cuest-cudarc 0.1.0

# Auto-generated by gen_reference.py; do not edit manually.
# pyscf 2.14.0

[[cases]]
name = 'h2_sto3g'
basis = 'sto-3g'
pure = true
threshold_pq = 1e-14
symbols = ['H', 'H']
xyz_angstrom = [0.0, 0.0, 0.0, 0.0, 0.0, 0.7408]
nao = 2
s = [1.0000000000000002, 0.659349673791223, 0.659349673791223, 1.0000000000000002]
t = [0.7600318835666091, 0.23648331203825754, 0.23648331203825754, 0.7600318835666091]
v = [-1.8804720912377597, -1.1949197341747724, -1.1949197341747724, -1.8804720912377597]

[[cases.shells]]
atom = 0
l = 0
exponents = [3.42525091, 0.62391373, 0.1688554]
coefficients = [0.15432897, 0.53532814, 0.44463454]

[[cases.shells]]
atom = 1
l = 0
exponents = [3.42525091, 0.62391373, 0.1688554]
coefficients = [0.15432897, 0.53532814, 0.44463454]


[[cases]]
name = 'h2o_def2svp'
basis = 'def2-svp'
pure = true
threshold_pq = 1e-14
symbols = ['O', 'H', 'H']
xyz_angstrom = [0.0, 0.0, 0.0, 0.0, 0.757, 0.587, 0.0, -0.757, 0.587]
nao = 24
s = [0.9999999999999999, -0.3440165538027238, -0.15787004200514215, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, -0.04785460032374625, -0.06252157963143691, 0.05592589768706661, -0.0, 0.07212249497292916, -0.04785460032374625, -0.06252157963143691, 0.05592589768706661, -0.0, -0.07212249497292916, -0.34401655380272383, 1.0000000000000002, 0.7889407941247987, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.32932204024788275, 0.3914645717081812, -0.26698853137672085, 0.0, -0.3443105932745787, 0.32932204024788275, 0.3914645717081812, -0.26698853137672085, 0.0, 0.3443105932745787, -0.15787004200514215, 0.7889407941247987, 1.0000000000000002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5110637904358927, 0.6903548488171068, -0.20181515579382875, 0.0, -0.26026247518897516, 0.5110637904358927, 0.6903548488171068, -0.20181515579382875, 0.0, 0.26026247518897516, -0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.5021408928230414, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.17241265438539666, 0.06490574730780832, -0.031405907842202666, 0.0, -0.27673470121781524, 0.17241265438539666, 0.06490574730780832, -0.031405907842202666, 0.0, 0.27673470121781524, -0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.5021408928230414, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0, 0.18318229508363296, -0.0, 0.0, 0.0, -0.0, 0.18318229508363296, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.5021408928230414, 0.0, 0.0, 0.0, 0.0, 0.0, 0.22234476894334798, 0.0837029824736131, -0.2767347012178153, 0.0, -0.1736970385141288, -0.22234476894334798, -0.0837029824736131, 0.2767347012178153, -0.0, -0.1736970385141288, -0.0, 0.0, 0.0, 0.5021408928230416, 0.0, 0.0, 1.0000000000000004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.3813597388305946, 0.23947248179861277, 0.17996645288647595, 0.0, -0.2373098256614264, 0.3813597388305946, 0.23947248179861277, 0.17996645288647595, 0.0, 0.2373098256614264, -0.0, 0.0, 0.0, 0.0, 0.5021408928230416, 0.0, 0.0, 1.0000000000000004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0, 0.36398345112063346, -0.0, 0.0, 0.0, -0.0, 0.36398345112063346, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.5021408928230416, 0.0, 0.0, 1.0000000000000004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.4918046376401365, 0.30882567073517864, -0.23730982566142628, 0.0, 0.05794675942438177, -0.4918046376401365, -0.30882567073517864, 0.23730982566142628, -0.0, 0.05794675942438177, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0000000000000002, 0.0, 0.0, 0.0, 0.0, 0.014386283671178335, 0.001497526275398453, 0.19925572151782525, 0.0, -0.17106756795767766, 0.014386283671178335, 0.001497526275398453, 0.19925572151782525, 0.0, 0.17106756795767766, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0000000000000007, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0, 