/* block.f -- translated by f2c (version 19950314). You must link the resulting object file with the libraries: -lF77 -lI77 -lm (in that order) */ #include "f2c.h" /* Common Block Declarations */ struct natorb_1_ { integer natorb[107]; }; #define natorb_1 (*(struct natorb_1_ *) &natorb_) struct elemts_1_ { char elemnt[214]; }; #define elemts_1 (*(struct elemts_1_ *) &elemts_) struct alpha_1_ { doublereal alp[107]; }; #define alpha_1 (*(struct alpha_1_ *) &alpha_) struct core_1_ { doublereal core[107]; }; #define core_1 (*(struct core_1_ *) &core_) struct multip_1_ { doublereal dd[107], qq[107], am[107], ad[107], aq[107]; }; #define multip_1 (*(struct multip_1_ *) &multip_) struct expont_1_ { doublereal zs[107], zp[107], zd[107]; }; #define expont_1 (*(struct expont_1_ *) &expont_) struct onelec_1_ { doublereal uss[107], upp[107], udd[107]; }; #define onelec_1 (*(struct onelec_1_ *) &onelec_) struct betas_1_ { doublereal betas[107], betap[107], betad[107]; }; #define betas_1 (*(struct betas_1_ *) &betas_) struct twoele_1_ { doublereal gss[107], gsp[107], gpp[107], gp2[107], hsp[107], gsd[107], gpd[107], gdd[107]; }; #define twoele_1 (*(struct twoele_1_ *) &twoele_) struct atomic_1_ { doublereal eisol[107], eheat[107]; }; #define atomic_1 (*(struct atomic_1_ *) &atomic_) struct vsips_1_ { doublereal vs[107], vp[107], vd[107]; }; #define vsips_1 (*(struct vsips_1_ *) &vsips_) struct istope_1_ { doublereal ams[107]; }; #define istope_1 (*(struct istope_1_ *) &istope_) struct ideas_1_ { doublereal guess1[1070] /* was [107][10] */, guess2[1070] /* was [107][10] */, guess3[1070] /* was [107][10] */; }; #define ideas_1 (*(struct ideas_1_ *) &ideas_) struct ideap_1_ { doublereal guesp1[1070] /* was [107][10] */, guesp2[1070] /* was [107][10] */, guesp3[1070] /* was [107][10] */; }; #define ideap_1 (*(struct ideap_1_ *) &ideap_) struct { doublereal fn1[107], fn2[107]; } gauss_; #define gauss_1 gauss_ struct mndo_1_ { doublereal ussm[107], uppm[107], uddm[107], zsm[107], zpm[107], zdm[107], betasm[107], betapm[107], betadm[107], alpm[107], eisolm[107], ddm[107], qqm[107], amm[107], adm[107], aqm[107], gssm[107], gspm[ 107], gppm[107], gp2m[107], hspm[107], polvom[107]; }; #define mndo_1 (*(struct mndo_1_ *) &mndo_) struct pm3_1_ { doublereal usspm3[107], upppm3[107], uddpm3[107], zspm3[107], zppm3[107], zdpm3[107], betasp[107], betapp[107], betadp[107], alppm3[107], eisolp[107], ddpm3[107], qqpm3[107], ampm3[107], adpm3[107], aqpm3[107], gsspm3[107], gsppm3[107], gpppm3[107], gp2pm3[107], hsppm3[107], polvop[107]; }; #define pm3_1 (*(struct pm3_1_ *) &pm3_) struct refs_1_ { char refmn[8560], refm3[8560], refam[8560], refpm3[8560]; }; #define refs_1 (*(struct refs_1_ *) &refs_) struct onele3_1_ { doublereal uss3[18], upp3[18]; }; #define onele3_1 (*(struct onele3_1_ *) &onele3_) struct twoel3_1_ { doublereal f03[107]; }; #define twoel3_1 (*(struct twoel3_1_ *) &twoel3_) struct atomi3_1_ { doublereal eisol3[18], eheat3[18]; }; #define atomi3_1 (*(struct atomi3_1_ *) &atomi3_) struct beta3_1_ { doublereal beta3[153]; }; #define beta3_1 (*(struct beta3_1_ *) &beta3_) struct alpha3_1_ { doublereal alp3[153]; }; #define alpha3_1 (*(struct alpha3_1_ *) &alpha3_) struct expon3_1_ { doublereal zs3[18], zp3[18]; }; #define expon3_1 (*(struct expon3_1_ *) &expon3_) struct field_1_ { doublereal efield[3]; }; #define field_1 (*(struct field_1_ *) &field_) /* Initialized data */ struct { integer e_1[107]; } natorb_ = { 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 0, 4, 4, 4, 4, 4, 4, 4, 0, 4, 9, 9, 9, 9, 9, 9, 9, 9, 9, 4, 4, 4, 4, 4, 4, 4, 4, 4, 9, 9, 9, 9, 9, 9, 9, 9, 9, 4, 4, 4, 4, 4, 4, 4, 2, 2, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 4, 4, 4, 4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0 }; struct { char e_1[214]; } elemts_ = { " HHeLiBe B C N O FNeNaMgAlSi P SClAr KCaScTi VCrMnFeCoNiC" "uZnGaGeAsSeBrKrRbSr YZrNbMoTcRuRhPdAgCdInSnSbTe IXeCsBaLaCePrNdP" "mSmEuGdTbDyHoErTmYbLuHfTa WReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPa UN" "pPuAmCmBkCfXXFmMdCb++ +-- -Tv" }; struct { doublereal e_1; doublereal fill_2[3]; doublereal e_3[5]; doublereal fill_4[1]; doublereal e_5; doublereal fill_6[2]; doublereal e_7[4]; doublereal fill_8[1]; doublereal e_9; doublereal fill_10[83]; doublereal e_11[4]; doublereal fill_12[1]; doublereal e_13; doublereal fill_14[3]; doublereal e_15[5]; doublereal fill_16[4]; doublereal e_17[4]; doublereal fill_18[197]; } vsips_ = { -13.605, {0}, -15.16, -21.34, -27.51, -35.3, -43.7, {0}, 