Tue Jul 27 22:46:41 CDT 1993
1         ******************************************************
          *            GAMESS VERSION = 10 OCT 1990            *
          * NRCC STAFF - M.DUPUIS, D.SPANGLER, J.J.WENDOLOSKI  *
          * NORTH DAKOTA STATE UNIVERSITY - M.W.SCHMIDT        *
          * IOWA STATE UNIVERSITY - S.T.ELBERT                 *
          ************ SUN MICROSYSTEMS INC. VERSION ***********

 EXECUTION OF GAMESS BEGUN Tue Jul 27 22:46:48 1993

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL TIMLIM=3000 MEMORY=800000 $END
 INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=60   RUNTYP=ENERGY   UNITS=BOHR $END
 INPUT CARD> $SCF DAMP=.TRUE. NPUNCH=1 $END
 INPUT CARD> $BASIS  GBASIS=TZV POLAR=HONDO7 NDFUNC=1 NPFUNC=1 $END
 INPUT CARD> $DATA
 INPUT CARD>N2 TZV SCF basis set
 INPUT CARD>DNH      4
 INPUT CARD>
 INPUT CARD>NITROGEN   7.0    0.0       0.0            1.034
 INPUT CARD> $END
 INPUT CARD> $GUESS GUESS=HCORE $END
     800000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=TZV          IGAUSS=       0      POLAR=HONDO7
     NDFUNC=       1     DIFFSP=       F
     NPFUNC=       1      DIFFS=       F


     RUN TITLE
     ---------
 N2 TZV SCF basis set

 THE POINT GROUP OF THE MOLECULE IS DNH
 THE ORDER OF THE PRINCIPAL AXIS IS     4

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 NITROGEN    7.0     0.0000000000        0.0000000000       -1.0340000000
 NITROGEN    7.0     0.0000000000        0.0000000000        1.0340000000

     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

 NITROGEN

  10   S      1   13520.000000    0.679136  (  0.000760)
  10   S      2    1999.000000    1.294606  (  0.006076)
  10   S      3     440.000000    2.249032  (  0.032847)
  10   S      4     120.900000    3.440368  (  0.132396)
  10   S      5      38.470000    4.329451  (  0.393261)
  10   S      6      13.460000    2.736254  (  0.546339)

  11   S      7      13.460000    1.262282  (  0.252036)
  11   S      8       4.993000    1.855382  (  0.779385)

  12   S      9       1.569000    0.999142  (  1.000000)

  13   S     10       0.580000    0.473676  (  1.000000)

  14   S     11       0.192300    0.206964  (  1.000000)

  15   P     12      35.910000    2.119615  (  0.016916)
  15   P     13       8.480000    2.108073  (  0.102200)
  15   P     14       2.706000    1.672779  (  0.338134)
  15   P     15       0.992100    0.944589  (  0.669281)

  16   P     16       0.372700    0.415087  (  1.000000)

  17   P     17       0.134600    0.116211  (  1.000000)

  18   D     18       0.980000    1.588748  (  1.000000)

 TOTAL NUMBER OF SHELLS              =   18
 TOTAL NUMBER OF BASIS FUNCTIONS     =   40
 NUMBER OF ELECTRONS                 =   14
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =    7
 NUMBER OF OCCUPIED ORBITALS (BETA ) =    7
 TOTAL NUMBER OF ATOMS               =    2
 THE NUCLEAR REPULSION ENERGY IS   23.6943907157

 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.

     JOB OPTIONS
     -----------
     SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN
     MPLEVL=       0     LOCAL =NONE         UNITS =BOHR
     MULT  =       1     ICHARG=       0     MAXIT =      60
     NPRINT=       7     IREST =       0     TIMLIM=   180000.0
     KDIAG =       0     NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT
     MEMORY=  800000     AIMPAC=       F     ECP   =NONE
     PLTORB=       F     MOLPLT=       F     RPAC  =       F

          ----------------
          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
          DAMPING IN EFFECT
          DIIS IN EFFECT

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

                    NITROGEN       NITROGEN

  1  NITROGEN        0.0000000      1.0943386
  2  NITROGEN        1.0943386      0.0000000
 ..... DONE SETTING UP THE RUN .....

        STEP CPU TIME =    0.56  TOTAL CPU TIME =     0.56   (   0.0 MIN) IS 55.82 PERCENT OF REAL TIME OF      1.00

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

        STEP CPU TIME =    0.11  TOTAL CPU TIME =     0.67   (   0.0 MIN) IS 66.83 PERCENT OF REAL TIME OF      1.00

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

 INITIAL GUESS ORBITALS GENERATED BY HCORE    ROUTINE

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
     7 ORBITALS ARE OCCUPIED (    2 CORE ORBITALS).
     3=SIGG     4=PIUX     5=PIUY     6=SIGU     7=PIGX     8=PIGY
     9=SIGU    10=SIGG    11=PIUX    12=PIUY    13=SIGG    14= DGX
    15= DGY    16=SIGG    17=PIUX
 ...... END OF INITIAL ORBITAL SELECTION ......