0.19162632472360178, -0.0, 0.0, 0.0, -0.0, 0.19162632472360178, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0000000000000007, 0.0, 0.0, 0.19075773326005385, 0.019856741624293326, -0.04479327158791809, 0.0, -0.18483112538383964, -0.19075773326005385, -0.019856741624293326, 0.04479327158791809, -0.0, -0.18483112538383964, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0000000000000009, 0.0, -0.12300136633548617, -0.012803708185340767, 0.18822872505372065, 0.0, -0.0043815723170357035, -0.12300136633548617, -0.012803708185340767, 0.18822872505372065, 0.0, 0.0043815723170357035, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0000000000000007, 0.0, 0.0, -0.0, 0.24712287532498559, -0.0, -0.0, -0.0, 0.0, -0.24712287532498559, -0.0, -0.04785460032374625, 0.32932204024788264, 0.5110637904358927, 0.17241265438539669, 0.0, 0.2223447689433481, 0.3813597388305946, 0.0, 0.49180463764013654, 0.014386283671178335, 0.0, 0.190757733260054, -0.12300136633548625, 0.0, 1.0, 0.684799824745373, 0.0, 0.0, 0.0, 0.12116903885173683, 0.307635776800743, 0.0, 0.0, 0.14171411608090517, -0.06252157963143692, 0.39146457170818133, 0.690354848817107, 0.06490574730780842, 0.0, 0.08370298247361324, 0.23947248179861272, 0.0, 0.3088256707351786, 0.001497526275398453, 0.0, 0.019856741624293354, -0.012803708185340767, 0.0, 0.6847998247453733, 1.0, 0.0, 0.0, 0.0, 0.307635776800743, 0.6070681526935895, 0.0, 0.0, 0.1587920912149586, 0.05592589768706662, -0.2669885313767209, -0.20181515579382883, -0.0314059078422026, -0.0, -0.2767347012178153, 0.17996645288647595, -0.0, -0.23730982566142633, 0.19925572151782533, -0.0, -0.04479327158791809, 0.18822872505372065, -0.0, 0.0, 0.0, 1.0000000000000002, 0.0, 0.0, 0.0, 0.0, 0.03784591602610543, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.18318229508363296, 0.0, 0.0, 0.36398345112063346, 0.0, 0.0, 0.1916263247236018, 0.0, 0.0, 0.2471228753249856, 0.0, 0.0, 0.0, 1.0000000000000002, 0.0, 0.0, 0.0, 0.0, 0.03784591602610543, 0.0, 0.07212249497292919, -0.34431059327457875, -0.26026247518897516, -0.27673470121781524, -0.0, -0.17369703851412885, -0.23730982566142633, -0.0, 0.05794675942438186, -0.1710675679576777, -0.0, -0.18483112538383967, -0.0043815723170357035, -0.0, 0.0, 0.0, 0.0, 0.0, 1.0000000000000002, -0.14171411608090512, -0.15879209121495874, -0.0, -0.0, -0.20998671804645133, -0.04785460032374625, 0.32932204024788264, 0.5110637904358927, 0.17241265438539669, 0.0, -0.2223447689433481, 0.3813597388305946, 0.0, -0.49180463764013654, 0.014386283671178335, 0.0, -0.190757733260054, -0.12300136633548625, -0.0, 0.12116903885173683, 0.307635776800743, 0.0, 0.0, -0.14171411608090517, 1.0, 0.684799824745373, 0.0, 0.0, 0.0, -0.06252157963143692, 0.39146457170818133, 0.690354848817107, 0.06490574730780842, 0.0, -0.08370298247361324, 0.23947248179861272, 0.0, -0.3088256707351786, 0.001497526275398453, 0.0, -0.019856741624293354, -0.012803708185340767, -0.0, 0.307635776800743, 0.6070681526935895, 0.0, 0.0, -0.1587920912149586, 0.6847998247453733, 1.0, 0.0, 0.0, 0.0, 0.05592589768706662, -0.2669885313767209, -0.20181515579382883, -0.0314059078422026, -0.0, 0.2767347012178153, 0.17996645288647595, -0.0, 0.23730982566142633, 0.19925572151782533, -0.0, 0.04479327158791809, 0.18822872505372065, 0.0, 0.0, 0.0, 0.03784591602610543, 0.0, -0.0, 0.0, 0.0, 1.0000000000000002, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.18318229508363296, -0.0, 0.0, 0.36398345112063346, -0.0, 0.0, 0.1916263247236018, -0.0, 0.0, -0.2471228753249856, 0.0, 0.0, 0.0, 0.03784591602610543, -0.0, 0.0, 0.0, 0.0, 1.0000000000000002, 0.0, -0.07212249497292919, 0.34431059327457875, 0.26026247518897516, 0.27673470121781524, 0.0, -0.17369703851412885, 0.23730982566142633, 0.0, 0.05794675942438186, 0.1710675679576777, 0.0, -0.18483112538383967, 0.0043815723170357035, -0.0, 0.14171411608090512, 0.15879209121495874, 0.0, 0.0, -0.20998671804645133, 0.0, 0.0, 0.0, 0.0, 1.0000000000000002]
