This job is running on host cammsg4
Tue Dec  5 15:47:26 MET 1995
----- GAMESS execution script -----
1         ******************************************************
          *            GAMESS VERSION = 26 JUL 1995            *
          *             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)        *
          *************** SILICON GRAPHICS VERSION *************

 EXECUTION OF GAMESS BEGUN Tue Dec  5 15:47:27 1995

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE COORD=ZMT $END                              
 INPUT CARD> $SYSTEM TIMLIM=1 MEMORY=100000 $END                                            
 INPUT CARD> $BASIS  GBASIS=STO NGAUSS=2 $END                                               
 INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
 INPUT CARD> $DATA                                                                          
 INPUT CARD>test                                                                            
 INPUT CARD>c1                                                                              
 INPUT CARD>C                                                                               
 INPUT CARD>C   1 cc1                                                                       
 INPUT CARD>N   1 nc2        2 ncc3                                                         
 INPUT CARD>H   1 hc4        3 hcn5         2 dih6                                          
 INPUT CARD>H   1 hc7        3 hcn8         2 dih9                                          
 INPUT CARD>H   3 hn10       1 hnc11        2 dih12                                         
 INPUT CARD>H   3 hn13       1 hnc14        2 dih15                                         
 INPUT CARD>O   2 oc16       1 occ17        3 dih18                                         
 INPUT CARD>H   2 hc19       8 hco20        3 dih21                                         
 INPUT CARD>H   2 hc22       8 hco23        3 dih24                                         
 INPUT CARD>H   3 hn25       1 hnc26        2 dih27                                         
 INPUT CARD>                                                                                
 INPUT CARD>cc1=2.663517                                                                    
 INPUT CARD>nc2=1.508635                                                                    
 INPUT CARD>ncc3=88.821                                                                     
 INPUT CARD>hc4=1.072808                                                                    
 INPUT CARD>hcn5=112.160                                                                    
 INPUT CARD>dih6=113.474                                                                    
 INPUT CARD>hc7=1.072808                                                                    
 INPUT CARD>hcn8=112.160                                                                    
 INPUT CARD>dih9=-113.474                                                                   
 INPUT CARD>hn10=1.009329                                                                   
 INPUT CARD>hnc11=111.847                                                                   
 INPUT CARD>dih12=120.034                                                                   
 INPUT CARD>hn13=1.009329                                                                   
 INPUT CARD>hnc14=111.847                                                                   
 INPUT CARD>dih15=-120.034                                                                  
 INPUT CARD>oc16=1.201600                                                                   
 INPUT CARD>occ17=97.496                                                                    
 INPUT CARD>dih18=0.000                                                                     
 INPUT CARD>hc19=1.328258                                                                   
 INPUT CARD>hco20=112.109                                                                   
 INPUT CARD>dih21=0.000                                                                     
 INPUT CARD>hc22=1.078644                                                                   
 INPUT CARD>hco23=127.144                                                                   
 INPUT CARD>dih24=180.000                                                                   
 INPUT CARD>hn25=1.023688                                                                   
 INPUT CARD>hnc26=109.570                                                                   
 INPUT CARD>dih27=0.000                                                                     
 INPUT CARD>                                                                                
 INPUT CARD> $END                                                                           
     100000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=STO          IGAUSS=       2      POLAR=NONE    
     NDFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F


     RUN TITLE
     ---------
 test                                                                            

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

 YOUR FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.6635170
 N      1   1.5086350  2   88.8210
 H      1   1.0728080  3  112.1600  2  113.4740  0
 H      1   1.0728080  3  112.1600  2 -113.4740  0
 H      3   1.0093290  1  111.8470  2  120.0340  0
 H      3   1.0093290  1  111.8470  2 -120.0340  0
 O      2   1.2016000  1   97.4960  3    0.0000  0
 H      2   1.3282580  8  112.1090  3    0.0000  0
 H      2   1.0786440  8  127.1440  3  180.0000  0
 H      3   1.0236880  1  109.5700  2    0.0000  0

 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 IXX=    36.983   IYY=   122.146   IZZ=   153.130

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0    -2.4085648763       -1.5622269855        0.0000000000
 C           6.0     2.6078861181       -1.1505202947        0.0000000000
 N           7.0    -2.5832454759        1.2833232379        0.0000000000
 H           1.0    -3.1082010051       -2.3713062207        1.7221784799
 H           1.0    -3.1082010051       -2.3713062207       -1.7221784799
 H           1.0    -3.5111653645        1.9374797408       -1.5326604214
 H           1.0    -3.5111653645        1.9374797408        1.5326604214
 O           8.0     2.7189743298        1.1174554641        0.0000000000
 H           1.0     0.2389743811       -1.9803253095        0.0000000000
 H           1.0     4.1705308309       -2.4593281389        0.0000000000
 H           1.0    -0.8036327148        2.0417619449        0.0000000000

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.6635170 *    1.5086350 *    1.0728080 *    1.0728080 *    2.1042847 *    2.1042847 *  
  2  C               2.6635170 *    0.0000000      3.0339648      3.2245036      3.2245036      3.7166022      3.7166022    
  3  N               1.5086350 *    3.0339648      0.0000000      2.1558887 *    2.1558887 *    1.0093290 *    1.0093290 *  
  4  H               1.0728080 *    3.2245036      2.1558887 *    0.0000000      1.8226753 *    2.8654835 *    2.2922560 *  
  5  H               1.0728080 *    3.2245036      2.1558887 *    1.8226753 *    0.0000000      2.2922560 *    2.8654835 *  
  6  H               2.1042847 *    3.7166022      1.0093290 *    2.8654835 *    2.2922560 *    0.0000000      1.6220981 *  
  7  H               2.1042847 *    3.7166022      1.0093290 *    2.2922560 *    2.8654835 *    1.6220981 *    0.0000000    
  8  O               3.0615708      1.2016000 *    2.8071867 *    3.7077668      3.7077668      3.4227636      3.4227636    
  9  H               1.4183797 *    1.3282580 *    2.2832221 *    2.0026648 *    2.0026648 *    2.9823161 *    2.9823161 *  
 10  H               3.5137246      1.0786440 *    4.0860206      3.9583584      3.9583584      4.7534559      4.7534559    
 11  H               2.0877061 *    2.4724035 *    1.0236880 *    2.7877198 *    2.7877198 *    1.6473192 *    1.6473192 *  

                    O              H              H              H         

  1  C               3.0615708      1.4183797 *    3.5137246      2.0877061 *  
  2  C               1.2016000 *    1.3282580 *    1.0786440 *    2.4724035 *  
  3  N               2.8071867 *    2.2832221 *    4.0860206      1.0236880 *  
  4  H               3.7077668      2.0026648 *    3.9583584      2.7877198 *  
  5  H               3.7077668      2.0026648 *    3.9583584      2.7877198 *  
  6  H               3.4227636      2.9823161 *    4.7534559      1.6473192 *  
  7  H               3.4227636      2.9823161 *    4.7534559      1.6473192 *  
  8  O               0.0000000      2.0998834 *    2.0426788 *    1.9271864 *  
  9  H               2.0998834 *    0.0000000      2.0958746 *    2.1987436 *  
 10  H               2.0426788 *    2.0958746 *    0.0000000      3.5499123    
 11  H               1.9271864 *    2.1987436 *    3.5499123      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         

   1   S    1      27.385033    3.669807 (  0.430128) 
   1   S    2       4.874522    1.587353 (  0.678914) 

   2   L    3       1.136748    0.038816 (  0.049472)     0.855856 (  0.511541) 
   2   L    4       0.288309    0.270261 (  0.963782)     0.184542 (  0.612820) 

 C         

   3   S    5      27.385033    3.669807 (  0.430128) 
   3   S    6       4.874522    1.587353 (  0.678914) 

   4   L    7       1.136748    0.038816 (  0.049472)     0.855856 (  0.511541) 
   4   L    8       0.288309    0.270261 (  0.963782)     0.184542 (  0.612820) 

 N         

   5   S    9      37.896475    4.682280 (  0.430128) 
   5   S   10       6.745554    2.025292 (  0.678914) 

   6   L   11       1.461089    0.046857 (  0.049472)     1.171294 (  0.511541) 
   6   L   12       0.370571    0.326244 (  0.963782)     0.252558 (  0.612820) 

 H         

   7   S   13       1.309756    0.375320 (  0.430128) 
   7   S   14       0.233136    0.162342 (  0.678914) 

 H         

   8   S   15       1.309756    0.375320 (  0.430128) 
   8   S   16       0.233136    0.162342 (  0.678914) 

 H         

   9   S   17       1.309756    0.375320 (  0.430128) 
   9   S   18       0.233136    0.162342 (  0.678914) 

 H         

  10   S   19       1.309756    0.375320 (  0.430128) 
  10   S   20       0.233136    0.162342 (  0.678914) 

 O         

  11   S   21      49.980971    5.762512 (  0.430128) 
  11   S   22       8.896588    2.492540 (  0.678914) 

  12   L   23       1.945237    0.058076 (  0.049472)     1.675081 (  0.511541) 
  12   L   24       0.493363    0.404356 (  0.963782)     0.361187 (  0.612820) 

 H         

  13   S   25       1.309756    0.375320 (  0.430128) 
  13   S   26       0.233136    0.162342 (  0.678914) 

 H         

  14   S   27       1.309756    0.375320 (  0.430128) 
  14   S   28       0.233136    0.162342 (  0.678914) 

 H         

  15   S   29       1.309756    0.375320 (  0.430128) 
  15   S   30       0.233136    0.162342 (  0.678914) 

 TOTAL NUMBER OF SHELLS              =   15
 TOTAL NUMBER OF BASIS FUNCTIONS     =   27
 NUMBER OF ELECTRONS                 =   34
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   17
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   17
 TOTAL NUMBER OF ATOMS               =   11
 THE NUCLEAR REPULSION ENERGY IS      125.5495006796

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =  27

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

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY=  100000     TIMLIM=       60.0 SEC.
     COREFL=       F     PTIME =       F     XDR   =       F
     BALTYP=NXTVAL  

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

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

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

   --- ENCODED Z MATRIX ---
 COORD  TYPE   I   J   K   L   M   N
   1      1    2   1
   2      1    3   1
   3      2    3   1   2
   4      1    4   1
   5      2    4   1   3
   6      3    4   1   3   2
   7      1    5   1
   8      2    5   1   3
   9      3    5   1   3   2
  10      1    6   3
  11      2    6   3   1
  12      3    6   3   1   2
  13      1    7   3
  14      2    7   3   1
  15      3    7   3   1   2
  16      1    8   2
  17      2    8   2   1
  18      3    8   2   1   3
  19      1    9   2
  20      2    9   2   8
  21      3    9   2   8   3
  22      1   10   2
  23      2   10   2   8
  24      3   10   2   8   3
  25      1   11   3
  26      2   11   3   1
  27      3   11   3   1   2

 THE DETERMINANT OF THE G MATRIX IS 10**-15
 ..... DONE SETTING UP THE RUN .....

        STEP CPU TIME =    0.48  TOTAL CPU TIME =       0.5   (   0.0 MIN) IS  3.68 PERCENT OF REAL TIME OF      13.0


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

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.2745577359  -0.8266949789   0.0000000000
 C           6.0   1.3800340023  -0.6088291647   0.0000000000
 N           7.0  -1.3669947351   0.6791054609   0.0000000000
 H           1.0  -1.6447892580  -1.2548413030   0.9113376707
 H           1.0  -1.6447892580  -1.2548413030  -0.9113376707
 H           1.0  -1.8580288292   1.0252701997  -0.8110490258
 H           1.0  -1.8580288292   1.0252701997   0.8110490258
 O           8.0   1.4388193566   0.5913320087   0.0000000000
 H           1.0   0.1264598056  -1.0479430999   0.0000000000
 H           1.0   2.2069500329  -1.3014204995   0.0000000000
 H           1.0  -0.4252641494   1.0804539696   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.6635170
 N      1   1.5086350  2    88.8210000
 H      1   1.0728080  3   112.1600000  2   113.4740000  0
 H      1   1.0728080  3   112.1600000  2  -113.4740000  0
 H      3   1.0093290  1   111.8470000  2   120.0340000  0
 H      3   1.0093290  1   111.8470000  2  -120.0340000  0
 O      2   1.2016000  1    97.4960000  3     0.0000000  0
 H      2   1.3282580  8   112.1090000  3     0.0000000  0
 H      2   1.0786440  8   127.1440000  3   180.0000000  0
 H      3   1.0236880  1   109.5700000  2     0.0000000  0

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =       0.6   (   0.0 MIN) IS  3.90 PERCENT OF REAL TIME OF      16.0

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES     14039 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.  ALPHA SET(S).
    17 ORBITALS ARE OCCUPIED (    4 CORE ORBITALS).
     5=A        6=A        7=A        8=A        9=A       10=A   
    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   

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BETA SET(S).
    17 ORBITALS ARE OCCUPIED (    4 CORE ORBITALS).
     5=A        6=A        7=A        8=A        9=A       10=A   
    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   
 ...... END OF INITIAL ORBITAL SELECTION ......

        STEP CPU TIME =    0.19  TOTAL CPU TIME =       0.8   (   0.0 MIN) IS  4.08 PERCENT OF REAL TIME OF      20.0

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

 THE -PK- OPTION IS ON, CREATING -P- AND -K- SUPERMATRICES.
 STORING   10000 INTEGRALS/RECORD ON DISK, USING 20 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   54521 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:       373 INTEGRALS, T=        0.02
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =  107
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  829
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC = 1226
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 4056
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC = 6098
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC = 8513
 II,JST,KST,LST = 10  1  1  1 NREC =         2 INTLOC = 1424
 II,JST,KST,LST = 11  1  1  1 NREC =         2 INTLOC = 4813
 II,JST,KST,LST = 12  1  1  1 NREC =         2 INTLOC = 7801
 II,JST,KST,LST = 13  1  1  1 NREC =         4 INTLOC = 4996
 II,JST,KST,LST = 14  1  1  1 NREC =         5 INTLOC = 1060
 II,JST,KST,LST = 15  1  1  1 NREC =         5 INTLOC = 7867
 SCHWARZ INEQUALITY TEST SKIPPED       821 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55534
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.25  TOTAL CPU TIME =       2.1   (   0.0 MIN) IS  7.38 PERCENT OF REAL TIME OF      28.0

          -------------------
          UHF SCF CALCULATION
          -------------------

     NUCLEAR ENERGY =       125.5495006796
     MAXIT = 30     NPUNCH=  2     MULT=  1
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  SOSCF=F
     DENSITY CONV=  1.00E-05
     MEMORY REQUIRED FOR UHF/ROHF STEP=     38448 WORDS.

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  -199.654252840  -199.654252840   0.743543340   0.778574802
          * * *   INITIATING DIIS PROCEDURE   * * *
   2  1  -200.093042114    -0.438789275   0.126374183   0.077523279
   3  2  -200.115419285    -0.022377171   0.054152896   0.024885900
   4  3  -200.117629532    -0.002210247   0.020296399   0.012532851
   5  4  -200.117952196    -0.000322664   0.004320065   0.002649305
   6  5  -200.117978583    -0.000026387   0.002393809   0.000850328
   7  6  -200.117982310    -0.000003727   0.000677051   0.000211169
   8  7  -200.117982533    -0.000000223   0.000133960   0.000033321
   9  8  -200.117982543    -0.000000010   0.000012188   0.000006249
  10  9  -200.117982543     0.000000000   0.000005106   0.000001577
  11 10  -200.117982543     0.000000000   0.000001064   0.000000416

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

 FINAL ENERGY IS     -200.1179825432 AFTER  11 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------

  ----- ALPHA SET ----- 

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

                      1          2          3          4          5          6          7          8          9         10
                  -19.4914   -15.0735   -10.5345   -10.5242    -1.2675    -1.2081    -0.8291    -0.7392    -0.7325    -0.6380
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.000002   0.001220   0.980224  -0.046872  -0.054936   0.006545  -0.219063   0.000000  -0.004019   0.015018
    2  C      S  -0.000070  -0.010168   0.075434  -0.000567   0.109724  -0.014616   0.541157   0.000000   0.014018  -0.041892
    3  C      X  -0.000013   0.000666  -0.003514   0.002235  -0.009400   0.005688  -0.049045   0.000000   0.103423   0.077922
    4  C      Y   0.000164  -0.008740   0.000533  -0.000882   0.051462  -0.007386   0.035485   0.000000   0.013570  -0.026375
    5  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.104018   0.000000   0.000000
    6  C    2 S   0.001586  -0.000025   0.046064   0.981603  -0.018614  -0.135576  -0.017576   0.000000   0.013364  -0.206046
    7  C      S  -0.015903   0.000079   0.006372   0.067892   0.036706   0.275562   0.042484   0.000000  -0.031311   0.555201
    8  C      X  -0.000528  -0.000105  -0.001817   0.003065  -0.001963   0.014290  -0.024357   0.000000  -0.058353   0.078576
    9  C      Y  -0.015130   0.000382  -0.001125   0.003464   0.020407   0.160313  -0.014204   0.000000  -0.022749  -0.176127
   10  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.003432   0.000000   0.000000
   11  N    3 S  -0.000105   0.983441   0.002091  -0.000175  -0.254322   0.039831   0.022350   0.000000  -0.009547   0.000033
   12  N      S   0.001188   0.071314  -0.011511   0.000963   0.747667  -0.123019  -0.064314   0.000000   0.037800   0.002706
   13  N      X   0.000951  -0.000371  -0.000212   0.000212  -0.015146   0.014544   0.012369   0.000000   0.632202   0.021304
   14  N      Y   0.000438   0.001854   0.009658  -0.000205   0.042229  -0.009301  -0.410301   0.000000   0.021170   0.094758
   15  N      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.622956   0.000000   0.000000
   16  H    4 S   0.000014   0.001088  -0.017084   0.000622   0.020114  -0.002790   0.196524   0.062843  -0.024352  -0.027516
   17  H    5 S   0.000014   0.001088  -0.017084   0.000622   0.020114  -0.002790   0.196524  -0.062843  -0.024352  -0.027516
   18  H    6 S   0.000052  -0.014520  -0.000128   0.000018   0.135352  -0.025813  -0.101566  -0.373029  -0.211012   0.016936
   19  H    7 S   0.000052  -0.014520  -0.000128   0.000018   0.135352  -0.025813  -0.101566   0.373029  -0.211012   0.016936
   20  O    8 S   0.986103  -0.000245   0.000041   0.001201  -0.034322  -0.252783   0.012637   0.000000   0.011472   0.115894
   21  O      S   0.055918   0.000754  -0.000643  -0.014545   0.101578   0.762423  -0.044498   0.000000  -0.035295  -0.437861
   22  O      X  -0.000828  -0.000958   0.000064  -0.000301  -0.007869  -0.014891  -0.003941   0.000000  -0.079904   0.043131
   23  O      Y  -0.011127   0.000470   0.000334   0.006014  -0.019614  -0.158184  -0.011959   0.000000   0.043724  -0.200823
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.003443   0.000000   0.000000
   25  H    9 S   0.000941   0.000897  -0.012358  -0.012112   0.013506   0.024058   0.096238   0.000000   0.050438   0.172343
   26  H   10 S   0.000202   0.000090  -0.001038  -0.016037   0.004220   0.035372   0.011622   0.000000  -0.024495   0.359451
   27  H   11 S  -0.002647  -0.014308  -0.000288  -0.001009   0.119209   0.015440  -0.093873   0.000000   0.400673  -0.013444

