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|
type(gbsa_parameter),parameter :: gfn1_alpb_phenol = gbsa_parameter ( &
12.40000000_wp, &
94.11000000_wp, &
1.07000000_wp, &
1.39805723_wp, &
1.05515782_wp, &
2.30630191_wp, &
0.00000000_wp, &
0.00000000_wp, &
(/ -0.95096959_wp, -0.08097553_wp, -7.20122684_wp, -16.19753975_wp, -2.30652608_wp, &
-2.20323289_wp, 2.30972413_wp, 2.80848051_wp, 1.90503341_wp, -0.12802412_wp, &
-3.58175411_wp, -2.27359996_wp, -2.05943278_wp, 1.17369466_wp, -2.12719781_wp, &
-1.59963140_wp, -1.27352419_wp, -1.08456532_wp, -3.57363782_wp, -10.49749479_wp, &
-7.16133016_wp, -1.81547354_wp, 0.08318485_wp, 2.44506024_wp, -2.94976724_wp, &
-4.72157520_wp, 0.00000000_wp, -2.28943468_wp, -1.93314810_wp, -2.26065276_wp, &
-3.09862387_wp, -2.65605700_wp, -2.14118435_wp, -1.65756951_wp, -1.88786322_wp, &
-1.10931017_wp, -3.40703862_wp, -11.01027657_wp, -7.53075769_wp, 4.81445131_wp, &
2.21742110_wp, -1.80598377_wp, 2.09404174_wp, -2.06413174_wp, -0.25790251_wp, &
-2.16728510_wp, -1.69356518_wp, 0.36311167_wp, -4.17034365_wp, -1.72085430_wp, &
-1.91581993_wp, -1.82997371_wp, -2.31480862_wp, -0.92147199_wp, -2.64305628_wp, &
-8.82998972_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 1.66230600_wp, 0.72729993_wp, 5.70144459_wp, 6.41329547_wp, &
-1.50357566_wp, -0.73860953_wp, -0.87677442_wp, -1.12454939_wp, -0.68821050_wp, &
-1.85370387_wp, 0.00000000_wp, 0.25152858_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), &
(/ 0.88607697_wp, 1.91213007_wp, 1.06793871_wp, 0.80394117_wp, 0.84778556_wp, &
0.64481729_wp, 0.30000000_wp, 0.75808554_wp, 0.75260812_wp, 0.63199006_wp, &
0.30000000_wp, 0.64549392_wp, 0.98655858_wp, 0.70542229_wp, 0.62587988_wp, &
0.78957381_wp, 0.81216659_wp, 0.96032981_wp, 0.30000000_wp, 1.08425669_wp, &
0.73486167_wp, 1.04153584_wp, 1.16369012_wp, 1.13577972_wp, 1.15322715_wp, &
1.12078929_wp, 1.00000000_wp, 1.06248302_wp, 1.17524045_wp, 0.80226939_wp, &
1.03918370_wp, 0.98118038_wp, 1.15596451_wp, 1.05103397_wp, 1.16382568_wp, &
0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.06874772_wp, &
1.04191520_wp, 0.99868109_wp, 1.19817189_wp, 1.11601368_wp, 1.00224104_wp, &
1.22717877_wp, 1.06536408_wp, 0.85978496_wp, 0.92473871_wp, 0.72304989_wp, &
1.01883584_wp, 0.91948721_wp, 1.20203076_wp, 0.73017616_wp, 1.01451706_wp, &
0.84069173_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, 0.92201529_wp, 0.97341554_wp, 0.94103867_wp, 0.76975223_wp, &
1.04260805_wp, 1.01795266_wp, 1.05824645_wp, 1.20417784_wp, 1.06980309_wp, &
0.73654769_wp, 1.00000000_wp, 0.78706578_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 /), &
(/ 0.28671618_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.28516799_wp, 4.43481852_wp, 2.41866090_wp, 3.85482451_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.86208720_wp, &
4.48562017_wp, 0.50308311_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 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_phenol = gbsa_parameter ( &