10., {0}, -17.82, -21.1, -23.84, -25.26, {0}, 10., {0}, 10., 10., 10., 10., {0}, 0., {0}, -8.52, -11.54, -14.34, -17.91, -20.89, {0}, -8.51, -10.29, -12.41, -15.09 }; struct { doublereal e_1[107]; } istope_ = { 1.0079, 4.0026, 6.94, 9.01218, 10.81, 12.011, 14.0067, 15.9994, 18.9984, 20.179, 22.98977, 24.305, 26.98154, 28.0855, 30.97376, 32.06, 35.453, 39.948, 39.0983, 40.08, 44.9559, 47.9, 50.9415, 51.996, 54.938, 55.847, 58.9332, 58.71, 63.546, 65.38, 69.735, 72.59, 74.9216, 78.96, 79.904, 83.8, 85.4678, 87.62, 88.9059, 91.22, 92.9064, 95.94, 98.9062, 101.07, 102.9055, 106.4, 107.868, 112.41, 114.82, 118.69, 121.75, 127.6, 126.9045, 131.3, 132.9054, 137.33, 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 178.49, 180.9479, 183.85, 186.207, 190.2, 192.22, 195.09, 196.9665, 200.59, 204.37, 207.2, 208.9804, 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 1.0079, 0., 0., 0., 0., 0. }; struct { doublereal e_1; doublereal fill_2[4]; doublereal e_3[4]; doublereal fill_4[4]; doublereal e_5; doublereal fill_6[2]; doublereal e_7; doublereal fill_8[17]; doublereal e_9; doublereal fill_10[17]; doublereal e_11; doublereal fill_12[54]; doublereal e_13; doublereal fill_14[4]; doublereal e_15[4]; doublereal fill_16[4]; doublereal e_17; doublereal fill_18[2]; doublereal e_19; doublereal fill_20[17]; doublereal e_21; doublereal fill_22[17]; doublereal e_23; doublereal fill_24[54]; doublereal e_25; doublereal fill_26[4]; doublereal e_27[2]; doublereal fill_28[6]; doublereal e_29; doublereal fill_30[98]; doublereal e_31; doublereal fill_32[743]; doublereal e_33; doublereal fill_34[4]; doublereal e_35[4]; doublereal fill_36[4]; doublereal e_37; doublereal fill_38[2]; doublereal e_39; doublereal fill_40[17]; doublereal e_41; doublereal fill_42[17]; doublereal e_43; doublereal fill_44[54]; doublereal e_45; doublereal fill_46[4]; doublereal e_47[4]; doublereal fill_48[4]; doublereal e_49; doublereal fill_50[2]; doublereal e_51; doublereal fill_52[17]; doublereal e_53; doublereal fill_54[17]; doublereal e_55; doublereal fill_56[54]; doublereal e_57; doublereal fill_58[4]; doublereal e_59[2]; doublereal fill_60[6]; doublereal e_61; doublereal fill_62[98]; doublereal e_63; doublereal fill_64[743]; doublereal e_65; doublereal fill_66[4]; doublereal e_67[4]; doublereal fill_68[4]; doublereal e_69; doublereal fill_70[2]; doublereal e_71; doublereal fill_72[17]; doublereal e_73; doublereal fill_74[17]; doublereal e_75; doublereal fill_76[54]; doublereal e_77; doublereal fill_78[4]; doublereal e_79[4]; doublereal fill_80[4]; doublereal e_81; doublereal fill_82[2]; doublereal e_83; doublereal fill_84[17]; doublereal e_85; doublereal fill_86[17]; doublereal e_87; doublereal fill_88[54]; doublereal e_89; doublereal fill_90[4]; doublereal e_91[2]; doublereal fill_92[6]; doublereal e_93; doublereal fill_94[98]; doublereal e_95; doublereal fill_96[743]; } ideas_ = { .122796, {0}, .011355, .025251, .280962, .242079, {0}, .25, { 0}, .094243, {0}, .066685, {0}, .004361, {0}, .00509, {0}, .045924, .028953, .08143, .003607, {0}, .061513, {0}, .027168, {0} , .025568, {0}, .015706, {0}, -.018336, {0}, -.020061, -.005806, { 0}, .020789, {0}, -.00126, {0}, 5., {0}, 5., 5., 5., 4.8, {0}, 9., {0}, 4., {0}, 4., {0}, 2.3, {0}, 5., {0}, 5., 5., 7., 4.6, {0}, 5., {0}, 4., {0}, 4., {0}, 3., {0}, 2., {0}, 5., 2., {0}, 5., {0}, 5., {0}, 1.2, {0}, 1.6, 1.5, .847918, .93, {0}, .911453, {0}, 1.3, {0}, 1.5, {0}, 1.8, {0}, 1.8, {0}, 1.85, 2.1, 1.445071, 1.66, {0}, 1.995569, {0}, 2.1, {0}, 2.3, {0}, 2.24, {0}, 2.1, {0}, 2.05, 2.4, {0}, 2.99061, {0}, 2.65 }; struct { doublereal e_1; doublereal fill_2[4]; doublereal e_3[4]; doublereal fill_4[3]; doublereal e_5[5]; doublereal fill_6[17]; doublereal e_7; doublereal fill_8[17]; doublereal e_9; doublereal fill_10[54]; doublereal e_11; doublereal fill_12[4]; doublereal e_13[4]; doublereal fill_14[3]; doublereal e_15[5]; doublereal fill_16[17]; doublereal e_17; doublereal fill_18[17]; doublereal e_19; doublereal fill_20[910]; doublereal e_21; doublereal fill_22[4]; doublereal e_23[4]; doublereal fill_24[3]; doublereal e_25[5]; doublereal fill_26[17]; doublereal e_27; doublereal fill_28[17]; doublereal e_29; doublereal fill_30[54]; doublereal e_31; doublereal fill_32[4]; doublereal e_33[4]; doublereal fill_34[3]; doublereal e_35[5]; doublereal fill_36[17]; doublereal e_37; doublereal fill_38[17]; doublereal e_39; doublereal fill_40[910]; doublereal e_41; doublereal fill_42[4]; doublereal e_43[4]; doublereal fill_44[3]; doublereal e_45[5]; doublereal