66 lines
1.1 KiB
Plaintext
66 lines
1.1 KiB
Plaintext
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***,methylenecyclopropene, CASPT3(4,7)/aug-cc-pVTZ 5 A1 calculation
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memory,2000,m
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file,2,mcyclo_sa5cas7_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 0.53512883
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C 0.00000000 0.00000000 3.04739824
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C 0.00000000 1.25042956 -1.88571561
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C 0.00000000 -1.25042956 -1.88571561
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H 0.00000000 2.96887531 -2.96270271
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H 0.00000000 -2.96887531 -2.96270271
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H 0.00000000 1.75335023 4.08608382
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H 0.00000000 -1.75335023 4.08608382}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,6,4,1
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closed,8,0,4,0
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wf,28,1,0
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state,5
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,28,1,0}
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{RS3,shift=0.3
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wf,28,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,28,1,0
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state,1,3}
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{RS3,shift=0.3
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wf,28,1,0
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state,1,4}
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{RS3,shift=0.3
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wf,28,1,0
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state,1,5}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0
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state,1,4}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0
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state,1,5}
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---
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