 ***,bn2+
 memory,8,m
 zmat
 B,0, 0.0000,   0.0000,   3.05015715199
 N,0, 0.0000,   0.0000,   0.00000000
 end
 basis=VDZ
 int;
 PRI,0;
 rhf
 occ,4,1,1,0;
 closed,4,0,0,0;
 wf,10,4,2
 orbprint,3;
 multi
 occ,5,2,2,0;
 closed,3,0,0,0;
 wf,10,4,2
 frequencies
 ---
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, University of Birmingham, 1997

                                    Version 2000.1 linked 3 Jul 2001 22:07:20 


 **********************************************************************************************************************************
 LABEL *   BN2+                                                                          
 IRIX64-6.5/titan(IP27)    32 bit Version                                                DATE:  15-Oct-01         TIME: 23:35:12  
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 SETTING BASIS          =    VDZ 

 Variable memory set to    8000000 words,  buffer space   303000 words



 Using spherical harmonics

 Library entry B    S cc-pVDZ              selected for orbital group  1
 Library entry B    P cc-pVDZ              selected for orbital group  1
 Library entry B    D cc-pVDZ              selected for orbital group  1
 Library entry N    S cc-pVDZ              selected for orbital group  2
 Library entry N    P cc-pVDZ              selected for orbital group  2
 Library entry N    D cc-pVDZ              selected for orbital group  2

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM  CHARGE       X              Y              Z

   1  B     5.00    0.000000000    0.000000000    3.050157152
   2  N     7.00    0.000000000    0.000000000    0.000000000

 Bond lengths in Bohr (Angstrom)

  1--2  3.050157152
       (1.614073771)


 BASIS DATA

   Nr Sym  Nuc  Type         Exponents   Contraction coefficients

   1.1 A1    1  1s         4570.000000     0.000696   -0.000139    0.000000
   2.1 A1                   685.900000     0.005353   -0.001097    0.000000
   3.1 A1                   156.500000     0.027134   -0.005444    0.000000
                             44.470000     0.101380   -0.021916    0.000000
                             14.480000     0.272055   -0.059751    0.000000
                              5.131000     0.448403   -0.138732    0.000000
                              1.898000     0.290123   -0.131482    0.000000
                              0.332900     0.014322    0.539526    0.000000
                              0.104300    -0.003486    0.580774    1.000000
   4.1 A1    1  2pz           6.001000     0.035481    0.000000
   5.1 A1                     1.241000     0.198072    0.000000
                              0.336400     0.505230    0.000000
                              0.095380     0.479499    1.000000
   6.1 A1    1  3d0           0.343000     1.000000
   7.1 A1    1  3d2+          0.343000     1.000000
   8.1 A1    2  1s         9046.000000     0.000700   -0.000153    0.000000
   9.1 A1                  1357.000000     0.005389   -0.001208    0.000000
  10.1 A1                   309.300000     0.027406   -0.005992    0.000000
                             87.730000     0.103207   -0.024544    0.000000
                             28.560000     0.278723   -0.067459    0.000000
                             10.210000     0.448540   -0.158078    0.000000
                              3.838000     0.278238   -0.121831    0.000000
                              0.746600     0.015440    0.549003    0.000000
                              0.224800    -0.002864    0.578815    1.000000
  11.1 A1    2  2pz          13.550000     0.039919    0.000000
  12.1 A1                     2.917000     0.217169    0.000000
                              0.797300     0.510319    0.000000
                              0.218500     0.462214    1.000000
  13.1 A1    2  3d0           0.817000     1.000000
  14.1 A1    2  3d2+          0.817000     1.000000
   1.2 B1    1  2px           6.001000     0.035481    0.000000
   2.2 B1                     1.241000     0.198072    0.000000
                              0.336400     0.505230    0.000000
                              0.095380     0.479499    1.000000
   3.2 B1    1  3d1+          0.343000     1.000000
   4.2 B1    2  2px          13.550000     0.039919    0.000000
   5.2 B1                     2.917000     0.217169    0.000000
                              0.797300     0.510319    0.000000
                              0.218500     0.462214    1.000000
   6.2 B1    2  3d1+          0.817000     1.000000
   1.3 B2    1  2py           6.001000     0.035481    0.000000
   2.3 B2                     1.241000     0.198072    0.000000
                              0.336400     0.505230    0.000000
                              0.095380     0.479499    1.000000
   3.3 B2    1  3d1-          0.343000     1.000000
   4.3 B2    2  2py          13.550000     0.039919    0.000000
   5.3 B2                     2.917000     0.217169    0.000000
                              0.797300     0.510319    0.000000
                              0.218500     0.462214    1.000000
   6.3 B2    2  3d1-          0.817000     1.000000
   1.4 A2    1  3d2-          0.343000     1.000000
   2.4 A2    2  3d2-          0.817000     1.000000