fill_46[17]; doublereal e_47; doublereal fill_48[17]; doublereal e_49; doublereal fill_50[54]; doublereal e_51; doublereal fill_52[4]; doublereal e_53[4]; doublereal fill_54[3]; doublereal e_55[5]; doublereal fill_56[17]; doublereal e_57; doublereal fill_58[17]; doublereal e_59; doublereal fill_60[910]; } ideap_ = { 1.12875, {0}, .050107, 1.501674, -1.131128, -.012166, {0}, -.47309, -.3906, -.611421, -.399191, -.171591, {0}, .960458, {0}, -.131481, {0}, -1.060329, {0}, .050733, -1.505772, 1.137891, -.002852, {0}, -.154051, .057259, -.093935, -.054899, -.013458, { 0}, -.954916, {0}, -.036897, {0}, 5.096282, {0}, 6.003165, 5.901148, 6.002477, 6.023574, {0}, 1.915825, 6.000054, 1.997272, 6.000669, 6.000802, {0}, 5.976508, {0}, 5.206417, {0}, 6.003788, { 0}, 6.002979, 6.004658, 5.950512, 6.003717, {0}, 6.005086, 6.007183, 1.99836, 6.001845, 1.966618, {0}, 5.944703, {0}, 6.010117, {0}, 1.537465, {0}, 1.642214, 1.71074, 1.607311, 1.856859, {0}, 1.451728, .632262, .794624, .962123, 1.087502, {0}, 2.321654, {0}, 1.748824, {0}, 1.570189, {0}, .892488, 1.716149, 1.598395, 2.636158, {0}, 2.519997, 2.019987, 1.910677, 1.579944, 2.292891, {0}, 2.328142, {0}, 2.710373 }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[3]; doublereal e_5[5]; doublereal fill_6[6]; doublereal e_7; doublereal fill_8[5]; doublereal e_9; doublereal fill_10[1]; doublereal e_11; doublereal fill_12[2]; doublereal e_13; doublereal fill_14[14]; doublereal e_15; doublereal fill_16[2]; doublereal e_17; doublereal fill_18[26]; doublereal e_19; doublereal fill_20[1]; doublereal e_21; doublereal fill_22[7]; doublereal e_23[2]; doublereal fill_24[10]; doublereal e_25; doublereal fill_26[7]; doublereal e_27[7]; doublereal fill_28[3]; doublereal e_29[5]; doublereal fill_30[6]; doublereal e_31; doublereal fill_32[5]; doublereal e_33; doublereal fill_34[1]; doublereal e_35; doublereal fill_36[2]; doublereal e_37; doublereal fill_38[14]; doublereal e_39; doublereal fill_40[2]; doublereal e_41; doublereal fill_42[26]; doublereal e_43; doublereal fill_44[1]; doublereal e_45; doublereal fill_46[7]; doublereal e_47[2]; doublereal fill_48[39]; doublereal e_49; doublereal fill_50[83]; doublereal e_51; doublereal fill_52[1]; doublereal e_53[7]; doublereal fill_54[3]; doublereal e_55[5]; doublereal fill_56[6]; doublereal e_57; doublereal fill_58[5]; doublereal e_59; doublereal fill_60[1]; doublereal e_61; doublereal fill_62[2]; doublereal e_63; doublereal fill_64[14]; doublereal e_65; doublereal fill_66[2]; doublereal e_67; doublereal fill_68[26]; doublereal e_69; doublereal fill_70[1]; doublereal e_71; doublereal fill_72[7]; doublereal e_73[2]; doublereal fill_74[10]; doublereal e_75; doublereal fill_76[7]; doublereal e_77[7]; doublereal fill_78[3]; doublereal e_79[5]; doublereal fill_80[6]; doublereal e_81; doublereal fill_82[5]; doublereal e_83; doublereal fill_84[1]; doublereal e_85; doublereal fill_86[2]; doublereal e_87; doublereal fill_88[14]; doublereal e_89; doublereal fill_90[2]; doublereal e_91; doublereal fill_92[26]; doublereal e_93; doublereal fill_94[1]; doublereal e_95; doublereal fill_96[7]; doublereal e_97[2]; doublereal fill_98[10]; doublereal e_99; doublereal fill_100[17]; doublereal e_101[5]; doublereal fill_102[6]; doublereal e_103; doublereal fill_104[5]; doublereal e_105; doublereal fill_106[4]; doublereal e_107; doublereal fill_108[17]; doublereal e_109; doublereal fill_110[36]; doublereal e_111[2]; doublereal fill_112[10]; doublereal e_113; doublereal fill_114[5]; doublereal e_115; doublereal fill_116[1]; doublereal e_117[7]; doublereal fill_118[3]; doublereal e_119[5]; doublereal fill_120[6]; doublereal e_121; doublereal fill_122[5]; doublereal e_123; doublereal fill_124[1]; doublereal e_125; doublereal fill_126[2]; doublereal e_127; doublereal fill_128[14]; doublereal e_129; doublereal fill_130[2]; doublereal e_131; doublereal fill_132[26]; doublereal e_133; doublereal fill_134[1]; doublereal e_135; doublereal fill_136[7]; doublereal e_137[2]; doublereal fill_138[10]; doublereal e_139; doublereal fill_140[7]; doublereal e_141[7]; doublereal fill_142[3]; doublereal e_143[5]; doublereal fill_144[6]; doublereal e_145; doublereal fill_146[5]; doublereal e_147; doublereal fill_148[1]; doublereal e_149; doublereal fill_150[2]; doublereal e_151; doublereal fill_152[14]; doublereal e_153; doublereal fill_154[2]; doublereal e_155; doublereal fill_156[26]; doublereal e_157; doublereal fill_158[1]; doublereal e_159; doublereal fill_160[7]; doublereal e_161[2]; doublereal