10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-28 08:02:20 +02:00
quantum_package/src/MonoInts/tests/mo_kin.ref

44718 lines
1.2 MiB

data = {
'AlCl.ezfio' : {
'1, 1' : 0.13713307E+03,
'2, 1' : 0.86012256E-04,
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},
'Al.ezfio' : {
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},
'Al+.ezfio' : {
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'18, 18' : 0.66150000E+00,
},
'AlH2.ezfio' : {
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'32, 7' : -0.69465087E+00,
'32, 8' : -0.88189006E-01,
'32, 10' : 0.38716083E+00,
'32, 14' : 0.26751366E+00,
'32, 15' : 0.70140088E+00,
'32, 18' : -0.22855154E+00,
'32, 20' : 0.59693179E-02,
'32, 23' : 0.96024928E-01,
'32, 26' : -0.24493023E+00,
'32, 27' : -0.21015942E+00,
'32, 29' : -0.10356009E+00,
'32, 32' : 0.51452335E+01,
},
'O-.ezfio' : {
'1, 1' : 0.29186219E+02,
'2, 1' : -0.78197534E+01,
'2, 2' : 0.29276718E+01,
'3, 3' : 0.21254899E+01,
'4, 4' : 0.21254899E+01,
'5, 5' : 0.22399985E+01,
'6, 3' : -0.75193543E+00,
'6, 4' : 0.20000209E+01,
'6, 6' : 0.38225908E+01,
'7, 3' : 0.20000209E+01,
'7, 4' : 0.75193543E+00,
'7, 7' : 0.38225908E+01,
'8, 5' : -0.21786948E+01,
'8, 8' : 0.37080822E+01,
'9, 1' : -0.70416267E+01,
'9, 2' : 0.28063276E+01,
'9, 9' : 0.41600692E+01,
'10, 10' : 0.41475000E+01,
'11, 11' : 0.41475000E+01,
'12, 12' : 0.41475000E+01,
'13, 13' : 0.41475000E+01,
'14, 1' : 0.71285083E-01,
'14, 2' : -0.23145346E-01,
'14, 9' : -0.18850863E-02,
'14, 14' : 0.41475289E+01,
},
'O.ezfio' : {
'1, 1' : 0.29151426E+02,
'2, 1' : -0.81269062E+01,
'2, 2' : 0.31692332E+01,
'3, 3' : 0.24579541E+01,
'4, 4' : 0.26171882E+01,
'5, 5' : 0.26171881E+01,
'6, 3' : 0.22403534E+01,
'6, 6' : 0.34901266E+01,
'7, 4' : 0.22711638E+01,
'7, 5' : 0.18568925E-06,
'7, 7' : 0.33308925E+01,
'8, 4' : 0.18568924E-06,
'8, 5' : -0.22711638E+01,
'8, 8' : 0.33308926E+01,
'9, 1' : 0.67454115E+01,
'9, 2' : -0.28587216E+01,
'9, 9' : 0.39533209E+01,
'10, 1' : 0.10261047E+00,
'10, 2' : -0.37748352E-01,
'10, 9' : -0.87194663E-03,
'10, 10' : 0.41475088E+01,
'11, 11' : 0.41475000E+01,
'12, 12' : 0.41475000E+01,
'13, 1' : 0.29366618E-06,
'13, 2' : 0.20390355E-08,
'13, 9' : 0.75211176E-07,
'13, 10' : 0.10014671E-08,
'13, 13' : 0.41475000E+01,
'14, 14' : 0.41475000E+01,
},
'O+.ezfio' : {
'1, 1' : 0.29110318E+02,
'2, 1' : -0.84803350E+01,
'2, 2' : 0.34652821E+01,
'3, 3' : 0.30457331E+01,
'4, 4' : 0.30457331E+01,
'5, 5' : 0.30457331E+01,
'6, 3' : 0.12510250E+01,
'6, 4' : -0.14368765E+01,
'6, 5' : 0.12848000E+01,
'6, 6' : 0.29023476E+01,
'7, 3' : 0.16141719E+01,
'7, 4' : -0.56145170E-01,
