4.0584629      2.7739035 *  
 24  H               2.1210992 *    1.0853449 *    5.5420079      3.8319945    
 25  H               2.1178948 *    1.0871302 *    5.3505561      3.8857274    

                    H              H              H              H         

  1  B               2.8538324 *    4.0234662      3.3347891      2.2560893 *  
  2  C               2.2287665 *    3.5155009      2.7735663 *    3.6434986    
  3  C               1.0894817 *    2.1191145 *    2.1185872 *    3.9413794    
  4  C               2.1009033 *    1.0854113 *    1.0862304 *    4.7308066    
  5  C               3.1969313      4.8784033      4.6714876      1.0945975 *  
  6  C               4.0874251      4.4648860      3.4001906      2.8344260 *  
  7  C               4.2612551      6.1086495      5.6366622      2.1545303 *  
  8  C               5.5060910      7.1481053      6.4792116      2.7076092 *  
  9  C               4.8239518      4.7947425      3.2374002      4.2996636    
 10  C               5.3118204      4.6351852      2.9544267 *    5.3188134    
 11  H               2.4459522 *    4.2425979      3.7377010      3.9542431    
 12  H               3.0798174      3.7780268      2.5464671 *    4.4923420    
 13  H               0.0000000      2.4324248 *    3.0757492      3.9115623    
 14  H               2.4324248 *    0.0000000      1.8615741 *    5.2829074    
 15  H               3.0757492      1.8615741 *    0.0000000      5.1504277    
 16  H               3.9115623      5.2829074      5.1504277      0.0000000    
 17  H               2.6575319 *    4.6679377      4.8355784      1.7881305 *  
 18  H               4.2326036      6.3003248      5.8630885      3.0839033    
 19  H               6.3190578      8.0396180      7.2772371      3.7789337    
 20  H               5.9001815      7.2866577      6.6038695      2.5459108 *  
 21  H               4.9068538      5.4859259      4.4982239      2.6410400 *  
 22  H               4.0531694      4.0175493      3.2190508      2.9322190 *  
 23  H               5.3304705      5.5815992      3.9578444      4.7385515    
 24  H               6.1031585      5.3185966      3.5287757      6.3294160    
 25  H               5.2190474      4.1609724      2.7262083 *    5.3472423    

                    H              H              H              H         

  1  B               2.2613141 *    2.8517055 *    4.0605188      3.4018826    
  2  C               2.8991299 *    3.1901419      4.9130533      4.7308666    
  3  C               3.0376057      4.2514784      6.1267083      5.6720601    
  4  C               4.1562699      5.4853025      7.1524025      6.4953988    
  5  C               1.0947340 *    2.2239207 *    3.5159553      2.7844783 *  
  6  C               3.6094399      4.0954893      4.5238931      3.4573311    
  7  C               2.1495900 *    1.0894434 *    2.1205146 *    2.1218200 *  
  8  C               3.3548560      2.0978126 *    1.0851513 *    1.0868904 *  
  9  C               4.8654422      4.9451127      5.2468975      4.4823625    
 10  C               5.8398509      6.1858029      6.5870398      5.7427210    
 11  H               2.8433630 *    2.6524933 *    4.6991670      4.8826576    
 12  H               3.9602311      3.9100782      5.3408228      5.2370236    
 13  H               2.6575319 *    4.2326036      6.3190578      5.9001815    
 14  H               4.6679377      6.3003248      8.0396180      7.2866577    
 15  H               4.8355784      5.8630885      7.2772371      6.6038695    
 16  H               1.7881305 *    3.0839033      3.7789337      2.5459108 *  
 17  H               0.0000000      2.4531074 *    4.2389717      3.7339094    
 18  H               2.4531074 *    0.0000000      2.4303895 *    3.0760445    
 19  H               4.2389717      2.4303895 *    0.0000000      1.8574459 *  
 20  H               3.7339094      3.0760445      1.8574459 *    0.0000000    
 21  H               3.8368926      4.0489288      3.9084712      2.6074693 *  
 22  H               3.8037950      4.8492434      5.3902309      4.0939557    
 23  H               5.2122559      4.7564265      4.8437851      4.4209740    
 24  H               6.7766811      6.9018264      7.2272133      6.5460698    
 25  H               5.9091425      6.6622928      7.1925495      6.1456453    