 NUCLEAR CHARGE:                   12
 NUMBER OF PRIMITIVE AOS:          54
 NUMBER OF SYMMETRY AOS:           52
 NUMBER OF CONTRACTIONS:           28   (  14A1  +   6B1  +   6B2  +   2A2  )
 NUMBER OF CORE ORBITALS:           2   (   2A1  +   0B1  +   0B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        8   (   4A1  +   2B1  +   2B2  +   0A2  )


 NUCLEAR REPULSION ENERGY   11.47481859

 PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14)
 CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12)

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 2 1 1 1   1 1 1 2

 Eigenvalues of metric

         1 0.169E-01 0.355E-01 0.111E+00 0.161E+00 0.208E+00 0.923E+00 0.977E+00 0.999E+00
         2 0.143E+00 0.176E+00 0.562E+00 0.113E+01 0.141E+01 0.258E+01
         3 0.143E+00 0.176E+00 0.562E+00 0.113E+01 0.141E+01 0.258E+01
         4 0.923E+00 0.108E+01

 Time for two-electron integrals:       0.22 SEC

      19125 INTEGRALS WRITTEN OUT IN     5 RECORDS ON RECORD 1290 OF FILE 1


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:     24933       BUFFER LENGTH:  25920
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:     24933       RECORD LENGTH:  34560

 Memory used in sort:       0.09 MW

 SORT1 READ     19125 AND WROTE     21069 INTEGRALS IN    1 RECORDS. CPU TIME:      0.01 SEC, REAL TIME:      0.02 SEC
 SORT2 READ     21069 AND WROTE     24933 INTEGRALS IN    1 RECORDS. CPU TIME:      0.00 SEC, REAL TIME:      0.00 SEC

 FILE SIZES:   FILE 1:    1.2 MBYTE,  FILE 4:    0.3 MBYTE,   TOTAL:    1.5 MBYTE

           0.207 MB written to integral file


 OPERATOR DM    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LZ    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LZLZ  FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      16        1.24     500      600      700      900      950     1000     1100     1400     1410     1200   
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0  
                                       1210     1080     1600     1650     1300     1700   
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

 PROGRAMS   *          INT
 CPU TIMES  *         0.39
 REAL TIME  *     0 MIN, 0.58 SEC     CPU TIME *     0 MIN, 0.43 SEC     I/O TIME *     0 MIN, 0.25 SEC
 DISK USED  *         1.59 MB
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       6+    4-    SPACE SYMMETRY=4    SPIN SYMMETRY=Triplet 
 CONVERGENCE THRESHOLDS:    3.16E-06 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN) 

 NUMBER OF CLOSED-SHELL ORBITALS:  4 (  4  0  0  0 )
 NUMBER OF OPEN-SHELL ORBITALS:    2 (  0  1  1  0 )




 Orbital guess generated from atomic densities.  Occupancy:    5   1   1   0
 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY      2-EL.EN.           DIPOLE MOMENTS          DIIS
    1      0.000D+00      0.000D+00       -77.72197092   59.174237  0.000000   0.000000   5.541793     0
    2      0.000D+00      0.407D-01       -77.83308147   62.452907  0.000000   0.000000   5.613168     1
    3      0.153D+00      0.128D-01       -77.84358426   61.732397  0.000000   0.000000   5.128715     2
    4      0.541D-01      0.521D-02       -77.84782471   62.134865  0.000000   0.000000   5.284736     1
    5      0.138D-01      0.387D-02       -77.84907995   62.045482  0.000000   0.000000   5.223117     2
    6      0.922D-02      0.250D-02       -77.85133419   61.990809  0.000000   0.000000   5.099353     3
    7      0.234D-01      0.918D-03       -77.85158726   61.979204  0.000000   0.000000   5.045512     4
    8      0.587D-02      0.317D-03       -77.85161885   61.959804  0.000000   0.000000   5.013138     5
    9      0.297D-02      0.573D-04       -77.85161919   61.960495  0.000000   0.000000   5.013252     6
   10      0.281D-03      0.122D-04       -77.85161922   61.959960  0.000000   0.000000   5.012482     7
   11      0.110D-03      0.171D-05       -77.85161922   61.959974  0.000000   0.000000   5.012541     8
   12      0.721D-05      0.473D-06       -77.85161922   61.959958  0.000000   0.000000   5.012514     6
   13      0.402D-05      0.112D-06       -77.85161922   61.959956  0.000000   0.000000   5.012509     6
   14      0.108D-05      0.803D-08       -77.85161922   61.959955  0.000000   0.000000   5.012509     0