'7, 5' : -0.16345292E+01,
'7, 7' : 0.29023476E+01,
'8, 3' : 0.10534582E+01,
'8, 4' : 0.17923790E+01,
'8, 5' : 0.97877067E+00,
'8, 8' : 0.29023476E+01,
'9, 1' : 0.63723564E+01,
'9, 2' : -0.28981432E+01,
'9, 9' : 0.36983890E+01,
'10, 10' : 0.41475000E+01,
'11, 11' : 0.41475000E+01,
'12, 12' : 0.41475000E+01,
'13, 13' : 0.41475000E+01,
'14, 14' : 0.41475000E+01,
},
'OH2.ezfio' : {
'1, 1' : 0.29201526E+02,
'2, 1' : -0.72441339E+01,
'2, 2' : 0.26111614E+01,
'3, 3' : 0.17291026E+01,
'4, 1' : 0.24134347E+01,
'4, 2' : -0.49549802E+00,
'4, 4' : 0.21513167E+01,
'5, 5' : 0.22802869E+01,
'6, 1' : -0.25344996E+01,
'6, 2' : 0.10559129E+01,
'6, 4' : 0.23223924E+00,
'6, 6' : 0.78640628E+00,
'7, 3' : -0.80207601E+00,
'7, 7' : 0.77309812E+00,
'8, 3' : 0.26254573E+00,
'8, 7' : -0.49758954E+00,
'8, 8' : 0.19009442E+01,
'9, 1' : -0.21453276E+01,
'9, 2' : 0.70947020E+00,
'9, 4' : 0.37999168E+00,
'9, 6' : 0.70853359E+00,
'9, 9' : 0.22436812E+01,
'10, 1' : -0.16711163E+01,
'10, 2' : 0.27417254E+00,
'10, 4' : -0.17854111E+01,
'10, 6' : -0.31443287E+00,
'10, 9' : -0.44382288E+00,
'10, 10' : 0.29962650E+01,
'11, 5' : 0.21870203E+01,
'11, 11' : 0.36739233E+01,
'12, 3' : 0.14264894E+01,
'12, 7' : -0.79312380E+00,
'12, 8' : 0.65351708E+00,
'12, 12' : 0.28685607E+01,
'13, 1' : -0.25705590E+01,
'13, 2' : 0.86302846E+00,
'13, 4' : -0.64057982E+00,
'13, 6' : 0.27306839E+00,
'13, 9' : 0.24060373E+00,
'13, 10' : 0.29815654E+00,
'13, 13' : 0.22155116E+01,
'14, 14' : 0.19579301E+01,
'15, 5' : 0.32250957E-01,
'15, 11' : -0.13159344E+00,
'15, 15' : 0.21063809E+01,
'16, 1' : 0.47982347E+01,
'16, 2' : -0.18972419E+01,
'16, 4' : 0.68752874E+00,
'16, 6' : -0.55248666E+00,
'16, 9' : -0.23654196E+00,
'16, 10' : -0.50508866E+00,
'16, 13' : -0.55308901E+00,
'16, 16' : 0.35415864E+01,
'17, 3' : 0.65444525E-01,
'17, 7' : 0.18602656E-01,
'17, 8' : -0.66843262E-01,
'17, 12' : -0.89159693E-01,
'17, 17' : 0.23185033E+01,
'18, 3' : 0.85701855E+00,
'18, 7' : -0.58041942E+00,
'18, 8' : 0.83790433E+00,
'18, 12' : 0.11399515E+01,
'18, 17' : -0.68917937E-01,
'18, 18' : 0.41956825E+01,
'19, 1' : 0.34133298E+01,
'19, 2' : -0.11583443E+01,
'19, 4' : -0.44566744E+00,
'19, 6' : -0.72805008E+00,
'19, 9' : -0.11386061E+01,
'19, 10' : 0.63737150E+00,
'19, 13' : -0.32586283E+00,
'19, 16' : 0.53084680E+00,
'19, 19' : 0.44245508E+01,
'20, 5' : 0.27378521E-01,
'20, 11' : 0.11347392E-01,
'20, 15' : 0.26554154E+00,
'20, 20' : 0.44090094E+01,
'21, 14' : 0.26765025E+00,
'21, 21' : 0.44787372E+01,
'22, 1' : -0.12359801E+00,
'22, 2' : 0.82199063E-01,
'22, 4' : -0.54692423E-01,
'22, 6' : -0.90936067E-02,