                     11         12         13         14         15         16         17         18         19         20
                   -0.5575    -0.4889    -0.4618    -0.4086    -0.3180    -0.2865    -0.0551     0.4551     0.5347     0.5889
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.070039  -0.017688   0.000000  -0.000239   0.000000  -0.042424  -0.081492   0.000000   0.021812   0.000000
    2  C      S   0.183479   0.039978   0.000000   0.006850   0.000000   0.161118   0.322136   0.000000  -0.072269   0.000000
    3  C      X  -0.045786  -0.219179   0.000000   0.152671   0.000000   0.474732   0.615059   0.000000   0.040535   0.000000
    4  C      Y  -0.359528  -0.049984   0.000000   0.018243   0.000000  -0.054885  -0.080871   0.000000  -0.315757   0.000000
    5  C      Z   0.000000   0.000000   0.514401   0.000000  -0.011620   0.000000   0.000000   0.011885   0.000000   0.258448
    6  C    2 S   0.010060   0.034526   0.000000   0.031568   0.000000   0.038148   0.095382   0.000000   0.005125   0.000000
    7  C      S  -0.026039  -0.115004   0.000000  -0.071761   0.000000  -0.117420  -0.399483   0.000000  -0.030751   0.000000
    8  C      X  -0.088161   0.446522   0.000000  -0.074069   0.000000   0.078065   0.437599   0.000000  -0.019383   0.000000
    9  C      Y  -0.012671  -0.076801   0.000000  -0.423307   0.000000   0.101904   0.199295   0.000000  -0.020070   0.000000
   10  C      Z   0.000000   0.000000   0.016842   0.000000   0.557053   0.000000   0.000000   0.858718   0.000000  -0.015215
   11  N    3 S   0.062000  -0.007131   0.000000   0.009999   0.000000  -0.005182   0.022228   0.000000  -0.250306   0.000000
   12  N      S  -0.246358   0.031536   0.000000  -0.048655   0.000000   0.032584  -0.107707   0.000000   1.358829   0.000000
   13  N      X  -0.011102   0.162883   0.000000  -0.114500   0.000000   0.044242  -0.075092   0.000000  -0.247954   0.000000
   14  N      Y   0.586097   0.059183   0.000000  -0.041635   0.000000   0.097182   0.018686   0.000000   0.308902   0.000000
   15  N      Z   0.000000   0.000000  -0.146380   0.000000   0.000627   0.000000   0.000000   0.008321   0.000000   0.963481
   16  H    4 S   0.251724   0.116261   0.449573  -0.063615  -0.015609  -0.086268  -0.069108  -0.018774  -0.018690  -0.235434
   17  H    5 S   0.251724   0.116261  -0.449573  -0.063615   0.015609  -0.086268  -0.069108   0.018774  -0.018690   0.235434
   18  H    6 S   0.101084  -0.055007   0.128137   0.033597   0.000786   0.037994   0.078321   0.007924  -0.788187   0.843892
   19  H    7 S   0.101084  -0.055007  -0.128137   0.033597  -0.000786   0.037994   0.078321  -0.007924  -0.788187  -0.843892
   20  O    8 S  -0.005527  -0.034919   0.000000  -0.101893   0.000000  -0.004253  -0.006894   0.000000  -0.016616   0.000000
   21  O      S   0.024412   0.146865   0.000000   0.456274   0.000000   0.008810   0.026601   0.000000   0.074639   0.000000
   22  O      X  -0.075566   0.399669   0.000000  -0.032232   0.000000   0.706022  -0.518149   0.000000  -0.091079   0.000000
   23  O      Y   0.040198   0.131986   0.000000   0.652202   0.000000  -0.064279  -0.087056   0.000000   0.000854   0.000000
   24  O      Z   0.000000   0.000000   0.013330   0.000000   0.718948   0.000000   0.000000  -0.728879   0.000000   0.008102
   25  H    9 S   0.091918  -0.294996   0.000000   0.194526   0.000000   0.263726  -0.134768   0.000000   0.000145   0.000000
   26  H   10 S  -0.056431   0.265152   0.000000   0.180882   0.000000  -0.215897   0.330981   0.000000   0.025191   0.000000
   27  H   11 S   0.113958   0.088011   0.000000  -0.008863   0.000000  -0.149621  -0.037229   0.000000  -0.474646   0.000000

                     21         22         23         24         25         26         27
                    0.6222     0.6579     0.8071     0.8242     0.9060     0.9364     1.1948
                     A          A          A          A          A          A          A   
    1  C    1 S  -0.113109  -0.171088   0.018545  -0.192215   0.000000   0.106455  -0.004726
    2  C      S   0.538161   0.785933  -0.143415   0.988629   0.000000  -0.526086   0.034012
    3  C      X  -0.237421  -0.192492   0.586331  -0.219647   0.000000  -0.349764   0.002323
    4  C      Y   0.227625   0.761522   0.411638  -0.629400   0.000000   0.145215  -0.048916
    5  C      Z   0.000000   0.000000   0.000000   0.000000   1.141416   0.000000   0.000000
    6  C    2 S   0.034858   0.005906  -0.191513  -0.134101   0.000000  -0.024388  -0.115561
    7  C      S  -0.156058  -0.031843   0.969130   0.676283   0.000000   0.162357   0.641372
    8  C      X   0.154626  -0.060448   0.183055   0.226841   0.000000   0.978011  -0.202046
    9  C      Y   0.115821  -0.010244  -0.266128  -0.214918   0.000000   0.116440   1.206034
   10  C      Z   0.000000   0.000000   0.000000   0.000000  -0.019327   0.000000   0.000000
   11  N    3 S   0.071028   0.035453   0.016321   0.005266   0.000000  -0.019977  -0.008425
   12  N      S  -0.368544  -0.163655  -0.089023  -0.026398   0.000000   0.108886   0.051275
   13  N      X  -0.833889   0.357925  -0.307102   0.173623   0.000000   0.154320   0.030659
   14  N      Y   0.224720   0.844147   0.163045  -0.107508   0.000000  -0.000733   0.005346
   15  N      Z   0.000000   0.000000   0.000000   0.000000  -0.380412   0.000000   0.000000
   16  H    4 S  -0.309170  -0.203818   0.405806  -0.721069  -0.830061   0.141297  -0.019274
   17  H    5 S  -0.309170  -0.203818   0.405806  -0.721069   0.830061   0.141297  -0.019274
   18  H    6 S  -0.341292  -0.009218  -0.147557   0.131359  -0.235676   0.017421  -0.000646
   19  H    7 S  -0.341292  -0.009218  -0.147557   0.131359   0.235676   0.017421  -0.000646
   20  O    8 S   0.024762  -0.017435   0.036407   0.017811   0.000000   0.025806   0.148406
   21  O      S  -0.111521   0.078233  -0.192109  -0.098060   0.000000  -0.149382  -0.889234
   22  O      X   0.103852  -0.079367  -0.035414  -0.092018   0.000000  -0.288094   0.091852
   23  O      Y  -0.034080   0.012339   0.218868   0.149594   0.000000   0.210436   0.912147
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.008408   0.000000   0.000000
   25  H    9 S   0.261217  -0.053267  -0.678700  -0.360247   0.000000   0.966619  -0.105134
   26  H   10 S   0.043241   0.062379  -0.770546  -0.614836   0.000000  -0.645190   0.350595
   27  H   11 S   0.935900  -0.609923   0.225164  -0.080334   0.000000  -0.189121  -0.076790

  ----- BETA SET ----- 

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

                      1          2          3          4          5          6          7          8          9         10
                  -19.4914   -15.0735   -10.5345   -10.5242    -1.2675    -1.2081    -0.8291    -0.7392    -0.7325    -0.6380
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.000002   0.001220   0.980224  -0.046872  -0.054936   0.006545  -0.219063   0.000000  -0.004019   0.015018
    2  C      S  -0.000070  -0.010168   0.075434  -0.000567   0.109724  -0.014616   0.541157   0.000000   0.014018  -0.041892
    3  C      X  -0.000013   0.000666  -0.003514   0.002235  -0.009400   0.005688  -0.049045   0.000000   0.103423   0.077922
    4  C      Y   0.000164  -0.008740   0.000533  -0.000882   0.051462  -0.007386   0.035485   0.000000   0.013570  -0.026375
    5  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.104018   0.000000   0.000000
    6  C    2 S   0.001586  -0.000025   0.046064   0.981603  -0.018614  -0.135576  -0.017576   0.000000   0.013364  -0.206046
    7  C      S  -0.015903   0.000079   0.006372   0.067892   0.036706   0.275562   0.042484   0.000000  -0.031311   0.555201
    8  C      X  -0.000528  -0.000105  -0.001817   0.003065  -0.001963   0.014290  -0.024357   0.000000  -0.058353   0.078576
    9  C      Y  -0.015130   0.000382  -0.001125   0.003464   0.020407   0.160313  -0.014204   0.000000  -0.022749  -0.176127
   10  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.003432   0.000000   0.000000
   11  N    3 S  -0.000105   0.983441   0.002091  -0.000175  -0.254322   0.039831   0.022350   0.000000  -0.009547   0.000033
   12  N      S   0.001188   0.071314  -0.011511   0.000963   0.747667  -0.123019  -0.064314   0.000000   0.037800   0.002706
   13  N      X   0.000951  -0.000371  -0.000212   0.000212  -0.015146   0.014544   0.012369   0.000000   0.632202   0.021304
   14  N      Y   0.000438   0.001854   0.009658  -0.000205   0.042229  -0.009301  -0.410301   0.000000   0.021170   0.094758
   15  N      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.622956   0.000000   0.000000
   16  H    4 S   0.000014   0.001088  -0.017084   0.000622   0.020114  -0.002790   0.196524   0.062843  -0.024352  -0.027516
   17  H    5 S   0.000014   0.001088  -0.017084   0.000622   0.020114  -0.002790   0.196524  -0.062843  -0.024352  -0.027516
   18  H    6 S   0.000052  -0.014520  -0.000128   0.000018   0.135352  -0.025813  -0.101566  -0.373029  -0.211012   0.016936
   19  H    7 S   0.000052  -0.014520  -0.000128   0.000018   0.135352  -0.025813  -0.101566   0.373029  -0.211012   0.016936
   20  O    8 S   0.986103  -0.000245   0.000041   0.001201  -0.034322  -0.252783   0.012637   0.000000   0.011472   0.115894
   21  O      S   0.055918   0.000754  -0.000643  -0.014545   0.101578   0.762423  -0.044498   0.000000  -0.035295  -0.437861
   22  O      X  -0.000828  -0.000958   0.000064  -0.000301  -0.007869  -0.014891  -0.003941   0.000000  -0.079904   0.043131
   23  O      Y  -0.011127   0.000470   0.000334   0.006014  -0.019614  -0.158184  -0.011959   0.000000   0.043724  -0.200823
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.003443   0.000000   0.000000
   25  H    9 S   0.000941   0.000897  -0.012358  -0.012112   0.013506   0.024058   0.096238   0.000000   0.050438   0.172343
   26  H   10 S   0.000202   0.000090  -0.001038  -0.016037   0.004220   0.035372   0.011622   0.000000  -0.024495   0.359451
   27  H   11 S  -0.002647  -0.014308  -0.000288  -0.001009   0.119209   0.015440  -0.093873   0.000000   0.400673  -0.013444

                     11         12         13         14         15         16         17         18         19         20
                   -0.5575    -0.4889    -0.4618    -0.4086    -0.3180    -0.2865    -0.0551     0.4551     0.5347     0.5889
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.070039  -0.017688   0.000000  -0.000239   0.000000  -0.042424  -0.081492   0.000000   0.021812   0.000000
    2  C      S   0.183479   0.039978   0.000000   0.006850   0.000000   0.161118   0.322136   0.000000  -0.072269   0.000000
    3  C      X  -0.045786  -0.219179   0.000000   0.152671   0.000000   0.474732   0.615059   0.000000   0.040535   0.000000
    4  C      Y  -0.359528  -0.049984   0.000000   0.018243   0.000000  -0.054885  -0.080871   0.000000  -0.315757   0.000000
    5  C      Z   0.000000   0.000000   0.514401   0.000000  -0.011620   0.000000   0.000000   0.011885   0.000000   0.258448
    6  C    2 S   0.010060   0.034526   0.000000   0.031568   0.000000   0.038148   0.095382   0.000000   0.005125   0.000000
    7  C      S  -0.026039  -0.115004   0.000000  -0.071761   0.000000  -0.117420  -0.399483   0.000000  -0.030751   0.000000
    8  C      X  -0.088161   0.446522   0.000000  -0.074069   0.000000   0.078065   0.437599   0.000000  -0.019383   0.000000
    9  C      Y  -0.012671  -0.076801   0.000000  -0.423307   0.000000   0.101904   0.199295   0.000000  -0.020070   0.000000
   10  C      Z   0.000000   0.000000   0.016842   0.000000   0.557053   0.000000   0.000000   0.858718   0.000000  -0.015215
   11  N    3 S   0.062000  -0.007131   0.000000   0.009999   0.000000  -0.005182   0.022228   0.000000  -0.250306   0.000000
   12  N      S  -0.246358   0.031536   0.000000  -0.048655   0.000000   0.032584  -0.107707   0.000000   1.358829   0.000000
   13  N      X  -0.011102   0.162883   0.000000  -0.114500   0.000000   0.044242  -0.075092   0.000000  -0.247954   0.000000
   14  N      Y   0.586097   0.059183   0.000000  -0.041635   0.000000   0.097182   0.018686   0.000000   0.308902   0.000000
   15  N      Z   0.000000   0.000000  -0.146380   0.000000   0.000627   0.000000   0.000000   0.008321   0.000000   0.963481
   16  H    4 S   0.251724   0.116261   0.449573  -0.063615  -0.015609  -0.086268  -0.069108  -0.018774  -0.018690  -0.235434
   17  H    5 S   0.251724   0.116261  -0.449573  -0.063615   0.015609  -0.086268  -0.069108   0.018774  -0.018690   0.235434
   18  H    6 S   0.101084  -0.055007   0.128137   0.033597   0.000786   0.037994   0.078321   0.007924  -0.788187   0.843892
   19  H    7 S   0.101084  -0.055007  -0.128137   0.033597  -0.000786   0.037994   0.078321  -0.007924  -0.788187  -0.843892
   20  O    8 S  -0.005527  -0.034919   0.000000  -0.101893   0.000000  -0.004253  -0.006894   0.000000  -0.016616   0.000000
   21  O      S   0.024412   0.146865   0.000000   0.456274   0.000000   0.008810   0.026601   0.000000   0.074639   0.000000
   22  O      X  -0.075566   0.399669   0.000000  -0.032232   0.000000   0.706022  -0.518149   0.000000  -0.091079   0.000000
   23  O      Y   0.040198   0.131986   0.000000   0.652202   0.000000  -0.064279  -0.087056   0.000000   0.000854   0.000000
   24  O      Z   0.000000   0.000000   0.013330   0.000000   0.718948   0.000000   0.000000  -0.728879   0.000000   0.008102
   25  H    9 S   0.091918  -0.294996   0.000000   0.194526   0.000000   0.263726  -0.134768   0.000000   0.000145   0.000000
   26  H   10 S  -0.056431   0.265152   0.000000   0.180882   0.000000  -0.215897   0.330981   0.000000   0.025191   0.000000
   27  H   11 S   0.113958   0.088011   0.000000  -0.008863   0.000000  -0.149621  -0.037229   0.000000  -0.474646   0.000000

                     21         22         23         24         25         26         27
                    0.6222     0.6579     0.8071     0.8242     0.9060     0.9364     1.1948
                     A          A          A          A          A          A          A   
    1  C    1 S  -0.113109  -0.171088   0.018545  -0.192215   0.000000   0.106455  -0.004726
    2  C      S   0.538161   0.785933  -0.143415   0.988629   0.000000  -0.526086   0.034012
    3  C      X  -0.237421  -0.192492   0.586331  -0.219647   0.000000  -0.349764   0.002323
    4  C      Y   0.227625   0.761522   0.411638  -0.629400   0.000000   0.145215  -0.048916
    5  C      Z   0.000000   0.000000   0.000000   0.000000   1.141416   0.000000   0.000000
    6  C    2 S   0.034858   0.005906  -0.191513  -0.134101   0.000000  -0.024388  -0.115561
    7  C      S  -0.156058  -0.031843   0.969130   0.676283   0.000000   0.162357   0.641372
    8  C      X   0.154626  -0.060448   0.183055   0.226841   0.000000   0.978011  -0.202046
    9  C      Y   0.115821  -0.010244  -0.266128  -0.214918   0.000000   0.116440   1.206034
   10  C      Z   0.000000   0.000000   0.000000   0.000000  -0.019327   0.000000   0.000000
   11  N    3 S   0.071028   0.035453   0.016321   0.005266   0.000000  -0.019977  -0.008425
   12  N      S  -0.368544  -0.163655  -0.089023  -0.026398   0.000000   0.108886   0.051275
   13  N      X  -0.833889   0.357925  -0.307102   0.173623   0.000000   0.154320   0.030659
   14  N      Y   0.224720   0.844147   0.163045  -0.107508   0.000000  -0.000733   0.005346
   15  N      Z   0.000000   0.000000   0.000000   0.000000  -0.380412   0.000000   0.000000
   16  H    4 S  -0.309170  -0.203818   0.405806  -0.721069  -0.830061   0.141297  -0.019274
   17  H    5 S  -0.309170  -0.203818   0.405806  -0.721069   0.830061   0.141297  -0.019274
   18  H    6 S  -0.341292  -0.009218  -0.147557   0.131359  -0.235676   0.017421  -0.000646
   19  H    7 S  -0.341292  -0.009218  -0.147557   0.131359   0.235676   0.017421  -0.000646
   20  O    8 S   0.024762  -0.017435   0.036407   0.017811   0.000000   0.025806   0.148406
   21  O      S  -0.111521   0.078233  -0.192109  -0.098060   0.000000  -0.149382  -0.889234
   22  O      X   0.103852  -0.079367  -0.035414  -0.092018   0.000000  -0.288094   0.091852
   23  O      Y  -0.034080   0.012339   0.218868   0.149594   0.000000   0.210436   0.912147
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.008408   0.000000   0.000000
   25  H    9 S   0.261217  -0.053267  -0.678700  -0.360247   0.000000   0.966619  -0.105134
   26  H   10 S   0.043241   0.062379  -0.770546  -0.614836   0.000000  -0.645190   0.350595
   27  H   11 S   0.935900  -0.609923   0.225164  -0.080334   0.000000  -0.189121  -0.076790
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.87  TOTAL CPU TIME =       3.9   (   0.1 MIN) IS  9.60 PERCENT OF REAL TIME OF      41.0

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

         ONE ELECTRON ENERGY =    -524.1060014053      NUCLEUS-ELECTRON POTENTIAL ENERGY =    -721.3689138951
         TWO ELECTRON ENERGY =     198.4385181824     ELECTRON-ELECTRON POTENTIAL ENERGY =     198.4385181824
    NUCLEAR REPULSION ENERGY =     125.5495006796       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     125.5495006796
                               ------------------                                          ------------------
                TOTAL ENERGY =    -200.1179825432                 TOTAL POTENTIAL ENERGY =    -397.3808950330
                                                                    TOTAL KINETIC ENERGY =     197.2629124898
  WAVEFUNCTION NORMALIZATION =       1.0000000000                     VIRIAL RATIO (V/T) =       2.0144734254

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
        ALPHA ORBITALS

                      1          2          3          4          5          6          7          8          9         10

