68716 lines
3.0 MiB
68716 lines
3.0 MiB
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RowBox[{"-", "16.3612609631500838248`6.2138167717212776"}]}]}
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GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
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Offset[0.7]},
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Offset[0.2], {
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Offset[0.1]},
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{"4", "\<\"\"\>", "\<\"\"\>"},
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{
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RowBox[{"a2", "\[Rule]",
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RowBox[{"b2", "\[Rule]", "1.996323060269744154`5.30023082349413"}],
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RowBox[{"c2", "\[Rule]", "8.3172220244078705065`5.919978294929123"}]}
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},
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GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
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GridBoxSpacings->{"Columns" -> {
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Offset[0.27999999999999997`], {
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Offset[0.7]},
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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Offset[0.1]},
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Offset[0.2]}}]}
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},
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GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Baseline}}},
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GridBoxSpacings->{"Columns" -> {
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Offset[0.27999999999999997`], {
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Offset[2.0999999999999996`]},
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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TableForm[{{{
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$CellContext`b2 ->
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0.0197231272283666034`3.2949757762414413, $CellContext`c2 -> \
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4, {$CellContext`a2 -> -116.0494814151208231578`7.064643204084875, \
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4, {$CellContext`a2 -> -115.999452740068335288`7.064455940325805, \
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$CellContext`b2 ->
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4, {$CellContext`a2 -> -116.0863233802931517857`7.0647810566865035, \
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$CellContext`b2 -> -2.4032399651508105087`5.380797137569475, $CellContext`c2 -> \
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4, {$CellContext`a2 -> -115.9084779420577291376`7.064115202907479, \
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398238214*^9},
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CellLabel->
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"During evaluation of \
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In[42]:=",ExpressionUUID->"9ec0f7a3-4df1-4b49-8d7d-eeace07310b0"],
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Cell[BoxData["\<\"Excitation energies with PT2\"\>"], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398243375*^9},
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CellLabel->
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"During evaluation of \
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In[42]:=",ExpressionUUID->"b24cb528-036e-4cb7-9c89-b434a530a51f"],
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Cell[BoxData[
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TagBox[
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TagBox[GridBox[{
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{
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TagBox["\<\"nDet\"\>",
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TagBox["\<\"1\"\>",
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HoldForm],
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TagBox["\<\"2\"\>",
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HoldForm],
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TagBox["\<\"3\"\>",
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HoldForm]},
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{"31088", "6.6567390494736446982`3.8232615325270163",
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{"133585", "6.5649931403683847719`3.8172342766400122",
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{"3300419", "6.7587969854244365209`3.8298694016981085",
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{"9262490", "6.7638427927341782109`3.83019350504021",
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Offset[0.27999999999999997`], {
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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Offset[0.4]},
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Offset[0.2]}}],
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{None, OutputFormsDump`HeadedColumns}],
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Function[BoxForm`e$,
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TableForm[
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BoxForm`e$, TableAlignments -> Center,
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TableHeadings -> {None, {"nDet", "1", "2", "3"}}]]]], "Print",
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.8113233982454844`*^9},
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CellLabel->
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"During evaluation of \
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In[42]:=",ExpressionUUID->"9056f27f-48cd-453b-8ae8-7eb877f2f98c"],
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Cell[BoxData["\<\"Linear fits\"\>"], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398247614*^9},
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CellLabel->
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|
"During evaluation of \
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In[42]:=",ExpressionUUID->"ced1dcee-66af-42d2-9bc4-b0b1e172e996"],
|
|
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Cell[BoxData[
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TagBox[
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TagBox[GridBox[{
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{
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StyleBox["\[Null]",
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ShowStringCharacters->False],
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TagBox["\<\"state 1\"\>",
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HoldForm],
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TagBox["\<\"state 2\"\>",
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HoldForm],
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TagBox["\<\"state 3\"\>",
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HoldForm]},
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{
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TagBox["\<\"2 pts\"\>",
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HoldForm], "6.9586659870642373349`3.8425259910493708",
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"6.7379536274964655362`3.828528017717868",
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{
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TagBox["\<\"3 pts\"\>",
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HoldForm], "6.6992289158151026029`3.8260248180921512",
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"6.7726595658597208427`3.830759245932009",
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{
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TagBox["\<\"4 pts\"\>",
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HoldForm], "6.6739405145223944515`3.8243823314272833",