t = [29.356654381441977, -0.7681118715965942, -0.11754936196761044, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, 0.0036718301591963315, -0.016632898965150182, 0.00738876411898181, 0.0, 0.009528610627034485, 0.0036718301591963315, -0.016632898965150182, 0.00738876411898181, 0.0, -0.009528610627034485, -0.7681118715965938, 1.2146396350200004, 0.4594187165589615, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -3.3306690738754696e-16, 0.0, 0.0, 0.0, 0.0, 0.08064849338325046, 0.09565145880517822, -0.25384540011340223, 0.0, -0.3273611037237572, 0.08064849338325046, 0.09565145880517822, -0.25384540011340223, 0.0, 0.3273611037237572, -0.11754936196761027, 0.4594187165589617, 0.3829615835100001, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.6653345369377348e-16, 0.0, 0.0, 0.0, 0.0, 0.16226927917565812, 0.14010699152154277, -0.14575413426696027, 0.0, -0.1879657234073066, 0.16226927917565812, 0.14010699152154277, -0.14575413426696027, 0.0, 0.1879657234073066, 0.0, 0.0, 0.0, 4.3323265923911745, 0.0, 0.0, 0.561180717811139, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.13466854206725606, 0.030574933156877745, -0.23083719344348758, 0.0, -0.5025356240535258, 0.13466854206725606, 0.030574933156877745, -0.23083719344348758, 0.0, 0.5025356240535258, -0.0, 0.0, 0.0, 0.0, 4.332326592391174, 0.0, 0.0, 0.5611807178111391, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.15884366695204688, 0.0, 0.0, 0.0, 0.0, 0.15884366695204688, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 4.332326592391174, 0.0, 0.0, 0.5611807178111391, 0.0, 0.0, 0.0, 0.0, 0.0, 0.1736696530577731, 0.03942968381559875, -0.5025356240535257, 0.0, -0.4892303831476449, -0.1736696530577731, -0.03942968381559875, 0.5025356240535257, 0.0, -0.4892303831476449, 0.0, 0.0, 0.0, 0.5611807178111393, 0.0, 0.0, 0.6910386102750004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.2624417587910026, 0.09008065846550134, 0.05947277464626793, 0.0, -0.2756233749152579, 0.2624417587910026, 0.09008065846550134, 0.05947277464626793, 0.0, 0.2756233749152579, -0.0, 0.0, 0.0, 0.0, 0.5611807178111393, 0.0, 0.0, 0.6910386102750002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0, 0.27319922256602525, -0.0, 0.0, 0.0, -0.0, 0.27319922256602525, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.5611807178111393, 0.0, 0.0, 0.6910386102750002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.3384470381682947, 0.11616875376215421, -0.27562337491525785, 0.0, -0.08224693554445205, -0.3384470381682947, -0.11616875376215421, 0.27562337491525785, -0.0, -0.08224693554445205, 0.0, -2.220446049250313e-16, -5.551115123125783e-17, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.2, 0.0, 0.0, 0.0, 0.0, 0.02240545070186388, 0.0010401607936464247, 0.34749173631334684, 0.0, -0.343733331805462, 0.02240545070186388, 0.0010401607936464247, 0.34749173631334684, 0.0, 0.343733331805462, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.200000000000004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.35451191127576737, -0.0, 0.0, 0.0, 0.0, 0.35451191127576737, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.200000000000004, 0.0, 0.0, 0.2970894420162212, 0.013792214845553773, -0.36310780394744163, 0.0, -0.7033398307525297, -0.2970894420162212, -0.013792214845553773, 0.36310780394744163, -0.0, -0.7033398307525297, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.200000000000001, 0.0, -0.19156448688780192, -0.008893276523069968, 0.5289258710141488, 0.0, 0.224925668691575, -0.19156448688780192, -0.008893276523069968, 0.5289258710141488, 