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|
type(gbsa_parameter),parameter :: gfn1_alpb_nitromethane = gbsa_parameter ( &
36.56200000_wp, &
61.04000000_wp, &
1.14000000_wp, &
1.68063993_wp, &
0.96551446_wp, &
3.48634027_wp, &
0.00000000_wp, &
0.00000000_wp, &
(/ -1.28581082_wp, 0.27108435_wp, -6.61551802_wp, -14.84822065_wp, -2.38692511_wp, &
-2.19639762_wp, -1.84351387_wp, 0.19927001_wp, -0.02527662_wp, 0.24064970_wp, &
-3.65688690_wp, -2.60210924_wp, -1.90621058_wp, 0.88472679_wp, -1.97914574_wp, &
-2.29535044_wp, -1.55054664_wp, -0.68037090_wp, -3.56950766_wp, -8.84845671_wp, &
-3.21242227_wp, -3.08630839_wp, -3.79760794_wp, -3.18617980_wp, -4.35823038_wp, &
-5.02422817_wp, 5.14633494_wp, -3.05353973_wp, -2.37496444_wp, -3.17250562_wp, &
-3.59054893_wp, -0.64794863_wp, -2.14501249_wp, -1.79848609_wp, -2.09774097_wp, &
-0.68631636_wp, -3.08590419_wp, -11.16347212_wp, -10.98193865_wp, 0.23496116_wp, &
-3.82322676_wp, 0.96010163_wp, -2.13930728_wp, -2.68830054_wp, -1.71485621_wp, &
-2.44904696_wp, -1.80830088_wp, -2.29250487_wp, -3.67115032_wp, -1.11736877_wp, &
-1.72476061_wp, -1.88093739_wp, -2.57822821_wp, -0.56405451_wp, -2.78363745_wp, &
-5.70898819_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, -2.26736237_wp, -3.56687418_wp, 0.27228641_wp, 1.30358931_wp, &
-1.59456691_wp, -1.85840856_wp, -0.61354549_wp, -1.11249055_wp, -1.36455002_wp, &
-1.85504241_wp, 0.00000000_wp, -0.64688386_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), &
(/ 0.56314183_wp, 1.77947592_wp, 0.70369726_wp, 0.86609748_wp, 0.86131597_wp, &
0.80642051_wp, 0.30093513_wp, 0.30000000_wp, 0.61359154_wp, 0.98572302_wp, &
0.14942839_wp, 0.30000000_wp, 0.97919858_wp, 0.87362989_wp, 0.91131170_wp, &
0.77181330_wp, 0.82337587_wp, 0.93620986_wp, 0.58580079_wp, 0.30000000_wp, &
1.00975751_wp, 1.07599883_wp, 1.14627948_wp, 1.33667414_wp, 1.25769739_wp, &
1.13309047_wp, 1.02862971_wp, 0.92066477_wp, 0.91717073_wp, 0.30000000_wp, &
0.98374894_wp, 0.70465720_wp, 1.13585625_wp, 0.97397057_wp, 1.02348061_wp, &
0.04789155_wp, 0.30000000_wp, 0.30000000_wp, 1.05596541_wp, 1.09701837_wp, &
1.05950506_wp, 1.17672462_wp, 1.23292016_wp, 1.15583088_wp, 1.09655217_wp, &
0.85887114_wp, 0.83406987_wp, 0.64062112_wp, 0.92915123_wp, 0.79897869_wp, &
1.04850908_wp, 0.81666190_wp, 1.48442378_wp, 0.87375456_wp, 0.99980196_wp, &
0.44285750_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.01310412_wp, 1.06641216_wp, 1.10106032_wp, 0.82315984_wp, &
1.15280574_wp, 1.08341730_wp, 0.60121945_wp, 1.01361080_wp, 0.98952943_wp, &
0.75214247_wp, 1.00000000_wp, 0.50198596_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), &
(/ 1.96943822_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) )
type(gbsa_parameter),parameter :: gfn2_alpb_nitromethane = gbsa_parameter ( &
36.56200000_wp, &
61.04000000_wp, &
1.14000000_wp, &
1.70029849_wp, &
0.25325726_wp, &
1.51623302_wp, &
0.00000000_wp, &
0.00000000_wp, &
(/ -1.47954453_wp, 0.38952459_wp, -7.99375919_wp, -22.35078225_wp, -2.91089286_wp, &
-2.31214284_wp, -5.72766908_wp, -2.56534156_wp, 0.12654011_wp, 0.29685423_wp, &
-5.15086929_wp, -3.73148185_wp, -1.47444504_wp, 0.88472679_wp, -1.70086816_wp, &
-2.23408026_wp, -1.39779591_wp, -0.41947036_wp, -3.67595497_wp, -8.84845671_wp, &
-3.21242227_wp, -3.08630839_wp, -4.49485623_wp, 2.50659683_wp, -4.35823038_wp, &
3.72961758_wp, 16.30898893_wp, -0.61183584_wp, -1.48392732_wp, -4.82145932_wp, &
-3.59054893_wp, -0.64794863_wp, -2.48330309_wp, -1.48852864_wp, -1.54446697_wp, &
-0.49591744_wp, -3.48949272_wp, -11.16347212_wp, -10.98193865_wp, -2.30355673_wp, &
-5.52666306_wp, -2.94829269_wp, 2.64731036_wp, -1.63047574_wp, 0.40465711_wp, &
-2.80106522_wp, -2.23096480_wp, -3.04992350_wp, -3.84516620_wp, -0.78652326_wp, &
-2.15576776_wp, -2.16532595_wp, -2.12183124_wp, -0.41186652_wp, -5.46492125_wp, &
-8.41525424_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, -3.89300514_wp, -4.77046824_wp, 5.60494472_wp, 5.59934195_wp, &
-0.06192965_wp, -0.19372051_wp, -0.76424414_wp, -0.62242422_wp, -2.71154153_wp, &