        STEP CPU TIME =    0.27  TOTAL CPU TIME =     0.94   (   0.0 MIN) IS 46.87 PERCENT OF REAL TIME OF      2.00

          ********************
          2 ELECTRON INTEGRALS
          ********************

 THE MAXIMUM NUMBER OF INTEGRALS PER INTEGRAL RECORD = 2725
 THE -PK- OPTION IS ON , THE INTEGRALS ARE IN A SUPERMATRIX FORM. -P- AND -K- =   F

 II,JST,KST,LST =   1  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   2  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   3  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   4  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   5  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   6  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   7  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   8  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =   9  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =  10  1  1  1 NREC =         1 INTLOC =     1
 II,JST,KST,LST =  11  1  1  1 NREC =         1 INTLOC =     4
 II,JST,KST,LST =  12  1  1  1 NREC =         1 INTLOC =    31
 II,JST,KST,LST =  13  1  1  1 NREC =         1 INTLOC =   123
 II,JST,KST,LST =  14  1  1  1 NREC =         1 INTLOC =   346
 II,JST,KST,LST =  15  1  1  1 NREC =         1 INTLOC =   790
 II,JST,KST,LST =  16  1  1  1 NREC =         1 INTLOC =  2046
 II,JST,KST,LST =  17  1  1  1 NREC =         2 INTLOC =  2680
 II,JST,KST,LST =  18  1  1  1 NREC =         5 INTLOC =  1512
 TOTAL NUMBER OF TWO-ELECTRON INTEGRALS =                46344
 THERE IS (ARE)      18 RECORD(S) OF 2E-INTEGRALS WRITTEN ON THE INTEGRAL FILE (IS) ( INTLOC =    20 )

 ...... END OF TWO-ELECTRON INTEGRALS .....

        STEP CPU TIME =   11.20  TOTAL CPU TIME =    12.14   (   0.2 MIN) IS 31.12 PERCENT OF REAL TIME OF     39.00

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

     NUCLEAR ENERGY =        23.6943907157
     MAXIT =   60     NPUNCH=    1
     EXTRAP=T  DAMP=T  SHIFT=F  RSTRCT=F  DIIS=T
     DENSITY CONV=  1.00E-05
     MEMORY REQUIRED FOR RHF STEP=     10822 WORDS.

  CYCLE   TOTAL ENERGY  ELECTRONIC ENERGY     E CONV.         MAX DIFD       VIR. SHIFT       DAMPING          DIIS ERR
   1  0    -96.541146808  -120.235537524  -120.235537524    11.627442510     0.000000000     1.000000000     3.071634663
   2  1   -101.429092283  -125.123482998    -4.887945475    10.472314704     0.000000000     1.000000000     1.297179242
          * * *   (RE)INITIATE DIIS PROCEDURE   * * *
   3  2   -108.895976571  -132.590367287    -7.466884288     0.373291240     0.000000000     1.000000000     0.305203378
   4  3   -108.971762297  -132.666153013    -0.075785727     0.096399043     0.000000000     1.000000000     0.046158415
   5  4   -108.977339104  -132.671729819    -0.005576806     0.031129224     0.000000000     1.000000000     0.019134836
   6  5   -108.977812272  -132.672202988    -0.000473168     0.005660639     0.000000000     1.000000000     0.002258940
   7  6   -108.977828804  -132.672219519    -0.000016531     0.001465100     0.000000000     1.000000000     0.000225685
   8  7   -108.977829038  -132.672219753    -0.000000234     0.000188513     0.000000000     1.000000000     0.000061478
   9  8   -108.977829046  -132.672219761    -0.000000008     0.000016606     0.000000000     1.000000000     0.000005421
  10  9   -108.977829046  -132.672219761     0.000000000     0.000001039     0.000000000     1.000000000     0.000000304
  11 10   -108.977829046  -132.672219761     0.000000000     0.000000124     0.000000000     1.000000000     0.000000041