0.0, -0.224925668691575, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.200000000000002, 0.0, 0.0, -0.0, 0.4571814596861261, 0.0, 0.0, -0.0, 0.0, -0.4571814596861261, 0.0, 0.0036718301591963836, 0.0806484933832504, 0.16226927917565806, 0.1346685420672561, 0.0, 0.17366965305777324, 0.2624417587910025, 0.0, 0.3384470381682946, 0.02240545070186402, 0.0, 0.2970894420162213, -0.19156448688780192, 0.0, 0.9692259315784497, 0.201141594920261, 0.0, 0.0, 0.0, -0.03036656205335687, 0.04193098006107519, 0.0, 0.0, -0.005430273513462338, -0.01663289896515019, 0.09565145880517825, 0.14010699152154282, 0.03057493315687783, 0.0, 0.03942968381559884, 0.09008065846550131, 0.0, 0.11616875376215416, 0.001040160793646494, 0.0, 0.013792214845553789, -0.00889327652307001, 0.0, 0.20114159492026107, 0.18292443, 0.0, 0.0, 0.0, 0.041930980061075165, 0.07409730663441164, 0.0, 0.0, 0.05490651658161447, 0.0073887641189818755, -0.25384540011340223, -0.14575413426696038, -0.23083719344348758, 0.0, -0.5025356240535255, 0.05947277464626794, -0.0, -0.27562337491525785, 0.34749173631334745, 0.0, -0.3631078039474414, 0.5289258710141485, -0.0, 0.0, 0.0, 2.0000000000000004, 0.0, 0.0, 0.0, 0.0, -0.02344122157681184, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.15884366695204688, 0.0, 0.0, 0.27319922256602536, 0.0, 0.0, 0.35451191127576737, 0.0, -0.0, 0.4571814596861261, 0.0, 0.0, 0.0, 2.0000000000000004, 0.0, 0.0, 0.0, 0.0, -0.023441221576811846, 0.0, 0.0095286106270346, -0.32736110372375726, -0.18796572340730666, -0.5025356240535258, 0.0, -0.4892303831476447, -0.2756233749152579, -0.0, -0.08224693554445187, -0.3437333318054624, -0.0, -0.7033398307525301, 0.22492566869157526, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0000000000000004, 0.0054302735134623935, -0.05490651658161446, 0.0, 0.0, -0.06820332366683736, 0.0036718301591963836, 0.0806484933832504, 0.16226927917565806, 0.1346685420672561, 0.0, -0.17366965305777324, 0.2624417587910025, 0.0, -0.3384470381682946, 0.02240545070186402, 0.0, -0.2970894420162213, -0.19156448688780192, 0.0, -0.03036656205335687, 0.04193098006107519, 0.0, 0.0, 0.005430273513462338, 0.9692259315784497, 0.201141594920261, 0.0, 0.0, 0.0, -0.01663289896515019, 0.09565145880517825, 0.14010699152154282, 0.03057493315687783, 0.0, -0.03942968381559884, 0.09008065846550131, 0.0, -0.11616875376215416, 0.001040160793646494, 0.0, -0.013792214845553789, -0.00889327652307001, -0.0, 0.041930980061075165, 0.07409730663441164, 0.0, 0.0, -0.05490651658161447, 0.20114159492026107, 0.18292443, 0.0, 0.0, 0.0, 0.0073887641189818755, -0.25384540011340223, -0.14575413426696038, -0.23083719344348758, 0.0, 0.5025356240535255, 0.05947277464626794, -0.0, 0.27562337491525785, 0.34749173631334745, 0.0, 0.3631078039474414, 0.5289258710141485, 0.0, 0.0, 0.0, -0.02344122157681184, 0.0, 0.0, 0.0, 0.0, 2.0000000000000004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.15884366695204688, 0.0, 0.0, 0.27319922256602536, -0.0, 0.0, 0.35451191127576737, -0.0, -0.0, -0.4571814596861261, 0.0, 0.0, 0.0, -0.023441221576811846, 0.0, 0.0, 0.0, 0.0, 2.0000000000000004, 0.0, -0.0095286106270346, 0.32736110372375726, 0.18796572340730666, 0.5025356240535258, 0.0, -0.4892303831476447, 0.2756233749152579, 0.0, -0.08224693554445187, 0.3437333318054624, 0.0, -0.7033398307525301, -0.22492566869157526, 0.0, -0.0054302735134623935, 0.05490651658161446, 0.0, 0.0, -0.06820332366683736, 0.0, 0.0, 0.0, 0.0, 2.0000000000000004]