fill_162[39]; doublereal e_163; doublereal fill_164[83]; doublereal e_165; doublereal fill_166[1]; doublereal e_167[7]; doublereal fill_168[1]; doublereal e_169; doublereal fill_170[1]; doublereal e_171[5]; doublereal fill_172[1]; doublereal e_173; doublereal fill_174[4]; doublereal e_175; doublereal fill_176[5]; doublereal e_177; doublereal fill_178[1]; doublereal e_179; doublereal fill_180[2]; doublereal e_181; doublereal fill_182[14]; doublereal e_183; doublereal fill_184[2]; doublereal e_185; doublereal fill_186[26]; doublereal e_187; doublereal fill_188[1]; doublereal e_189; doublereal fill_190[7]; doublereal e_191[2]; doublereal fill_192[10]; doublereal e_193[5]; doublereal fill_194[1]; doublereal e_195; doublereal fill_196[1]; doublereal e_197[7]; doublereal fill_198[1]; doublereal e_199; doublereal fill_200[1]; doublereal e_201[5]; doublereal fill_202[1]; doublereal e_203; doublereal fill_204[4]; doublereal e_205; doublereal fill_206[5]; doublereal e_207; doublereal fill_208[1]; doublereal e_209; doublereal fill_210[2]; doublereal e_211; doublereal fill_212[14]; doublereal e_213; doublereal fill_214[2]; doublereal e_215; doublereal fill_216[26]; doublereal e_217; doublereal fill_218[1]; doublereal e_219; doublereal fill_220[7]; doublereal e_221[2]; doublereal fill_222[10]; doublereal e_223[5]; doublereal fill_224[3]; doublereal e_225[7]; doublereal fill_226[3]; doublereal e_227[5]; doublereal fill_228[6]; doublereal e_229; doublereal fill_230[5]; doublereal e_231; doublereal fill_232[1]; doublereal e_233; doublereal fill_234[2]; doublereal e_235; doublereal fill_236[14]; doublereal e_237; doublereal fill_238[2]; doublereal e_239; doublereal fill_240[26]; doublereal e_241; doublereal fill_242[1]; doublereal e_243; doublereal fill_244[7]; doublereal e_245[2]; doublereal fill_246[10]; doublereal e_247; doublereal fill_248[7]; doublereal e_249[7]; doublereal fill_250[3]; doublereal e_251[5]; doublereal fill_252[6]; doublereal e_253; doublereal fill_254[5]; doublereal e_255; doublereal fill_256[1]; doublereal e_257; doublereal fill_258[2]; doublereal e_259; doublereal fill_260[14]; doublereal e_261; doublereal fill_262[2]; doublereal e_263; doublereal fill_264[26]; doublereal e_265; doublereal fill_266[1]; doublereal e_267; doublereal fill_268[7]; doublereal e_269[2]; doublereal fill_270[10]; doublereal e_271; doublereal fill_272[5]; doublereal e_273; doublereal fill_274[1]; doublereal e_275[7]; doublereal fill_276[1]; doublereal e_277; doublereal fill_278[1]; doublereal e_279[5]; doublereal fill_280[1]; doublereal e_281; doublereal fill_282[4]; doublereal e_283; doublereal fill_284[5]; doublereal e_285; doublereal fill_286[1]; doublereal e_287; doublereal fill_288[2]; doublereal e_289; doublereal fill_290[14]; doublereal e_291; doublereal fill_292[2]; doublereal e_293; doublereal fill_294[26]; doublereal e_295; doublereal fill_296[1]; doublereal e_297; doublereal fill_298[7]; doublereal e_299[2]; doublereal fill_300[10]; doublereal e_301[5]; doublereal fill_302[1]; doublereal e_303; doublereal fill_304[1]; doublereal e_305[7]; doublereal fill_306[3]; doublereal e_307[5]; doublereal fill_308[6]; doublereal e_309; doublereal fill_310[5]; doublereal e_311; doublereal fill_312[1]; doublereal e_313; doublereal fill_314[2]; doublereal e_315; doublereal fill_316[14]; doublereal e_317; doublereal fill_318[2]; doublereal e_319; doublereal fill_320[26]; doublereal e_321; doublereal fill_322[1]; doublereal e_323; doublereal fill_324[7]; doublereal e_325[2]; doublereal fill_326[10]; doublereal e_327; doublereal fill_328[5]; doublereal e_329; doublereal fill_330[1]; doublereal e_331[7]; doublereal fill_332[3]; doublereal e_333[5]; doublereal fill_334[6]; doublereal e_335; doublereal fill_336[5]; doublereal e_337; doublereal fill_338[1]; doublereal e_339; doublereal fill_340[2]; doublereal e_341; doublereal fill_342[14]; doublereal e_343; doublereal fill_344[2]; doublereal e_345; doublereal fill_346[26]; doublereal e_347; doublereal fill_348[1]; doublereal e_349; doublereal fill_350[7]; doublereal e_351[2]; doublereal fill_352[10]; doublereal e_353; doublereal fill_354[5]; doublereal e_355; doublereal fill_356[1]; doublereal e_357[7]; doublereal fill_358[3]; doublereal e_359[5]; doublereal fill_360[6]; doublereal e_361; doublereal fill_362[5]; doublereal e_363; doublereal fill_364[1]; doublereal e_365; doublereal fill_366[2]; doublereal e_367; doublereal fill_368[14]; doublereal e_369; doublereal fill_370[2]; doublereal e_371; doublereal