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

 FINAL ENERGY IS     -108.9778290458 AFTER  11 ITERATIONS

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

                      1          2          3          4          5          6          7          8          9         10
                  -15.6829   -15.6793    -1.4777    -0.7763    -0.6334    -0.6148    -0.6148     0.1529     0.1529     0.3016
                    SIGG       SIGU       SIGG       SIGU       SIGG       PIUX       PIUY       PIGX       PIGY       SIGU
    1    N  1 S   0.394509  -0.394714  -0.091343   0.083887  -0.029529   0.000000   0.000000   0.000000   0.000000  -0.027697
    2    N    S   0.332549  -0.333092  -0.154927   0.144716  -0.053888   0.000000   0.000000   0.000000   0.000000  -0.103656
    3    N    S   0.028469  -0.022155   0.042264   0.007466   0.108829   0.000000   0.000000   0.000000   0.000000   1.587373
    4    N    S   0.017605  -0.030759   0.404804  -0.530724  -0.065206   0.000000   0.000000   0.000000   0.000000  -3.477507
    5    N    S  -0.000735   0.004515   0.122375  -0.332771   0.319217   0.000000   0.000000   0.000000   0.000000   3.805999
    6    N    X   0.000000   0.000000   0.000000   0.000000   0.000000  -0.337404   0.000000  -0.323085   0.000000   0.000000
    7    N    Y   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.337404   0.000000   0.323085   0.000000
    8    N    Z   0.001922  -0.001367   0.184651   0.171005  -0.371027   0.000000   0.000000   0.000000   0.000000  -0.027082
    9    N    X   0.000000   0.000000   0.000000   0.000000   0.000000  -0.264059   0.000000  -0.250525   0.000000   0.000000
   10    N    Y   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.264059   0.000000   0.250525   0.000000
   11    N    Z  -0.000792  -0.000360   0.075044   0.104496  -0.220363   0.000000   0.000000   0.000000   0.000000  -0.190819
   12    N    X   0.000000   0.000000   0.000000   0.000000   0.000000  -0.103713   0.000000  -0.751177   0.000000   0.000000
   13    N    Y   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.103713   0.000000   0.751177   0.000000
   14    N    Z   0.000426   0.000943  -0.001163   0.049041  -0.092169   0.000000   0.000000   0.000000   0.000000   1.940746
   15    N   XX  -0.005928   0.009033  -0.020796   0.026682   0.059793   0.000000   0.000000   0.000000   0.000000   0.766650
   16    N   YY  -0.005928   0.009033  -0.020796   0.026682   0.059793   0.000000   0.000000   0.000000   0.000000   0.766650
   17    N   ZZ  -0.005336   0.007803   0.022892   0.037685   0.020814   0.000000   0.000000   0.000000   0.000000   0.721182
   18    N   XY   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   19    N   XZ   0.000000   0.000000   0.000000   0.000000   0.000000  -0.044189   0.000000   0.019350   0.000000   0.000000
   20    N   YZ   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.044189   0.000000  -0.019350   0.000000
   21    N  2 S   0.394509   0.394714  -0.091343  -0.083887  -0.029529   0.000000   0.000000   0.000000   0.000000   0.027697
   22    N    S   0.332549   0.333092  -0.154927  -0.144716  -0.053888   0.000000   0.000000   0.000000   0.000000   0.103656
   23    N    S   0.028469   0.022155   0.042264  -0.007466   0.108829   0.000000   0.000000   0.000000   0.000000  -1.587373
   24    N    S   0.017605   0.030759   0.404804   0.530724  -0.065206   0.000000   0.000000   0.000000   0.000000   3.477507
   25    N    S  -0.000735  -0.004515   0.122375   0.332771   0.319217   0.000000   0.000000   0.000000   0.000000  -3.805999
   26    N    X   0.000000   0.000000   0.000000   0.000000   0.000000  -0.337404   0.000000   0.323085   0.000000   0.000000
   27    N    Y   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.337404   0.000000  -0.323085   0.000000
   28    N    Z  -0.001922  -0.001367  -0.184651   0.171005   0.371027   0.000000   0.000000   0.000000   0.000000  -0.027082
   29    N    X   0.000000   0.000000   0.000000   0.000000   0.000000  -0.264059   0.000000   0.250525   0.000000   0.000000
   30    N    Y   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.264059   0.000000  -0.250525   0.000000
   31    N    Z   0.000792  -0.000360  -0.075044   0.104496   0.220363   0.000000   0.000000   0.000000   0.000000  -0.190819
   32    N    X   0.000000   0.000000   0.000000   0.000000   0.000000  -0.103713   0.000000   0.751177   0.000000   0.000000
   33    N    Y   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.103713   0.000000  -0.751177   0.000000
   34    N    Z  -0.000426   0.000943   0.001163   0.049041   0.092169   0.000000   0.000000   0.000000   0.000000   1.940746
   35    N   XX  -0.005928  -0.009033  -0.020796  -0.026682   0.059793   0.000000   0.000000   0.000000   0.000000  -0.766650
   36    N   YY  -0.005928  -0.009033  -0.020796  -0.026682   0.059793   0.000000   0.000000   0.000000   0.000000  -0.766650
   37    N   ZZ  -0.005336  -0.007803   0.022892  -0.037685   0.020814   0.000000   0.000000   0.000000   0.000000  -0.721182
   38    N   XY   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   39    N   XZ   0.000000   0.000000   0.000000   0.000000   0.000000   0.044189   0.000000   0.019350   0.000000   0.000000
   40    N   YZ   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -0.044189   0.000000  -0.019350   0.000000