                    H              H              H              H         

  1  B               2.1905815 *    2.1707927 *    3.0039896      4.5536339    
  2  C               3.5881237      3.3067078      3.3349193      4.5959820    
  3  C               4.3080023      3.4067038      4.3886270      5.0362813    
  4  C               4.6714850      3.3719660      4.5623726      4.5239494    
  5  C               2.7964795 *    3.0756096      4.3506766      6.0612583    
  6  C               1.0994324 *    1.1016058 *    2.2094338 *    3.5085106    
  7  C               3.1553328      4.0701251      4.3566646      6.4840040    
  8  C               3.0531457      4.4310810      4.3956950      6.6672687    
  9  C               2.1433766 *    2.1453109 *    1.0910008 *    2.1210992 *  
 10  C               3.2441960      2.6566707 *    2.0956615 *    1.0853449 *  
 11  H               4.2977804      4.2682301      4.0584629      5.5420079    
 12  H               3.8052886      3.5538211      2.7739035 *    3.8319945    
 13  H               4.9068538      4.0531694      5.3304705      6.1031585    
 14  H               5.4859259      4.0175493      5.5815992      5.3185966    
 15  H               4.4982239      3.2190508      3.9578444      3.5287757    
 16  H               2.6410400 *    2.9322190 *    4.7385515      6.3294160    
 17  H               3.8368926      3.8037950      5.2122559      6.7766811    
 18  H               4.0489288      4.8492434      4.7564265      6.9018264    
 19  H               3.9084712      5.3902309      4.8437851      7.2272133    
 20  H               2.6074693 *    4.0939557      4.4209740      6.5460698    
 21  H               0.0000000      1.7520781 *    2.5555495 *    4.1523793    
 22  H               1.7520781 *    0.0000000      3.1012596      3.7384599    
 23  H               2.5555495 *    3.1012596      0.0000000      2.4308825 *  
 24  H               4.1523793      3.7384599      2.4308825 *    0.0000000    
 25  H               3.5541692      2.4591139 *    3.0735923      1.8572671 *  

                    H         

  1  B               3.9186085    
  2  C               4.2696884    
  3  C               4.2664628    
  4  C               3.5638650    
  5  C               5.2749102    
  6  C               2.7812569 *  
  7  C               6.0842879    
  8  C               6.4051515    
  9  C               2.1178948 *  
 10  C               1.0871302 *  
 11  H               5.3505561    
 12  H               3.8857274    
 13  H               5.2190474    
 14  H               4.1609724    
 15  H               2.7262083 *  
 16  H               5.3472423    
 17  H               5.9091425    
 18  H               6.6622928    
 19  H               7.1925495    
 20  H               6.1456453    
 21  H               3.5541692    
 22  H               2.4591139 *  
 23  H               3.0735923    
 24  H               1.8572671 *  
 25  H               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

 B         

   1   S    1    2068.882250    0.408026 (  0.001866) 
   1   S    2     310.649570    0.751576 (  0.014251) 
   1   S    3      70.683033    1.208381 (  0.069552) 
   1   S    4      19.861080    1.559450 (  0.232573) 
   1   S    5       6.299305    1.323639 (  0.467079) 
   1   S    6       2.127027    0.456207 (  0.363431) 

   2   L    7       4.727971   -0.297970 ( -0.130394)     0.741324 (  0.074598) 
   2   L    8       1.190338   -0.106227 ( -0.130789)     0.545585 (  0.307847) 
   2   L    9       0.359412    0.374150 (  1.130944)     0.294908 (  0.743457) 

   3   L   10       0.126751    0.151399 (  1.000000)     0.107803 (  1.000000) 

   4   D   11       0.600000    0.673247 (  1.000000) 

 C         

   5   S   12    3047.524880    0.536345 (  0.001835) 
   5   S   13     457.369518    0.989452 (  0.014037) 
   5   S   14     103.948685    1.597283 (  0.068843) 
   5   S   15      29.210155    2.079187 (  0.232184) 
   5   S   16       9.286663    1.774174 (  0.467941) 
   5   S   17       3.163927    0.612580 (  0.362312) 

   6   L   18       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
   6   L   19       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
   6   L   20       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

   7   L   21       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

   8   D   22       0.800000    1.113825 (  1.000000) 

 C         

   9   S   23    3047.524880    0.536345 (  0.001835) 
   9   S   24     457.369518    0.989452 (  0.014037) 
   9   S   25     103.948685    1.597283 (  0.068843) 
   9   S   26      29.210155    2.079187 (  0.232184) 
   9   S   27       9.286663    1.774174 (  0.467941) 
   9   S   28       3.163927    0.612580 (  0.362312) 