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"6.7276138750278926537`3.8278610575881795",
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"8.0998429031389171939`3.9084765957969814"},
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{
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TagBox["\<\"5 pts\"\>",
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HoldForm], "6.6513817272470410202`3.822911873000249",
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"6.7772039516340401022`3.831050555396031",
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"8.0764873427197265698`3.9072225167931793"},
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{
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TagBox["\<\"6 pts\"\>",
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HoldForm], "6.7886802313989260682`3.831785352493867",
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"6.8226307433140753744`3.833951866885839",
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"8.9537477241737288836`3.9520048537795316"}
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|
},
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GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Center}}},
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GridBoxDividers->{
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"Columns" -> {False, True, {False}, False},
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"Rows" -> {False, True, {False}, False}},
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|
GridBoxSpacings->{"Columns" -> {
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Offset[0.27999999999999997`], {
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Offset[2.0999999999999996`]},
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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Offset[0.4]},
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Offset[0.2]}}],
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|
{OutputFormsDump`HeadedRows, OutputFormsDump`HeadedColumns}],
|
|
Function[BoxForm`e$,
|
|
TableForm[
|
|
BoxForm`e$, TableAlignments -> Center,
|
|
TableHeadings -> {{"2 pts", "3 pts", "4 pts", "5 pts", "6 pts"}, {
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"state 1", "state 2", "state 3"}}]]]], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398249652*^9},
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CellLabel->
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|
"During evaluation of \
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|
In[42]:=",ExpressionUUID->"3b46d056-69dc-4ee0-9723-d2df84e20030"],
|
|
|
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Cell[BoxData["\<\"Quadratic fits\"\>"], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398251829*^9},
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|
CellLabel->
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|
"During evaluation of \
|
|
In[42]:=",ExpressionUUID->"480e9379-7709-43de-9918-2d87695d198d"],
|
|
|
|
Cell[BoxData[
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TagBox[
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|
TagBox[GridBox[{
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{
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|
StyleBox["\[Null]",
|
|
ShowStringCharacters->False],
|
|
TagBox["\<\"state 1\"\>",
|
|
HoldForm],
|
|
TagBox["\<\"state 2\"\>",
|
|
HoldForm],
|
|
TagBox["\<\"state 3\"\>",
|
|
HoldForm]},
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{
|
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TagBox["\<\"3 pts\"\>",
|
|
HoldForm], "9.3672650280753266827`3.9716128078997914",
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|
"4.909088260197889575`3.691000840324017",
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|
"2.9922673737276710426`3.476000397262772"},
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|
{
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|
TagBox["\<\"4 pts\"\>",
|
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HoldForm], "6.8566243604464327532`3.8361103573326676",
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"6.9907972487311029752`3.8445267066442184",
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"6.8163056697722863575`3.8335490576563576"},
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{
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TagBox["\<\"5 pts\"\>",
|
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HoldForm], "6.7076409475432576812`3.826569807262298",
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"6.6437313427965181134`3.8224120622652054",
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"8.1101576351727970859`3.9090292955700185"},
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{
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TagBox["\<\"6 pts\"\>",
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HoldForm], "6.6722955414666822449`3.8242752746179183",
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"6.4332053922391336798`3.8084274172937485",
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|
"5.7408020355948279345`3.7589725710217508"},
|
|
{
|
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TagBox["\<\"7 pts\"\>",
|
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HoldForm], "6.8551064740114844298`3.836014204671344",
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|
"6.4313177230659688277`3.808299965338616",
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"10.5782495782329117873`4.024413809343081"}
|
|
},
|
|
GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Center}}},
|
|
GridBoxDividers->{
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|
"Columns" -> {False, True, {False}, False},
|
|
"Rows" -> {False, True, {False}, False}},
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|
GridBoxSpacings->{"Columns" -> {
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|
Offset[0.27999999999999997`], {
|
|
Offset[2.0999999999999996`]},
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|
Offset[0.27999999999999997`]}, "Rows" -> {
|
|
Offset[0.2], {
|
|
Offset[0.4]},
|
|
Offset[0.2]}}],
|
|
{OutputFormsDump`HeadedRows, OutputFormsDump`HeadedColumns}],
|
|
Function[BoxForm`e$,
|
|
TableForm[
|
|
BoxForm`e$, TableAlignments -> Center,
|
|
TableHeadings -> {{"3 pts", "4 pts", "5 pts", "6 pts", "7 pts"}, {
|
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"state 1", "state 2", "state 3"}}]]]], "Print",
|
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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|
3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398253813*^9},
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CellLabel->
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|
"During evaluation of \
|
|
In[42]:=",ExpressionUUID->"7bb806a4-3b2d-4d17-8331-3612c5c71ba6"],
|
|
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Cell[BoxData[
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GraphicsBox[{{{}, {{{}, {},
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{RGBColor[0.9, 0.36, 0.054], PointSize[0.012833333333333334`],
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AbsoluteThickness[1.6], CapForm["Butt"],
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LineBox[{{10.344577171617221`, 6.656739049473645}, {
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10.963168419535473`, 6.749052860204759}, {11.80249325833222,
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Cell[BoxData[
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|
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Pi\[NonBreakingSpace] (n \
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{"87", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", \
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|
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"\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