                     11         12         13         14         15         16         17         18         19         20
                    0.3922     0.3922     0.4275     0.4915     0.5594     0.5594     0.8931     1.0757     1.8757     1.9899
                    PIUX       PIUY       SIGG       SIGG       PIGX       PIGY       SIGU       SIGU       SIGG       SIGU
    1    N  1 S   0.000000   0.000000   0.002281  -0.059438   0.000000   0.000000  -0.001976  -0.094523   0.012595  -0.003143
    2    N    S   0.000000   0.000000   0.003152  -0.012417   0.000000   0.000000  -0.050588  -0.008676   0.120814  -0.084070
    3    N    S   0.000000   0.000000   0.074092  -3.340667   0.000000   0.000000   1.757648  -4.916806  -3.556418   1.466685
    4    N    S   0.000000   0.000000  -0.168645   7.931160   0.000000   0.000000  -4.053193  12.215707   7.055925  -3.500171
    5    N    S   0.000000   0.000000   0.380907  -1.660120   0.000000   0.000000   5.712710  -6.702135  -0.521962  -1.632882
    6    N    X   0.150327   0.000000   0.000000   0.000000   0.260221   0.000000   0.000000   0.000000   0.000000   0.000000
    7    N    Y   0.000000  -0.150327   0.000000   0.000000   0.000000  -0.260221   0.000000   0.000000   0.000000   0.000000
    8    N    Z   0.000000   0.000000   0.102130  -0.083111   0.000000   0.000000   0.296128   0.193929  -0.562890   0.818403
    9    N    X   0.491579   0.000000   0.000000   0.000000   0.731214   0.000000   0.000000   0.000000   0.000000   0.000000
   10    N    Y   0.000000  -0.491579   0.000000   0.000000   0.000000  -0.731214   0.000000   0.000000   0.000000   0.000000
   11    N    Z   0.000000   0.000000   0.351006  -0.188314   0.000000   0.000000   1.719247   0.543298   0.970725  -2.791960
   12    N    X  -0.754694   0.000000   0.000000   0.000000  -1.647127   0.000000   0.000000   0.000000   0.000000   0.000000
   13    N    Y   0.000000   0.754694   0.000000   0.000000   0.000000   1.647127   0.000000   0.000000   0.000000   0.000000
   14    N    Z   0.000000   0.000000  -1.319319  -0.004598   0.000000   0.000000   1.084023  -1.927953  -0.786234   0.188042
   15    N   XX   0.000000   0.000000   0.027941  -1.690469   0.000000   0.000000   0.872087  -2.361075  -1.644508   0.744963
   16    N   YY   0.000000   0.000000   0.027941  -1.690469   0.000000   0.000000   0.872087  -2.361075  -1.644508   0.744963
   17    N   ZZ   0.000000   0.000000   0.064505  -1.651801   0.000000   0.000000   0.953870  -2.469643  -2.064976   0.207556
   18    N   XY   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   19    N   XZ   0.026376   0.000000   0.000000   0.000000   0.007500   0.000000   0.000000   0.000000   0.000000   0.000000
   20    N   YZ   0.000000  -0.026376   0.000000   0.000000   0.000000  -0.007500   0.000000   0.000000   0.000000   0.000000
   21    N  2 S   0.000000   0.000000   0.002281  -0.059438   0.000000   0.000000   0.001976   0.094523   0.012595   0.003143
   22    N    S   0.000000   0.000000   0.003152  -0.012417   0.000000   0.000000   0.050588   0.008676   0.120814   0.084070
   23    N    S   0.000000   0.000000   0.074092  -3.340667   0.000000   0.000000  -1.757648   4.916806  -3.556418  -1.466685
   24    N    S   0.000000   0.000000  -0.168645   7.931160   0.000000   0.000000   4.053193 -12.215707   7.055925   3.500171
   25    N    S   0.000000   0.000000   0.380907  -1.660120   0.000000   0.000000  -5.712710   6.702135  -0.521962   1.632882
   26    N    X   0.150327   0.000000   0.000000   0.000000  -0.260221   0.000000   0.000000   0.000000   0.000000   0.000000
   27    N    Y   0.000000  -0.150327   0.000000   0.000000   0.000000   0.260221   0.000000   0.000000   0.000000   0.000000
   28    N    Z   0.000000   0.000000  -0.102130   0.083111   0.000000   0.000000   0.296128   0.193929   0.562890   0.818403
   29    N    X   0.491579   0.000000   0.000000   0.000000  -0.731214   0.000000   0.000000   0.000000   0.000000   0.000000
   30    N    Y   0.000000  -0.491579   0.000000   0.000000   0.000000   0.731214   0.000000   0.000000   0.000000   0.000000
   31    N    Z   0.000000   0.000000  -0.351006   0.188314   0.000000   0.000000   1.719247   0.543298  -0.970725  -2.791960
   32    N    X  -0.754694   0.000000   0.000000   0.000000   1.647127   0.000000   0.000000   0.000000   0.000000   0.000000
   33    N    Y   0.000000   0.754694   0.000000   0.000000   0.000000  -1.647127   0.000000   0.000000   0.000000   0.000000
   34    N    Z   0.000000   0.000000   1.319319   0.004598   0.000000   0.000000   1.084023  -1.927953   0.786234   0.188042
   35    N   XX   0.000000   0.000000   0.027941  -1.690469   0.000000   0.000000  -0.872087   2.361075  -1.644508  -0.744963
   36    N   YY   0.000000   0.000000   0.027941  -1.690469   0.000000   0.000000  -0.872087   2.361075  -1.644508  -0.744963
   37    N   ZZ   0.000000   0.000000   0.064505  -1.651801   0.000000   0.000000  -0.953870   2.469643  -2.064976  -0.207556
   38    N   XY   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   39    N   XZ  -0.026376   0.000000   0.000000   0.000000   0.007500   0.000000   0.000000   0.000000   0.000000   0.000000
   40    N   YZ   0.000000   0.026376   0.000000   0.000000   0.000000  -0.007500   0.000000   0.000000   0.000000   0.000000