v = [-62.38880199569874, 11.885422094704943, 5.250893247884067, 0.026618755186472314, 0.0, 0.0, 0.0035687065317149256, 0.0, 0.0, 0.00020796415679447122, 0.0, 0.0, -0.0017780738944975782, 0.0, 1.5600943210125897, 2.054917809075752, -1.8299113505899274, 0.0, -2.3611379221699584, 1.5600943210125897, 2.054917809075752, -1.8299113505899274, 0.0, 2.3611379221699584, 11.885422094704943, -12.5914355789141, -8.214313277761326, -0.18582135169234293, 0.0, 0.0, -0.1371540592423394, 0.0, 0.0, -0.010430187716009343, 0.0, 0.0, 0.08917711964592545, 0.0, -3.2023391451994794, -3.799101367119256, 2.9259743893637267, 0.0, 3.812546214365835, -3.2023391451994794, -3.799101367119256, 2.9259743893637267, 0.0, -3.8125462143658355, 5.250893247884067, -8.214313277761326, -7.480910287875368, -0.16904141186578137, 0.0, 0.0, -0.25015762894523746, 0.0, 0.0, -0.012643716015226403, 0.0, 0.0, 0.10810257749514651, 0.0, -3.591858357972516, -4.3836435147764305, 2.0284499173737816, 0.0, 2.6786798166896952, -3.591858357972516, -4.3836435147764305, 2.0284499173737816, 0.0, -2.6786798166896952, 0.026618755186472318, -0.18582135169234293, -0.16904141186578137, -12.85433692344008, 0.0, 0.0, -4.379751463578586, 0.0, 0.0, -0.14784534155448928, 0.0, 0.0, 0.04357014581507627, 0.0, -1.5399199053766632, -0.615812339966486, 0.5122380871172001, 0.0, 2.690725583646429, -1.5399199053766632, -0.615812339966486, 0.5122380871172, 0.0, -2.690725583646429, 0.0, 0.0, 0.0, 0.0, -12.790700677339071, 0.0, 0.0, -4.321483413804592, 0.0, 0.0, -0.12362457365993453, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.5508211425508347, 0.0, 0.0, 0.0, 0.0, -1.5508211425508347, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -12.896533434180043, 0.0, 0.0, -4.41838838103884, 0.0, 0.0, -0.21076486529008706, 0.0, 0.0, -1.9320017126547637, -0.6919311505449771, 2.6291946296866437, 0.0, 1.8528673237998992, 1.9320017126547637, 0.6919311505449771, -2.6291946296866437, 0.0, 1.8528673237998992, 0.0035687065317149256, -0.13715405924233942, -0.2501576289452375, -4.379751463578587, 0.0, 0.0, -5.4402935694187615, 0.0, 0.0, -0.12637996310165195, 0.0, 0.0, 0.057217970651028675, 0.0, -2.2754469557951453, -1.2815568341839265, -0.6904528721518781, 0.0, 1.8263920579692507, -2.2754469557951453, -1.2815568341839263, -0.6904528721518781, 0.0, -1.8263920579692507, 0.0, 0.0, 0.0, 0.0, -4.321483413804593, 0.0, 0.0, -5.304549819426528, 0.0, 0.0, -0.10365261370476854, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -2.0615794048977465, 0.0, 0.0, 0.0, 0.0, -2.0615794048977465, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -4.418388381038841, 0.0, 0.0, -5.530303790878689, 0.0, 0.0, -0.2180885550068259, 0.0, 0.0, -2.8641596137598144, -1.4545083359287205, 1.7535947656408535, 0.0, 0.23399023078729264, 2.8641596137598144, 1.4545083359287205, -1.7535947656408535, 0.0, 0.23399023078729264, 0.00020796415679447122, -0.010430187716009343, -0.012643716015226403, -0.1478453415544892, 0.0, 0.0, -0.12637996310165195, 0.0, 0.0, -8.538855837965958, 0.0, 0.0, -0.04695502461652389, 0.0, -0.1408795072208462, -0.03339860069887335, -1.4170081283416174, 0.0, 1.2972865205914976, -0.14087950722084575, -0.03339860069887379, -1.4170081283416174, 0.0, -1.2972865205914976, 0.0, 0.0, 0.0, 0.0, -0.1236245736599345, 0.0, 0.0, -0.10365261370476854, 0.0, 0.0, -8.490281935345969, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.397408401609294, 0.0, 0.0, 0.0, 0.0, -1.397408401609294, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.210764865290087, 0.0, 0.0, -0.2180885550068259, 0.0, 0.0, -8.682156639296267, 0.0, 0.0, -1.5008019996900583, -0.17505551846239778, 0.5201831275513699, 0.0, 1.5761724933777712, 1.5008019996900583, 0.17505551846239775, -0.52018312755137, 0.0, 1.5761724933777712, -0.0017780738944975782, 0.08917711964592545, 0.10810257749514651, 0.043570145815076254, 0.0, 0.0, 0.057217970651028675, 0.0, 0.0, -0.04695502461652401, 0.0, 0.0, -8.568523888605785, 0.0, 0.9681080149414638, 0.15394260866145837, -1.4696010969654068, 0.0, -0.12895443057882372, 0.9681080149414636, 0.15394260866145837, -1.4696010969654068, 0.0, 