12.40000000_wp, &
94.11000000_wp, &
1.07000000_wp, &
1.29875185_wp, &
1.18848348_wp, &
1.52339711_wp, &
0.00000000_wp, &
0.00000000_wp, &
(/ -0.96839923_wp, -0.00900322_wp, -5.58352520_wp, -17.67562525_wp, -1.91227300_wp, &
-2.05126808_wp, -2.03602629_wp, 0.14465721_wp, 0.82724006_wp, -0.10703607_wp, &
-3.55307037_wp, -2.06307394_wp, -1.09876276_wp, 1.17369466_wp, -1.70191289_wp, &
-1.33447061_wp, -0.57641270_wp, -1.01075068_wp, -2.88120550_wp, -10.49749479_wp, &
-7.16133016_wp, -1.81547354_wp, -4.97224150_wp, -2.63002803_wp, -1.29258922_wp, &
0.57687093_wp, 0.00000000_wp, -0.39543776_wp, -0.95163672_wp, -2.74863366_wp, &
-3.09862387_wp, -1.38820677_wp, -1.83557031_wp, -0.85345969_wp, -1.43511796_wp, &
-1.04909364_wp, -3.62341517_wp, -11.01027657_wp, -7.53075769_wp, 1.83364257_wp, &
-6.66701430_wp, -1.80598377_wp, -0.02824780_wp, -4.04091704_wp, -0.84747254_wp, &
-1.16957244_wp, -1.78343067_wp, -2.71656682_wp, -3.82893776_wp, -1.47390709_wp, &
-1.65873077_wp, -1.72434474_wp, -2.02651720_wp, -0.95822200_wp, -3.97555323_wp, &
-9.27732995_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, -0.13556388_wp, -5.02103977_wp, 10.45055312_wp, 0.90327146_wp, &
-1.96126586_wp, -1.97086444_wp, -0.42030415_wp, -0.66030833_wp, -2.41319691_wp, &
-1.53856791_wp, -0.65689063_wp, -0.67200346_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), &
(/ 0.59187702_wp, 0.30000000_wp, 0.76775826_wp, 0.79943133_wp, 0.76401539_wp, &
0.29587189_wp, 0.72550165_wp, 1.05554190_wp, 0.89719313_wp, 0.30000000_wp, &
0.30000000_wp, 1.09268922_wp, 0.98648472_wp, 0.70542229_wp, 0.37763231_wp, &
1.06429459_wp, 1.51943692_wp, 1.15277819_wp, 0.30000000_wp, 1.08425669_wp, &
0.73486167_wp, 1.04153584_wp, 1.12843007_wp, 1.49573736_wp, 1.14841065_wp, &
1.28556943_wp, 1.00000000_wp, 0.85503425_wp, 0.81217971_wp, 1.20751137_wp, &
1.03918370_wp, 0.76807984_wp, 1.05362080_wp, 0.95541971_wp, 0.07651436_wp, &
1.38094206_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.76974940_wp, &
1.20584949_wp, 0.99868109_wp, 1.22358411_wp, 1.38842844_wp, 1.15301205_wp, &
1.21724323_wp, 1.04033395_wp, 1.36333247_wp, 0.87900885_wp, 0.30000000_wp, &
1.08369143_wp, 0.85168772_wp, 0.20788426_wp, 1.26408986_wp, 0.30000000_wp, &
1.01146385_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, 1.24585931_wp, 1.05975023_wp, 0.61491811_wp, 0.76996490_wp, &
1.16306253_wp, 1.38575810_wp, 1.22563783_wp, 1.08568538_wp, 0.12982227_wp, &
0.40091242_wp, 1.00917281_wp, 0.79104123_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 /), &
(/ 3.25508042_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
-0.00337953_wp, 2.93395996_wp, 1.50994779_wp, 0.51818401_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98710351_wp, &
2.04284860_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 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_phenol = gbsa_parameter ( &
