Dear Drs. Edoapra and Michael
I can confirm the mistake, which takes place after several steps, thus the initial geometry is not feasible.
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CCSD Energy
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Reference energy: -56.205129574938823
CCSD corr. energy: -0.222788365447636
Total CCSD energy: -56.427917940386457
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routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
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Total 2.56 2.56 2.56 2.56 0.00
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scf: negative no. of electrons ? 0
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current input line :
scf: negative no. of electrons ? 0
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current input line :
0:
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There is an error in the input file
scf: negative no. of electrons ? 0
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current input line :
0:
scf: negative no. of electrons ? 0
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current input line :
0:
34: task ccsd optimize
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There is an error in the input file
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