0.12895443057882372, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -8.526132372257049, 0.0, 0.0, 0.0, -1.7747780367281767, 0.0, 0.0, 0.0, 0.0, 1.7747780367281767, 0.0, 1.5600943210125897, -3.2023391451994794, -3.5918583579725154, -1.539919905376664, 0.0, -1.9320017126547648, -2.2754469557951453, 0.0, -2.864159613759815, -0.14087950722084708, 0.0, -1.5008019996900595, 0.968108014941464, 0.0, -6.100278179236544, -3.7699879363066833, 0.8848738113246931, 0.0, 1.2162685392668533, -0.9114969785334525, -1.9289854178717005, 0.19491451624240697, 0.0, -1.1589422422925681, 2.054917809075752, -3.799101367119257, -4.3836435147764305, -0.6158123399664869, 0.0, -0.6919311505449782, -1.2815568341839263, 0.0, -1.4545083359287203, -0.03339860069887335, 0.0, -0.17505551846239792, 0.15394260866145926, 0.0, -3.769987936306684, -4.399252231054096, 0.7207923913980393, 0.0, 0.9955284743007471, -1.9289854178717007, -3.037424252547639, 0.43519666523291123, 0.0, -1.4244099088617406, -1.8299113505899276, 2.925974389363727, 2.0284499173737816, 0.5122380871171995, 0.0, 2.629194629686643, -0.6904528721518781, 0.0, 1.753594765640854, -1.4170081283416178, 0.0, 0.5201831275513699, -1.4696010969654074, 0.0, 0.8848738113246931, 0.7207923913980391, -5.731632920641476, 0.0, -0.5739557104596804, 0.19491451624240694, 0.4351966652329113, -0.346143018327155, 0.0, 0.25755457872351417, 0.0, 0.0, 0.0, 0.0, -1.5508211425508347, 0.0, 0.0, -2.0615794048977465, 0.0, 0.0, -1.3974084016092942, 0.0, 0.0, -1.774778036728177, 0.0, 0.0, 0.0, -5.286570830760588, 0.0, 0.0, 0.0, 0.0, -0.2543193888006198, 0.0, -2.361137922169959, 3.812546214365836, 2.6786798166896952, 2.6907255836464294, 0.0, 1.8528673237998992, 1.826392057969251, 0.0, 0.23399023078729242, 1.2972865205914985, 0.0, 1.5761724933777712, -0.1289544305788235, 0.0, 1.2162685392668533, 0.9955284743007469, -0.5739557104596804, 0.0, -6.066776588730966, 1.158942242292568, 1.4244099088617415, -0.25755457872351417, 0.0, 1.7734705223790537, 1.5600943210125897, -3.2023391451994794, -3.5918583579725154, -1.539919905376664, 0.0, 1.9320017126547648, -2.2754469557951453, 0.0, 2.864159613759815, -0.14087950722084708, 0.0, 1.5008019996900595, 0.968108014941464, 0.0, -0.9114969785334525, -1.9289854178717005, 0.19491451624240697, 0.0, 1.1589422422925681, -6.100278179236544, -3.7699879363066833, 0.8848738113246931, 0.0, -1.2162685392668533, 2.054917809075752, -3.799101367119257, -4.3836435147764305, -0.6158123399664869, 0.0, 0.6919311505449782, -1.2815568341839263, 0.0, 1.4545083359287203, -0.03339860069887424, 0.0, 0.17505551846239792, 0.1539426086614588, 0.0, -1.9289854178717007, -3.037424252547639, 0.43519666523291123, 0.0, 1.4244099088617406, -3.769987936306684, -4.399252231054096, 0.7207923913980393, 0.0, -0.9955284743007471, -1.8299113505899276, 2.925974389363727, 2.0284499173737816, 0.5122380871171995, 0.0, -2.629194629686643, -0.6904528721518781, 0.0, -1.753594765640854, -1.4170081283416178, 0.0, -0.52018312755137, -1.4696010969654074, 0.0, 0.19491451624240694, 0.4351966652329113, -0.346143018327155, 0.0, -0.25755457872351417, 0.8848738113246931, 0.7207923913980391, -5.731632920641476, 0.0, 0.5739557104596804, 0.0, 0.0, 0.0, 0.0, -1.5508211425508347, 0.0, 0.0, -2.0615794048977465, 0.0, 0.0, -1.3974084016092942, 0.0, 0.0, 1.774778036728177, 0.0, 0.0, 0.0, -0.2543193888006198, 0.0, 0.0, 0.0, 0.0, -5.286570830760588, 0.0, 2.361137922169959, -3.812546214365836, -2.6786798166896952, -2.6907255836464294, 0.0, 1.8528673237998992, -1.826392057969251, 0.0, 0.23399023078729242, -1.2972865205914985, 0.0, 1.5761724933777714, 0.1289544305788235, 0.0, -1.1589422422925677, -1.4244099088617415, 0.25755457872351417, 0.0, 1.773470522379054, -1.2162685392668533, -0.9955284743007469, 0.5739557104596804, 0.0, -6.066776588730966]