                     21         22         23         24         25         26         27         28         29         30
                    2.0302     2.0302     2.1100     2.1100     2.1416     2.1416     2.1584     2.1584     2.1638     2.6405
                    PIUX       PIUY        DGX        DGY       PIUX       PIUY       PIGX       PIGY       SIGG        DUX
    1    N  1 S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.058695   0.000000
    2    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.330120   0.000000
    3    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -8.430186   0.000000
    4    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  16.903015   0.000000
    5    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -1.540806   0.000000
    6    N    X  -0.677309   0.000000   0.000000   0.000000  -0.599872   0.000000  -0.895630   0.000000   0.000000   0.000000
    7    N    Y   0.000000   0.677309   0.000000   0.000000   0.000000   0.599872   0.000000   0.895630   0.000000   0.000000
    8    N    Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.406000   0.000000
    9    N    X   0.990168   0.000000   0.000000   0.000000   0.501121   0.000000   1.504551   0.000000   0.000000   0.000000
   10    N    Y   0.000000  -0.990168   0.000000   0.000000   0.000000  -0.501121   0.000000  -1.504551   0.000000   0.000000
   11    N    Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -0.601355   0.000000
   12    N    X  -0.430015   0.000000   0.000000   0.000000  -0.187459   0.000000  -0.967690   0.000000   0.000000   0.000000
   13    N    Y   0.000000   0.430015   0.000000   0.000000   0.000000   0.187459   0.000000   0.967690   0.000000   0.000000
   14    N    Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.239295   0.000000
   15    N   XX   0.000000   0.000000   0.577863   0.000000   0.000000   0.000000   0.000000   0.000000  -4.274546  -0.653908
   16    N   YY   0.000000   0.000000  -0.577863   0.000000   0.000000   0.000000   0.000000   0.000000  -4.274546   0.653908
   17    N   ZZ   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -4.221244   0.000000
   18    N   XY   0.000000   0.000000   0.000000  -0.667259   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   19    N   XZ  -0.383284   0.000000   0.000000   0.000000   0.478070   0.000000  -0.039636   0.000000   0.000000   0.000000
   20    N   YZ   0.000000   0.383284   0.000000   0.000000   0.000000  -0.478070   0.000000   0.039636   0.000000   0.000000
   21    N  2 S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.058695   0.000000
   22    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.330120   0.000000
   23    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -8.430186   0.000000
   24    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  16.903015   0.000000
   25    N    S   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -1.540806   0.000000
   26    N    X  -0.677309   0.000000   0.000000   0.000000  -0.599872   0.000000   0.895630   0.000000   0.000000   0.000000
   27    N    Y   0.000000   0.677309   0.000000   0.000000   0.000000   0.599872   0.000000  -0.895630   0.000000   0.000000
   28    N    Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -0.406000   0.000000
   29    N    X   0.990168   0.000000   0.000000   0.000000   0.501121   0.000000  -1.504551   0.000000   0.000000   0.000000
   30    N    Y   0.000000  -0.990168   0.000000   0.000000   0.000000  -0.501121   0.000000   1.504551   0.000000   0.000000
   31    N    Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.601355   0.000000
   32    N    X  -0.430015   0.000000   0.000000   0.000000  -0.187459   0.000000   0.967690   0.000000   0.000000   0.000000
   33    N    Y   0.000000   0.430015   0.000000   0.000000   0.000000   0.187459   0.000000  -0.967690   0.000000   0.000000
   34    N    Z   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -0.239295   0.000000
   35    N   XX   0.000000   0.000000   0.577863   0.000000   0.000000   0.000000   0.000000   0.000000  -4.274546   0.653908
   36    N   YY   0.000000   0.000000  -0.577863   0.000000   0.000000   0.000000   0.000000   0.000000  -4.274546  -0.653908
   37    N   ZZ   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000  -4.221244   0.000000
   38    N   XY   0.000000   0.000000   0.000000  -0.667259   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   39    N   XZ   0.383284   0.000000   0.000000   0.000000  -0.478070   0.000000  -0.039636   0.000000   0.000000   0.000000
   40    N   YZ   0.000000  -0.383284   0.000000   0.000000   0.000000   0.478070   0.000000   0.039636   0.000000   0.000000