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.000000  -0.000663   1.001513   0.002226   0.053264   0.000995   0.438872   0.029336   0.027686   0.015745
    2            -0.001847   0.000000   0.002275   1.000600   0.005016   0.248716   0.005962   0.000025   0.009470   0.457936
    3             0.000000   1.003558  -0.000680  -0.000001   0.701051   0.017225   0.271670   0.563973   0.571215   0.011340
    4             0.000000   0.000004  -0.001308  -0.000002   0.002475   0.000040   0.100856   0.008466   0.001207   0.001224
    5             0.000000   0.000004  -0.001308  -0.000002   0.002475   0.000040   0.100856   0.008466   0.001207   0.001224
    6             0.000000  -0.000982  -0.000001   0.000000   0.077242   0.002387   0.016805   0.194859   0.061227   0.000320
    7             0.000000  -0.000982  -0.000001   0.000000   0.077242   0.002387   0.016805   0.194859   0.061227   0.000320
    8             1.001858   0.000000  -0.000003  -0.001086   0.013926   0.718334   0.001921   0.000018   0.014785   0.190946
    9             0.000003   0.000002  -0.000482  -0.000523   0.001416   0.003263   0.030503   0.000000   0.007441   0.065844
   10             0.000001   0.000000  -0.000004  -0.001211   0.000098   0.006248   0.000406   0.000000   0.001336   0.255075
   11            -0.000016  -0.000940  -0.000002  -0.000001   0.065797   0.000366   0.015345   0.000000   0.243199   0.000026

                     11         12         13         14         15         16         17

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.295117   0.085491   0.433131   0.035240   0.000204   0.294271   0.378104
    2             0.015078   0.347831   0.000464   0.218922   0.396299   0.025783   0.299865
    3             0.410247   0.030191   0.019000   0.013469  -0.000001   0.008702   0.005241
    4             0.103691   0.017916   0.259925   0.004572   0.000253   0.005892   0.002192
    5             0.103691   0.017916   0.259925   0.004572   0.000253   0.005892   0.002192
    6             0.011562   0.002744   0.013662   0.000951   0.000001   0.000872   0.003449
    7             0.011562   0.002744   0.013662   0.000951   0.000001   0.000872   0.003449
    8             0.010773   0.239580   0.000230   0.619644   0.602990   0.508561   0.216816
    9             0.018075   0.148823   0.000000   0.056915   0.000000   0.085314   0.014816
   10             0.005138   0.100328   0.000000   0.044649   0.000000   0.048332   0.073064
   11             0.015067   0.006435   0.000000   0.000114   0.000000   0.015510   0.000813

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
         BETA ORBITALS

                      1          2          3          4          5          6          7          8          9         10

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.000000  -0.000663   1.001513   0.002226   0.053264   0.000995   0.438872   0.029336   0.027686   0.015745
    2            -0.001847   0.000000   0.002275   1.000600   0.005016   0.248716   0.005962   0.000025   0.009470   0.457936
    3             0.000000   1.003558  -0.000680  -0.000001   0.701051   0.017225   0.271670   0.563973   0.571215   0.011340
    4             0.000000   0.000004  -0.001308  -0.000002   0.002475   0.000040   0.100856   0.008466   0.001207   0.001224
    5             0.000000   0.000004  -0.001308  -0.000002   0.002475   0.000040   0.100856   0.008466   0.001207   0.001224
    6             0.000000  -0.000982  -0.000001   0.000000   0.077242   0.002387   0.016805   0.194859   0.061227   0.000320
    7             0.000000  -0.000982  -0.000001   0.000000   0.077242   0.002387   0.016805   0.194859   0.061227   0.000320
    8             1.001858   0.000000  -0.000003  -0.001086   0.013926   0.718334   0.001921   0.000018   0.014785   0.190946
    9             0.000003   0.000002  -0.000482  -0.000523   0.001416   0.003263   0.030503   0.000000   0.007441   0.065844
   10             0.000001   0.000000  -0.000004  -0.001211   0.000098   0.006248   0.000406   0.000000   0.001336   0.255075
   11            -0.000016  -0.000940  -0.000002  -0.000001   0.065797   0.000366   0.015345   0.000000   0.243199   0.000026

                     11         12         13         14         15         16         17

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.295117   0.085491   0.433131   0.035240   0.000204   0.294271   0.378104
    2             0.015078   0.347831   0.000464   0.218922   0.396299   0.025783   0.299865
    3             0.410247   0.030191   0.019000   0.013469  -0.000001   0.008702   0.005241
    4             0.103691   0.017916   0.259925   0.004572   0.000253   0.005892   0.002192
    5             0.103691   0.017916   0.259925   0.004572   0.000253   0.005892   0.002192
    6             0.011562   0.002744   0.013662   0.000951   0.000001   0.000872   0.003449
    7             0.011562   0.002744   0.013662   0.000951   0.000001   0.000872   0.003449
    8             0.010773   0.239580   0.000230   0.619644   0.602990   0.508561   0.216816
    9             0.018075   0.148823   0.000000   0.056915   0.000000   0.085314   0.014816
   10             0.005138   0.100328   0.000000   0.044649   0.000000   0.048332   0.073064
   11             0.015067   0.006435   0.000000   0.000114   0.000000   0.015510   0.000813

     ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
       ATOM         MULL.POP.                    LOW.POP.
    1 C             0.000000                     0.000000
    2 C             0.000000                     0.000000
    3 N             0.000000                     0.000000
    4 H             0.000000                     0.000000
    5 H             0.000000                     0.000000
    6 H             0.000000                     0.000000
    7 H             0.000000                     0.000000
    8 O             0.000000                     0.000000
    9 H             0.000000                     0.000000
   10 H             0.000000                     0.000000
   11 H             0.000000                     0.000000


          ********* ALL ELECTRONS ********

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C    1 S     1.97946     1.97267
              2  C      S     1.19236     1.08795
              3  C      X     1.52259     1.53567
              4  C      Y     0.56131     0.65160
              5  C      Z     0.92534     0.96826
              6  C    2 S     1.98490     1.97944
              7  C      S     1.27998     1.20856
              8  C      X     1.14339     1.16980
              9  C      Y     0.86294     0.95137
             10  C      Z     0.79358     0.79841
             11  N    3 S     1.98485     1.98133
             12  N      S     1.52101     1.23821
             13  N      X     1.22886     1.22320
             14  N      Y     1.35174     1.32926
             15  N      Z     1.16594     1.17007
             16  H    4 S     1.01480     1.02944
             17  H    5 S     1.01480     1.02944
             18  H    6 S     0.77019     0.84307
             19  H    7 S     0.77019     0.84307
             20  O    8 S     1.99445     1.99386
             21  O      S     1.85377     1.72770
             22  O      X     1.88739     1.89111
             23  O      Y     1.33650     1.38649
             24  O      Z     1.20647     1.20165
             25  H    9 S     0.86282     0.90191
             26  H   10 S     1.06692     1.08058
             27  H   11 S     0.72343     0.80584

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

             1           2           3           4           5           6           7           8           9          10

    1    5.1429446
    2   -0.0718753   5.1543352
    3    0.2649887   0.0004266   6.0426513
    4    0.3816772   0.0003541  -0.0181986   0.6802665
    5    0.3816772   0.0003541  -0.0181986  -0.0216783   0.6802665
    6   -0.0160471  -0.0001076   0.3354983   0.0009663  -0.0046403   0.5036919
    7   -0.0160471  -0.0001076   0.3354983  -0.0046403   0.0009663  -0.0248663   0.5036919
    8    0.0019680   0.4129287  -0.0038066  -0.0000059  -0.0000059   0.0000948   0.0000948   7.8807100
    9    0.1336051   0.2555851  -0.0054403  -0.0050840  -0.0050840   0.0003660   0.0003660  -0.0170909   0.5271913
   10    0.0011997   0.3130591  -0.0000140  -0.0000084  -0.0000084   0.0000010   0.0000010  -0.0194680  -0.0156147   0.7876718
   11   -0.0230255  -0.0001605   0.3189933   0.0011552   0.0011552  -0.0247657  -0.0247657   0.0231631  -0.0059775   0.0001021

            11

   11    0.4575543

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.181065   -0.181065         6.216157   -0.216157
    2 C             6.064792   -0.064792         6.107580   -0.107580
    3 N             7.252398   -0.252398         6.942086    0.057914
    4 H             1.014804   -0.014804         1.029439   -0.029439
    5 H             1.014804   -0.014804         1.029439   -0.029439
    6 H             0.770191    0.229809         0.843075    0.156925
    7 H             0.770191    0.229809         0.843075    0.156925
    8 O             8.278582   -0.278582         8.200813   -0.200813
    9 H             0.862822    0.137178         0.901912    0.098088
   10 H             1.066921   -0.066921         1.080580   -0.080580
   11 H             0.723428    0.276572         0.805844    0.194156

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

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  2.664  0.160        1   3  1.509  0.789        1   4  1.073  0.985
    1   5  1.073  0.985        1   9  1.418  0.362        2   8  1.202  1.980
    2   9  1.328  0.586        2  10  1.079  0.923        3   6  1.009  0.926
    3   7  1.009  0.926        3  11  1.024  0.840        8  10  2.043  0.053
    8  11  1.927  0.060

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.317       3.317       0.000
    2 C                 3.657       3.657       0.000
    3 N                 3.529       3.529       0.000
    4 H                 1.000       1.000       0.000
    5 H                 1.000       1.000       0.000
    6 H                 0.947       0.947       0.000
    7 H                 0.947       0.947       0.000
    8 O                 2.153       2.153       0.000
    9 H                 0.981       0.981       0.000
   10 H                 0.996       0.996       0.000
   11 H                 0.924       0.924       0.000

          ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
          -----------------------------------------

    1  C            6.0     0.0000000
    2  C            6.0     0.0000000
    3  N            7.0     0.0000000
    4  H            1.0     0.0000000
    5  H            1.0     0.0000000
    6  H            1.0     0.0000000
    7  H            1.0     0.0000000
    8  O            8.0     0.0000000
    9  H            1.0     0.0000000
   10  H            1.0     0.0000000
   11  H            1.0     0.0000000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -4.992143    3.785892    0.000000    6.265338
 ...... END OF PROPERTY EVALUATION ......

        STEP CPU TIME =    0.20  TOTAL CPU TIME =       4.1   (   0.1 MIN) IS  9.19 PERCENT OF REAL TIME OF      45.0

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

        STEP CPU TIME =    0.35  TOTAL CPU TIME =       4.5   (   0.1 MIN) IS  9.97 PERCENT OF REAL TIME OF      45.0

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

      ATOM                 E'X               E'Y               E'Z 
    1 C               -0.019139046       0.043201159       0.000000000
    2 C                0.096645684       0.099171618       0.000000000
    3 N                0.010282247       0.035208742       0.000000000
    4 H                0.025255956      -0.005760973      -0.005136107
    5 H                0.025255956      -0.005760973       0.005136107
    6 H                0.020358464      -0.019777071       0.034605900
    7 H                0.020358464      -0.019777071      -0.034605900
    8 O               -0.022159228      -0.101192106       0.000000000
    9 H               -0.042884785      -0.020846990       0.000000000
   10 H               -0.055835575       0.001609051       0.000000000
   11 H               -0.058138139      -0.006075386       0.000000000
 SCHWARZ SCREENING SKIPPED        821 BLOCKS, COMPUTED       6408 BLOCKS

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

        STEP CPU TIME =    2.15  TOTAL CPU TIME =       6.6   (   0.1 MIN) IS 13.02 PERCENT OF REAL TIME OF      51.0

          NSERCH=  0     ENERGY=    -200.1179825

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

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

  1  C            6.0    -2.4085649    -1.5622270     0.0000000            -0.0191390     0.0432012     0.0000000
  2  C            6.0     2.6078861    -1.1505203     0.0000000             0.0966457     0.0991716     0.0000000
  3  N            7.0    -2.5832455     1.2833232     0.0000000             0.0102822     0.0352087     0.0000000
  4  H            1.0    -3.1082010    -2.3713062     1.7221785             0.0252560    -0.0057610    -0.0051361
  5  H            1.0    -3.1082010    -2.3713062    -1.7221785             0.0252560    -0.0057610     0.0051361
  6  H            1.0    -3.5111654     1.9374797    -1.5326604             0.0203585    -0.0197771     0.0346059
  7  H            1.0    -3.5111654     1.9374797     1.5326604             0.0203585    -0.0197771    -0.0346059
  8  O            8.0     2.7189743     1.1174555     0.0000000            -0.0221592    -0.1011921     0.0000000
  9  H            1.0     0.2389744    -1.9803253     0.0000000            -0.0428848    -0.0208470     0.0000000
 10  H            1.0     4.1705308    -2.4593281     0.0000000            -0.0558356     0.0016091     0.0000000
 11  H            1.0    -0.8036327     2.0417619     0.0000000            -0.0581381    -0.0060754     0.0000000

          MAXIMUM GRADIENT =  0.1011921    RMS GRADIENT = 0.0380177
          FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
          SEEKING GEOMETRY STEP SMALLER THAN   0.30000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.655087
              RFO LAMBDA FOR NON-TS MODES =  -0.10804907
              RFO STEP HAS LENGTH         =   0.494742
          TRIM/QA LAMBDA FOR NON-TS MODES =  -0.39459992
          TRIM/QA STEP HAS LENGTH         =   0.300000
          RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
1NSERCH=   1

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.2606457441  -0.8580981781   0.0000000000
 C           6.0   1.3097822027  -0.6809167475   0.0000000000
 N           7.0  -1.3744691983   0.6535122731   0.0000000000
 H           1.0  -1.6631491156  -1.2506537763   0.9150713556
 H           1.0  -1.6631491156  -1.2506537763  -0.9150713556
 H           1.0  -1.8728288599   1.0396466706  -0.8362057328
 H           1.0  -1.8728288599   1.0396466706   0.8362057328
 O           8.0   1.4549260251   0.6648865180   0.0000000000
 H           1.0   0.1576347207  -1.0327885068   0.0000000000
 H           1.0   2.2475395499  -1.3025899289   0.0000000000
 H           1.0  -0.3830012024   1.0848702714   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.5765273
 N      1   1.5158898  2    90.3630134
 H      1   1.0739946  3   109.6538922  2   115.2124548  0
 H      1   1.0739946  3   109.6538922  2  -115.2124548  0
 H      3   1.0472355  1   113.7914890  2   119.2323381  0
 H      3   1.0472355  1   113.7914890  2  -119.2323381  0
 O      2   1.3536075  1   100.0987139  3     0.0000000  0
 H      2   1.2046815  8   113.1384530  3     0.0000000  0
 H      2   1.1251073  8   117.3863217  3   180.0000000  0
 H      3   1.0812393  1   109.2061986  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.5765273 *    1.5158898 *    1.0739946 *    1.0739946 *    2.1622774 *    2.1622774 *  
  2  C               2.5765273 *    0.0000000      2.9976501 *    3.1623214      3.1623214      3.7132993      3.7132993    
  3  N               1.5158898 *    2.9976501 *    0.0000000      2.1322617 *    2.1322617 *    1.0472355 *    1.0472355 *  
  4  H               1.0739946 *    3.1623214      2.1322617 *    0.0000000      1.8301427 *    2.8907461 *    2.3012304 *  
  5  H               1.0739946 *    3.1623214      2.1322617 *    1.8301427 *    0.0000000      2.3012304 *    2.8907461 *  
  6  H               2.1622774 *    3.7132993      1.0472355 *    2.8907461 *    2.3012304 *    0.0000000      1.6724115 *  
  7  H               2.1622774 *    3.7132993      1.0472355 *    2.3012304 *    2.8907461 *    1.6724115 *    0.0000000    
  8  O               3.1134888      1.3536075 *    2.8294181 *    3.7721403      3.7721403      3.4516138      3.4516138    
  9  H               1.4289983 *    1.2046815 *    2.2783662 *    2.0494084 *    2.0494084 *    3.0194387      3.0194387    
 10  H               3.5362320      1.1251073 *    4.1164649      4.0166577      4.0166577      4.8127693      4.8127693    
 11  H               2.1319912 *    2.4461234 *    1.0812393 *    2.8161688 *    2.8161688 *    1.7090558 *    1.7090558 *  

                    O              H              H              H         

  1  C               3.1134888      1.4289983 *    3.5362320      2.1319912 *  
  2  C               1.3536075 *    1.2046815 *    1.1251073 *    2.4461234 *  
  3  N               2.8294181 *    2.2783662 *    4.1164649      1.0812393 *  
  4  H               3.7721403      2.0494084 *    4.0166577      2.8161688 *  
  5  H               3.7721403      2.0494084 *    4.0166577      2.8161688 *  
  6  H               3.4516138      3.0194387      4.8127693      1.7090558 *  
  7  H               3.4516138      3.0194387      4.8127693      1.7090558 *  
  8  O               0.0000000      2.1366013 *    2.1211317 *    1.8853018 *  
  9  H               2.1366013 *    0.0000000      2.1072482 *    2.1855814 *  
 10  H               2.1211317 *    2.1072482 *    0.0000000      3.5524232    
 11  H               1.8853018 *    2.1855814 *    3.5524232      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.16  TOTAL CPU TIME =       6.8   (   0.1 MIN) IS 12.59 PERCENT OF REAL TIME OF      54.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55379
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.28  TOTAL CPU TIME =       8.1   (   0.1 MIN) IS 12.81 PERCENT OF REAL TIME OF      63.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.107456087  -200.107456087   0.059729548   0.113356799
   2  1  -200.116636798    -0.009180712   0.022984745   0.016336075
   3  2  -200.117510940    -0.000874141   0.012459230   0.008004442
   4  3  -200.117647234    -0.000136294   0.008879118   0.005723280
   5  4  -200.117693046    -0.000045812   0.002708133   0.001611795
   6  5  -200.117699835    -0.000006789   0.001779830   0.000582597
   7  6  -200.117701309    -0.000001474   0.000419641   0.000091148
   8  7  -200.117701401    -0.000000091   0.000044530   0.000011777
   9  8  -200.117701402    -0.000000001   0.000005820   0.000002164

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

 FINAL ENERGY IS     -200.1177014021 AFTER   9 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.42  TOTAL CPU TIME =       9.5   (   0.2 MIN) IS 13.18 PERCENT OF REAL TIME OF      72.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.36  TOTAL CPU TIME =       9.8   (   0.2 MIN) IS 13.68 PERCENT OF REAL TIME OF      72.0
 SCHWARZ SCREENING SKIPPED        897 BLOCKS, COMPUTED       6332 BLOCKS

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

        STEP CPU TIME =    2.11  TOTAL CPU TIME =      12.0   (   0.2 MIN) IS 15.33 PERCENT OF REAL TIME OF      78.0

          NSERCH=  1     ENERGY=    -200.1177014

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

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

  1  C            6.0    -2.3822750    -1.6215704     0.0000000            -0.0031828     0.0258487     0.0000000
  2  C            6.0     2.4751295    -1.2867461     0.0000000            -0.0655209    -0.1798364     0.0000000
  3  N            7.0    -2.5973702     1.2349591     0.0000000            -0.0040883    -0.0237593     0.0000000
  4  H            1.0    -3.1428961    -2.3633929     1.7292341             0.0248934    -0.0007164    -0.0029335
  5  H            1.0    -3.1428961    -2.3633929    -1.7292341             0.0248934    -0.0007164     0.0029335
  6  H            1.0    -3.5391334     1.9646473    -1.5801997            -0.0005205    -0.0005683    -0.0020436
  7  H            1.0    -3.5391334     1.9646473     1.5801997            -0.0005205    -0.0005683     0.0020436
  8  O            8.0     2.7494115     1.2564533     0.0000000             0.0344394     0.1709018     0.0000000
  9  H            1.0     0.2978864    -1.9516873     0.0000000             0.0013792     0.0025702     0.0000000
 10  H            1.0     4.2472339    -2.4615380     0.0000000             0.0007263    -0.0103307     0.0000000
 11  H            1.0    -0.7237673     2.0501075     0.0000000            -0.0124986     0.0171751     0.0000000

          MAXIMUM GRADIENT =  0.1798364    RMS GRADIENT = 0.0460965
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS   0.0002811411
          PREDICTED ENERGY CHANGE WAS  -0.0505162375 RATIO= -0.006
          SEEKING GEOMETRY STEP SMALLER THAN   0.15000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.308713
              RFO LAMBDA FOR NON-TS MODES =  -0.05277279
              RFO STEP HAS LENGTH         =   0.267382
          TRIM/QA LAMBDA FOR NON-TS MODES =  -0.48337391
          TRIM/QA STEP HAS LENGTH         =   0.150000
          RADIUS OF STEP TAKEN=   0.15000  CURRENT TRUST RADIUS=   0.15000
1NSERCH=   2