  10   L   29       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  10   L   30       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  10   L   31       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  11   L   32       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  12   D   33       0.800000    1.113825 (  1.000000) 

 C         

  13   S   34    3047.524880    0.536345 (  0.001835) 
  13   S   35     457.369518    0.989452 (  0.014037) 
  13   S   36     103.948685    1.597283 (  0.068843) 
  13   S   37      29.210155    2.079187 (  0.232184) 
  13   S   38       9.286663    1.774174 (  0.467941) 
  13   S   39       3.163927    0.612580 (  0.362312) 

  14   L   40       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  14   L   41       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  14   L   42       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  15   L   43       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  16   D   44       0.800000    1.113825 (  1.000000) 

 C         

  17   S   45    3047.524880    0.536345 (  0.001835) 
  17   S   46     457.369518    0.989452 (  0.014037) 
  17   S   47     103.948685    1.597283 (  0.068843) 
  17   S   48      29.210155    2.079187 (  0.232184) 
  17   S   49       9.286663    1.774174 (  0.467941) 
  17   S   50       3.163927    0.612580 (  0.362312) 

  18   L   51       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  18   L   52       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  18   L   53       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  19   L   54       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  20   D   55       0.800000    1.113825 (  1.000000) 

 C         

  21   S   56    3047.524880    0.536345 (  0.001835) 
  21   S   57     457.369518    0.989452 (  0.014037) 
  21   S   58     103.948685    1.597283 (  0.068843) 
  21   S   59      29.210155    2.079187 (  0.232184) 
  21   S   60       9.286663    1.774174 (  0.467941) 
  21   S   61       3.163927    0.612580 (  0.362312) 

  22   L   62       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  22   L   63       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  22   L   64       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  23   L   65       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  24   D   66       0.800000    1.113825 (  1.000000) 

 C         

  25   S   67    3047.524880    0.536345 (  0.001835) 
  25   S   68     457.369518    0.989452 (  0.014037) 
  25   S   69     103.948685    1.597283 (  0.068843) 
  25   S   70      29.210155    2.079187 (  0.232184) 
  25   S   71       9.286663    1.774174 (  0.467941) 
  25   S   72       3.163927    0.612580 (  0.362312) 

  26   L   73       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  26   L   74       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  26   L   75       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  27   L   76       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  28   D   77       0.800000    1.113825 (  1.000000) 

 C         

  29   S   78    3047.524880    0.536345 (  0.001835) 
  29   S   79     457.369518    0.989452 (  0.014037) 
  29   S   80     103.948685    1.597283 (  0.068843) 
  29   S   81      29.210155    2.079187 (  0.232184) 
  29   S   82       9.286663    1.774174 (  0.467941) 
  29   S   83       3.163927    0.612580 (  0.362312) 

  30   L   84       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  30   L   85       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  30   L   86       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  31   L   87       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  32   D   88       0.800000    1.113825 (  1.000000) 

 C         

  33   S   89    3047.524880    0.536345 (  0.001835) 
  33   S   90     457.369518    0.989452 (  0.014037) 
  33   S   91     103.948685    1.597283 (  0.068843) 
  33   S   92      29.210155    2.079187 (  0.232184) 
  33   S   93       9.286663    1.774174 (  0.467941) 
  33   S   94       3.163927    0.612580 (  0.362312) 

  34   L   95       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  34   L   96       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  34   L   97       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  35   L   98       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  36   D   99       0.800000    1.113825 (  1.000000) 

 C         

  37   S  100    3047.524880    0.536345 (  0.001835) 
  37   S  101     457.369518    0.989452 (  0.014037) 
  37   S  102     103.948685    1.597283 (  0.068843) 
  37   S  103      29.210155    2.079187 (  0.232184) 
  37   S  104       9.286663    1.774174 (  0.467941) 
  37   S  105       3.163927    0.612580 (  0.362312) 

  38   L  106       7.868272   -0.399556 ( -0.119332)     1.296082 (  0.068999) 
  38   L  107       1.881289   -0.184155 ( -0.160854)     0.993754 (  0.316424) 
  38   L  108       0.544249    0.516390 (  1.143456)     0.495953 (  0.744308) 