fill_372[26]; doublereal e_373; doublereal fill_374[1]; doublereal e_375; doublereal fill_376[7]; doublereal e_377; doublereal fill_378[11]; doublereal e_379; doublereal fill_380[7]; doublereal e_381[7]; doublereal fill_382[3]; doublereal e_383[5]; doublereal fill_384[6]; doublereal e_385; doublereal fill_386[5]; doublereal e_387; doublereal fill_388[1]; doublereal e_389; doublereal fill_390[2]; doublereal e_391; doublereal fill_392[14]; doublereal e_393; doublereal fill_394[2]; doublereal e_395; doublereal fill_396[26]; doublereal e_397; doublereal fill_398[1]; doublereal e_399; doublereal fill_400[7]; doublereal e_401; doublereal fill_402[19]; doublereal e_403[7]; doublereal fill_404[3]; doublereal e_405[5]; doublereal fill_406[6]; doublereal e_407; doublereal fill_408[5]; doublereal e_409; doublereal fill_410[1]; doublereal e_411; doublereal fill_412[2]; doublereal e_413; doublereal fill_414[14]; doublereal e_415; doublereal fill_416[2]; doublereal e_417; doublereal fill_418[26]; doublereal e_419; doublereal fill_420[1]; doublereal e_421; doublereal fill_422[7]; doublereal e_423; doublereal fill_424[19]; doublereal e_425[7]; doublereal fill_426[3]; doublereal e_427[5]; doublereal fill_428[6]; doublereal e_429; doublereal fill_430[5]; doublereal e_431; doublereal fill_432[1]; doublereal e_433; doublereal fill_434[2]; doublereal e_435; doublereal fill_436[14]; doublereal e_437; doublereal fill_438[2]; doublereal e_439; doublereal fill_440[26]; doublereal e_441; doublereal fill_442[1]; doublereal e_443; doublereal fill_444[7]; doublereal e_445; doublereal fill_446[19]; doublereal e_447[7]; doublereal fill_448[3]; doublereal e_449[5]; doublereal fill_450[6]; doublereal e_451; doublereal fill_452[5]; doublereal e_453; doublereal fill_454[1]; doublereal e_455; doublereal fill_456[2]; doublereal e_457; doublereal fill_458[14]; doublereal e_459; doublereal fill_460[2]; doublereal e_461; doublereal fill_462[26]; doublereal e_463; doublereal fill_464[1]; doublereal e_465; doublereal fill_466[7]; doublereal e_467; doublereal fill_468[11]; doublereal e_469; doublereal fill_470[5]; doublereal e_471; doublereal fill_472[4]; doublereal e_473[4]; doublereal fill_474[7]; doublereal e_475; doublereal fill_476[17]; doublereal e_477; doublereal fill_478[17]; doublereal e_479; doublereal fill_480[54]; } mndo_ = { -11.906276, {0}, -5.128, -16.602378, -34.54713, -52.279745, -71.932122, -99.644309, -131.071548, {0}, -23.807097, -37.037533, -56.14336, -72.242281, -100.227166, {0}, -17.517027, {0}, -20.839716, {0}, -33.949367, {0}, -99.9864405, {0}, -40.851802, { 0}, -100.0030538, {0}, -19.809574, {0}, -47.319692, {0}, -40.568292, -75.239152, {0}, -11.906276, {0}, -2.7212, -10.703771, -23.12169, -39.205558, -57.172319, -77.797472, -105.782137, {0}, -17.519878, -27.769678, -42.85108, -56.973207, -77.378667, {0}, -12.533729, {0}, -19.625224, {0}, -27.425105, {0}, -75.6713075, { 0}, -28.560249, {0}, -74.6114692, {0}, -13.10253, {0}, -28.84756, {0}, -28.089187, -57.832013, {0}, -44.124928, {0}, 1.331967, {0}, .70238, 1.00421, 1.506801, 1.787537, 2.255614, 2.699905, 2.848487, {0}, 1.444161, 1.315986, 2.10872, 2.312962, 3.784645, {0}, 1.5, { 0}, 2.047359, {0}, 1.29318, {0}, 3.8543019, {0}, 2.08038, {0}, 2.272961, {0}, 2.218184, {0}, 2.498286, {0}, 1.435306, 2.613591, { 0}, 4., {0}, .70238, 1.00421, 1.506801, 1.787537, 2.255614, 2.699905, 2.848487, {0}, 1.444161, 1.709943, 1.78581, 2.009146, 2.036263, {0}, 1.5, {0}, 1.460946, {0}, 2.020564, {0}, 2.1992091, {0}, 1.937106, {0}, 2.169498, {0}, 2.065038, {0}, 2.082071, {0}, 1.435306, 2.034393, {0}, .3, {0}, 1., 1., 1., 1., 1., {0}, 2.884549, {0}, 1., {0}, 1., {0}, 1., {0}, 1., 1., {0}, .3, {0}, -6.989064, {0}, -1.35004, -4.017096, -8.252054, -18.985044, -20.495758, -32.688082, -48.290466, {0}, -2.670284, -9.086804, -6.7916, -10.76167, -14.26232, {0}, -.1, {0}, -1., {0}, -4.516479, {0}, -8.917107, {0}, -3.235147, {0}, -7.414451, {0}, -.404525, { 0}, -8.042387, {0}, -4.256218, -11.142231, {0}, -9999999., {0}, -1.35004, -4.017096, -8.252054, -7.934122, -20.495758, -32.688082, -36.50854, {0}, -2.670284, -1.075827, -6.7916, -10.108433, -14.26232, {0}, -.1, {0}, -2., {0}, -1.755517, {0}, -9.94374, {0}, -4.290416, {0}, -6.196781, {0}, -6.206683, {0}, -3., {0}, -4.256218, -11.142231, {0}, -8.776636, {0}, 2.5441341, {0}, 1.25014, 1.669434, 2.134993, 2.54638, 2.861342, 3.160604, 3.4196606, {0}, 1.32, {0}, 1.8688394, 2.205316, 2.41528, 2.478026, 2.542201, {0}, 1.16, {0}, 3.068307, {0}, 1.506457, {0}, 1.978498, {0}, 2.4457051, {0}, 