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.2554886505  -0.8770518635   0.0000000000
 C           6.0   1.3157085649  -0.6307177868   0.0000000000
 N           7.0  -1.3749680754   0.6556278450   0.0000000000
 H           1.0  -1.6780631892  -1.2491962146   0.9172701667
 H           1.0  -1.6780631892  -1.2491962146  -0.9172701667
 H           1.0  -1.8767845194   1.0439099243  -0.8424755606
 H           1.0  -1.8767845194   1.0439099243   0.8424755606
 O           8.0   1.4459599559   0.6186015048   0.0000000000
 H           1.0   0.1658563546  -1.0295363657   0.0000000000
 H           1.0   2.2586630520  -1.2988710483   0.0000000000
 H           1.0  -0.3662253817   1.0793817848   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.5829703
 N      1   1.5373296  2    88.9849234
 H      1   1.0763109  3   108.3125169  2   116.1429522  0
 H      1   1.0763109  3   108.3125169  2  -116.1429522  0
 H      3   1.0546790  1   113.8295408  2   119.1625766  0
 H      3   1.0546790  1   113.8295408  2  -119.1625766  0
 O      2   1.2560908  1   101.4245647  3     0.0000000  0
 H      2   1.2170523  8   115.0807959  3     0.0000000  0
 H      2   1.1556781  8   119.3683703  3  -180.0000000  0
 H      3   1.0941340  1   108.3289105  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.5829703 *    1.5373296 *    1.0763109 *    1.0763109 *    2.1876626 *    2.1876626 *  
  2  C               2.5829703 *    0.0000000      2.9823524 *    3.1916406      3.1916406      3.7021825      3.7021825    
  3  N               1.5373296 *    2.9823524 *    0.0000000      2.1357916 *    2.1357916 *    1.0546790 *    1.0546790 *  
  4  H               1.0763109 *    3.1916406      2.1357916 *    0.0000000      1.8345403 *    2.8973317 *    2.3029156 *  
  5  H               1.0763109 *    3.1916406      2.1357916 *    1.8345403 *    0.0000000      2.3029156 *    2.8973317 *  
  6  H               2.1876626 *    3.7021825      1.0546790 *    2.8973317 *    2.3029156 *    0.0000000      1.6849511 *  
  7  H               2.1876626 *    3.7021825      1.0546790 *    2.3029156 *    2.8973317 *    1.6849511 *    0.0000000    
  8  O               3.0878477      1.2560908 *    2.8211710 *    3.7536081      3.7536081      3.4541690      3.4541690    
  9  H               1.4295010 *    1.2170523 *    2.2834006 *    2.0711529 *    2.0711529 *    3.0300704      3.0300704    
 10  H               3.5393776      1.1556781 *    4.1259352      4.0424826      4.0424826      4.8270399      4.8270399    
 11  H               2.1490514 *    2.3986126 *    1.0941340 *    2.8256996 *    2.8256996 *    1.7299746 *    1.7299746 *  

                    O              H              H              H         

  1  C               3.0878477      1.4295010 *    3.5393776      2.1490514 *  
  2  C               1.2560908 *    1.2170523 *    1.1556781 *    2.3986126 *  
  3  N               2.8211710 *    2.2834006 *    4.1259352      1.0941340 *  
  4  H               3.7536081      2.0711529 *    4.0424826      2.8256996 *  
  5  H               3.7536081      2.0711529 *    4.0424826      2.8256996 *  
  6  H               3.4541690      3.0300704      4.8270399      1.7299746 *  
  7  H               3.4541690      3.0300704      4.8270399      1.7299746 *  
  8  O               0.0000000      2.0868693 *    2.0825915 *    1.8698487 *  
  9  H               2.0868693 *    0.0000000      2.1100666 *    2.1750050 *  
 10  H               2.0825915 *    2.1100666 *    0.0000000      3.5420511    
 11  H               1.8698487 *    2.1750050 *    3.5420511      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.16  TOTAL CPU TIME =      12.1   (   0.2 MIN) IS 14.95 PERCENT OF REAL TIME OF      81.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55452
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.28  TOTAL CPU TIME =      13.4   (   0.2 MIN) IS 14.88 PERCENT OF REAL TIME OF      90.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.138149959  -200.138149959   0.038785117   0.060129338
   2  1  -200.140578775    -0.002428816   0.013456085   0.007010727
   3  2  -200.140822171    -0.000243396   0.007287440   0.003801057
   4  3  -200.140851912    -0.000029741   0.003708455   0.002690139
   5  4  -200.140859455    -0.000007542   0.001116393   0.000372319
   6  5  -200.140860270    -0.000000816   0.000335194   0.000114448
   7  6  -200.140860329    -0.000000058   0.000064683   0.000022238
   8  7  -200.140860332    -0.000000003   0.000009389   0.000003314

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

 FINAL ENERGY IS     -200.1408603319 AFTER   8 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.26  TOTAL CPU TIME =      14.6   (   0.2 MIN) IS 14.65 PERCENT OF REAL TIME OF     100.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.36  TOTAL CPU TIME =      15.0   (   0.3 MIN) IS 14.86 PERCENT OF REAL TIME OF     101.0
 SCHWARZ SCREENING SKIPPED        847 BLOCKS, COMPUTED       6382 BLOCKS

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

        STEP CPU TIME =    2.12  TOTAL CPU TIME =      17.1   (   0.3 MIN) IS 16.01 PERCENT OF REAL TIME OF     107.0

          NSERCH=  2     ENERGY=    -200.1408603

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

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

  1  C            6.0    -2.3725295    -1.6573877     0.0000000             0.0022614     0.0149344     0.0000000
  2  C            6.0     2.4863287    -1.1918838     0.0000000            -0.0495784    -0.0230526     0.0000000
  3  N            7.0    -2.5983129     1.2389570     0.0000000            -0.0108882    -0.0231519     0.0000000
  4  H            1.0    -3.1710796    -2.3606386     1.7333893             0.0244574     0.0002796    -0.0013148
  5  H            1.0    -3.1710796    -2.3606386    -1.7333893             0.0244574     0.0002796     0.0013148
  6  H            1.0    -3.5466085     1.9727037    -1.5920480            -0.0049202     0.0022594    -0.0086909
  7  H            1.0    -3.5466085     1.9727037     1.5920480            -0.0049202     0.0022594     0.0086909
  8  O            8.0     2.7324681     1.1689873     0.0000000             0.0136863     0.0287506     0.0000000
  9  H            1.0     0.3134231    -1.9455416     0.0000000            -0.0082621    -0.0004986     0.0000000
 10  H            1.0     4.2682543    -2.4545104     0.0000000             0.0111194    -0.0226616     0.0000000
 11  H            1.0    -0.6920656     2.0397358     0.0000000             0.0025873     0.0206017     0.0000000

          MAXIMUM GRADIENT =  0.0495784    RMS GRADIENT = 0.0150076
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0231589298
          PREDICTED ENERGY CHANGE WAS  -0.0236139425 RATIO=  0.981
          SEEKING GEOMETRY STEP SMALLER THAN   0.30000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.255537
          RADIUS OF STEP TAKEN=   0.25554  CURRENT TRUST RADIUS=   0.30000
1NSERCH=   3

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.2574699271  -0.9098312971   0.0000000000
 C           6.0   1.3899916973  -0.6257493884   0.0000000000
 N           7.0  -1.3554644683   0.6928639739   0.0000000000
 H           1.0  -1.7271847882  -1.2489147715   0.9202739740
 H           1.0  -1.7271847882  -1.2489147715  -0.9202739740
 H           1.0  -1.8702076614   1.0424677470  -0.8308757783
 H           1.0  -1.8702076614   1.0424677470   0.8308757783
 O           8.0   1.4270765129   0.6012374357   0.0000000000
 H           1.0   0.1891554320  -1.0249473034   0.0000000000
 H           1.0   2.2453250541  -1.2555820048   0.0000000000
 H           1.0  -0.3640189989   1.0417641228   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.6626595
 N      1   1.6056883  2    87.3743103
 H      1   1.0874345  3   106.5514858  2   118.0104381  0
 H      1   1.0874345  3   106.5514858  2  -118.0104381  0
 H      3   1.0380452  1   111.4953623  2   120.6545809  0
 H      3   1.0380452  1   111.4953623  2  -120.6545809  0
 O      2   1.2275471  1    97.8558010  3     0.0000000  0
 H      2   1.2654512  8   110.1197207  3     0.0000000  0
 H      2   1.0622073  8   124.6352190  3   180.0000000  0
 H      3   1.0510449  1   105.8885961  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.6626595 *    1.6056883 *    1.0874345 *    1.0874345 *    2.2084550 *    2.2084550 *  
  2  C               2.6626595 *    0.0000000      3.0456971      3.3093849      3.3093849      3.7552900      3.7552900    
  3  N               1.6056883 *    3.0456971      0.0000000      2.1807304 *    2.1807304 *    1.0380452 *    1.0380452 *  
  4  H               1.0874345 *    3.3093849      2.1807304 *    0.0000000      1.8405479 *    2.8874582 *    2.2975816 *  
  5  H               1.0874345 *    3.3093849      2.1807304 *    1.8405479 *    0.0000000      2.2975816 *    2.8874582 *  
  6  H               2.2084550 *    3.7552900      1.0380452 *    2.8874582 *    2.2975816 *    0.0000000      1.6617516 *  
  7  H               2.2084550 *    3.7552900      1.0380452 *    2.2975816 *    2.8874582 *    1.6617516 *    0.0000000    
  8  O               3.0806036      1.2275471 *    2.7840492 *    3.7708529      3.7708529      3.4288659      3.4288659    
  9  H               1.4511983 *    1.2654512 *    2.3101355 *    2.1376214 *    2.1376214 *    3.0340626      3.0340626    
 10  H               3.5198176      1.0622073 *    4.0941577      4.0777179      4.0777179      4.7863344      4.7863344    
 11  H               2.1463875 *    2.4201560 *    1.0510449 *    2.8199885 *    2.8199885 *    1.7201626 *    1.7201626 *  

                    O              H              H              H         

  1  C               3.0806036      1.4511983 *    3.5198176      2.1463875 *  
  2  C               1.2275471 *    1.2654512 *    1.0622073 *    2.4201560 *  
  3  N               2.7840492 *    2.3101355 *    4.0941577      1.0510449 *  
  4  H               3.7708529      2.1376214 *    4.0777179      2.8199885 *  
  5  H               3.7708529      2.1376214 *    4.0777179      2.8199885 *  
  6  H               3.4288659      3.0340626      4.7863344      1.7201626 *  
  7  H               3.4288659      3.0340626      4.7863344      1.7201626 *  
  8  O               0.0000000      2.0437528 *    2.0291154 *    1.8444747 *  
  9  H               2.0437528 *    0.0000000      2.0690640 *    2.1394621 *  
 10  H               2.0291154 *    2.0690640 *    0.0000000      3.4765609    
 11  H               1.8444747 *    2.1394621 *    3.4765609      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =      17.3   (   0.3 MIN) IS 15.85 PERCENT OF REAL TIME OF     109.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55493
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.29  TOTAL CPU TIME =      18.6   (   0.3 MIN) IS 15.87 PERCENT OF REAL TIME OF     117.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.138376174  -200.138376174   0.047151004   0.039125214
   2  1  -200.143208745    -0.004832571   0.022189756   0.009423727
   3  2  -200.143725982    -0.000517237   0.004933745   0.002863322
   4  3  -200.143757521    -0.000031539   0.001654185   0.001144801
   5  4  -200.143761223    -0.000003702   0.000427919   0.000305755
   6  5  -200.143761411    -0.000000188   0.000164588   0.000081560
   7  6  -200.143761440    -0.000000028   0.000068395   0.000020103
   8  7  -200.143761443    -0.000000004   0.000010070   0.000003300
   9  8  -200.143761443     0.000000000   0.000000930   0.000000508

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

 FINAL ENERGY IS     -200.1437614432 AFTER   9 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.41  TOTAL CPU TIME =      20.0   (   0.3 MIN) IS 15.86 PERCENT OF REAL TIME OF     126.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.38  TOTAL CPU TIME =      20.4   (   0.3 MIN) IS 16.03 PERCENT OF REAL TIME OF     127.0
 SCHWARZ SCREENING SKIPPED        842 BLOCKS, COMPUTED       6387 BLOCKS

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

        STEP CPU TIME =    2.10  TOTAL CPU TIME =      22.5   (   0.4 MIN) IS 17.01 PERCENT OF REAL TIME OF     132.0

          NSERCH=  3     ENERGY=    -200.1437614

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

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

  1  C            6.0    -2.3762736    -1.7193318     0.0000000            -0.0056395    -0.0082850     0.0000000
  2  C            6.0     2.6267034    -1.1824949     0.0000000             0.0817507     0.0097924     0.0000000
  3  N            7.0    -2.5614564     1.3093231     0.0000000             0.0190306     0.0443298     0.0000000
  4  H            1.0    -3.2639060    -2.3601067     1.7390656             0.0200978    -0.0035175     0.0049175
  5  H            1.0    -3.2639060    -2.3601067    -1.7390656             0.0200978    -0.0035175    -0.0049175
  6  H            1.0    -3.5341800     1.9699784    -1.5701276            -0.0019766    -0.0080889     0.0049458
  7  H            1.0    -3.5341800     1.9699784     1.5701276            -0.0019766    -0.0080889    -0.0049458
  8  O            8.0     2.6967836     1.1361740     0.0000000            -0.0093623    -0.0419660     0.0000000
  9  H            1.0     0.3574519    -1.9368696     0.0000000            -0.0320369     0.0044989     0.0000000
 10  H            1.0     4.2430491    -2.3727059     0.0000000            -0.0581337     0.0145433     0.0000000
 11  H            1.0    -0.6878962     1.9686487     0.0000000            -0.0318512     0.0002995     0.0000000

          MAXIMUM GRADIENT =  0.0817507    RMS GRADIENT = 0.0232094
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0029011113
          PREDICTED ENERGY CHANGE WAS  -0.0102992523 RATIO=  0.282
          SEEKING GEOMETRY STEP SMALLER THAN   0.25554
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.193396
          RADIUS OF STEP TAKEN=   0.19340  CURRENT TRUST RADIUS=   0.25554
1NSERCH=   4

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.2539991512  -0.9197067376   0.0000000000
 C           6.0   1.3649932713  -0.6101113439   0.0000000000
 N           7.0  -1.3617504369   0.6758264049   0.0000000000
 H           1.0  -1.7722467659  -1.2457124300   0.9173922869
 H           1.0  -1.7722467659  -1.2457124300  -0.9173922869
 H           1.0  -1.8639204292   1.0482638346  -0.8275142569
 H           1.0  -1.8639204292   1.0482638346   0.8275142569
 O           8.0   1.4214572172   0.6090712492   0.0000000000
 H           1.0   0.2282263507  -1.0279313637   0.0000000000
 H           1.0   2.2885839347  -1.2453989290   0.0000000000
 H           1.0  -0.3353663927   1.0200094005   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.6372278
 N      1   1.5991674  2    87.1217535
 H      1   1.1029365  3   105.2628565  2   120.4373938  0
 H      1   1.1029365  3   105.2628565  2  -120.4373938  0
 H      3   1.0371423  1   113.0109991  2   119.9048010  0
 H      3   1.0371423  1   113.0109991  2  -119.9048010  0
 O      2   1.2204894  1    99.3933833  3     0.0000000  0
 H      2   1.2111204  8   112.8326054  3     0.0000000  0
 H      2   1.1209862  8   121.8703169  3  -180.0000000  0
 H      3   1.0825554  1   104.6746355  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.6372278 *    1.5991674 *    1.1029365 *    1.1029365 *    2.2202910 *    2.2202910 *  
  2  C               2.6372278 *    0.0000000      3.0147582      3.3298457      3.3298457      3.7230192      3.7230192    
  3  N               1.5991674 *    3.0147582      0.0000000      2.1685081 *    2.1685081 *    1.0371423 *    1.0371423 *  
  4  H               1.1029365 *    3.3298457      2.1685081 *    0.0000000      1.8347846 *    2.8836487 *    2.2975659 *  
  5  H               1.1029365 *    3.3298457      2.1685081 *    1.8347846 *    0.0000000      2.2975659 *    2.8836487 *  
  6  H               2.2202910 *    3.7230192      1.0371423 *    2.8836487 *    2.2975659 *    0.0000000      1.6550285 *  
  7  H               2.2202910 *    3.7230192      1.0371423 *    2.2975659 *    2.8836487 *    1.6550285 *    0.0000000    
  8  O               3.0814329      1.2204894 *    2.7840081 *    3.8054666      3.8054666      3.4163396      3.4163396    
  9  H               1.4861713 *    1.2111204 *    2.3304113 *    2.2115447 *    2.2115447 *    3.0614448      3.0614448    
 10  H               3.5575231      1.1209862 *    4.1250512      4.1631664      4.1631664      4.8154918      4.8154918    
 11  H               2.1462490 *    2.3555289 *    1.0825554 *    2.8354416 *    2.8354416 *    1.7384061 *    1.7384061 *  

                    O              H              H              H         

  1  C               3.0814329      1.4861713 *    3.5575231      2.1462490 *  
  2  C               1.2204894 *    1.2111204 *    1.1209862 *    2.3555289 *  
  3  N               2.7840081 *    2.3304113 *    4.1250512      1.0825554 *  
  4  H               3.8054666      2.2115447 *    4.1631664      2.8354416 *  
  5  H               3.8054666      2.2115447 *    4.1631664      2.8354416 *  
  6  H               3.4163396      3.0614448      4.8154918      1.7384061 *  
  7  H               3.4163396      3.0614448      4.8154918      1.7384061 *  
  8  O               0.0000000      2.0257289 *    2.0471855 *    1.8042448 *  
  9  H               2.0257289 *    0.0000000      2.0718025 *    2.1240758 *  
 10  H               2.0471855 *    2.0718025 *    0.0000000      3.4665819    
 11  H               1.8042448 *    2.1240758 *    3.4665819      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.14  TOTAL CPU TIME =      22.6   (   0.4 MIN) IS 16.87 PERCENT OF REAL TIME OF     134.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55494
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.28  TOTAL CPU TIME =      23.9   (   0.4 MIN) IS 16.70 PERCENT OF REAL TIME OF     143.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.153882757  -200.153882757   0.037821914   0.023875610
   2  1  -200.155124412    -0.001241654   0.018058808   0.005020852
   3  2  -200.155254773    -0.000130362   0.005280146   0.001470765
   4  3  -200.155261953    -0.000007180   0.000786456   0.000790540
   5  4  -200.155262569    -0.000000616   0.000259871   0.000075354
   6  5  -200.155262601    -0.000000033   0.000045437   0.000024078
   7  6  -200.155262604    -0.000000002   0.000023560   0.000007194

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

 FINAL ENERGY IS     -200.1552626037 AFTER   7 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.09  TOTAL CPU TIME =      25.0   (   0.4 MIN) IS 16.53 PERCENT OF REAL TIME OF     151.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.36  TOTAL CPU TIME =      25.3   (   0.4 MIN) IS 16.66 PERCENT OF REAL TIME OF     152.0
 SCHWARZ SCREENING SKIPPED        845 BLOCKS, COMPUTED       6384 BLOCKS

