101 lines
1.6 KiB
Plaintext
101 lines
1.6 KiB
Plaintext
***,triazine, CASPT3(6,10)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),1E'(pi,pi*),2E'(pi,pi*),3E'(pi,pi*) calculation adding 4 3px
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memory,2000,m
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file,2,triaz_sa9cas10_avtz_ep.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,7,7,3
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closed,11,0,7,0
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wf,42,1,0
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state,5
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wf,42,3,0
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state,4
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3,maxiti=500
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wf,42,1,0}
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{RS3,shift=0.3,maxiti=500
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,maxiti=500
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wf,42,1,0
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state,1,3}
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{RS3,shift=0.3,maxiti=500
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wf,42,1,0
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state,1,4}
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{RS3,shift=0.3,maxiti=500
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wf,42,1,0
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state,1,5}
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{RS3,shift=0.3,maxiti=500
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wf,42,3,0}
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{RS3,shift=0.3,maxiti=500
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wf,42,3,0
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state,1,2}
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{RS3,shift=0.3,maxiti=500
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wf,42,3,0
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state,1,3}
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{RS3,shift=0.3,maxiti=500
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wf,42,3,0
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state,1,4}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,1,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,1,0
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state,1,4}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,1,0
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state,1,5}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,3,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25,maxiti=500
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wf,42,3,0
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state,1,4}
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---
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