1.800814, {0}, 2.20732, {0}, 1.335641, {0}, 1.728333, {0}, 2.1961078, 2.4916445, {0}, 2.5441341, 1.5, 1.5, 1.5, 1.5, {0}, -11.906276, {0}, -5.128, -24.204756, -64.31595, -120.500606, -202.566201, -317.868506, -476.683781, {0}, 0., {0}, -44.484072, -82.839422, -152.95996, -226.01239, -353.117667, {0}, 0., {0}, -134.818792, {0}, -29.879432, {0}, -76.248944, {0}, -346.68125, {0}, -92.324102, {0}, -340.59836, {0}, -28.819148, {0} , -105.834504, {0}, -90.539958, -235.441356, {0}, 4., 0., 0., 0., 0., {0}, 2.0549783, 1.4373245, .9579073, .8074662, .6399037, .5346024, .5067166, {0}, 1.3992387, 1.2580349, 1.0129699, .9189935, .498687, {0}, 1.7320508, {0}, 1.3037826, {0}, 1.2556091, {0}, .6051074, {0}, 1.5697766, {0}, 1.4253233, {0}, 1.7378048, { 0}, 1.5526624, {0}, 1.4078712, .8231596, {0}, .0684105, {0}, 1.7437069, 1.2196103, .8128113, .6851578, .5429763, .4536252, .4299633, {0}, 1.1586797, .9785824, .937009, .8328514, .8217603, { 0}, 1.4142136, {0}, 1.4520183, {0}, 1.0498655, {0}, .9645873, {0}, 1.3262292, {0}, 1.1841707, {0}, 1.4608064, {0}, 1.4488558, {0}, 1.1658281, .8225156, {0}, 1.0540926, {0}, .4721793, {0}, .2682837, .3307607, .3891951, .4494671, .4994487, .5667034, .6218302, {0}, .5, {0}, .2973172, .3608967, .4248438, .4733554, .5523705, {0}, .5, {0}, .2205072, {0}, .4336641, {0}, .3601617, {0}, .5526068, { 0}, .3601617, {0}, .5527541, {0}, .3969129, {0}, .3601617, {0}, .3608967, .4733554, {0}, .4721793, .5, .5, .5, .5, {0}, .4721793, {0}, .2269793, .3356142, .490473, .6149474, .7843643, .9592562, 1.0850301, {0}, .2635574, .3664244, .488242, .5544502, .806122, { 0}, .2711332, {0}, .2375912, {0}, .3643722, {0}, .725833, {0}, .3219998, {0}, .4593451, {0}, .3047694, {0}, .3239309, {0}, .3441817, .5889395, {0}, .9262742, {0}, .4721793, {0}, .2614581, .3846373, .5556979, .6685897, .8126445, .9495934, 1.0343643, {0}, .367356, .450674, .4979406, .5585244, .6053435, {0}, .4464656, {0} , .2738858, {0}, .4347337, {0}, .5574589, {0}, .3713827, {0}, .4585376, {0}, .3483102, {0}, .3502057, {0}, .3999442, .5632724, { 0}, .2909059, {0}, 12.848, {0}, 7.3, 9., 10.59, 12.23, 13.59, 15.42, 16.92, {0}, 8.09, 9.82, 11.56, 12.88, 15.03, {0}, 6., {0}, 11.8, {0}, 9.8, {0}, 15.03643948, {0}, 9.8, {0}, 15.04044855, {0}, 10.8, {0}, 9.8, {0}, 9.82, {0}, 12.848, {0}, 5.42, 7.43, 9.56, 11.47, 12.66, 14.48, 17.25, {0}, 6.63, 8.36, 10.08, 11.26, 13.16, {0}, 4.15, {0}, 11.182018, {0}, 8.3, {0}, 13.03468242, {0}, 8.3, { 0}, 13.05655798, {0}, 9.3, {0}, 8.3, {0}, 8.36, {0}, 5., 6.97, 8.86, 11.08, 12.98, 14.52, 16.71, {0}, 5.98, 7.31, 8.64, 9.9, 11.3, {0}, 5., {0}, 13.3, {0}, 7.3, {0}, 11.27632539, {0}, 7.3, { 0}, 11.14778369, {0}, 14.3, {0}, 7.3, {0}, 7.31, {0}, 4.52, 6.22, 7.86, 9.84, 11.59, 12.98, 14.91, {0}, 5.4, 6.54, 7.68, 8.83, 9.97, {0}, 3.5, {0}, 12.93052, {0}, 6.5, {0}, 9.85442552, {0}, 6.5, {0} , 9.91409071, {0}, 13.5, {0}, 6.5, {0}, 6.54, {0}, .83, 1.28, 1.81, 2.43, 3.14, 3.94, 4.83, {0}, .7, 1.32, 1.92, 2.26, 2.42, {0} , 1., {0}, .484606, {0}, 1.3, {0}, 2.45586832, {0}, 1.3, {0}, 2.45638202, {0}, 1.3, {0}, 1.3, {0}, 1.32, {0}, .1, {0}, .2287, { 0}, .2647, .3584, .2324, .1982, {0}, 1.3236, {0}, 2.2583, {0}, 4.093 }; struct { doublereal e_1; doublereal fill_2[4]; doublereal e_3[4]; doublereal fill_4[3]; doublereal e_5[5]; doublereal fill_6[17]; doublereal e_7; doublereal fill_8[17]; doublereal e_9; doublereal fill_10[48]; doublereal e_11; doublereal fill_12[10]; doublereal e_13[4]; doublereal fill_14[3]; doublereal e_15[5]; doublereal fill_16[17]; doublereal e_17; doublereal fill_18[17]; doublereal e_19; doublereal fill_20[161]; doublereal e_21; doublereal fill_22[4]; doublereal e_23[4]; doublereal fill_24[3]; doublereal e_25[5]; doublereal fill_26[17]; doublereal e_27; doublereal fill_28[17]; doublereal e_29; doublereal fill_30[48]; doublereal e_31; doublereal fill_32[10]; doublereal e_33[4]; doublereal fill_34[3]; doublereal e_35[5]; doublereal fill_36[17]; doublereal e_37; doublereal fill_38[17]; doublereal e_39; doublereal fill_40[48]; doublereal e_41; doublereal fill_42[17]; doublereal e_43[5]; doublereal fill_44[17]; doublereal e_45; doublereal fill_46[17]; doublereal e_47; doublereal fill_48[48]; doublereal e_49; doublereal fill_50[5]; doublereal e_51; doublereal fill_52[4]; doublereal e_53[4]; doublereal fill_54[3]; doublereal e_55[5]; doublereal fill_56[17]; doublereal e_57; doublereal fill_58[17]; doublereal e_59; doublereal fill_60[48]; doublereal e_61; doublereal fill_62[10]; doublereal e_63[4]; doublereal fill_64[3]; doublereal e_65[5]; doublereal