'22, 9' : -0.12548975E+00,
'22, 10' : -0.23765079E-01,
'22, 13' : 0.28265023E+00,
'22, 16' : 0.52028059E-01,
'22, 19' : 0.21718957E-01,
'22, 22' : 0.46734374E+01,
'23, 1' : 0.97279712E+00,
'23, 2' : -0.23820188E+00,
'23, 4' : -0.33534340E+00,
'23, 6' : -0.31038177E+00,
'23, 9' : -0.56853606E+00,
'23, 10' : 0.54045449E+00,
'23, 13' : -0.13238879E+00,
'23, 16' : 0.20560155E+00,
'23, 19' : 0.39037947E+00,
'23, 22' : 0.37297522E-02,
'23, 23' : 0.53896388E+01,
'24, 3' : -0.47300045E+00,
'24, 7' : 0.32777268E+00,
'24, 8' : -0.36189839E+00,
'24, 12' : -0.80300163E+00,
'24, 17' : 0.20290479E-01,
'24, 18' : -0.33191312E+00,
'24, 24' : 0.57533757E+01,
},
'OH2+.ezfio' : {
'1, 1' : 0.29176969E+02,
'2, 1' : -0.76460965E+01,
'2, 2' : 0.28697618E+01,
'3, 3' : 0.19672227E+01,
'4, 1' : -0.18962813E+01,
'4, 2' : 0.42459027E+00,
'4, 4' : 0.23820488E+01,
'5, 5' : 0.26921775E+01,
'6, 1' : 0.26820694E+01,
'6, 2' : -0.11314867E+01,
'6, 4' : 0.34181220E+00,
'6, 6' : 0.88445566E+00,
'7, 3' : 0.89955387E+00,
'7, 7' : 0.90920373E+00,
'8, 3' : -0.31244470E+00,
'8, 7' : -0.69210069E+00,
'8, 8' : 0.18031082E+01,
'9, 1' : 0.17052051E+01,
'9, 2' : -0.54963203E+00,
'9, 4' : 0.44084561E+00,
'9, 6' : 0.77388463E+00,
'9, 9' : 0.19753053E+01,
'10, 1' : -0.13566880E+01,
'10, 2' : 0.28870674E+00,
'10, 4' : 0.18691318E+01,
'10, 6' : 0.35599786E+00,
'10, 9' : 0.40073234E+00,
'10, 10' : 0.28817769E+01,
'11, 3' : 0.14845680E+01,
'11, 7' : 0.84773008E+00,
'11, 8' : -0.54141821E+00,
'11, 11' : 0.26891949E+01,
'12, 5' : -0.22698517E+01,
'12, 12' : 0.32610085E+01,
'13, 13' : 0.19138720E+01,
'14, 1' : 0.29246414E+01,
'14, 2' : -0.10972129E+01,
'14, 4' : -0.75824811E+00,
'14, 6' : 0.33389924E+00,
'14, 9' : 0.15157778E+00,
'14, 10' : -0.36567384E+00,
'14, 14' : 0.23806388E+01,
'15, 5' : 0.21506668E+00,
'15, 12' : -0.28801398E-01,
'15, 15' : 0.21048053E+01,
'16, 3' : 0.29136135E+00,
'16, 7' : 0.88571961E-01,
'16, 8' : -0.23569443E-01,
'16, 11' : 0.10268319E+00,
'16, 16' : 0.22561364E+01,
'17, 1' : -0.47626613E+01,
'17, 2' : 0.20088197E+01,
'17, 4' : 0.34715917E+00,
'17, 6' : -0.67058341E+00,
'17, 9' : -0.27128947E+00,
'17, 10' : 0.25720792E+00,
'17, 14' : -0.61904392E+00,
'17, 17' : 0.34909546E+01,
'18, 3' : 0.93226910E+00,
'18, 7' : 0.65209561E+00,
'18, 8' : -0.77952850E+00,
'18, 11' : 0.10339692E+01,
'18, 16' : 0.13747380E+00,
'18, 18' : 0.39261404E+01,
'19, 1' : -0.29691986E+01,
'19, 2' : 0.10016749E+01,
'19, 4' : -0.55327792E+00,
'19, 6' : -0.69803546E+00,
'19, 9' : -0.92449441E+00,
'19, 10' : -0.63438152E+00,
'19, 14' : -0.23913290E+00,
'19, 17' : 0.62470362E+00,
'19, 19' : 0.39684624E+01,
