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Fixed ref values for tests
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@ -59,13 +59,13 @@ function run_stoch() {
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@test "HCO" { # 12.2868s
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@test "HCO" { # 12.2868s
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qp set_file hco.ezfio
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qp set_file hco.ezfio
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run -113.389297812482 6.e-4 100000
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run -113.393356604085 6.e-4 100000
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}
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}
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@test "H2O2" { # 12.9214s
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@test "H2O2" { # 12.9214s
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qp set_file h2o2.ezfio
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qp set_file h2o2.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run -151.00467 1.e-4 100000
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run -151.005848404095 1.e-4 100000
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}
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}
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@test "HBO" { # 13.3144s
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@test "HBO" { # 13.3144s
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