fill_66[17]; doublereal e_67; doublereal fill_68[17]; doublereal e_69; doublereal fill_70[161]; doublereal e_71; doublereal fill_72[4]; doublereal e_73[4]; doublereal fill_74[3]; doublereal e_75[5]; doublereal fill_76[17]; doublereal e_77; doublereal fill_78[17]; doublereal e_79; doublereal fill_80[48]; doublereal e_81[5]; doublereal fill_82[1]; doublereal e_83; doublereal fill_84[4]; doublereal e_85[4]; doublereal fill_86[3]; doublereal e_87[5]; doublereal fill_88[17]; doublereal e_89; doublereal fill_90[17]; doublereal e_91; doublereal fill_92[48]; doublereal e_93[5]; doublereal fill_94[6]; doublereal e_95[4]; doublereal fill_96[3]; doublereal e_97[5]; doublereal fill_98[17]; doublereal e_99; doublereal fill_100[17]; doublereal e_101; doublereal fill_102[48]; doublereal e_103; doublereal fill_104[10]; doublereal e_105[4]; doublereal fill_106[3]; doublereal e_107[5]; doublereal fill_108[17]; doublereal e_109; doublereal fill_110[17]; doublereal e_111; doublereal fill_112[48]; doublereal e_113; doublereal fill_114[5]; doublereal e_115; doublereal fill_116[4]; doublereal e_117[4]; doublereal fill_118[3]; doublereal e_119[5]; doublereal fill_120[17]; doublereal e_121; doublereal fill_122[17]; doublereal e_123; doublereal fill_124[48]; doublereal e_125[5]; doublereal fill_126[1]; doublereal e_127; doublereal fill_128[4]; doublereal e_129[4]; doublereal fill_130[3]; doublereal e_131[5]; doublereal fill_132[17]; doublereal e_133; doublereal fill_134[17]; doublereal e_135; doublereal fill_136[48]; doublereal e_137; doublereal fill_138[5]; doublereal e_139; doublereal fill_140[4]; doublereal e_141[4]; doublereal fill_142[3]; doublereal e_143[5]; doublereal fill_144[17]; doublereal e_145; doublereal fill_146[17]; doublereal e_147; doublereal fill_148[48]; doublereal e_149; doublereal fill_150[5]; doublereal e_151; doublereal fill_152[4]; doublereal e_153[4]; doublereal fill_154[3]; doublereal e_155[5]; doublereal fill_156[17]; doublereal e_157; doublereal fill_158[17]; doublereal e_159; doublereal fill_160[48]; doublereal e_161; doublereal fill_162[10]; doublereal e_163[4]; doublereal fill_164[3]; doublereal e_165[5]; doublereal fill_166[17]; doublereal e_167; doublereal fill_168[17]; doublereal e_169; doublereal fill_170[59]; doublereal e_171[4]; doublereal fill_172[3]; doublereal e_173[5]; doublereal fill_174[17]; doublereal e_175; doublereal fill_176[17]; doublereal e_177; doublereal fill_178[59]; doublereal e_179[4]; doublereal fill_180[3]; doublereal e_181[5]; doublereal fill_182[17]; doublereal e_183; doublereal fill_184[17]; doublereal e_185; doublereal fill_186[59]; doublereal e_187[4]; doublereal fill_188[3]; doublereal e_189[5]; doublereal fill_190[17]; doublereal e_191; doublereal fill_192[17]; doublereal e_193; doublereal fill_194[48]; doublereal e_195; doublereal fill_196[112]; } pm3_ = { -13.073321, {0}, -47.27032, -49.335672, -86.993002, -110.435303, {0}, -24.845404, -26.763483, -40.413096, -49.895371, -100.626747, {0}, -116.619311, {0}, -96.454037, {0}, -11.906276, { 0}, -36.266918, -47.509736, -71.87958, -105.685047, {0}, -22.264159, -22.813635, -29.593052, -44.392583, -53.614396, {0}, -74.227129, {0}, -61.091582, {0}, .967807, {0}, 1.565085, 2.028094, 3.796544, 4.708555, {0}, 1.702888, 1.635075, 2.017563, 1.891185, 2.24621, {0}, 5.348457, {0}, 7.001013, {0}, 4., {0}, 1.842345, 2.313728, 2.389402, 2.491178, {0}, 1.073629, 1.313088, 1.504732, 1.658972, 2.15101, {0}, 2.12759, {0}, 2.454354, {0}, .3, {0}, 1., 1., 1., 1., 1., {0}, 1., {0}, 1., {0}, .3, {0}, -5.626512, {0}, -11.910015, -14.062521, -45.202651, -48.405939, { 0}, -.594301, -2.862145, -12.615879, -8.827465, -27.52856, {0}, -31.171342, {0}, -14.494234, {0}, -9999999., {0}, -9.802755, -20.043848, -24.752515, -27.74466, {0}, -.95655, -3.933148, -4.16004, -8.091415, -11.593922, {0}, -6.814013, {0}, -5.894703, { 0}, 3.356386, {0}, 2.707807, 2.830545, 3.217102, 3.358921, {0}, 1.521703, 2.135809, 1.940534, 2.269706, 2.517296, {0}, 2.511842, { 0}, 1.990185, {0}, 2.5441341, 1.5, 1.5, 1.5, 1.5, {0}, -13.073321, {0}, -111.229917, -157.6137755, -289.3422065, -437.517169, {0}, -46.864763, -67.788214, -117.959174, -183.4537395, -315.194948, { 0}, -352.539897, {0}, -288.316086, {0}, 4., 0., 0., 0., 0., {0}, .8332396, .6577006, .4086173, .3125302, {0}, 1.2102799, 1.314455, 1.0644947, 1.1214313, .9175856, {0}, .2759025, {0}, .1581469, {0}, .0684105, {0}, .664775, .5293383, .5125738, .4916328, {0}, 1.5585645, 1.2743396, 1.1120386, 1.0086488, .777923, {0}, .9970532, {0}, 1.0467302, {0}, 