12.40000000_wp, &
94.11000000_wp, &
1.07000000_wp, &
1.40265520_wp, &
0.32525092_wp, &
1.03904585_wp, &
0.00000000_wp, &
0.00000000_wp, &
(/ -1.36248480_wp, 0.00007519_wp, -9.75541762_wp, -29.14420566_wp, -3.18530326_wp, &
-2.42102781_wp, -4.52549545_wp, -2.21888574_wp, 1.35908188_wp, -0.05545110_wp, &
-7.18639187_wp, -3.72845502_wp, -2.53050230_wp, 0.89822483_wp, -1.90780498_wp, &
-2.30298657_wp, -1.26266396_wp, -1.66799849_wp, -5.92252991_wp, -14.42318116_wp, &
-1.49446842_wp, -7.61441698_wp, -6.88390455_wp, 2.29595011_wp, 8.75897052_wp, &
2.58191133_wp, 28.69335773_wp, -1.41512592_wp, -2.66452251_wp, -5.17380662_wp, &
-3.61980273_wp, -1.53020003_wp, -2.51881366_wp, -1.63193088_wp, -2.40614967_wp, &
-1.26507364_wp, -5.04418102_wp, -19.25037739_wp, -3.98027076_wp, -0.57913460_wp, &
-2.71074744_wp, 0.77784745_wp, 7.62868312_wp, 3.47763946_wp, 9.57779975_wp, &
-4.62865097_wp, -1.94165926_wp, -4.00965368_wp, -4.99282058_wp, -1.22100761_wp, &
-2.56835528_wp, -1.81109847_wp, -2.69995075_wp, -0.65567406_wp, -6.02675810_wp, &
-13.45985285_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, -3.38137331_wp, -3.93463797_wp, 3.89107740_wp, 5.22413149_wp, &
5.15000660_wp, 4.96844618_wp, -1.48162065_wp, -0.23218464_wp, -1.80582390_wp, &
-3.46978774_wp, -1.19620315_wp, -2.88525407_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_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, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.06986589_wp, &
0.84719166_wp, 0.30000000_wp, 1.01358903_wp, 0.56245924_wp, 0.30000000_wp, &
0.30000000_wp, 1.10092035_wp, 1.00349223_wp, 0.30000000_wp, 0.30000000_wp, &
1.11251682_wp, 1.34973241_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, &
0.30000000_wp, 0.96240517_wp, 1.19757096_wp, 1.36478258_wp, 1.45305672_wp, &
1.44930280_wp, 1.47331139_wp, 1.73996448_wp, 1.07870522_wp, 0.30000000_wp, &
0.61678898_wp, 0.78219836_wp, 0.88381714_wp, 0.95023831_wp, 1.65836932_wp, &
0.62754275_wp, 0.30000000_wp, 0.30000000_wp, 0.23697554_wp, 0.00974195_wp, &
1.47722504_wp, 1.41805442_wp, 1.40866802_wp, 1.61424890_wp, 0.98391926_wp, &
1.22164932_wp, 1.40590835_wp, 0.30000000_wp, 0.93969463_wp, 0.30000000_wp, &
0.30000000_wp, 0.95914688_wp, 0.44777529_wp, 1.06547900_wp, 0.30000000_wp, &
0.30000000_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, 1.22537500_wp, 1.37799183_wp, 1.31474134_wp, 1.21218027_wp, &
1.39947648_wp, 1.12875687_wp, 1.29046737_wp, 0.44437409_wp, 0.85232365_wp, &
0.80000000_wp, 1.18781542_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 /), &
(/ -0.75877703_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
1.00337953_wp, 2.93395996_wp, 1.50994779_wp, 0.51818401_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98710351_wp, &
2.04284860_wp, 1.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, &
0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) )
|