[[cases.shells]]
atom = 0
l = 0
exponents = [2266.1767785, 340.87010191, 77.363135167, 21.47964494, 6.6589433124]
coefficients = [-0.0053431809926, -0.03989003923, -0.17853911985, -0.46427684959, -0.44309745172]

[[cases.shells]]
atom = 0
l = 0
exponents = [0.80975975668]
coefficients = [1.0]

[[cases.shells]]
atom = 0
l = 0
exponents = [0.25530772234]
coefficients = [1.0]

[[cases.shells]]
atom = 0
l = 1
exponents = [17.721504317, 3.863550544, 1.0480920883]
coefficients = [0.043394573193, 0.23094120765, 0.51375311064]

[[cases.shells]]
atom = 0
l = 1
exponents = [0.27641544411]
coefficients = [1.0]

[[cases.shells]]
atom = 0
l = 2
exponents = [1.2]
coefficients = [1.0]

[[cases.shells]]
atom = 1
l = 0
exponents = [13.010701, 1.9622572, 0.44453796]
coefficients = [0.019682158, 0.13796524, 0.47831935]

[[cases.shells]]
atom = 1
l = 0
exponents = [0.12194962]
coefficients = [1.0]

[[cases.shells]]
atom = 1
l = 1
exponents = [0.8]
coefficients = [1.0]

[[cases.shells]]
atom = 2
l = 0
exponents = [13.010701, 1.9622572, 0.44453796]
coefficients = [0.019682158, 0.13796524, 0.47831935]

[[cases.shells]]
atom = 2
l = 0
exponents = [0.12194962]
coefficients = [1.0]

[[cases.shells]]
atom = 2
l = 1
exponents = [0.8]
coefficients = [1.0]