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

        STEP CPU TIME =    2.11  TOTAL CPU TIME =      27.4   (   0.5 MIN) IS 17.36 PERCENT OF REAL TIME OF     158.0

          NSERCH=  4     ENERGY=    -200.1552626

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

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

  1  C            6.0    -2.3697148    -1.7379937     0.0000000             0.0189627     0.0061479     0.0000000
  2  C            6.0     2.5794633    -1.1529433     0.0000000             0.0033403     0.0420313     0.0000000
  3  N            7.0    -2.5733352     1.2771267     0.0000000            -0.0160346     0.0241799     0.0000000
  4  H            1.0    -3.3490608    -2.3540552     1.7336200             0.0114320    -0.0064710     0.0137914
  5  H            1.0    -3.3490608    -2.3540552    -1.7336200             0.0114320    -0.0064710    -0.0137914
  6  H            1.0    -3.5222989     1.9809314    -1.5637752            -0.0007751    -0.0063055     0.0064595
  7  H            1.0    -3.5222989     1.9809314     1.5637752            -0.0007751    -0.0063055    -0.0064595
  8  O            8.0     2.6861646     1.1509778     0.0000000             0.0009504    -0.0531719     0.0000000
  9  H            1.0     0.4312853    -1.9425086     0.0000000            -0.0154391     0.0086980     0.0000000
 10  H            1.0     4.3247965    -2.3534627     0.0000000            -0.0093090    -0.0101381     0.0000000
 11  H            1.0    -0.6337506     1.9275383     0.0000000            -0.0037845     0.0078059     0.0000000

          MAXIMUM GRADIENT =  0.0531719    RMS GRADIENT = 0.0148870
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0115011605
          PREDICTED ENERGY CHANGE WAS  -0.0089552321 RATIO=  1.284
          SEEKING GEOMETRY STEP SMALLER THAN   0.27350
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.403794
              RFO LAMBDA FOR NON-TS MODES =  -0.01790605
              RFO STEP HAS LENGTH         =   0.341516
          TRIM/QA LAMBDA FOR NON-TS MODES =  -0.04786206
          TRIM/QA STEP HAS LENGTH         =   0.273503
          RADIUS OF STEP TAKEN=   0.27350  CURRENT TRUST RADIUS=   0.27350
1NSERCH=   5

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.2837217135  -0.9444053025   0.0000000000
 C           6.0   1.3668833835  -0.6042074544   0.0000000000
 N           7.0  -1.3368745606   0.6314931082   0.0000000000
 H           1.0  -1.8277943255  -1.2321845752   0.8926289566
 H           1.0  -1.8277943255  -1.2321845752  -0.8926289566
 H           1.0  -1.8582213334   1.0629464450  -0.8356987816
 H           1.0  -1.8582213334   1.0629464450   0.8356987816
 O           8.0   1.4037327020   0.6406198588   0.0000000000
 H           1.0   0.2774942319  -1.0463764576   0.0000000000
 H           1.0   2.3312062960  -1.2193413973   0.0000000000
 H           1.0  -0.3068786186   0.9875553949   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.6723476
 N      1   1.5767945  2    84.6180040
 H      1   1.0842594  3   104.3798695  2   121.8005043  0
 H      1   1.0842594  3   104.3798695  2  -121.8005043  0
 H      3   1.0753357  1   114.6668713  2   121.2195220  0
 H      3   1.0753357  1   114.6668713  2  -121.2195220  0
 O      2   1.2453726  1    99.0093419  3     0.0000000  0
 H      2   1.1757050  8   113.7871707  3     0.0000000  0
 H      2   1.1438131  8   120.8379088  3  -180.0000000  0
 H      3   1.0898036  1   107.1381303  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.6723476 *    1.5767945 *    1.0842594 *    1.0842594 *    2.2489783 *    2.2489783 *  
  2  C               2.6723476 *    0.0000000      2.9727534 *    3.3759602      3.3759602      3.7254657      3.7254657    
  3  N               1.5767945 *    2.9727534 *    0.0000000      2.1239311 *    2.1239311 *    1.0753357 *    1.0753357 *  
  4  H               1.0842594 *    3.3759602      2.1239311 *    0.0000000      1.7852579 *    2.8732680 *    2.2960386 *  
  5  H               1.0842594 *    3.3759602      2.1239311 *    1.7852579 *    0.0000000      2.2960386 *    2.8732680 *  
  6  H               2.2489783 *    3.7254657      1.0753357 *    2.8732680 *    2.2960386 *    0.0000000      1.6713976 *  
  7  H               2.2489783 *    3.7254657      1.0753357 *    2.2960386 *    2.8732680 *    1.6713976 *    0.0000000    
  8  O               3.1200506      1.2453726 *    2.7406225 *    3.8401758      3.8401758      3.3936848      3.3936848    
  9  H               1.5645425 *    1.1757050 *    2.3283971 *    2.2942430 *    2.2942430 *    3.1159134      3.1159134    
 10  H               3.6253682      1.1438131 *    4.1085771      4.2537322      4.2537322      4.8434011      4.8434011    
 11  H               2.1648775 *    2.3098026 *    1.0898036 *    2.8349985 *    2.8349985 *    1.7637291 *    1.7637291 *  

                    O              H              H              H         

  1  C               3.1200506      1.5645425 *    3.6253682      2.1648775 *  
  2  C               1.2453726 *    1.1757050 *    1.1438131 *    2.3098026 *  
  3  N               2.7406225 *    2.3283971 *    4.1085771      1.0898036 *  
  4  H               3.8401758      2.2942430 *    4.2537322      2.8349985 *  
  5  H               3.8401758      2.2942430 *    4.2537322      2.8349985 *  
  6  H               3.3936848      3.1159134      4.8434011      1.7637291 *  
  7  H               3.3936848      3.1159134      4.8434011      1.7637291 *  
  8  O               0.0000000      2.0283909 *    2.0783799 *    1.7454384 *  
  9  H               2.0283909 *    0.0000000      2.0609828 *    2.1162161 *  
 10  H               2.0783799 *    2.0609828 *    0.0000000      3.4394601    
 11  H               1.7454384 *    2.1162161 *    3.4394601      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =      27.6   (   0.5 MIN) IS 17.24 PERCENT OF REAL TIME OF     160.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55442
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.30  TOTAL CPU TIME =      28.9   (   0.5 MIN) IS 17.09 PERCENT OF REAL TIME OF     169.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.160151616  -200.160151616   0.026929472   0.020938331
   2  1  -200.162369865    -0.002218249   0.010797239   0.005781719
   3  2  -200.162601399    -0.000231534   0.004687932   0.002201370
   4  3  -200.162625199    -0.000023800   0.002289707   0.000916549
   5  4  -200.162628955    -0.000003757   0.000788906   0.000318453
   6  5  -200.162629432    -0.000000477   0.000438267   0.000116046
   7  6  -200.162629515    -0.000000083   0.000048663   0.000015606
   8  7  -200.162629516    -0.000000001   0.000007615   0.000001948
   9  8  -200.162629516     0.000000000   0.000000964   0.000000337

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

 FINAL ENERGY IS     -200.1626295165 AFTER   9 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.38  TOTAL CPU TIME =      30.3   (   0.5 MIN) IS 16.54 PERCENT OF REAL TIME OF     183.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.35  TOTAL CPU TIME =      30.6   (   0.5 MIN) IS 16.64 PERCENT OF REAL TIME OF     184.0
 SCHWARZ SCREENING SKIPPED        858 BLOCKS, COMPUTED       6371 BLOCKS

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

        STEP CPU TIME =    2.12  TOTAL CPU TIME =      32.7   (   0.5 MIN) IS 17.32 PERCENT OF REAL TIME OF     189.0

          NSERCH=  5     ENERGY=    -200.1626295

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

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

  1  C            6.0    -2.4258823    -1.7846672     0.0000000            -0.0040169     0.0040993     0.0000000
  2  C            6.0     2.5830351    -1.1417865     0.0000000            -0.0286708    -0.0126382     0.0000000
  3  N            7.0    -2.5263266     1.1933489     0.0000000             0.0264039    -0.0323290     0.0000000
  4  H            1.0    -3.4540304    -2.3284912     1.6868241             0.0168666     0.0000098    -0.0021260
  5  H            1.0    -3.4540304    -2.3284912    -1.6868241             0.0168666     0.0000098     0.0021260
  6  H            1.0    -3.5115291     2.0086775    -1.5792417            -0.0217484     0.0135178    -0.0202631
  7  H            1.0    -3.5115291     2.0086775     1.5792417            -0.0217484     0.0135178     0.0202631
  8  O            8.0     2.6526702     1.2105960     0.0000000             0.0074533     0.0073988     0.0000000
  9  H            1.0     0.5243881    -1.9773648     0.0000000            -0.0012844     0.0129976     0.0000000
 10  H            1.0     4.4053411    -2.3042211     0.0000000             0.0118405    -0.0176975     0.0000000
 11  H            1.0    -0.5799165     1.8662091     0.0000000            -0.0019618     0.0111137     0.0000000

          MAXIMUM GRADIENT =  0.0323290    RMS GRADIENT = 0.0138491
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0073669128
          PREDICTED ENERGY CHANGE WAS  -0.0093464558 RATIO=  0.788
          SEEKING GEOMETRY STEP SMALLER THAN   0.38679
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.529705
              RFO LAMBDA FOR NON-TS MODES =  -0.01575206
              RFO STEP HAS LENGTH         =   0.405478
          TRIM/QA LAMBDA FOR NON-TS MODES =  -0.01904144
          TRIM/QA STEP HAS LENGTH         =   0.386792
          RADIUS OF STEP TAKEN=   0.38679  CURRENT TRUST RADIUS=   0.38679
1NSERCH=   6

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.3032950533  -0.9791967487   0.0000000000
 C           6.0   1.3898700998  -0.5862076218   0.0000000000
 N           7.0  -1.3516105769   0.6241067697   0.0000000000
 H           1.0  -1.9220428477  -1.2180814739   0.8717385422
 H           1.0  -1.9220428477  -1.2180814739  -0.8717385422
 H           1.0  -1.8228024550   1.0622641326  -0.8169819256
 H           1.0  -1.8228024550   1.0622641326   0.8169819256
 O           8.0   1.3771004827   0.6734449264   0.0000000000
 H           1.0   0.3441220308  -1.0802601408   0.0000000000
 H           1.0   2.3761780179  -1.1672529905   0.0000000000
 H           1.0  -0.2628639928   0.9338619780   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.7216868
 N      1   1.6040313  2    83.4240264
 H      1   1.0953734  3   101.5937759  2   125.6676894  0
 H      1   1.0953734  3   101.5937759  2  -125.6676894  0
 H      3   1.0399342  1   115.7718388  2   119.2632564  0
 H      3   1.0399342  1   115.7718388  2  -119.2632564  0
 O      2   1.2597173  1    97.7212475  3     0.0000000  0
 H      2   1.1565798  8   114.7070817  3     0.0000000  0
 H      2   1.1447345  8   121.0836403  3  -180.0000000  0
 H      3   1.1319529  1   104.1552990  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.7216868 *    1.6040313 *    1.0953734 *    1.0953734 *    2.2594048 *    2.2594048 *  
  2  C               2.7216868 *    0.0000000      2.9967611 *    3.4825221      3.4825221      3.7021863      3.7021863    
  3  N               1.6040313 *    2.9967611 *    0.0000000      2.1163597 *    2.1163597 *    1.0399342 *    1.0399342 *  
  4  H               1.0953734 *    3.4825221      2.1163597 *    0.0000000      1.7434771 *    2.8392960 *    2.2831608 *  
  5  H               1.0953734 *    3.4825221      2.1163597 *    1.7434771 *    0.0000000      2.2831608 *    2.8392960 *  
  6  H               2.2594048 *    3.7021863      1.0399342 *    2.8392960 *    2.2831608 *    0.0000000      1.6339639 *  
  7  H               2.2594048 *    3.7021863      1.0399342 *    2.2831608 *    2.8392960 *    1.6339639 *    0.0000000    
  8  O               3.1489276      1.2597173 *    2.7291571 *    3.9015570      3.9015570      3.3253599      3.3253599    
  9  H               1.6505141 *    1.1565798 *    2.4042412 *    2.4319593 *    2.4319593 *    3.1549059      3.1549059    
 10  H               3.6842757      1.1447345 *    4.1358648      4.3860249      4.3860249      4.8238618      4.8238618    
 11  H               2.1776801 *    2.2454713 *    1.1319529 *    2.8537104 *    2.8537104 *    1.7656032 *    1.7656032 *  

                    O              H              H              H         

  1  C               3.1489276      1.6505141 *    3.6842757      2.1776801 *  
  2  C               1.2597173 *    1.1565798 *    1.1447345 *    2.2454713 *  
  3  N               2.7291571 *    2.4042412 *    4.1358648      1.1319529 *  
  4  H               3.9015570      2.4319593 *    4.3860249      2.8537104 *  
  5  H               3.9015570      2.4319593 *    4.3860249      2.8537104 *  
  6  H               3.3253599      3.1549059      4.8238618      1.7656032 *  
  7  H               3.3253599      3.1549059      4.8238618      1.7656032 *  
  8  O               0.0000000      2.0353196 *    2.0943554 *    1.6605121 *  
  9  H               2.0353196 *    0.0000000      2.0339172 *    2.1035969 *  
 10  H               2.0943554 *    2.0339172 *    0.0000000      3.3733110    
 11  H               1.6605121 *    2.1035969 *    3.3733110      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =      32.9   (   0.5 MIN) IS 17.31 PERCENT OF REAL TIME OF     190.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55430
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.28  TOTAL CPU TIME =      34.2   (   0.6 MIN) IS 16.74 PERCENT OF REAL TIME OF     204.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.166907490  -200.166907490   0.069636286   0.032306234
   2  1  -200.170942174    -0.004034683   0.032358146   0.008940576
   3  2  -200.171374389    -0.000432215   0.006246373   0.001680537
   4  3  -200.171395384    -0.000020995   0.001895714   0.001657057
   5  4  -200.171398333    -0.000002949   0.000381978   0.000237896
   6  5  -200.171398572    -0.000000239   0.000227768   0.000097301
   7  6  -200.171398615    -0.000000043   0.000086625   0.000020470
   8  7  -200.171398619    -0.000000005   0.000009965   0.000002902
   9  8  -200.171398619     0.000000000   0.000001349   0.000000598

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

 FINAL ENERGY IS     -200.1713986195 AFTER   9 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.39  TOTAL CPU TIME =      35.6   (   0.6 MIN) IS 16.16 PERCENT OF REAL TIME OF     220.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.36  TOTAL CPU TIME =      35.9   (   0.6 MIN) IS 16.32 PERCENT OF REAL TIME OF     220.0
 SCHWARZ SCREENING SKIPPED        894 BLOCKS, COMPUTED       6335 BLOCKS

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

        STEP CPU TIME =    2.10  TOTAL CPU TIME =      38.0   (   0.6 MIN) IS 16.82 PERCENT OF REAL TIME OF     226.0

          NSERCH=  6     ENERGY=    -200.1713986

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

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

  1  C            6.0    -2.4628705    -1.8504135     0.0000000             0.0121365     0.0009059     0.0000000
  2  C            6.0     2.6264736    -1.1077718     0.0000000            -0.0307857    -0.0387536     0.0000000
  3  N            7.0    -2.5541736     1.1793908     0.0000000            -0.0505159    -0.0077073     0.0000000
  4  H            1.0    -3.6321343    -2.3018402     1.6473470             0.0072259     0.0001498    -0.0012709
  5  H            1.0    -3.6321343    -2.3018402    -1.6473470             0.0072259     0.0001498     0.0012709
  6  H            1.0    -3.4445972     2.0073881    -1.5438720            -0.0016436     0.0006112     0.0062594
  7  H            1.0    -3.4445972     2.0073881     1.5438720            -0.0016436     0.0006112    -0.0062594
  8  O            8.0     2.6023426     1.2726264     0.0000000             0.0124595     0.0382170     0.0000000
  9  H            1.0     0.6502963    -2.0413957     0.0000000             0.0040248     0.0107262     0.0000000
 10  H            1.0     4.4903254    -2.2057883     0.0000000             0.0164135    -0.0183072     0.0000000
 11  H            1.0    -0.4967409     1.7647432     0.0000000             0.0251028     0.0133970     0.0000000

          MAXIMUM GRADIENT =  0.0505159    RMS GRADIENT = 0.0161080
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0087691030
          PREDICTED ENERGY CHANGE WAS  -0.0090424696 RATIO=  0.970
          SEEKING GEOMETRY STEP SMALLER THAN   0.50000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.609563
              RFO LAMBDA FOR NON-TS MODES =  -0.01377855
              RFO STEP HAS LENGTH         =   0.422907
          RADIUS OF STEP TAKEN=   0.42291  CURRENT TRUST RADIUS=   0.50000
1NSERCH=   7

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.3259863809  -1.0062779953   0.0000000000
 C           6.0   1.4087977691  -0.5479803475   0.0000000000
 N           7.0  -1.3040010126   0.6184115548   0.0000000000
 H           1.0  -2.0279455920  -1.2074387036   0.8600984099
 H           1.0  -2.0279455920  -1.2074387036  -0.8600984099
 H           1.0  -1.7879417973   1.0621500220  -0.8083721328
 H           1.0  -1.7879417973   1.0621500220   0.8083721328
 O           8.0   1.3462826447   0.6877476532   0.0000000000
 H           1.0   0.4149749684  -1.1212316646   0.0000000000
 H           1.0   2.4182231450  -1.0988828456   0.0000000000
 H           1.0  -0.2467059524   0.8656524979   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.7729192
 N      1   1.6248383  2    79.7114366
 H      1   1.1282649  3   100.7599166  2   129.1076245  0
 H      1   1.1282649  3   100.7599166  2  -129.1076245  0
 H      3   1.0414260  1   114.8194834  2   121.2172683  0
 H      3   1.0414260  1   114.8194834  2  -121.2172683  0
 O      2   1.2373083  1    96.6171738  3     0.0000000  0
 H      2   1.1473015  8   117.0808600  3     0.0000000  0
 H      2   1.1499709  8   121.5199888  3  -180.0000000  0
 H      3   1.0858181  1   103.9369893  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.7729192 *    1.6248383 *    1.1282649 *    1.1282649 *    2.2683172 *    2.2683172 *  
  2  C               2.7729192 *    0.0000000      2.9529218 *    3.6035898      3.6035898      3.6694862      3.6694862    
  3  N               1.6248383 *    2.9529218 *    0.0000000      2.1442001 *    2.1442001 *    1.0414260 *    1.0414260 *  
  4  H               1.1282649 *    3.6035898      2.1442001 *    0.0000000      1.7201968 *    2.8270884 *    2.2828295 *  
  5  H               1.1282649 *    3.6035898      2.1442001 *    1.7201968 *    0.0000000      2.2828295 *    2.8270884 *  
  6  H               2.2683172 *    3.6694862      1.0414260 *    2.8270884 *    2.2828295 *    0.0000000      1.6167443 *  
  7  H               2.2683172 *    3.6694862      1.0414260 *    2.2828295 *    2.8270884 *    1.6167443 *    0.0000000    
  8  O               3.1639761      1.2373083 *    2.6511905 *    3.9644567      3.9644567      3.2583747      3.2583747    
  9  H               1.7447524 *    1.1473015 *    2.4456568 *    2.5913436 *    2.5913436 *    3.2052244      3.2052244    
 10  H               3.7453545      1.1499709 *    4.0992747      4.5298974      4.5298974      4.7974318      4.7974318    
 11  H               2.1607800 *    2.1769360 *    1.0858181 *    2.8653605 *    2.8653605 *    1.7514236 *    1.7514236 *  