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{"88", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Delta (\\\\pi \\\\ra \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", \
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"\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
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"9.8000000000000007105`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
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|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+ \
|
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\[NonBreakingSpace] ()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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|
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
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"10.4700000000000006395`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
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|
\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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(n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"7.3099999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/6-31+G(d) + \
|
|
[CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
|
"\<\"\\\\\\\\\"\>"},
|
|
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|
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|
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"7.0599999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
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|
"93", "\<\"&\"\>", "0.002`", "\<\"&\"\>",
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|
"2.5899999999999998579`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 ()$\"\>", "\<\"&\
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|
\"\>", "\<\"V\"\>", "\<\"&\"\>", "88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"4.4000000000000003553`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
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\\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
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|
|
"1.2199999999999999734`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
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|
\"\>", "\<\"V\"\>", "\<\"&\"\>", "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"4.3099999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"97", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \\\
|
|
\\ra \\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>",
|
|
"0.007`", "\<\"&\"\>",
|
|
"3.5699999999999998401`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"98", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \
|
|
\\\\ra \\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"94", "\<\"&\"\>", "0.034`", "\<\"&\"\>",
|
|
"5.0899999999999998579`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
|
|
\\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"2.7700000000000000178`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"100", "\<\"&\"\>", "\<\"Cyanoacetylene\"\>", "\<\"&\"\>", \
|
|
"\<\"$^1\\\\Sigma^-\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
|
|
"\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.7999999999999998224`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
|
|
- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"101", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1\\\\Delta\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"6.0700000000000002842`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
|
|
- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+ \
|
|
(\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"4.4400000000000003908`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3\\\\Delta\
|
|
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|
|
"\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.2099999999999999645`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
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|
|
\[NonBreakingSpace][F] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "0.004`", "\<\"&\"\>",
|
|
"3.5400000000000000355`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
|
|
- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"105", "\<\"&\"\>", "\<\"Cyanoformaldehyde\"\>", "\<\"&\"\>", \
|
|
"\<\"$^1A''\[NonBreakingSpace] (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "89", "\<\"&\"\>", "0.001`", "\<\"&\"\>",
|
|
"3.8100000000000000533`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"106", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A'' (\\\\pi \\\\ra \
|
|
\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "91", "\<\"&\"\>",
|
|
"0.`", "\<\"&\"\>",
|
|
"6.4599999999999999645`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A''\
|
|
\[NonBreakingSpace] (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
|
|
\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"3.4399999999999999467`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"108", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A' \
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.0099999999999997868`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"109", "\<\"&\"\>", "\<\"Cyanogen\"\>", "\<\"&\"\>", "\<\"$\
|
|
\[NonBreakingSpace]^1\\\\Sigma_u^-\[NonBreakingSpace] (\\\\pi \\\\ra \
|
|
\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"6.3899999999999996803`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
|
|
- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"110", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$\[NonBreakingSpace]^1\
|
|
\\\\Delta_u\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"6.6600000000000001421`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
|
|
- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"111", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$\[NonBreakingSpace]^3\
|
|
\\\\Sigma_u^+\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"4.9100000000000001421`3.", "\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + \
|
|
[CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
|
"\<\"\\\\\\\\\"\>"},
|
|
{"112", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$\[NonBreakingSpace]^1\
|
|
\\\\Sigma_u^- \[NonBreakingSpace][F] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\
|
|
\>", "\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.0499999999999998224`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
|
|
- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"113", "\<\"&\"\>", "\<\"Cyclopentadiene\"\>", "\<\"&\"\>", "\<\"$^1B_2\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "0.084`", "\<\"&\"\>",
|
|
"5.5599999999999996092`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"114", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
|
"\<\"&\"\>", "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.7800000000000002487`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"115", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_1 \
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
|
"\<\"&\"\>", "94", "\<\"&\"\>", "0.037`", "\<\"&\"\>",
|
|
"6.4100000000000001421`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"116", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 \
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
|
"\<\"&\"\>", "93", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"6.4599999999999999645`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"117", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
|
"\<\"&\"\>", "94", "\<\"&\"\>", "0.046`", "\<\"&\"\>",
|
|
"6.5599999999999996092`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"118", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_1 (\\\\pi \\\\ra \
|
|
\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "78", "\<\"&\"\>",
|
|
"0.01`", "\<\"&\"\>",
|
|
"6.5199999999999995737`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"119", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_2\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"3.3100000000000000533`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"120", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_1\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