                     31         32         33         34         35         36         37         38         39         40
                    2.6405     2.9280     3.4558     3.5033     3.5033     4.3284     6.0052     6.1191    35.8342    35.9704
                     DUY       SIGU       SIGG       PIGX       PIGY       SIGU       SIGG       SIGU       SIGU       SIGG
    1    N  1 S   0.000000  -0.051012   0.011308   0.000000   0.000000  -0.029791  -0.150851  -0.145560   1.282657   1.284846
    2    N    S   0.000000  -0.567843   0.095423   0.000000   0.000000   0.196532  -0.480220  -0.332919  -2.034843  -2.049560
    3    N    S   0.000000  15.362264  -3.089852   0.000000   0.000000  -7.708999  -5.336826  -9.872749  -0.232964  -0.676254
    4    N    S   0.000000 -32.437565   5.769610   0.000000   0.000000  17.581793  13.859374  23.733160   3.095943   4.193744
    5    N    S   0.000000   8.237954  -0.203304   0.000000   0.000000  -1.509769  -0.779523  -3.954303  -0.052269  -0.177586
    6    N    X   0.000000   0.000000   0.000000   0.081877   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    7    N    Y   0.000000   0.000000   0.000000   0.000000  -0.081877   0.000000   0.000000   0.000000   0.000000   0.000000
    8    N    Z   0.000000   0.096168  -0.666752   0.000000   0.000000   0.594506   0.089311  -0.253692  -0.061604   0.033492
    9    N    X   0.000000   0.000000   0.000000  -0.693867   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   10    N    Y   0.000000   0.000000   0.000000   0.000000   0.693867   0.000000   0.000000   0.000000   0.000000   0.000000
   11    N    Z   0.000000  -0.344722   0.758351   0.000000   0.000000   2.662144  -0.048212  -0.031939  -0.169451  -0.019628
   12    N    X   0.000000   0.000000   0.000000   0.210801   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   13    N    Y   0.000000   0.000000   0.000000   0.000000  -0.210801   0.000000   0.000000   0.000000   0.000000   0.000000
   14    N    Z   0.000000   1.775027  -0.269904   0.000000   0.000000  -0.666632  -0.022451  -0.713582   0.068054  -0.000004
   15    N   XX   0.000000   7.454940  -2.002943   0.000000   0.000000  -4.337408  -4.149730  -6.362905  -1.102818  -1.380945
   16    N   YY   0.000000   7.454940  -2.002943   0.000000   0.000000  -4.337408  -4.149730  -6.362905  -1.102818  -1.380945
   17    N   ZZ   0.000000   7.880406  -0.925767   0.000000   0.000000  -2.157242  -4.088192  -6.767578  -1.233347  -1.383522
   18    N   XY   0.755068   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   19    N   XZ   0.000000   0.000000   0.000000  -1.028512   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   20    N   YZ   0.000000   0.000000   0.000000   0.000000   1.028512   0.000000   0.000000   0.000000   0.000000   0.000000
   21    N  2 S   0.000000   0.051012   0.011308   0.000000   0.000000   0.029791  -0.150851   0.145560  -1.282657   1.284846
   22    N    S   0.000000   0.567843   0.095423   0.000000   0.000000  -0.196532  -0.480220   0.332919   2.034843  -2.049560
   23    N    S   0.000000 -15.362264  -3.089852   0.000000   0.000000   7.708999  -5.336826   9.872749   0.232964  -0.676254
   24    N    S   0.000000  32.437565   5.769610   0.000000   0.000000 -17.581793  13.859374 -23.733160  -3.095943   4.193744
   25    N    S   0.000000  -8.237954  -0.203304   0.000000   0.000000   1.509769  -0.779523   3.954303   0.052269  -0.177586
   26    N    X   0.000000   0.000000   0.000000  -0.081877   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   27    N    Y   0.000000   0.000000   0.000000   0.000000   0.081877   0.000000   0.000000   0.000000   0.000000   0.000000
   28    N    Z   0.000000   0.096168   0.666752   0.000000   0.000000   0.594506  -0.089311  -0.253692  -0.061604  -0.033492
   29    N    X   0.000000   0.000000   0.000000   0.693867   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   30    N    Y   0.000000   0.000000   0.000000   0.000000  -0.693867   0.000000   0.000000   0.000000   0.000000   0.000000
   31    N    Z   0.000000  -0.344722  -0.758351   0.000000   0.000000   2.662144   0.048212  -0.031939  -0.169451   0.019628
   32    N    X   0.000000   0.000000   0.000000  -0.210801   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   33    N    Y   0.000000   0.000000   0.000000   0.000000   0.210801   0.000000   0.000000   0.000000   0.000000   0.000000
   34    N    Z   0.000000   1.775027   0.269904   0.000000   0.000000  -0.666632   0.022451  -0.713582   0.068054   0.000004
   35    N   XX   0.000000  -7.454940  -2.002943   0.000000   0.000000   4.337408  -4.149730   6.362905   1.102818  -1.380945
   36    N   YY   0.000000  -7.454940  -2.002943   0.000000   0.000000   4.337408  -4.149730   6.362905   1.102818  -1.380945
   37    N   ZZ   0.000000  -7.880406  -0.925767   0.000000   0.000000   2.157242  -4.088192   6.767578   1.233347  -1.383522
   38    N   XY  -0.755068   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   39    N   XZ   0.000000   0.000000   0.000000  -1.028512   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
   40    N   YZ   0.000000   0.000000   0.000000   0.000000   1.028512   0.000000   0.000000   0.000000   0.000000   0.000000
 ...... END OF RHF CALCULATION ......