                    O              H              H              H         

  1  C               3.1639761      1.7447524 *    3.7453545      2.1607800 *  
  2  C               1.2373083 *    1.1473015 *    1.1499709 *    2.1769360 *  
  3  N               2.6511905 *    2.4456568 *    4.0992747      1.0858181 *  
  4  H               3.9644567      2.5913436 *    4.5298974      2.8653605 *  
  5  H               3.9644567      2.5913436 *    4.5298974      2.8653605 *  
  6  H               3.2583747      3.2052244      4.7974318      1.7514236 *  
  7  H               3.2583747      3.2052244      4.7974318      1.7514236 *  
  8  O               0.0000000      2.0346351 *    2.0835319 *    1.6028920 *  
  9  H               2.0346351 *    0.0000000      2.0033728 *    2.0941658 *  
 10  H               2.0835319 *    2.0033728 *    0.0000000      3.3107773    
 11  H               1.6028920 *    2.0941658 *    3.3107773      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =      38.2   (   0.6 MIN) IS 16.74 PERCENT OF REAL TIME OF     228.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55462
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.30  TOTAL CPU TIME =      39.5   (   0.7 MIN) IS 16.58 PERCENT OF REAL TIME OF     238.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.173561828  -200.173561828   0.061879657   0.025694035
   2  1  -200.177573628    -0.004011801   0.027885123   0.006796835
   3  2  -200.178033346    -0.000459717   0.005762310   0.001969788
   4  3  -200.178060781    -0.000027435   0.001127648   0.000703093
   5  4  -200.178063890    -0.000003109   0.000805686   0.000401650
   6  5  -200.178064483    -0.000000594   0.000217737   0.000069405
   7  6  -200.178064531    -0.000000048   0.000114462   0.000021448
   8  7  -200.178064536    -0.000000005   0.000008886   0.000003884
   9  8  -200.178064536     0.000000000   0.000002687   0.000001136

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

 FINAL ENERGY IS     -200.1780645362 AFTER   9 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.41  TOTAL CPU TIME =      40.9   (   0.7 MIN) IS 16.15 PERCENT OF REAL TIME OF     253.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.36  TOTAL CPU TIME =      41.2   (   0.7 MIN) IS 16.23 PERCENT OF REAL TIME OF     254.0
 SCHWARZ SCREENING SKIPPED        892 BLOCKS, COMPUTED       6337 BLOCKS

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

        STEP CPU TIME =    2.06  TOTAL CPU TIME =      43.3   (   0.7 MIN) IS 16.58 PERCENT OF REAL TIME OF     261.0

          NSERCH=  7     ENERGY=    -200.1780645

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

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

  1  C            6.0    -2.5057509    -1.9015897     0.0000000             0.0470933     0.0124113     0.0000000
  2  C            6.0     2.6622418    -1.0355327     0.0000000            -0.0328190     0.0104617     0.0000000
  3  N            7.0    -2.4642046     1.1686284     0.0000000             0.0026465     0.0085514     0.0000000
  4  H            1.0    -3.8322615    -2.2817283     1.6253503            -0.0150009    -0.0069598     0.0104613
  5  H            1.0    -3.8322615    -2.2817283    -1.6253503            -0.0150009    -0.0069598    -0.0104613
  6  H            1.0    -3.3787201     2.0071725    -1.5276018            -0.0079236     0.0009962     0.0068285
  7  H            1.0    -3.3787201     2.0071725     1.5276018            -0.0079236     0.0009962    -0.0068285
  8  O            8.0     2.5441053     1.2996546     0.0000000             0.0084093     0.0002522     0.0000000
  9  H            1.0     0.7841890    -2.1188206     0.0000000             0.0020951     0.0042232     0.0000000
 10  H            1.0     4.5697791    -2.0765875     0.0000000             0.0209838    -0.0187687     0.0000000
 11  H            1.0    -0.4662066     1.6358460     0.0000000            -0.0025601    -0.0052041     0.0000000

          MAXIMUM GRADIENT =  0.0470933    RMS GRADIENT = 0.0129619
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0066659167
          PREDICTED ENERGY CHANGE WAS  -0.0081214221 RATIO=  0.821
          SEEKING GEOMETRY STEP SMALLER THAN   0.50000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.306136
          RADIUS OF STEP TAKEN=   0.30614  CURRENT TRUST RADIUS=   0.50000
1NSERCH=   8

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.3990467664  -1.0318831032   0.0000000000
 C           6.0   1.4328295497  -0.5251881481   0.0000000000
 N           7.0  -1.2927794017   0.5972334517   0.0000000000
 H           1.0  -2.0762275750  -1.1922543362   0.8427142403
 H           1.0  -2.0762275750  -1.1922543362  -0.8427142403
 H           1.0  -1.7494033311   1.0584103282  -0.8103983493
 H           1.0  -1.7494033311   1.0584103282   0.8103983493
 O           8.0   1.3192945577   0.6931878043   0.0000000000
 H           1.0   0.4624308563  -1.1555384216   0.0000000000
 H           1.0   2.4326668557  -1.0364695990   0.0000000000
 H           1.0  -0.2243234364   0.8332075216   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.8768495
 N      1   1.6325788  2    76.1235487
 H      1   1.0929136  3   100.7636259  2   128.2903787  0
 H      1   1.0929136  3   100.7636259  2  -128.2903787  0
 H      3   1.0382365  1   114.4955582  2   120.9343936  0
 H      3   1.0382365  1   114.4955582  2  -120.9343936  0
 O      2   1.2236544  1    94.8205691  3     0.0000000  0
 H      2   1.1571582  8   117.6831305  3     0.0000000  0
 H      2   1.1229797  8   122.4073594  3  -180.0000000  0
 H      3   1.0942038  1   106.1862677  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.8768495 *    1.6325788 *    1.0929136 *    1.0929136 *    2.2691015 *    2.2691015 *  
  2  C               2.8768495 *    0.0000000      2.9476727 *    3.6699627      3.6699627      3.6457010      3.6457010    
  3  N               1.6325788 *    2.9476727 *    0.0000000      2.1274926 *    2.1274926 *    1.0382365 *    1.0382365 *  
  4  H               1.0929136 *    3.6699627      2.1274926 *    0.0000000      1.6854285 *    2.8115986 *    2.2744999 *  
  5  H               1.0929136 *    3.6699627      2.1274926 *    1.6854285 *    0.0000000      2.2744999 *    2.8115986 *  
  6  H               2.2691015 *    3.6457010      1.0382365 *    2.8115986 *    2.2744999 *    0.0000000      1.6207967 *  
  7  H               2.2691015 *    3.6457010      1.0382365 *    2.2744999 *    2.8115986 *    1.6207967 *    0.0000000    
  8  O               3.2195107      1.2236544 *    2.6138358 *    3.9742458      3.9742458      3.1948458      3.1948458    
  9  H               1.8655802 *    1.1571582 *    2.4805186 *    2.6751265 *    2.6751265 *    3.2327272      3.2327272    
 10  H               3.8317164      1.1229797 *    4.0679154      4.5896149      4.5896149      4.7471021      4.7471021    
 11  H               2.2042091 *    2.1427540 *    1.0942038 *    2.8709253 *    2.8709253 *    1.7416459 *    1.7416459 *  

                    O              H              H              H         

  1  C               3.2195107      1.8655802 *    3.8317164      2.2042091 *  
  2  C               1.2236544 *    1.1571582 *    1.1229797 *    2.1427540 *  
  3  N               2.6138358 *    2.4805186 *    4.0679154      1.0942038 *  
  4  H               3.9742458      2.6751265 *    4.5896149      2.8709253 *  
  5  H               3.9742458      2.6751265 *    4.5896149      2.8709253 *  
  6  H               3.1948458      3.2327272      4.7471021      1.7416459 *  
  7  H               3.1948458      3.2327272      4.7471021      1.7416459 *  
  8  O               0.0000000      2.0376467 *    2.0570155 *    1.5499555 *  
  9  H               2.0376467 *    0.0000000      1.9738306 *    2.1039824 *  
 10  H               2.0570155 *    1.9738306 *    0.0000000      3.2488906    
 11  H               1.5499555 *    2.1039824 *    3.2488906      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =      43.4   (   0.7 MIN) IS 16.51 PERCENT OF REAL TIME OF     263.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55472
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.31  TOTAL CPU TIME =      44.7   (   0.7 MIN) IS 16.51 PERCENT OF REAL TIME OF     271.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.179871558  -200.179871558   0.029635706   0.019510810
   2  1  -200.182474912    -0.002603354   0.013477427   0.005256820
   3  2  -200.182784182    -0.000309270   0.005499248   0.002288452
   4  3  -200.182808600    -0.000024419   0.002038052   0.000877891
   5  4  -200.182811673    -0.000003073   0.000915823   0.000320097
   6  5  -200.182812123    -0.000000451   0.000146334   0.000072218
   7  6  -200.182812145    -0.000000021   0.000024999   0.000014817
   8  7  -200.182812146    -0.000000001   0.000004992   0.000002075

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

 FINAL ENERGY IS     -200.1828121459 AFTER   8 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.22  TOTAL CPU TIME =      46.0   (   0.8 MIN) IS 16.41 PERCENT OF REAL TIME OF     280.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.38  TOTAL CPU TIME =      46.3   (   0.8 MIN) IS 16.49 PERCENT OF REAL TIME OF     281.0
 SCHWARZ SCREENING SKIPPED        886 BLOCKS, COMPUTED       6343 BLOCKS

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

        STEP CPU TIME =    2.06  TOTAL CPU TIME =      48.4   (   0.8 MIN) IS 16.63 PERCENT OF REAL TIME OF     291.0

          NSERCH=  8     ENERGY=    -200.1828121

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

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

  1  C            6.0    -2.6438150    -1.9499763     0.0000000            -0.0084736    -0.0017936     0.0000000
  2  C            6.0     2.7076552    -0.9924617     0.0000000             0.0002578     0.0411308     0.0000000
  3  N            7.0    -2.4429988     1.1286076     0.0000000            -0.0040711     0.0098733     0.0000000
  4  H            1.0    -3.9235012    -2.2530340     1.5924990             0.0048232    -0.0022181    -0.0109923
  5  H            1.0    -3.9235012    -2.2530340    -1.5924990             0.0048232    -0.0022181     0.0109923
  6  H            1.0    -3.3058929     2.0001055    -1.5314308            -0.0034865    -0.0007174     0.0076245
  7  H            1.0    -3.3058929     2.0001055     1.5314308            -0.0034865    -0.0007174    -0.0076245
  8  O            8.0     2.4931052     1.3099350     0.0000000             0.0053832    -0.0292386     0.0000000
  9  H            1.0     0.8738676    -2.1836510     0.0000000            -0.0054681    -0.0040870     0.0000000
 10  H            1.0     4.5970738    -1.9586435     0.0000000             0.0037610    -0.0089526     0.0000000
 11  H            1.0    -0.4239098     1.5745339     0.0000000             0.0059375    -0.0010614     0.0000000

          MAXIMUM GRADIENT =  0.0411308    RMS GRADIENT = 0.0101230
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0047476098
          PREDICTED ENERGY CHANGE WAS  -0.0049702697 RATIO=  0.955
          SEEKING GEOMETRY STEP SMALLER THAN   0.50000
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.215682
          RADIUS OF STEP TAKEN=   0.21568  CURRENT TRUST RADIUS=   0.50000
1NSERCH=   9

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4194797983  -1.0462239600   0.0000000000
 C           6.0   1.4486926751  -0.5291069128   0.0000000000
 N           7.0  -1.2866768392   0.5719902733   0.0000000000
 H           1.0  -2.1204861469  -1.1797064624   0.8499722160
 H           1.0  -2.1204861469  -1.1797064624  -0.8499722160
 H           1.0  -1.7212230464   1.0581801671  -0.8207117069
 H           1.0  -1.7212230464   1.0581801671   0.8207117069
 O           8.0   1.2894283188   0.7032720848   0.0000000000
 H           1.0   0.4997017198  -1.1711471155   0.0000000000
 H           1.0   2.4442514279  -0.9916429313   0.0000000000
 H           1.0  -0.2126887147   0.8127726417   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.9144165
 N      1   1.6236545  2    75.0880442
 H      1   1.1098109  3    99.8771308  2   128.9774270  0
 H      1   1.1098109  3    99.8771308  2  -128.9774270  0
 H      3   1.0482265  1   115.3635198  2   119.9485998  0
 H      3   1.0482265  1   115.3635198  2  -119.9485998  0
 O      2   1.2426275  1    92.8566355  3     0.0000000  0
 H      2   1.1457746  8   116.7166250  3     0.0000000  0
 H      2   1.0977599  8   122.2832607  3  -180.0000000  0
 H      3   1.1006483  1   107.3280682  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.9144165 *    1.6236545 *    1.1098109 *    1.1098109 *    2.2788448 *    2.2788448 *  
  2  C               2.9144165 *    0.0000000      2.9486711 *    3.7262273      3.7262273      3.6388753      3.6388753    
  3  N               1.6236545 *    2.9486711 *    0.0000000      2.1180491 *    2.1180491 *    1.0482265 *    1.0482265 *  
  4  H               1.1098109 *    3.7262273      2.1180491 *    0.0000000      1.6999444 *    2.8211225 *    2.2734124 *  
  5  H               1.1098109 *    3.7262273      2.1180491 *    1.6999444 *    0.0000000      2.2734124 *    2.8211225 *  
  6  H               2.2788448 *    3.6388753      1.0482265 *    2.8211225 *    2.2734124 *    0.0000000      1.6414234 *  
  7  H               2.2788448 *    3.6388753      1.0482265 *    2.2734124 *    2.8211225 *    1.6414234 *    0.0000000    
  8  O               3.2247356      1.2426275 *    2.5794481 *    3.9869258      3.9869258      3.1406288      3.1406288    
  9  H               1.9232430 *    1.1457746 *    2.4959320 *    2.7546162 *    2.7546162 *    3.2520724      3.2520724    
 10  H               3.8641167      1.0977599 *    4.0453399      4.6470044      4.6470044      4.7145010      4.7145010    
 11  H               2.2163513 *    2.1356097 *    1.1006483 *    2.8865406 *    2.8865406 *    1.7347819 *    1.7347819 *  

                    O              H              H              H         

  1  C               3.2247356      1.9232430 *    3.8641167      2.2163513 *  
  2  C               1.2426275 *    1.1457746 *    1.0977599 *    2.1356097 *  
  3  N               2.5794481 *    2.4959320 *    4.0453399      1.1006483 *  
  4  H               3.9869258      2.7546162 *    4.6470044      2.8865406 *  
  5  H               3.9869258      2.7546162 *    4.6470044      2.8865406 *  
  6  H               3.1406288      3.2520724      4.7145010      1.7347819 *  
  7  H               3.1406288      3.2520724      4.7145010      1.7347819 *  
  8  O               0.0000000      2.0339900 *    2.0509396 *    1.5061029 *  
  9  H               2.0339900 *    0.0000000      1.9528173 *    2.1079463 *  
 10  H               2.0509396 *    1.9528173 *    0.0000000      3.2117357    
 11  H               1.5061029 *    2.1079463 *    3.2117357      0.0000000    

  * ... LESS THAN  3.000

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

        STEP CPU TIME =    0.15  TOTAL CPU TIME =      48.5   (   0.8 MIN) IS 16.57 PERCENT OF REAL TIME OF     293.0
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               55450
          6 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =    1.27  TOTAL CPU TIME =      49.8   (   0.8 MIN) IS 16.33 PERCENT OF REAL TIME OF     305.0

 ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  -200.182456094  -200.182456094   0.021944424   0.017053722
   2  1  -200.183934169    -0.001478076   0.008004758   0.003552698
   3  2  -200.184082097    -0.000147928   0.002007605   0.001305511
   4  3  -200.184090987    -0.000008889   0.001132406   0.001049151
   5  4  -200.184092699    -0.000001712   0.000491718   0.000222694
   6  5  -200.184092930    -0.000000231   0.000150522   0.000061000
   7  6  -200.184092948    -0.000000018   0.000057731   0.000013738
   8  7  -200.184092950    -0.000000001   0.000004482   0.000001621
   9  8  -200.184092950     0.000000000   0.000001328   0.000000474

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

 FINAL ENERGY IS     -200.1840929498 AFTER   9 ITERATIONS

          --------------------
          SPIN SZ   =    0.000
          S-SQUARED =    0.000
          --------------------
 ...... END OF UHF CALCULATION ......

        STEP CPU TIME =    1.36  TOTAL CPU TIME =      51.2   (   0.9 MIN) IS 16.25 PERCENT OF REAL TIME OF     315.0
 ..... END OF 1-ELECTRON GRADIENT ......

        STEP CPU TIME =    0.36  TOTAL CPU TIME =      51.5   (   0.9 MIN) IS 16.31 PERCENT OF REAL TIME OF     316.0
 SCHWARZ SCREENING SKIPPED        882 BLOCKS, COMPUTED       6347 BLOCKS

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

        STEP CPU TIME =    2.08  TOTAL CPU TIME =      53.6   (   0.9 MIN) IS 16.60 PERCENT OF REAL TIME OF     323.0

          NSERCH=  9     ENERGY=    -200.1840929

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

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

  1  C            6.0    -2.6824279    -1.9770766     0.0000000             0.0089027     0.0022096     0.0000000
  2  C            6.0     2.7376322    -0.9998671     0.0000000             0.0225809    -0.0131844     0.0000000
  3  N            7.0    -2.4314667     1.0809049     0.0000000            -0.0022153    -0.0117244     0.0000000
  4  H            1.0    -4.0071378    -2.2293220     1.6062146            -0.0046764    -0.0018171    -0.0004108
  5  H            1.0    -4.0071378    -2.2293220    -1.6062146            -0.0046764    -0.0018171     0.0004108
  6  H            1.0    -3.2526399     1.9996706    -1.5509202            -0.0042334     0.0052949    -0.0026616
  7  H            1.0    -3.2526399     1.9996706     1.5509202            -0.0042334     0.0052949     0.0026616
  8  O            8.0     2.4366662     1.3289915     0.0000000            -0.0049327     0.0112599     0.0000000
  9  H            1.0     0.9442993    -2.2131471     0.0000000            -0.0022571     0.0003863     0.0000000
 10  H            1.0     4.6189654    -1.8739334     0.0000000            -0.0131571     0.0010655     0.0000000
 11  H            1.0    -0.4019234     1.5359176     0.0000000             0.0088980     0.0030319     0.0000000

          MAXIMUM GRADIENT =  0.0225809    RMS GRADIENT = 0.0067104
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0012808039
          PREDICTED ENERGY CHANGE WAS  -0.0019752548 RATIO=  0.648
          SEEKING GEOMETRY STEP SMALLER THAN   0.21568
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR LAMBDA                  =   0.00000000
               NR STEP HAS LENGTH         =   0.070508
          RADIUS OF STEP TAKEN=   0.07051  CURRENT TRUST RADIUS=   0.21568
1     ***** FAILURE TO LOCATE STATIONARY POINT, NSERCH=   10 *****
 TOO LITTLE TIME TO DO ANOTHER POINT, TIME USED=           53.6
 TIMLIM GIVEN=           60.0 NEXT POINT NEEDS=            8.0 SECONDS
     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

     test                                                                            
     --------------------------------------------------------------------------------

 **** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

 THE NEXT PREDICTED SET OF COORDINATES FOLLOWS.  THEIR
 ENERGY AND GRADIENT IS UNKNOWN.  YOU MAY PREFER TO RESTART
 WITH SOME OTHER COORDINATES THAN THESE.

 YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
 WHOSE ENERGY IS LOWEST.  RESTART "SADPOINT" RUNS WITH THE
 COORDINATES WHOSE RMS GRADIENT IS SMALLEST.  THESE ARE NOT
 ALWAYS THE LAST POINT COMPUTED!
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4327440071  -1.0512308989   0.0000000000
 C           6.0   1.4338874116  -0.5314894889   0.0000000000
 N           7.0  -1.2811646559   0.5806392297   0.0000000000
 H           1.0  -2.1197343502  -1.1745735712   0.8546896540
 H           1.0  -2.1197343502  -1.1745735712  -0.8546896540
 H           1.0  -1.7106587703   1.0515314288  -0.8218607790
 H           1.0  -1.7106587703   1.0515314288   0.8218607790
 O           8.0   1.2875713714   0.7014390685   0.0000000000
 H           1.0   0.5061808470  -1.1726716280   0.0000000000
 H           1.0   2.4532272719  -0.9814395375   0.0000000000
 H           1.0  -0.2263615953   0.8076990294   0.0000000000
 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4327440071  -1.0512308989   0.0000000000
 C           6.0   1.4338874116  -0.5314894889   0.0000000000
 N           7.0  -1.2811646559   0.5806392297   0.0000000000
 H           1.0  -2.1197343502  -1.1745735712   0.8546896540
 H           1.0  -2.1197343502  -1.1745735712  -0.8546896540
 H           1.0  -1.7106587703   1.0515314288  -0.8218607790
 H           1.0  -1.7106587703   1.0515314288   0.8218607790
 O           8.0   1.2875713714   0.7014390685   0.0000000000
 H           1.0   0.5061808470  -1.1726716280   0.0000000000
 H           1.0   2.4532272719  -0.9814395375   0.0000000000
 H           1.0  -0.2263615953   0.8076990294   0.0000000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   2.9133669
 N      1   1.6388949  2    74.4166870
 H      1   1.1034779  3    99.7225757  2   128.2026275  0
 H      1   1.1034779  3    99.7225757  2  -128.2026275  0
 H      3   1.0400287  1   114.3703596  2   119.8273596  0
 H      3   1.0400287  1   114.3703596  2  -119.8273596  0
 O      2   1.2415801  1    93.5086712  3     0.0000000  0
 H      2   1.1277207  8   117.8823534  3     0.0000000  0
 H      2   1.1142301  8   120.5851373  3  -180.0000000  0
 H      3   1.0789651  1   107.4550681  2     0.0000000  0

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

                    C              C              N              H              H              H              H         

  1  C               0.0000000      2.9133669 *    1.6388949 *    1.1034779 *    1.1034779 *    2.2747090 *    2.2747090 *  
  2  C               2.9133669 *    0.0000000      2.9339969 *    3.7111022      3.7111022      3.6151876      3.6151876    
  3  N               1.6388949 *    2.9339969 *    0.0000000      2.1247272 *    2.1247272 *    1.0400287 *    1.0400287 *  
  4  H               1.1034779 *    3.7111022      2.1247272 *    0.0000000      1.7093793 *    2.8166838 *    2.2636175 *  
  5  H               1.1034779 *    3.7111022      2.1247272 *    1.7093793 *    0.0000000      2.2636175 *    2.8166838 *  
  6  H               2.2747090 *    3.6151876      1.0400287 *    2.8166838 *    2.2636175 *    0.0000000      1.6437216 *  
  7  H               2.2747090 *    3.6151876      1.0400287 *    2.2636175 *    2.8166838 *    1.6437216 *    0.0000000    
  8  O               3.2360420      1.2415801 *    2.5715749 *    3.9824176      3.9824176      3.1284827      3.1284827    
  9  H               1.9427242 *    1.1277207 *    2.5037378 *    2.7615084 *    2.7615084 *    3.2460610      3.2460610    
 10  H               3.8865979      1.1142301 *    4.0479344      4.6561543      4.6561543      4.7059933      4.7059933    
 11  H               2.2160729 *    2.1330384 *    1.0789651 *    2.8713689 *    2.8713689 *    1.7140734 *    1.7140734 *  

                    O              H              H              H         

  1  C               3.2360420      1.9427242 *    3.8865979      2.2160729 *  
  2  C               1.2415801 *    1.1277207 *    1.1142301 *    2.1330384 *  
  3  N               2.5715749 *    2.5037378 *    4.0479344      1.0789651 *  
  4  H               3.9824176      2.7615084 *    4.6561543      2.8713689 *  
  5  H               3.9824176      2.7615084 *    4.6561543      2.8713689 *  
  6  H               3.1284827      3.2460610      4.7059933      1.7140734 *  
  7  H               3.1284827      3.2460610      4.7059933      1.7140734 *  
  8  O               0.0000000      2.0304832 *    2.0471527 *    1.5176575 *  
  9  H               2.0304832 *    0.0000000      1.9564150 *    2.1115128 *  
 10  H               2.0471527 *    1.9564150 *    0.0000000      3.2219890    
 11  H               1.5176575 *    2.1115128 *    3.2219890      0.0000000    

  * ... LESS THAN  3.000


          NUCLEAR ENERGY    =      123.0781826364
          ELECTRONIC ENERGY =        0.0000000000
          TOTAL ENERGY      =        0.0000000000

          SPIN SZ   =0.000
          S-SQUARED =0.000

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

          **** ALPHA SET **** 

                      1          2          3          4          5          6          7          8          9         10
                  -19.6467   -14.9557   -10.7070   -10.4605    -1.3162    -1.1582    -0.7757    -0.7449    -0.6800    -0.6351
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.000008   0.001044   0.000969   0.982466  -0.003831  -0.047926  -0.121238  -0.181355  -0.004120   0.000000
    2  C      S   0.000019  -0.007806   0.001442   0.068608   0.007465   0.108541   0.308772   0.465397   0.019254   0.000000
    3  C      X   0.000085   0.000048   0.001345  -0.010432   0.000354  -0.006333  -0.045199  -0.096813   0.083516   0.000000
    4  C      Y   0.000093  -0.007318  -0.000293   0.004566   0.003429   0.049791   0.029059   0.041653  -0.006227   0.000000
    5  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.091470
    6  C    2 S   0.001575  -0.000048   0.982570  -0.001514  -0.129593   0.018306  -0.179953   0.120856  -0.029382   0.000000
    7  C      S  -0.014190   0.000296   0.069166   0.001976   0.275500  -0.042525   0.482472  -0.331642   0.085331   0.000000
    8  C      X   0.001702  -0.000327   0.000158  -0.001045  -0.021442  -0.005908   0.048194  -0.070443  -0.232280   0.000000
    9  C      Y  -0.013413   0.000397   0.002210  -0.001109   0.153297  -0.024923  -0.119028   0.092583  -0.152867   0.000000
   10  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.009683
   11  N    3 S  -0.000214   0.984088  -0.000125   0.002001  -0.022486  -0.252965   0.005215   0.021982   0.004603   0.000000
   12  N      S   0.002333   0.066589   0.000655  -0.009452   0.058665   0.749929  -0.003871  -0.065920  -0.012577   0.000000
   13  N      X   0.001916  -0.000067   0.000485   0.001080   0.012128  -0.007569  -0.082085  -0.004935   0.444609   0.000000
   14  N      Y   0.000435   0.003426   0.000293   0.008400   0.003893   0.061799  -0.183976  -0.296315  -0.072386   0.000000
   15  N      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.605006
   16  H    4 S   0.000034   0.001011  -0.000012  -0.016436   0.001327   0.023772   0.120269   0.197373  -0.034686   0.070101
   17  H    5 S   0.000034   0.001011  -0.000012  -0.016436   0.001327   0.023772   0.120269   0.197373  -0.034686  -0.070101
   18  H    6 S   0.000095  -0.013576   0.000018   0.000169   0.008354   0.151105  -0.030135  -0.103197  -0.169227  -0.400913
   19  H    7 S   0.000095  -0.013576   0.000018   0.000169   0.008354   0.151105  -0.030135  -0.103197  -0.169227   0.400913
   20  O    8 S   0.986272  -0.000490   0.001329  -0.000021  -0.252476   0.029758   0.092555  -0.065330   0.036651   0.000000
   21  O      S   0.054517   0.001887  -0.013536   0.000099   0.766843  -0.095874  -0.346678   0.246009  -0.131637   0.000000
   22  O      X   0.000018  -0.001891  -0.001298   0.000012  -0.001704  -0.023396   0.087160  -0.045360  -0.327867   0.000000
   23  O      Y  -0.009737   0.000455   0.006522   0.000016  -0.154229   0.024824  -0.165957   0.103704   0.020096   0.000000
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.013128
   25  H    9 S   0.000947   0.000493  -0.014901  -0.005189   0.028601   0.004986   0.192317  -0.067893   0.195069   0.000000
   26  H   10 S   0.000505   0.000098  -0.015520  -0.000151   0.032010  -0.006993   0.238805  -0.192355  -0.039715   0.000000
   27  H   11 S  -0.005835  -0.013328  -0.001906  -0.000241   0.064905   0.120074  -0.136860  -0.001950   0.358124   0.000000

                     11         12         13         14         15         16         17         18         19         20
                   -0.5699    -0.5092    -0.4524    -0.4176    -0.3721    -0.3312    -0.1383     0.3099     0.5467     0.6158
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.010568  -0.015077  -0.048602   0.000000   0.000000  -0.041818  -0.158634   0.000000   0.023771   0.000000
    2  C      S   0.028780   0.033566   0.108914   0.000000   0.000000   0.147912   0.610069   0.000000  -0.067482   0.000000
    3  C      X  -0.001441  -0.059218  -0.215548   0.000000   0.000000   0.155396   0.670257   0.000000  -0.082734   0.000000
    4  C      Y   0.023990  -0.094916  -0.257152   0.000000   0.000000  -0.138021  -0.265681   0.000000  -0.599041   0.000000
    5  C      Z   0.000000   0.000000   0.000000   0.010463   0.503041   0.000000   0.000000   0.005372   0.000000   0.262941
    6  C    2 S   0.026672   0.011442  -0.009741   0.000000   0.000000   0.001217   0.049338   0.000000  -0.017232   0.000000
    7  C      S  -0.083383  -0.024308   0.021749   0.000000   0.000000   0.004820  -0.203829   0.000000   0.079347   0.000000
    8  C      X   0.458223  -0.092932   0.084229   0.000000   0.000000  -0.133761   0.189546   0.000000  -0.050337   0.000000
    9  C      Y  -0.130162  -0.420083   0.123903   0.000000   0.000000  -0.012293   0.135301   0.000000  -0.084738   0.000000
   10  C      Z   0.000000   0.000000   0.000000   0.567425  -0.009265   0.000000   0.000000   0.847525   0.000000  -0.007407
   11  N    3 S  -0.020551   0.049183   0.062265   0.000000   0.000000  -0.007143   0.037883   0.000000  -0.230096   0.000000
   12  N      S   0.080948  -0.204721  -0.253526   0.000000   0.000000   0.041538  -0.166848   0.000000   1.190275   0.000000
   13  N      X   0.307694  -0.252085   0.215202   0.000000   0.000000   0.262044  -0.099403   0.000000  -0.265056   0.000000
   14  N      Y  -0.085976   0.211427   0.556432   0.000000   0.000000   0.213950   0.110020   0.000000   0.148569   0.000000
   15  N      Z   0.000000   0.000000   0.000000  -0.013148  -0.127350   0.000000   0.000000   0.002333   0.000000   0.945221
   16  H    4 S   0.003833   0.074218   0.251430   0.006915   0.484548  -0.001385  -0.181612  -0.009281  -0.063175  -0.238603
   17  H    5 S   0.003833   0.074218   0.251430  -0.006915  -0.484548  -0.001385  -0.181612   0.009281  -0.063175   0.238603
   18  H    6 S  -0.122307   0.123467   0.068118   0.012896   0.124832  -0.002920   0.099568   0.000883  -0.677850   0.795526
   19  H    7 S  -0.122307   0.123467   0.068118  -0.012896  -0.124832  -0.002920   0.099568  -0.000883  -0.677850  -0.795526
   20  O    8 S  -0.039219  -0.089510   0.041300   0.000000   0.000000  -0.005993  -0.005698   0.000000  -0.019119   0.000000
   21  O      S   0.173262   0.395742  -0.178235   0.000000   0.000000   0.022361   0.022934   0.000000   0.091459   0.000000
   22  O      X   0.217783  -0.186307  -0.097060   0.000000   0.000000   0.781565  -0.240004   0.000000  -0.092775   0.000000
   23  O      Y   0.323888   0.534759  -0.202893   0.000000   0.000000   0.133678  -0.071993   0.000000  -0.003481   0.000000
   24  O      Z   0.000000   0.000000   0.000000   0.718472  -0.018343   0.000000   0.000000  -0.723777   0.000000   0.000703
   25  H    9 S  -0.191953   0.212763  -0.126090   0.000000   0.000000   0.303195  -0.008254   0.000000  -0.096176   0.000000
   26  H   10 S   0.341863   0.083982   0.053773   0.000000   0.000000  -0.289295   0.157377   0.000000  -0.032713   0.000000
   27  H   11 S   0.191692  -0.029896   0.181858   0.000000   0.000000  -0.063187  -0.046827   0.000000  -0.299656   0.000000

                     21         22         23         24         25         26         27
                    0.6532     0.6754     0.6957     0.8266     0.8478     0.8963     0.9762
                     A          A          A          A          A          A          A   
    1  C    1 S  -0.055171  -0.112538  -0.049141   0.151386   0.000000   0.151925  -0.013582
    2  C      S   0.229893   0.483548   0.226575  -0.725489   0.000000  -0.788911   0.080225
    3  C      X   0.010648   0.100364  -0.048002   0.298979   0.000000   0.840992  -0.132997
    4  C      Y   0.722414   0.382274   0.161304   0.056259   0.000000   0.116006  -0.032080
    5  C      Z   0.000000   0.000000   0.000000   0.000000   1.060514   0.000000   0.000000
    6  C    2 S   0.130521  -0.207100  -0.055719  -0.003491   0.000000  -0.052140  -0.113060
    7  C      S  -0.654833   1.041703   0.287792   0.023078   0.000000   0.272508   0.580565
    8  C      X  -0.112397   0.130435   0.335825   0.917878   0.000000  -0.525842  -0.219999
    9  C      Y   0.164430  -0.349093   0.123354   0.174850   0.000000  -0.008942   1.121863
   10  C      Z   0.000000   0.000000   0.000000   0.000000  -0.010734   0.000000   0.000000
   11  N    3 S  -0.038074  -0.006231   0.059369  -0.045592   0.000000  -0.014543  -0.015973
   12  N      S   0.236520   0.050905  -0.299080   0.237975   0.000000   0.076915   0.090279
   13  N      X  -0.013057   0.238659  -0.833643   0.107498   0.000000  -0.240353   0.127377
   14  N      Y   0.755649   0.417993   0.187588  -0.042312   0.000000   0.008620   0.016013
   15  N      Z   0.000000   0.000000   0.000000   0.000000  -0.351947   0.000000   0.000000
   16  H    4 S   0.010625  -0.126447  -0.122358   0.467923  -0.767002   0.713822  -0.088482
   17  H    5 S   0.010625  -0.126447  -0.122358   0.467923   0.767002   0.713822  -0.088482
   18  H    6 S  -0.376702  -0.066959  -0.295246  -0.038580  -0.248022  -0.130962   0.017156
   19  H    7 S  -0.376702  -0.066959  -0.295246  -0.038580   0.248022  -0.130962   0.017156
   20  O    8 S  -0.033413   0.004703   0.071634  -0.003087   0.000000   0.026909   0.131120
   21  O      S   0.167340  -0.033004  -0.357613   0.009079   0.000000  -0.146982  -0.766105
   22  O      X  -0.044632  -0.177958   0.192476  -0.317771   0.000000   0.155684  -0.167275
   23  O      Y  -0.128689   0.184811   0.109564   0.035583   0.000000   0.136873   0.900619
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.004945   0.000000   0.000000
   25  H    9 S   0.380929  -0.702845   0.102656   0.737885   0.000000  -0.599160   0.094220
   26  H   10 S   0.505483  -0.772414  -0.385148  -0.640271   0.000000   0.251923   0.208130
   27  H   11 S  -0.280409  -0.380673   1.028296  -0.262199   0.000000   0.182767  -0.222518

          **** BETA SET ****

                      1          2          3          4          5          6          7          8          9         10
                  -19.6467   -14.9557   -10.7070   -10.4605    -1.3162    -1.1582    -0.7757    -0.7449    -0.6800    -0.6351
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.000008   0.001044   0.000969   0.982466  -0.003831  -0.047926  -0.121238  -0.181355  -0.004120   0.000000
    2  C      S   0.000019  -0.007806   0.001442   0.068608   0.007465   0.108541   0.308772   0.465397   0.019254   0.000000
    3  C      X   0.000085   0.000048   0.001345  -0.010432   0.000354  -0.006333  -0.045199  -0.096813   0.083516   0.000000
    4  C      Y   0.000093  -0.007318  -0.000293   0.004566   0.003429   0.049791   0.029059   0.041653  -0.006227   0.000000
    5  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.091470
    6  C    2 S   0.001575  -0.000048   0.982570  -0.001514  -0.129593   0.018306  -0.179953   0.120856  -0.029382   0.000000
    7  C      S  -0.014190   0.000296   0.069166   0.001976   0.275500  -0.042525   0.482472  -0.331642   0.085331   0.000000
    8  C      X   0.001702  -0.000327   0.000158  -0.001045  -0.021442  -0.005908   0.048194  -0.070443  -0.232280   0.000000
    9  C      Y  -0.013413   0.000397   0.002210  -0.001109   0.153297  -0.024923  -0.119028   0.092583  -0.152867   0.000000
   10  C      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.009683
   11  N    3 S  -0.000214   0.984088  -0.000125   0.002001  -0.022486  -0.252965   0.005215   0.021982   0.004603   0.000000
   12  N      S   0.002333   0.066589   0.000655  -0.009452   0.058665   0.749929  -0.003871  -0.065920  -0.012577   0.000000
   13  N      X   0.001916  -0.000067   0.000485   0.001080   0.012128  -0.007569  -0.082085  -0.004935   0.444609   0.000000
   14  N      Y   0.000435   0.003426   0.000293   0.008400   0.003893   0.061799  -0.183976  -0.296315  -0.072386   0.000000
   15  N      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.605006
   16  H    4 S   0.000034   0.001011  -0.000012  -0.016436   0.001327   0.023772   0.120269   0.197373  -0.034686   0.070101
   17  H    5 S   0.000034   0.001011  -0.000012  -0.016436   0.001327   0.023772   0.120269   0.197373  -0.034686  -0.070101
   18  H    6 S   0.000095  -0.013576   0.000018   0.000169   0.008354   0.151105  -0.030135  -0.103197  -0.169227  -0.400913
   19  H    7 S   0.000095  -0.013576   0.000018   0.000169   0.008354   0.151105  -0.030135  -0.103197  -0.169227   0.400913
   20  O    8 S   0.986272  -0.000490   0.001329  -0.000021  -0.252476   0.029758   0.092555  -0.065330   0.036651   0.000000
   21  O      S   0.054517   0.001887  -0.013536   0.000099   0.766843  -0.095874  -0.346678   0.246009  -0.131637   0.000000
   22  O      X   0.000018  -0.001891  -0.001298   0.000012  -0.001704  -0.023396   0.087160  -0.045360  -0.327867   0.000000
   23  O      Y  -0.009737   0.000455   0.006522   0.000016  -0.154229   0.024824  -0.165957   0.103704   0.020096   0.000000
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.013128
   25  H    9 S   0.000947   0.000493  -0.014901  -0.005189   0.028601   0.004986   0.192317  -0.067893   0.195069   0.000000
   26  H   10 S   0.000505   0.000098  -0.015520  -0.000151   0.032010  -0.006993   0.238805  -0.192355  -0.039715   0.000000
   27  H   11 S  -0.005835  -0.013328  -0.001906  -0.000241   0.064905   0.120074  -0.136860  -0.001950   0.358124   0.000000