  39   L  109       0.168714    0.187618 (  1.000000)     0.154128 (  1.000000) 

  40   D  110       0.800000    1.113825 (  1.000000) 

 H         

  41   S  111      18.731137    0.214935 (  0.033495) 
  41   S  112       2.825394    0.364571 (  0.234727) 
  41   S  113       0.640122    0.415051 (  0.813757) 

  42   S  114       0.161278    0.181381 (  1.000000) 

 H         

  43   S  115      18.731137    0.214935 (  0.033495) 
  43   S  116       2.825394    0.364571 (  0.234727) 
  43   S  117       0.640122    0.415051 (  0.813757) 

  44   S  118       0.161278    0.181381 (  1.000000) 

 H         

  45   S  119      18.731137    0.214935 (  0.033495) 
  45   S  120       2.825394    0.364571 (  0.234727) 
  45   S  121       0.640122    0.415051 (  0.813757) 

  46   S  122       0.161278    0.181381 (  1.000000) 

 H         

  47   S  123      18.731137    0.214935 (  0.033495) 
  47   S  124       2.825394    0.364571 (  0.234727) 
  47   S  125       0.640122    0.415051 (  0.813757) 

  48   S  126       0.161278    0.181381 (  1.000000) 

 H         

  49   S  127      18.731137    0.214935 (  0.033495) 
  49   S  128       2.825394    0.364571 (  0.234727) 
  49   S  129       0.640122    0.415051 (  0.813757) 

  50   S  130       0.161278    0.181381 (  1.000000) 

 H         

  51   S  131      18.731137    0.214935 (  0.033495) 
  51   S  132       2.825394    0.364571 (  0.234727) 
  51   S  133       0.640122    0.415051 (  0.813757) 

  52   S  134       0.161278    0.181381 (  1.000000) 

 H         

  53   S  135      18.731137    0.214935 (  0.033495) 
  53   S  136       2.825394    0.364571 (  0.234727) 
  53   S  137       0.640122    0.415051 (  0.813757) 

  54   S  138       0.161278    0.181381 (  1.000000) 

 H         

  55   S  139      18.731137    0.214935 (  0.033495) 
  55   S  140       2.825394    0.364571 (  0.234727) 
  55   S  141       0.640122    0.415051 (  0.813757) 

  56   S  142       0.161278    0.181381 (  1.000000) 

 H         

  57   S  143      18.731137    0.214935 (  0.033495) 
  57   S  144       2.825394    0.364571 (  0.234727) 
  57   S  145       0.640122    0.415051 (  0.813757) 

  58   S  146       0.161278    0.181381 (  1.000000) 

 H         

  59   S  147      18.731137    0.214935 (  0.033495) 
  59   S  148       2.825394    0.364571 (  0.234727) 
  59   S  149       0.640122    0.415051 (  0.813757) 

  60   S  150       0.161278    0.181381 (  1.000000) 

 H         

  61   S  151      18.731137    0.214935 (  0.033495) 
  61   S  152       2.825394    0.364571 (  0.234727) 
  61   S  153       0.640122    0.415051 (  0.813757) 

  62   S  154       0.161278    0.181381 (  1.000000) 

 H         

  63   S  155      18.731137    0.214935 (  0.033495) 
  63   S  156       2.825394    0.364571 (  0.234727) 
  63   S  157       0.640122    0.415051 (  0.813757) 

  64   S  158       0.161278    0.181381 (  1.000000) 

 H         

  65   S  159      18.731137    0.214935 (  0.033495) 
  65   S  160       2.825394    0.364571 (  0.234727) 
  65   S  161       0.640122    0.415051 (  0.813757) 

  66   S  162       0.161278    0.181381 (  1.000000) 

 H         

  67   S  163      18.731137    0.214935 (  0.033495) 
  67   S  164       2.825394    0.364571 (  0.234727) 
  67   S  165       0.640122    0.415051 (  0.813757) 

  68   S  166       0.161278    0.181381 (  1.000000) 

 H         

  69   S  167      18.731137    0.214935 (  0.033495) 
  69   S  168       2.825394    0.364571 (  0.234727) 
  69   S  169       0.640122    0.415051 (  0.813757) 

  70   S  170       0.161278    0.181381 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =   70
 TOTAL NUMBER OF BASIS FUNCTIONS     =  180
 NUMBER OF ELECTRONS                 =   74
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   37
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   37
 TOTAL NUMBER OF ATOMS               =   25
 THE NUCLEAR REPULSION ENERGY IS      478.2455861529