 Final alpha occupancy:   4   1   1   0
 Final beta  occupancy:   4   0   0   0

 !RHF STATE 1.4 ENERGY                -77.85161922
 Nuclear energy                        11.47481859
 One-electron energy                 -120.30641555
 Two-electron energy                   30.97997774
 Virial quotient                       -1.00084163
 !RHF STATE 1.4 DIPOLE MOMENTS:         0.00000000     0.00000000     5.01250900

 ELECTRON ORBITALS
 =================


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 2pz     1 2pz     1 3d0     1 3d2+    2 1s      2 1s      2 1s   
                                   2 2pz     2 2pz     2 3d0     2 3d2+ 

   1.1   2   -16.3958  -42.4648  0.000160  0.000653  0.001149 -0.000619 -0.000818  0.000007  0.000000  1.000258  0.000271 -0.002278
                                 0.002052 -0.002418 -0.000229  0.000000

   2.1   2    -8.6224  -23.3570  0.999290 -0.005093  0.002134  0.004278 -0.002105 -0.000529  0.000000 -0.000518 -0.001283  0.003478
                                 0.000285  0.001399  0.000735  0.000000

   3.1   2    -1.7173   -8.7639  0.014402  0.427083 -0.224657 -0.226053  0.121319  0.036034  0.000000  0.017953  0.985115 -0.151597
                                 0.137411 -0.014805  0.014306  0.000000

   4.1   2    -1.1997   -6.9956  0.076178  1.150781 -0.432362 -0.205998  0.089175  0.023588  0.000000 -0.018106 -0.527143 -0.044573
                                 0.477745 -0.073761  0.025096  0.000000

   5.1   0    -0.7534   -5.7738  0.035118  0.670382 -0.035088  0.766083 -0.258070 -0.023914  0.000000  0.004865  0.074105  0.017126
                                -0.544331  0.013886 -0.019078  0.000000

   6.1   0    -0.3247   -4.7362 -0.015651 -0.331480 -0.442607  0.741304  0.539840  0.131342  0.000000  0.003680  0.349387  0.544125
                                 0.566954  0.229678 -0.009256  0.000000

   7.1   0    -0.1163   -3.4381  0.168772  0.858722 -0.910796  1.418103 -1.838601  0.134443  0.000000  0.036757  0.176165 -0.516467
                                 0.312909 -0.031996 -0.044835  0.000000

                                   1 2px     1 2px     1 3d1+    2 2px     2 2px     2 3d1+ 

   1.2   +    -1.2380   -7.7451  0.229661 -0.087837 -0.048158  1.048296 -0.129429  0.033722

   2.2   0    -0.5822   -5.1588  1.160588 -0.180925  0.008737 -0.337000 -0.020620  0.017931

   3.2   0    -0.1287   -3.2549 -1.369374  1.833363  0.043935 -0.073871 -0.066306 -0.022103

   4.2   0     0.2254   -3.6734  0.099072 -0.080503  0.889944  0.730487 -0.555509 -0.071287

                                   1 2py     1 2py     1 3d1-    2 2py     2 2py     2 3d1- 

   1.3   +    -1.2380   -7.7451  0.229661 -0.087837 -0.048158  1.048296 -0.129429  0.033722

   2.3   0    -0.5822   -5.1588  1.160588 -0.180925  0.008737 -0.337000 -0.020620  0.017931

   3.3   0    -0.1287   -3.2549 -1.369374  1.833363  0.043935 -0.073871 -0.066306 -0.022103