                     11         12         13         14         15         16         17         18         19         20
                   -0.5699    -0.5092    -0.4524    -0.4176    -0.3721    -0.3312    -0.1383     0.3099     0.5467     0.6158
                     A          A          A          A          A          A          A          A          A          A   
    1  C    1 S  -0.010568  -0.015077  -0.048602   0.000000   0.000000  -0.041818  -0.158634   0.000000   0.023771   0.000000
    2  C      S   0.028780   0.033566   0.108914   0.000000   0.000000   0.147912   0.610069   0.000000  -0.067482   0.000000
    3  C      X  -0.001441  -0.059218  -0.215548   0.000000   0.000000   0.155396   0.670257   0.000000  -0.082734   0.000000
    4  C      Y   0.023990  -0.094916  -0.257152   0.000000   0.000000  -0.138021  -0.265681   0.000000  -0.599041   0.000000
    5  C      Z   0.000000   0.000000   0.000000   0.010463   0.503041   0.000000   0.000000   0.005372   0.000000   0.262941
    6  C    2 S   0.026672   0.011442  -0.009741   0.000000   0.000000   0.001217   0.049338   0.000000  -0.017232   0.000000
    7  C      S  -0.083383  -0.024308   0.021749   0.000000   0.000000   0.004820  -0.203829   0.000000   0.079347   0.000000
    8  C      X   0.458223  -0.092932   0.084229   0.000000   0.000000  -0.133761   0.189546   0.000000  -0.050337   0.000000
    9  C      Y  -0.130162  -0.420083   0.123903   0.000000   0.000000  -0.012293   0.135301   0.000000  -0.084738   0.000000
   10  C      Z   0.000000   0.000000   0.000000   0.567425  -0.009265   0.000000   0.000000   0.847525   0.000000  -0.007407
   11  N    3 S  -0.020551   0.049183   0.062265   0.000000   0.000000  -0.007143   0.037883   0.000000  -0.230096   0.000000
   12  N      S   0.080948  -0.204721  -0.253526   0.000000   0.000000   0.041538  -0.166848   0.000000   1.190275   0.000000
   13  N      X   0.307694  -0.252085   0.215202   0.000000   0.000000   0.262044  -0.099403   0.000000  -0.265056   0.000000
   14  N      Y  -0.085976   0.211427   0.556432   0.000000   0.000000   0.213950   0.110020   0.000000   0.148569   0.000000
   15  N      Z   0.000000   0.000000   0.000000  -0.013148  -0.127350   0.000000   0.000000   0.002333   0.000000   0.945221
   16  H    4 S   0.003833   0.074218   0.251430   0.006915   0.484548  -0.001385  -0.181612  -0.009281  -0.063175  -0.238603
   17  H    5 S   0.003833   0.074218   0.251430  -0.006915  -0.484548  -0.001385  -0.181612   0.009281  -0.063175   0.238603
   18  H    6 S  -0.122307   0.123467   0.068118   0.012896   0.124832  -0.002920   0.099568   0.000883  -0.677850   0.795526
   19  H    7 S  -0.122307   0.123467   0.068118  -0.012896  -0.124832  -0.002920   0.099568  -0.000883  -0.677850  -0.795526
   20  O    8 S  -0.039219  -0.089510   0.041300   0.000000   0.000000  -0.005993  -0.005698   0.000000  -0.019119   0.000000
   21  O      S   0.173262   0.395742  -0.178235   0.000000   0.000000   0.022361   0.022934   0.000000   0.091459   0.000000
   22  O      X   0.217783  -0.186307  -0.097060   0.000000   0.000000   0.781565  -0.240004   0.000000  -0.092775   0.000000
   23  O      Y   0.323888   0.534759  -0.202893   0.000000   0.000000   0.133678  -0.071993   0.000000  -0.003481   0.000000
   24  O      Z   0.000000   0.000000   0.000000   0.718472  -0.018343   0.000000   0.000000  -0.723777   0.000000   0.000703
   25  H    9 S  -0.191953   0.212763  -0.126090   0.000000   0.000000   0.303195  -0.008254   0.000000  -0.096176   0.000000
   26  H   10 S   0.341863   0.083982   0.053773   0.000000   0.000000  -0.289295   0.157377   0.000000  -0.032713   0.000000
   27  H   11 S   0.191692  -0.029896   0.181858   0.000000   0.000000  -0.063187  -0.046827   0.000000  -0.299656   0.000000

                     21         22         23         24         25         26         27
                    0.6532     0.6754     0.6957     0.8266     0.8478     0.8963     0.9762
                     A          A          A          A          A          A          A   
    1  C    1 S  -0.055171  -0.112538  -0.049141   0.151386   0.000000   0.151925  -0.013582
    2  C      S   0.229893   0.483548   0.226575  -0.725489   0.000000  -0.788911   0.080225
    3  C      X   0.010648   0.100364  -0.048002   0.298979   0.000000   0.840992  -0.132997
    4  C      Y   0.722414   0.382274   0.161304   0.056259   0.000000   0.116006  -0.032080
    5  C      Z   0.000000   0.000000   0.000000   0.000000   1.060514   0.000000   0.000000
    6  C    2 S   0.130521  -0.207100  -0.055719  -0.003491   0.000000  -0.052140  -0.113060
    7  C      S  -0.654833   1.041703   0.287792   0.023078   0.000000   0.272508   0.580565
    8  C      X  -0.112397   0.130435   0.335825   0.917878   0.000000  -0.525842  -0.219999
    9  C      Y   0.164430  -0.349093   0.123354   0.174850   0.000000  -0.008942   1.121863
   10  C      Z   0.000000   0.000000   0.000000   0.000000  -0.010734   0.000000   0.000000
   11  N    3 S  -0.038074  -0.006231   0.059369  -0.045592   0.000000  -0.014543  -0.015973
   12  N      S   0.236520   0.050905  -0.299080   0.237975   0.000000   0.076915   0.090279
   13  N      X  -0.013057   0.238659  -0.833643   0.107498   0.000000  -0.240353   0.127377
   14  N      Y   0.755649   0.417993   0.187588  -0.042312   0.000000   0.008620   0.016013
   15  N      Z   0.000000   0.000000   0.000000   0.000000  -0.351947   0.000000   0.000000
   16  H    4 S   0.010625  -0.126447  -0.122358   0.467923  -0.767002   0.713822  -0.088482
   17  H    5 S   0.010625  -0.126447  -0.122358   0.467923   0.767002   0.713822  -0.088482
   18  H    6 S  -0.376702  -0.066959  -0.295246  -0.038580  -0.248022  -0.130962   0.017156
   19  H    7 S  -0.376702  -0.066959  -0.295246  -0.038580   0.248022  -0.130962   0.017156
   20  O    8 S  -0.033413   0.004703   0.071634  -0.003087   0.000000   0.026909   0.131120
   21  O      S   0.167340  -0.033004  -0.357613   0.009079   0.000000  -0.146982  -0.766105
   22  O      X  -0.044632  -0.177958   0.192476  -0.317771   0.000000   0.155684  -0.167275
   23  O      Y  -0.128689   0.184811   0.109564   0.035583   0.000000   0.136873   0.900619
   24  O      Z   0.000000   0.000000   0.000000   0.000000   0.004945   0.000000   0.000000
   25  H    9 S   0.380929  -0.702845   0.102656   0.737885   0.000000  -0.599160   0.094220
   26  H   10 S   0.505483  -0.772414  -0.385148  -0.640271   0.000000   0.251923   0.208130
   27  H   11 S  -0.280409  -0.380673   1.028296  -0.262199   0.000000   0.182767  -0.222518

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

         ONE ELECTRON ENERGY =    -518.6030107788      NUCLEUS-ELECTRON POTENTIAL ENERGY =    -715.5514036606
         TWO ELECTRON ENERGY =     195.4308703823     ELECTRON-ELECTRON POTENTIAL ENERGY =     195.4308703823
    NUCLEAR REPULSION ENERGY =     122.9880474467       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     122.9880474467
                               ------------------                                          ------------------
                TOTAL ENERGY =    -200.1840929498                 TOTAL POTENTIAL ENERGY =    -397.1324858317
                                                                    TOTAL KINETIC ENERGY =     196.9483928819
  WAVEFUNCTION NORMALIZATION =       1.0000000000                     VIRIAL RATIO (V/T) =       2.0164291773

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
        ALPHA ORBITALS

                      1          2          3          4          5          6          7          8          9         10

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.000000  -0.000394   0.000002   1.002786   0.000343   0.044607   0.147828   0.327684   0.019569   0.021623
    2            -0.001505   0.000000   1.003060   0.000002   0.240421   0.004402   0.322898   0.156209   0.146141   0.000144
    3             0.000000   1.002830   0.000000  -0.000398   0.006580   0.703035   0.070031   0.146065   0.308003   0.536990
    4             0.000000   0.000004   0.000000  -0.001170   0.000014   0.003225   0.037482   0.094818   0.002466   0.009129
    5             0.000000   0.000004   0.000000  -0.001170   0.000014   0.003225   0.037482   0.094818   0.002466   0.009129
    6             0.000000  -0.000848   0.000000   0.000001   0.000416   0.085899   0.001533   0.016685   0.040645   0.211378
    7             0.000000  -0.000848   0.000000   0.000001   0.000416   0.085899   0.001533   0.016685   0.040645   0.211378
    8             1.001608   0.000000  -0.000946   0.000000   0.723022   0.010842   0.139633   0.059385   0.161869   0.000229
    9             0.000004   0.000000  -0.000980  -0.000051   0.005290   0.000154   0.088313   0.011425   0.080743   0.000000
   10             0.000002   0.000000  -0.001126   0.000000   0.005598   0.000213   0.124638   0.076181   0.002567   0.000000
   11            -0.000109  -0.000748  -0.000010  -0.000001   0.017888   0.058499   0.028629   0.000044   0.194887   0.000000

                     11         12         13         14         15         16         17

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.001973   0.026609   0.224709   0.000169   0.413768   0.082724   0.785243
    2             0.340700   0.224593   0.027985   0.402487   0.000095   0.029568   0.065932
    3             0.138667   0.151294   0.423736   0.000221   0.015014   0.107445   0.023535
    4             0.000020   0.008854   0.090893   0.000059   0.272544  -0.000015   0.022316
    5             0.000020   0.008854   0.090893   0.000059   0.272544  -0.000015   0.022316
    6             0.017949   0.017168   0.005157   0.000165   0.012829   0.000015   0.006598
    7             0.017949   0.017168   0.005157   0.000165   0.012829   0.000015   0.006598
    8             0.209931   0.465150   0.071742   0.596673   0.000376   0.594986   0.048527
    9             0.059954   0.068389   0.022310   0.000000   0.000000   0.102722  -0.000084
   10             0.170830   0.010324   0.003187   0.000000   0.000000   0.080905   0.017426
   11             0.042005   0.001597   0.034232   0.000000   0.000000   0.001650   0.001594

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
         BETA ORBITALS

                      1          2          3          4          5          6          7          8          9         10

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.000000  -0.000394   0.000002   1.002786   0.000343   0.044607   0.147828   0.327684   0.019569   0.021623
    2            -0.001505   0.000000   1.003060   0.000002   0.240421   0.004402   0.322898   0.156209   0.146141   0.000144
    3             0.000000   1.002830   0.000000  -0.000398   0.006580   0.703035   0.070031   0.146065   0.308003   0.536990
    4             0.000000   0.000004   0.000000  -0.001170   0.000014   0.003225   0.037482   0.094818   0.002466   0.009129
    5             0.000000   0.000004   0.000000  -0.001170   0.000014   0.003225   0.037482   0.094818   0.002466   0.009129
    6             0.000000  -0.000848   0.000000   0.000001   0.000416   0.085899   0.001533   0.016685   0.040645   0.211378
    7             0.000000  -0.000848   0.000000   0.000001   0.000416   0.085899   0.001533   0.016685   0.040645   0.211378
    8             1.001608   0.000000  -0.000946   0.000000   0.723022   0.010842   0.139633   0.059385   0.161869   0.000229
    9             0.000004   0.000000  -0.000980  -0.000051   0.005290   0.000154   0.088313   0.011425   0.080743   0.000000
   10             0.000002   0.000000  -0.001126   0.000000   0.005598   0.000213   0.124638   0.076181   0.002567   0.000000
   11            -0.000109  -0.000748  -0.000010  -0.000001   0.017888   0.058499   0.028629   0.000044   0.194887   0.000000

                     11         12         13         14         15         16         17

                  1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

    1             0.001973   0.026609   0.224709   0.000169   0.413768   0.082724   0.785243
    2             0.340700   0.224593   0.027985   0.402487   0.000095   0.029568   0.065932
    3             0.138667   0.151294   0.423736   0.000221   0.015014   0.107445   0.023535
    4             0.000020   0.008854   0.090893   0.000059   0.272544  -0.000015   0.022316
    5             0.000020   0.008854   0.090893   0.000059   0.272544  -0.000015   0.022316
    6             0.017949   0.017168   0.005157   0.000165   0.012829   0.000015   0.006598
    7             0.017949   0.017168   0.005157   0.000165   0.012829   0.000015   0.006598
    8             0.209931   0.465150   0.071742   0.596673   0.000376   0.594986   0.048527
    9             0.059954   0.068389   0.022310   0.000000   0.000000   0.102722  -0.000084
   10             0.170830   0.010324   0.003187   0.000000   0.000000   0.080905   0.017426
   11             0.042005   0.001597   0.034232   0.000000   0.000000   0.001650   0.001594

     ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
       ATOM         MULL.POP.                    LOW.POP.
    1 C             0.000000                     0.000000
    2 C             0.000000                     0.000000
    3 N             0.000000                     0.000000
    4 H             0.000000                     0.000000
    5 H             0.000000                     0.000000
    6 H             0.000000                     0.000000
    7 H             0.000000                     0.000000
    8 O             0.000000                     0.000000
    9 H             0.000000                     0.000000
   10 H             0.000000                     0.000000
   11 H             0.000000                     0.000000


          ********* ALL ELECTRONS ********

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C    1 S     1.98494     1.98008
              2  C      S     1.46558     1.36463
              3  C      X     1.32644     1.36829
              4  C      Y     0.55041     0.62368
              5  C      Z     0.87112     0.92300
              6  C    2 S     1.98305     1.97660
              7  C      S     1.21546     1.11865
              8  C      X     1.04770     1.06044
              9  C      Y     0.87460     0.94400
             10  C      Z     0.80545     0.80929
             11  N    3 S     1.98656     1.98260
             12  N      S     1.55286     1.32130
             13  N      X     1.26804     1.27079
             14  N      Y     1.35419     1.33656
             15  N      Z     1.10445     1.11910
             16  H    4 S     1.08128     1.08324
             17  H    5 S     1.08128     1.08324
             18  H    6 S     0.83118     0.88698
             19  H    7 S     0.83118     0.88698
             20  O    8 S     1.99460     1.99369
             21  O      S     1.85279     1.73608
             22  O      X     1.80418     1.81018
             23  O      Y     1.31993     1.36513
             24  O      Z     1.19456     1.19073
             25  H    9 S     0.87638     0.92521
             26  H   10 S     0.98149     1.01270
             27  H   11 S     0.76031     0.82689

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

             1           2           3           4           5           6           7           8           9          10

    1    5.3286936
    2   -0.0198940   4.8347508
    3    0.2005829   0.0003449   6.1930013
    4    0.3397706   0.0001616  -0.0183236   0.7938722
    5    0.3397706   0.0001616  -0.0183236  -0.0304760   0.7938722
    6   -0.0095159  -0.0000332   0.3228176   0.0009274  -0.0049309   0.5690562
    7   -0.0095159  -0.0000332   0.3228176  -0.0049309   0.0009274  -0.0278156   0.5690562
    8    0.0005916   0.4212743  -0.0148243  -0.0000068  -0.0000068   0.0002890   0.0002890   7.7327898
    9    0.0414394   0.3430965  -0.0011514  -0.0005252  -0.0005252   0.0001010   0.0001010  -0.0193027   0.5414970
   10    0.0002189   0.3575182  -0.0000266  -0.0000017  -0.0000017   0.0000006   0.0000006  -0.0195556  -0.0215526   0.6643879
   11   -0.0136506  -0.0110838   0.2791782   0.0008132   0.0008132  -0.0197174  -0.0197174   0.0645142  -0.0068001   0.0005023

            11

   11    0.4854617

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.198491   -0.198491         6.259677   -0.259677
    2 C             5.926264    0.073736         5.908977    0.091023
    3 N             7.266093   -0.266093         7.030334   -0.030334
    4 H             1.081281   -0.081281         1.083237   -0.083237
    5 H             1.081281   -0.081281         1.083237   -0.083237
    6 H             0.831179    0.168821         0.886976    0.113024
    7 H             0.831179    0.168821         0.886976    0.113024
    8 O             8.166052   -0.166052         8.095791   -0.095791
    9 H             0.876378    0.123622         0.925207    0.074793
   10 H             0.981490    0.018510         1.012703   -0.012703
   11 H             0.760314    0.239686         0.826885    0.173115

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

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  2.913  0.065        1   3  1.639  0.697        1   4  1.103  0.982
    1   5  1.103  0.982        1   9  1.943  0.100        2   8  1.242  1.979
    2   9  1.128  0.844        2  10  1.114  0.943        3   6  1.040  0.951
    3   7  1.040  0.951        3   8  2.572  0.081        3  11  1.079  0.756
    8  11  1.518  0.170

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 2.854       2.854       0.000
    2 C                 3.837       3.837       0.000
    3 N                 3.450       3.450       0.000
    4 H                 0.993       0.993       0.000
    5 H                 0.993       0.993       0.000
    6 H                 0.971       0.971       0.000
    7 H                 0.971       0.971       0.000
    8 O                 2.301       2.301       0.000
    9 H                 0.985       0.985       0.000
   10 H                 1.000       1.000       0.000
   11 H                 0.943       0.943       0.000

          ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
          -----------------------------------------

    1  C            6.0     0.0000000
    2  C            6.0     0.0000000
    3  N            7.0     0.0000000
    4  H            1.0     0.0000000
    5  H            1.0     0.0000000
    6  H            1.0     0.0000000
    7  H            1.0     0.0000000
    8  O            8.0     0.0000000
    9  H            1.0     0.0000000
   10  H            1.0     0.0000000
   11  H            1.0     0.0000000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                -0.071136   -0.038610    0.000000        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.470545    3.546179    0.000000    3.577261
 ...... END OF PROPERTY EVALUATION ......

        STEP CPU TIME =    0.37  TOTAL CPU TIME =      54.0   (   0.9 MIN) IS 16.51 PERCENT OF REAL TIME OF     327.0
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=     -200.1840929498
  8.902657092E-03 2.209629358E-03 0.000000000E+00 2.258090159E-02-1.318442405E-02
  0.000000000E+00-2.215260924E-03-1.172444705E-02 0.000000000E+00-4.676362244E-03
 -1.817087736E-03-4.108406990E-04-4.676362244E-03-1.817087736E-03 4.108406990E-04
 -4.233369982E-03 5.294937741E-03-2.661631016E-03-4.233369982E-03 5.294937741E-03
  2.661631016E-03-4.932658759E-03 1.125987187E-02 0.000000000E+00-2.257143345E-03
  3.863216406E-04 0.000000000E+00-1.315707942E-02 1.065457614E-03 0.000000000E+00
  8.898048214E-03 3.031890611E-03 0.000000000E+00
  4.705451145E-01 3.546178878E+00 7.475229150E-13
 ......END OF GEOMETRY SEARCH......

        STEP CPU TIME =    0.05  TOTAL CPU TIME =      54.0   (   0.9 MIN) IS 16.48 PERCENT OF REAL TIME OF     328.0
        54587 WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Tue Dec  5 15:52:55 1995
----- accounting info -----
Tue Dec  5 15:52:55 MET 1995
-rw-r-----    1 schaft   caos        2540 Dec  5 15:47 /work/testus.F05
-rw-r-----    1 schaft   caos     1200072 Dec  5 15:52 /work/testus.F08
-rw-r-----    1 schaft   caos     1833216 Dec  5 15:52 /work/testus.F10
-rw-r-----    1 schaft   caos      217839 Dec  5 15:52 /work/testus.dat
44.9u 9.5s 5:32 16% 0+0k 1608+4768io 203pf+0w