        STEP CPU TIME =    5.97  TOTAL CPU TIME =    18.11   (   0.3 MIN) IS 30.70 PERCENT OF REAL TIME OF     59.00

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

         ONE ELECTRON ENERGY =    -194.3858998960      NUCLEUS-ELECTRON POTENTIAL ENERGY =    -303.1836423566
         TWO ELECTRON ENERGY =      61.7136801346     ELECTRON-ELECTRON POTENTIAL ENERGY =      61.7136801346
    NUCLEAR REPULSION ENERGY =      23.6943907157       NUCLEUS-NUCLEUS POTENTIAL ENERGY =      23.6943907157
                               ------------------                                          ------------------
                TOTAL ENERGY =    -108.9778290458                 TOTAL POTENTIAL ENERGY =    -217.7755715064
                                                                    TOTAL KINETIC ENERGY =     108.7977424606
  WAVEFUNCTION NORMALIZATION =       1.0000000000                     VIRIAL RATIO (V/T) =       2.0016552419

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5          6          7

                  2.000000   2.000000   2.000000   2.000000   2.000000   2.000000   2.000000

    1             1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000
    2             1.000000   1.000000   1.000000   1.000000   1.000000   1.000000   1.000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1    N  1 S     1.08289     1.05439
              2    N    S     0.84968     0.80747
              3    N    S     0.10349     0.30231
              4    N    S     1.09783     0.38431
              5    N    S     0.69034     0.46248
              6    N    X     0.42549     0.38173
              7    N    Y     0.42549     0.38173
              8    N    Z     0.72843     0.65744
              9    N    X     0.42059     0.41410
             10    N    Y     0.42059     0.41410
             11    N    Z     0.40176     0.51667
             12    N    X     0.13519     0.18121
             13    N    Y     0.13519     0.18121
             14    N    Z     0.07140     0.20815
             15    N   XX    -0.01793     0.18638
             16    N   YY    -0.01793     0.18638
             17    N   ZZ     0.01004     0.23404
             18    N   XY     0.00000     0.00000
             19    N   XZ     0.01873     0.02296
             20    N   YZ     0.01873     0.02296
             21    N  2 S     1.08289     1.05439
             22    N    S     0.84968     0.80747
             23    N    S     0.10349     0.30231
             24    N    S     1.09783     0.38431
             25    N    S     0.69034     0.46248
             26    N    X     0.42549     0.38173
             27    N    Y     0.42549     0.38173
             28    N    Z     0.72843     0.65744
             29    N    X     0.42059     0.41410
             30    N    Y     0.42059     0.41410
             31    N    Z     0.40176     0.51667
             32    N    X     0.13519     0.18121
             33    N    Y     0.13519     0.18121
             34    N    Z     0.07140     0.20815
             35    N   XX    -0.01793     0.18638
             36    N   YY    -0.01793     0.18638
             37    N   ZZ     0.01004     0.23404
             38    N   XY     0.00000     0.00000
             39    N   XZ     0.01873     0.02296
             40    N   YZ     0.01873     0.02296

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

             1           2

    1    6.2668937
    2    0.7331063   6.2668937

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 NITROGEN      7.000000    0.000000         7.000000    0.000000
    2 NITROGEN      7.000000    0.000000         7.000000    0.000000

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

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

        STEP CPU TIME =    0.27  TOTAL CPU TIME =    18.38   (   0.3 MIN) IS 30.64 PERCENT OF REAL TIME OF     60.00
  20000 WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jul 27 22:47:48 1993
----- accounting info -----
Tue Jul 27 22:47:49 CDT 1993
-rw-r--r--  1 lucchese      312 Jul 27 22:46 /scratch1/lucchese/n2scf.F05
-rw-r--r--  1 lucchese   588816 Jul 27 22:47 /scratch1/lucchese/n2scf.F08
-rw-r--r--  1 lucchese   294624 Jul 27 22:47 /scratch1/lucchese/n2scf.F10
-rw-r--r--  1 lucchese     5235 Jul 27 22:47 /scratch1/lucchese/n2scf.dat
 $DATA
N2 TZV SCF basis set
DNH      4

NITROGEN    7.0      0.0000000000      0.0000000000      1.0340000000
   TZV    0
   D      1
     1         0.9800000000  1.00000000