'20, 5' : 0.14343586E-02,
'20, 12' : -0.42034999E-01,
'20, 15' : -0.22369809E+00,
'20, 20' : 0.43474800E+01,
'21, 13' : -0.24285584E+00,
'21, 21' : 0.44606702E+01,
'22, 1' : -0.16392149E+00,
'22, 2' : 0.10295198E+00,
'22, 4' : 0.25224204E-01,
'22, 6' : 0.10911264E-01,
'22, 9' : 0.12715927E+00,
'22, 10' : -0.78835593E-01,
'22, 14' : -0.28038227E+00,
'22, 17' : -0.86080597E-01,
'22, 19' : 0.12897913E-01,
'22, 22' : 0.45502373E+01,
'23, 1' : 0.67254109E+00,
'23, 2' : -0.13951783E+00,
'23, 4' : 0.32579534E+00,
'23, 6' : 0.28385257E+00,
'23, 9' : 0.43566405E+00,
'23, 10' : 0.45972918E+00,
'23, 14' : 0.14590623E+00,
'23, 17' : -0.20558138E+00,
'23, 19' : -0.18478996E+00,
'23, 22' : -0.47587271E-01,
'23, 23' : 0.52596821E+01,
'24, 3' : 0.44554751E+00,
'24, 7' : 0.32510892E+00,
'24, 8' : -0.29671018E+00,
'24, 11' : 0.71985018E+00,
'24, 16' : 0.57010197E-01,
'24, 18' : 0.16933725E+00,
'24, 24' : 0.55516100E+01,
},
'OH3+.ezfio' : {
'1, 1' : 0.29197043E+02,
'2, 1' : -0.73672980E+01,
'2, 2' : 0.26720768E+01,
'3, 3' : 0.18994540E+01,
'4, 1' : 0.33816282E-03,
'4, 2' : -0.32219051E-04,
'4, 4' : 0.18993945E+01,
'5, 1' : -0.14605090E+01,
'5, 2' : 0.28226688E+00,
'5, 4' : -0.36095464E-04,
'5, 5' : 0.23970327E+01,
'6, 1' : 0.32144483E+01,
'6, 2' : -0.12462483E+01,
'6, 4' : 0.15467150E-03,
'6, 5' : 0.13287162E+00,
'6, 6' : 0.90552342E+00,
'7, 1' : 0.30822683E-03,
'7, 2' : -0.16459486E-03,
'7, 4' : -0.86587064E+00,
'7, 5' : -0.29587680E-04,
'7, 6' : -0.38706037E-04,
'7, 7' : 0.85677616E+00,
'8, 3' : 0.86585181E+00,
'8, 8' : 0.85673414E+00,
'9, 3' : 0.21481234E+00,
'9, 8' : 0.58149019E+00,
'9, 9' : 0.17362588E+01,
'10, 1' : -0.13596360E-02,
'10, 2' : 0.38882425E-03,
'10, 4' : -0.21491341E+00,
'10, 5' : -0.12439710E-03,
'10, 6' : -0.55717730E-03,
'10, 7' : 0.58157374E+00,
'10, 10' : 0.17363109E+01,
'11, 1' : -0.26186391E+01,
'11, 2' : 0.79762613E+00,
'11, 4' : 0.15224860E-03,
'11, 5' : -0.24504066E+00,
'11, 6' : -0.81718908E+00,
'11, 7' : -0.41759743E-03,
'11, 10' : 0.72651268E-04,
'11, 11' : 0.20252934E+01,
'12, 1' : 0.11128171E+01,
'12, 2' : -0.16594294E+00,
'12, 4' : 0.17367058E-03,
'12, 5' : -0.21004782E+01,
'12, 6' : -0.18136551E+00,
'12, 7' : -0.51648066E-04,
'12, 10' : 0.91105158E-04,
'12, 11' : 0.21826203E+00,
'12, 12' : 0.33193189E+01,
'13, 1' : -0.21235488E-04,
'13, 2' : 0.53993943E-04,
'13, 4' : 0.14479849E+01,
'13, 5' : 0.19525544E-03,
'13, 6' : 0.14166874E-03,
'13, 7' : -0.86735211E+00,
'13, 10' : -0.48817339E+00,
'13, 11' : 0.30161259E-03,
'13, 12' : -0.73193788E-04,
'13, 13' : 0.27926162E+01,
'14, 3' : 0.14480376E+01,
'14, 8' : 0.86736197E+00,
'14, 9' : 0.48814589E+00,