-2.37541089_wp, -0.40184269_wp, -1.44436799_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), &
(/ 0.54545897_wp, 1.81867594_wp, 0.30000000_wp, 0.80637882_wp, 0.90063169_wp, &
0.84417780_wp, 0.55326728_wp, 0.30000000_wp, 0.62755862_wp, 0.30090875_wp, &
0.30000000_wp, 1.08266495_wp, 1.01141441_wp, 0.87362989_wp, 0.78614730_wp, &
0.94616088_wp, 0.76931269_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, &
1.00975751_wp, 1.07599883_wp, 1.09618488_wp, 1.39578535_wp, 1.25769739_wp, &
1.47835942_wp, 0.14034901_wp, 0.05435367_wp, 0.30000000_wp, 0.61039860_wp, &
0.98374894_wp, 0.70465720_wp, 0.91158866_wp, 0.90365475_wp, 0.86995096_wp, &
0.85040817_wp, 0.30000000_wp, 0.30000000_wp, 1.05596541_wp, 0.30000000_wp, &
1.14094110_wp, 1.30074682_wp, 1.30773420_wp, 1.28373226_wp, 1.32597636_wp, &
0.88357203_wp, 0.77252305_wp, 1.08651889_wp, 0.85311149_wp, 0.30000000_wp, &
0.93716128_wp, 0.95357198_wp, 1.01760593_wp, 0.91464786_wp, 0.99892740_wp, &
0.95075944_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.23243197_wp, 1.00100748_wp, 0.30014100_wp, 0.97529690_wp, &
1.30486029_wp, 1.22948266_wp, 0.97712571_wp, 0.85423836_wp, 0.30000000_wp, &
0.70334223_wp, 0.99403972_wp, 0.59349783_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), &
(/ 2.65877401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) )
type(gbsa_parameter),parameter :: gfnff_alpb_nitromethane = gbsa_parameter ( &
36.56200000_wp, &
61.04000000_wp, &
1.14000000_wp, &
1.82279964_wp, &
-0.42807929_wp, &
-0.07234167_wp, &
0.00000000_wp, &
0.00000000_wp, &
(/ -1.63718231_wp, 2.85181314_wp, -9.12060887_wp, -28.12097075_wp, -3.47696016_wp, &
-2.10876305_wp, -13.12589743_wp, -7.52553613_wp, 2.69767202_wp, 1.58982082_wp, &
-8.37396785_wp, -5.49417594_wp, -1.72489194_wp, 1.52353059_wp, -1.20815279_wp, &
-3.23552337_wp, -1.26047593_wp, -1.82522712_wp, -7.43017442_wp, -11.21711890_wp, &
4.64552202_wp, -3.43943145_wp, -1.43770697_wp, 12.05630461_wp, 21.84284748_wp, &
9.74847932_wp, 11.76459600_wp, -1.08156587_wp, -1.82124655_wp, -7.84728019_wp, &
-3.92718926_wp, -0.76146570_wp, -2.72000425_wp, -2.38739485_wp, -3.31616057_wp, &
-0.88373821_wp, -5.94765279_wp, -17.56443903_wp, -5.54410150_wp, -2.94759916_wp, &
-1.34232207_wp, 9.01995797_wp, 7.61688633_wp, 5.47239300_wp, 2.42254649_wp, &
-5.59761474_wp, -2.46541688_wp, -1.94213339_wp, -3.42236733_wp, -0.77041606_wp, &
-2.49985596_wp, -1.76837899_wp, -4.15848233_wp, -0.87258039_wp, -6.11276352_wp, &
-10.36171225_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, -5.44892264_wp, -2.31044768_wp, 7.22961496_wp, 1.23034981_wp, &
7.19252836_wp, 6.59175974_wp, -1.75548599_wp, 0.33870048_wp, -4.32549176_wp, &
-2.25930373_wp, -0.26088792_wp, -3.17355966_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), &
(/ 0.30000000_wp, 1.68927726_wp, 0.30000000_wp, 0.30000000_wp, 1.02371922_wp, &
0.94287892_wp, 0.70727003_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, &
0.30000000_wp, 0.30000000_wp, 1.02717204_wp, 0.30000000_wp, 0.60720564_wp, &
0.98356507_wp, 1.31749012_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, &
0.27624583_wp, 1.20685722_wp, 1.07394090_wp, 1.26397134_wp, 1.48419898_wp, &
1.42298549_wp, 1.33943591_wp, 1.55130470_wp, 0.06290991_wp, 0.30000000_wp, &
0.83906370_wp, 0.74911661_wp, 0.89160038_wp, 1.01918506_wp, 1.69744578_wp, &
0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, &
1.37125429_wp, 1.00758499_wp, 1.32047549_wp, 1.47463318_wp, 1.18474857_wp, &
1.18822637_wp, 0.30000000_wp, 0.30000000_wp, 0.89241273_wp, 0.30000000_wp, &
0.93355921_wp, 1.07604937_wp, 1.33449120_wp, 1.12631959_wp, 0.30000000_wp, &
0.09496175_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.01129663_wp, 1.28372831_wp, 0.94575836_wp, 1.15361627_wp, &
1.40675124_wp, 1.12140589_wp, 1.15513974_wp, 0.80000000_wp, 0.80000000_wp, &
1.18868981_wp, 1.11360128_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, &
1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), &
(/ 0.79221818_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) )
|