 $END
--- RHF ORBITALS --- GENERATED AT Tue Jul 27 22:47:47 1993
N2 TZV SCF basis set
E(RHF)=     -108.9778290458, E(NUC)=   23.6943907157,   11 ITERS
 $VEC
 1  1 3.94509365E-01 3.32549379E-01 2.84693468E-02 1.76047138E-02-7.35329000E-04
 1  2 0.00000000E+00 0.00000000E+00 1.92183601E-03 0.00000000E+00 0.00000000E+00
 1  3-7.92374837E-04 0.00000000E+00 0.00000000E+00 4.26097360E-04-5.92814273E-03
 1  4-5.92814273E-03-5.33616173E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
 1  5 3.94509365E-01 3.32549379E-01 2.84693468E-02 1.76047138E-02-7.35329000E-04
 1  6 0.00000000E+00 0.00000000E+00-1.92183601E-03 0.00000000E+00 0.00000000E+00
 1  7 7.92374837E-04 0.00000000E+00 0.00000000E+00-4.26097360E-04-5.92814273E-03
 1  8-5.92814273E-03-5.33616173E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
 2  1-3.94713726E-01-3.33091578E-01-2.21552351E-02-3.07586879E-02 4.51483940E-03
 2  2 0.00000000E+00 0.00000000E+00-1.36659846E-03 0.00000000E+00 0.00000000E+00
 2  3-3.60400746E-04 0.00000000E+00 0.00000000E+00 9.42810908E-04 9.03319563E-03
 2  4 9.03319563E-03 7.80342094E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
 2  5 3.94713726E-01 3.33091578E-01 2.21552351E-02 3.07586879E-02-4.51483940E-03
 2  6 0.00000000E+00 0.00000000E+00-1.36659846E-03 0.00000000E+00 0.00000000E+00
 2  7-3.60400746E-04 0.00000000E+00 0.00000000E+00 9.42810908E-04-9.03319563E-03
 2  8-9.03319563E-03-7.80342094E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
 3  1-9.13433000E-02-1.54927043E-01 4.22635675E-02 4.04804306E-01 1.22375476E-01
 3  2 0.00000000E+00 0.00000000E+00 1.84651204E-01 0.00000000E+00 0.00000000E+00
 3  3 7.50444572E-02 0.00000000E+00 0.00000000E+00-1.16300356E-03-2.07956709E-02
 3  4-2.07956709E-02 2.28918102E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 3  5-9.13433000E-02-1.54927043E-01 4.22635675E-02 4.04804306E-01 1.22375476E-01
 3  6 0.00000000E+00 0.00000000E+00-1.84651204E-01 0.00000000E+00 0.00000000E+00
 3  7-7.50444572E-02 0.00000000E+00 0.00000000E+00 1.16300356E-03-2.07956709E-02
 3  8-2.07956709E-02 2.28918102E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 4  1 8.38872304E-02 1.44715935E-01 7.46571837E-03-5.30723876E-01-3.32771459E-01
 4  2 0.00000000E+00 0.00000000E+00 1.71005486E-01 0.00000000E+00 0.00000000E+00
 4  3 1.04495592E-01 0.00000000E+00 0.00000000E+00 4.90414281E-02 2.66824805E-02
 4  4 2.66824805E-02 3.76848180E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 4  5-8.38872304E-02-1.44715935E-01-7.46571837E-03 5.30723876E-01 3.32771459E-01
 4  6 0.00000000E+00 0.00000000E+00 1.71005486E-01 0.00000000E+00 0.00000000E+00
 4  7 1.04495592E-01 0.00000000E+00 0.00000000E+00 4.90414281E-02-2.66824805E-02
 4  8-2.66824805E-02-3.76848180E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 5  1-2.95286253E-02-5.38881044E-02 1.08829259E-01-6.52057342E-02 3.19217185E-01
 5  2 0.00000000E+00 0.00000000E+00-3.71027272E-01 0.00000000E+00 0.00000000E+00
 5  3-2.20363017E-01 0.00000000E+00 0.00000000E+00-9.21688920E-02 5.97928867E-02
 5  4 5.97928867E-02 2.08141479E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 5  5-2.95286253E-02-5.38881044E-02 1.08829259E-01-6.52057342E-02 3.19217185E-01
 5  6 0.00000000E+00 0.00000000E+00 3.71027272E-01 0.00000000E+00 0.00000000E+00
 5  7 2.20363017E-01 0.00000000E+00 0.00000000E+00 9.21688920E-02 5.97928867E-02
 5  8 5.97928867E-02 2.08141479E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  2-3.37403609E-01 0.00000000E+00 0.00000000E+00-2.64059192E-01 0.00000000E+00
 6  3 0.00000000E+00-1.03713241E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  4 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.41886719E-02 0.00000000E+00
 6  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  6-3.37403609E-01 0.00000000E+00 0.00000000E+00-2.64059192E-01 0.00000000E+00
 6  7 0.00000000E+00-1.03713241E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.41886719E-02 0.00000000E+00
 7  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 7  2 0.00000000E+00 3.37403609E-01 0.00000000E+00 0.00000000E+00 2.64059192E-01
 7  3 0.00000000E+00 0.00000000E+00 1.03713241E-01 0.00000000E+00 0.00000000E+00
 7  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.41886719E-02
 7  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 7  6 0.00000000E+00 3.37403609E-01 0.00000000E+00 0.00000000E+00 2.64059192E-01
 7  7 0.00000000E+00 0.00000000E+00 1.03713241E-01 0.00000000E+00 0.00000000E+00
 7  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.41886719E-02
 $END
 POPULATION ANALYSIS
NITROGEN     7.00000   0.00000   7.00000   0.00000
NITROGEN     7.00000   0.00000   7.00000   0.00000
 MOMENTS AT POINT    1 X,Y,Z=  0.000000  0.000000  0.000000
 DIPOLE       0.000000  0.000000  0.000000
15.8u 4.3s 1:09 29% 0+2256k 285+71io 278pf+0w