'14, 14' : 0.27926785E+01,
'15, 1' : 0.66533504E-04,
'15, 2' : -0.21326770E-04,
'15, 4' : -0.25682634E+00,
'15, 5' : -0.22443828E-03,
'15, 6' : -0.40993450E-04,
'15, 7' : 0.94248960E-01,
'15, 10' : 0.30844377E-01,
'15, 11' : 0.21851699E-04,
'15, 12' : 0.19180228E-03,
'15, 13' : -0.10900640E+00,
'15, 15' : 0.18923940E+01,
'16, 3' : -0.25688786E+00,
'16, 8' : -0.94287316E-01,
'16, 9' : -0.30863967E-01,
'16, 14' : -0.10907132E+00,
'16, 16' : 0.18924705E+01,
'17, 1' : -0.35079187E+01,
'17, 2' : 0.13949493E+01,
'17, 4' : -0.11625257E-03,
'17, 5' : 0.57072550E+00,
'17, 6' : -0.56306749E+00,
'17, 7' : -0.35534059E-04,
'17, 10' : 0.17153964E-03,
'17, 11' : 0.30369073E+00,
'17, 12' : -0.31099955E+00,
'17, 13' : -0.31222770E-04,
'17, 15' : -0.20151401E-04,
'17, 17' : 0.27250212E+01,
'18, 3' : 0.19185228E-03,
'18, 8' : 0.88469435E-04,
'18, 9' : 0.39061483E-04,
'18, 14' : 0.14545576E-03,
'18, 16' : -0.14954818E-04,
'18, 18' : 0.21316162E+01,
'19, 1' : 0.87484312E-03,
'19, 2' : -0.27601093E-03,
'19, 4' : 0.44388760E+00,
'19, 5' : 0.61766758E-05,
'19, 6' : 0.17239576E-03,
'19, 7' : -0.14957969E+00,
'19, 10' : -0.49707154E-01,
'19, 11' : -0.12481667E-03,
'19, 12' : 0.15423472E-04,
'19, 13' : 0.22952645E+00,
'19, 15' : -0.62407704E-01,
'19, 17' : -0.13318916E-03,
'19, 19' : 0.25225645E+01,
'20, 3' : -0.44371479E+00,
'20, 8' : -0.14947353E+00,
'20, 9' : -0.49606253E-01,
'20, 14' : -0.22935761E+00,
'20, 16' : 0.62388157E-01,
'20, 18' : -0.33830609E-04,
'20, 20' : 0.25224993E+01,
'21, 1' : -0.45081519E+01,
'21, 2' : 0.17508277E+01,
'21, 4' : -0.25392114E-03,
'21, 5' : 0.81859446E-01,
'21, 6' : -0.75549825E+00,
'21, 7' : 0.75854945E-04,
'21, 10' : 0.47105552E-03,
'21, 11' : 0.55869919E+00,
'21, 12' : -0.44232173E-01,
'21, 13' : -0.27492419E-03,
'21, 15' : 0.15220983E-04,
'21, 17' : 0.79247793E+00,
'21, 19' : -0.26403742E-03,
'21, 21' : 0.36523424E+01,
'22, 1' : -0.40826527E-03,
'22, 2' : 0.28125761E-03,
'22, 4' : 0.86911643E+00,
'22, 5' : 0.14030301E-03,
'22, 6' : 0.54862116E-04,
'22, 7' : -0.63529905E+00,
'22, 10' : -0.73894138E+00,
'22, 11' : 0.39265308E-03,
'22, 12' : -0.82087505E-04,
'22, 13' : 0.11101022E+01,
'22, 15' : -0.98718273E-01,
'22, 17' : 0.96822781E-04,
'22, 19' : 0.26872132E+00,
'22, 21' : -0.18846960E-03,
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},
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},
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},
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},
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},
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}