     $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 =UNIQUE  
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =NONE    
     DFTTYP=B3LYP5  

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY=  3000000     TIMLIM=   180000.0 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


          ----------------   ------------------------------------
          DFT CODE OPTIONS   PROGRAM WRITTEN BY ALEX A. GRANOVSKY
          ----------------   ------------------------------------
          NRAD   =   63      LMAX   =  29 ( 302 POINTS PER SHELL)
          ANGPRN =    T      RADPRN =   T
          KAP    =   5.000
          CUTOFF = 1.0E-10   CUTAO  = 1.0E-10
          CUTWGT = 1.0E-20   CUTORB = 1.0E-15
          CUTGG1 = 1.0E-13   CUTGG2 = 1.0E-13
          CUTGG3 = 1.0E-13   CUTGG4 = 1.0E-30
          B3LYP  =  NWCHEM  



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

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

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

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

     ------------------------------------------
     THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
     ------------------------------------------

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   = 180

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

 CPU        TIME:   STEP =      0.13 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.18 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     69.44%,  TOTAL =     121.53%


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

 OBTAINING INITIAL HESSIAN, HESS=GUESS   
 DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)=  0.3333

          PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
          METHOD =QA                  UPHESS =BFGS    
          NNEG   =         0          NFRZ   =         0
          NSTEP  =        20          IFOLOW =         1
          HESS   =GUESS               RESTAR =         F
          IHREP  =         0          HSSEND =         T
          NPRT   =        -2          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  = 5.000E-02
          ITBMAT =        10          STPT   =         F
          STSTEP = 1.000E-02          PROJCT=          T
          MAXDII =        20          NSKIP  =         2
1NSERCH=   0


 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 B           5.0  -0.3436700000  -0.2338570000  -0.1135100000
 C           6.0   0.3618500000  -1.0771440000   1.0195770000
 C           6.0   1.1697900000  -1.9969800000   0.1265590000
 C           6.0   2.4126800000  -1.7268600000  -0.3088480000
 C           6.0  -1.6684430000  -0.7915600000  -0.7807930000
 C           6.0   0.2458740000   1.1455040000  -0.6387660000
 C           6.0  -2.6721530000  -0.2973640000   0.2361120000
 C           6.0  -3.3119140000   0.8827000000   0.1653780000
 C           6.0   1.1726510000   1.8711460000   0.2892170000
 C           6.0   2.4776890000   2.0877570000   0.0651720000
 H           1.0  -0.3293980000  -1.6640180000   1.6326060000
 H           1.0   1.0244640000  -0.4929730000   1.6632770000
 H           1.0   0.6709690000  -2.8988230000  -0.2267500000
 H           1.0   2.9309860000  -2.4055130000  -0.9788530000
 H           1.0   2.9348180000  -0.8306370000   0.0137240000
 H           1.0  -1.8757390000  -0.3593700000  -1.7648580000
 H           1.0  -1.7057860000  -1.8837300000  -0.8456990000
 H           1.0  -2.8231110000  -0.9226910000   1.1153530000
 H           1.0  -3.9894130000   1.2031590000   0.9501420000
 H           1.0  -3.1885040000   1.5397020000  -0.6916220000
 H           1.0  -0.6022930000   1.7905000000  -0.9095880000
 H           1.0   0.7575870000   0.9181380000  -1.5874440000
 H           1.0   0.7363430000   2.2304700000   1.2223860000
 H           1.0   3.0980240000   2.6083240000   0.7877840000
 H           1.0   2.9512580000   1.7535530000  -0.8545520000
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.13 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.13 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     96.15%,  TOTAL =     110.89%

          -------------
          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    233250 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    37 ORBITALS ARE OCCUPIED (   10 CORE ORBITALS).
    11=A       12=A       13=A       14=A       15=A       16=A       17=A   
    18=A       19=A       20=A       21=A       22=A       23=A       24=A   
    25=A       26=A       27=A       28=A       29=A       30=A       31=A   
    32=A       33=A       34=A       35=A       36=A       37=A       38=A   
    39=A       40=A       41=A       42=A       43=A       44=A       45=A   
    46=A       47=A   
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =      0.28 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.33 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     85.23%,  TOTAL =      97.66%