|
"\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.1100000000000003197`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"121", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
|
"\<\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"5.7300000000000004263`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"122", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
|
"\<\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"6.3600000000000003197`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"123", "\<\"&\"\>", "\<\"Cyclopentadienone\"\>", "\<\"&\"\>", \
|
|
"\<\"$^1A_2 (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"2.9399999999999999467`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
|
|
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{"196", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi_u \[NonBreakingSpace] \
|
|
()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "82", "\<\"&\"\>",
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"0.458`", "\<\"&\"\>",
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|
"13.0299999999999993605`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
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|
\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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|
{"197", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ ()$\"\>", \
|
|
"\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>",
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|
"0.296`", "\<\"&\"\>",
|
|
"13.0899999999999998579`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
|
|
\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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|
{"198", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi_u\[NonBreakingSpace] \
|
|
()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "87", "\<\"&\"\>",
|
|
"0.`", "\<\"&\"\>",
|
|
"13.4600000000000008527`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
|
|
\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"199", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma_u^+\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
|
|
"\<\"&\"\>", "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"7.7000000000000001776`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"200", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Pi_g\[NonBreakingSpace] \
|
|
(n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"8.0099999999999997868`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"201", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", \
|
|
"\<\"$^3\\\\Delta_u\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
|
|
"\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"8.8699999999999992184`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"202", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma_u^-\
|
|
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
|
|
"\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"9.6600000000000001421`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"203", "\<\"&\"\>", "\<\"Ethylene \"\>", "\<\"&\"\>", "\<\"$^1B_{3u} \
|
|
\[NonBreakingSpace] (p3s\[NonBreakingSpace])$\"\>", "\<\"&\"\>", \
|
|
"\<\"R\"\>", "\<\"&\"\>", "95", "\<\"&\"\>", "0.078`", "\<\"&\"\>",
|
|
"7.3899999999999996803`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"204", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_{1u} \[NonBreakingSpace] (\
|
|
\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"95", "\<\"&\"\>", "0.346`", "\<\"&\"\>",
|
|
"7.9299999999999997158`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"205", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_{1g} \[NonBreakingSpace] (\
|
|
\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"95", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"8.0800000000000000711`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"206", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_{1u} \[NonBreakingSpace] (\
|
|
\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"4.5400000000000000355`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"207", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_{3u} \[NonBreakingSpace] \
|
|
(p3s\[NonBreakingSpace])$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"7.2300000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"208", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_{1g} \[NonBreakingSpace] (\
|
|
\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"7.9800000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
|
|
CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"209", "\<\"&\"\>", "\<\"Formaldehyde \"\>", "\<\"&\"\>", "\<\"$^1A_2\
|
|
\[NonBreakingSpace] (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
|
|
\"&\"\>", "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"3.9799999999999999822`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"210", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_2\[NonBreakingSpace] (n \\\
|
|
\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "91", "\<\"&\"\>",
|
|
"0.021`", "\<\"&\"\>",
|
|
"7.2300000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"211", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_2\[NonBreakingSpace] (n \\\
|
|
\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>",
|
|
"0.037`", "\<\"&\"\>",
|
|
"8.1300000000000007816`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"212", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A_1\[NonBreakingSpace] (n \\\
|
|
\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "91", "\<\"&\"\>",
|
|
"0.052`", "\<\"&\"\>",
|
|
"8.2300000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"213", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A_2\[NonBreakingSpace] (n \\\
|
|
\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"8.6699999999999999289`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"214", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace] ()$\"\
|
|
\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "90", "\<\"&\"\>",
|
|
"0.001`", "\<\"&\"\>",
|
|
"9.2200000000000006395`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"215", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A_1\[NonBreakingSpace] \
|
|
(\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"90", "\<\"&\"\>", "0.135`", "\<\"&\"\>",
|
|
"9.4299999999999997158`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"216", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_2\[NonBreakingSpace] (n \\\
|
|
\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"3.5800000000000000711`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"217", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_1\[NonBreakingSpace] \
|
|
(\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
|
"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"6.0599999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"218", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_2\[NonBreakingSpace] (n \\\
|
|
\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"7.0599999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"219", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_2\[NonBreakingSpace] (n \\\
|
|
\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"7.9400000000000003908`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"220", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_1\[NonBreakingSpace] (n \\\
|
|
\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"8.0999999999999996447`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"221", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] ()$\"\
|
|
\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>",
|
|
"8.4199999999999999289`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
|
|
"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
|
{"222", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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]
|
|
*)
|
|
|