[molpro-user] Additional Electron Removed

[Banks, Henry]

Hello,

I have been trying to run the following input file, for an N2 molecule with a missing 2sigma_g electron and a missing 1pi_ux electron:

***,nitrogenMol in pvtz** basis
memory,500,m

print,orbitals,civector,basis

basis
spd,n,cc-pvtz
c;
end

geomtyp=xyz
geometry={
2
n2
n,0.0,0.0,-0.5
n,0.0,0.0,0.5
}

{hf,
wf, nelec=12, symmetry=2, spin=2
open, 2.1, 1.2;
                                                                                                                                   
—

However, the output is also removing the 3sigma_g electron.

   Orb  Occ    Energy  Couls-En    Coefficients

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

   1.1   2   -17.4288  -45.5656  1.000257  0.000940  0.000805 -0.001740  0.017674 -0.011843 -0.005534  0.000694 -0.000184 -0.001597
                                -0.000117

   2.1   +    -3.4403  -14.4180 -0.055712  0.841434  0.051748 -0.323713  0.774160 -0.154968 -0.281711  0.066684  0.005486  0.025282
                                 0.004498

   3.1   +    -2.1793  -10.6230 -0.051299 -0.742071  0.004978  0.109501  1.167006 -0.192015 -0.387168  0.052521 -0.002944  0.020157
                                -0.005120

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

   1.2   +    -2.3309  -11.4162  1.139339 -0.070991 -0.341906  0.078791  0.075807

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

   1.3   2    -2.1774  -11.2226  1.137146 -0.076347 -0.324470  0.069428  0.070882

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

   1.5   2   -17.4228  -45.5578  0.998063 -0.007148  0.001136 -0.002071  0.018119 -0.014963 -0.007288  0.001691 -0.000098 -0.001653
                                -0.000066

   2.5   2    -2.0716  -10.3375 -0.033567 -1.155713 -0.035948  0.082129  0.534475 -0.043132 -0.204977  0.016044 -0.001151  0.028985
                                -0.003226

Is there something missing from my input file? Or is there some other reason why an additional electron is being removed?

This calculation was run with Molpro 2015.1.5

Best,
Henry Banks