   4.3   0     0.2254   -3.6734  0.099072 -0.080503  0.889944  0.730487 -0.555509 -0.071287

                                   1 3d2-    2 3d2- 

   1.4   0     0.2020   -3.0903  0.993269  0.062435

   2.4   0     1.3127   -2.7064 -0.139077  1.001013


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      16        1.24     500      600      700      900      950     1000     1100     1400     1410     1200   
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0  
                                       1210     1080     1600     1650     1300     1700   
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

              2       5        0.41     500      600      700     1000     2100   
                                               BASINP    GEOM     BASIS     RHF  

 PROGRAMS   *      RHF-SCF       INT
 CPU TIMES  *         0.07      0.39
 REAL TIME  *     0 MIN, 0.73 SEC     CPU TIME *     0 MIN, 0.50 SEC     I/O TIME *     0 MIN, 1.82 SEC
 DISK USED  *         1.80 MB
 **********************************************************************************************************************************


1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  3 (  3  0  0  0 )
 Number of active  orbitals:       6 (  2  2  2  0 )
 Number of external orbitals:     19 (  9  4  4  2 )

 State symmetry 1

 Number of electrons:  4    Spin symmetry=Triplet     Space symmetry=4
 Number of states:     1
 Number of CSFs:      28 (     32 determinants,    120 intermediate states)

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.4)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 2 1   1 1 2 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-04 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations       67     (   6 Core/Active   27 Core/Virtual   0 Active/Active   34 Active/Virtual)
 Total number of variables   =     99


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   46   11    0     -77.90916295     -77.93775884   -0.02859589    0.12481217 0.00016813 0.00068263  0.54D+00      0.13
   2   19   17    0     -77.93747568     -77.93750435   -0.00002867    0.00523811 0.00000326 0.00000417  0.15D-01      0.29
   3   19   11    0     -77.93750439     -77.93750439    0.00000000    0.00000873 0.00000003 0.00000012  0.44D-04      0.40

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.30D-07

 Gradient information saved on record      5000.1


 First order density matrix for state 1.4 saved on record  2140.2 (density set 1)

 Results for state 1.4
 ---------------------

 !MC STATE 1.4 ENERGY                 -77.93750439
 Nuclear energy                        11.47481859
 Kinetic energy                        77.78977381
 One electron energy                 -120.17890720
 Two electron energy                   30.76658422
 Virial ratio                           2.00189910

 !MC STATE 1.4 DIPOLE MOMENTS:          0.00000000     0.00000000     4.30936329 a.u.      0.000000    0.000000   10.952592 Debye


 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        1.45     500      600      700      900      950     1000     1100     1400     1410     1200   
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0  
                                       1210     1080     1600     1650     1300     1700     1380     5000   
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP    MCGRAD    

              2       6        0.48     500      600      700     1000     2100     2140   
                                        VAR    BASINP    GEOM     BASIS     RHF     MCSCF   

 PROGRAMS   *        MULTI   RHF-SCF       INT
 CPU TIMES  *         0.48      0.07      0.39
 REAL TIME  *     0 MIN, 1.34 SEC     CPU TIME *     0 MIN, 0.98 SEC     I/O TIME *     0 MIN, 2.54 SEC
 DISK USED  *         3.32 MB
 **********************************************************************************************************************************



 ********************************************************************************************************************************
 PROGRAM * FREQUENCIES     Author: F. Eckert

 CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR MULTI                           


 *** Long output written to logfile /home/lakshmi/BN2+/pvdz/3.0501/bn2+.pvdz.log ***


 Numerically approximating hessian


 Incrementing variable BX1 by  0.010 BOHR  to    0.0100 BOHR

 Incrementing variable BY1 by  0.010 BOHR  to    0.0100 BOHR

 Incrementing variable BZ1 by  0.010 BOHR  to    3.0602 BOHR

 Incrementing variable NX2 by  0.010 BOHR  to    0.0100 BOHR

 Incrementing variable NY2 by  0.010 BOHR  to    0.0100 BOHR

 Incrementing variable NZ2 by  0.010 BOHR  to    0.0100 BOHR

 Total number of displacements:     9


 Incrementing variable BX1 by  0.010 BOHR  to    0.0100 BOHR