1.0540926, {0}, .5437048, {0}, .4116394, .4375151, .579043, .385765, {0}, .212302, .1854905, .2867187, .3294622, .588519, {0}, .5859399, {0}, .5009902, {0}, .4721793, .5, .5, .5, .5, {0}, .5437048, {0}, .5885862, .5030995, .529963, .6768503, {0}, .6418584, .3060715, .4309446, .6679118, .6814522, {0}, .6755383, {0}, 1.6699104, {0}, .9262742, {0}, .5437048, {0}, .7647667, .7364933, .817963, .6120047, {0}, .2262838, .4877432, .3732517, .6137472, .3643694, {0}, .3823719, { 0}, .5153082, {0}, .2909059, {0}, 14.794208, {0}, 11.200708, 11.904787, 15.75576, 10.496667, {0}, 5.776737, 5.047196, 7.801615, 8.964667, 16.013601, {0}, 15.943425, {0}, 13.631943, {0}, 12.848, {0}, 10.265027, 7.348565, 10.62116, 16.073689, {0}, 11.659856, 5.949057, 5.186949, 6.785936, 8.048115, {0}, 16.06168, {0}, 14.990406, {0}, 10.796292, 11.754672, 13.654016, 14.817256, {0}, 6.34779, 6.759367, 6.618478, 9.968164, 7.522215, {0}, 8.282763, { 0}, 7.28833, {0}, 9.042566, 10.807277, 12.406095, 14.418393, {0}, 6.121077, 5.161297, 6.062002, 7.970247, 7.504154, {0}, 7.816849, { 0}, 5.966407, {0}, 2.29098, 1.136713, .593883, .727763, {0}, 4.006245, .919832, 1.542809, 4.041836, 3.481153, {0}, .578869, {0} , 2.630035, {0}, .1 }; struct { char e_1[80]; char fill_2[80]; char e_3[560]; char fill_4[80]; char e_5[80]; char fill_6[80]; char e_7[400]; char fill_8[80]; char e_9[80]; char fill_10[320]; char e_11[80]; char fill_12[400]; char e_13[80]; char fill_14[80]; char e_15[80]; char fill_16[160]; char e_17[80]; char fill_18[1120]; char e_19[80]; char fill_20[160]; char e_21[80]; char fill_22[2080]; char e_23[80]; char fill_24[80]; char e_25[80]; char fill_26[560]; char e_27[160]; char fill_28[800]; char e_29[80]; char fill_30[400]; char e_31[80]; char fill_32[240]; char e_33[400]; char fill_34[320]; char e_35[320]; char fill_36[7200]; char e_37[80]; char fill_38[80]; char e_39[560]; char fill_40[80]; char e_41[80]; char fill_42[80]; char e_43[400]; char fill_44[80]; char e_45[80]; char fill_46[800]; char e_47[80]; char fill_48[320]; char e_49[80]; char fill_50[1360]; char e_51[80]; char fill_52[2880]; char e_53[160]; char fill_54[800]; char e_55[80]; char fill_56[400]; char e_57[80]; char fill_58[320]; char e_59[320]; char fill_60[240]; char e_61[400]; char fill_62[1360]; char e_63[80]; char fill_64[1360]; char e_65[80]; char fill_66[3840]; char e_67[80]; char fill_68[400]; } refs_ = { " H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99" ", 4899, (1977) ", {0}, " Li: (MNDO): TAKEN FROM MNDOC BY " "W.THIEL, QCPE NO.438, V. 2, P.63, (1982). Be: (MNDO): M.J." "S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978) " "B: (MNDO): M.J.S. DEWAR, M.L. MCKEE, J. AM. CHEM. SOC., 99, 523" "1, (1977) C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM." " SOC., 99, 4899, (1977) N: (MNDO): M.J.S. DEWAR, W. THI" "EL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J." "S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) " "F: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 77" "7, (1978) ", {0}, " Na: (MNDO): SODIUM-LIKE SPARKLE. USE " "WITH CARE. ", {0}, " Al: (MNDO): L." "P. DAVIS, ET.AL. J. COMP. CHEM., 2, 433, (1981) SEE MANUAL. " " Si: (MNDO): M.J.S.DEWAR, ET. AL. ORGANOMETALLICS 5, 375 (1986)" " P: (MNDO): M.J.S.DEWAR, M.L.MCKEE, H.S.RZEPA, " "J. AM. CHEM. SOC., 100 3607 1978 S: (MNDO): M.J.S.DEWAR, C.H. R" "EYNOLDS, J. COM P. CHEM. 7, 140-143 (1986) Cl: (MNDO): M.J" ".S.DEWAR, H.S.RZEPA, J. COMP. CHEM., 4, 158, (1983) ", {0}, " K: (MNDO): POTASSIUM-LIKE SPARKLE. USE WITH CARE. " " ", {0}, " Cr: (MNDO): M.J.S. DEWAR, E.F." " HEALY, J.J.P. STEWART (IN PREPARATION) ", {0}, " Zn: (M" "NDO): M.J.S. DEWAR, K.M. MERZ, ORGANOMETALLICS, 5, 1494-1496 (1" "986) ", {0}, " Ge: (MNDO): M.J.S.DEWAR, G.L.GRADY, E.F.HEALY" ",ORGANOMETALLICS 6 186-189, (1987)", {0}, " Br: (MNDO): M.J.S.DE" "WAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983) ", {0}, " Sn: (MNDO): M.J.S.DEWAR,G.L.GRADY,J.J.P.STEWART, J.AM.CHEM.SO" "C.,106 6771 (1984)", {0}, " I: (MNDO): M.J.S.DEWAR, E.F. HEALY," " J.J.P. STEWART, J.COMP.CHEM., 5,358,(1984)", {0}, " Hg: (MNDO):" " M.J.S.DEWAR, ET. AL. ORGANOMETALLICS 4, 1964, (1985) SEE MANUA" "L ", {0}, " Pb: (MNDO): M.J.S.DEWAR, ET.AL ORGANOMETALLICS 4 1" "973-1980 (1985) ", {0}, " Si: (MNDO): M.J.S.DEWAR, " "M.L.MCKEE, H.S.RZEPA, J. AM. CHEM. SOC., 100 3607 1978 S: (MNDO" "): M.J.S.DEWAR, H.S. RZEPA, M.L.MCKEE, J.AM.CHEM.SOC.100, 3607 (" "1978).", {0}, " Cb: (MNDO): Capped Bond (Hydrogen-like, takes " "on a zero charge.) ", {0}, " H: (MINDO/3): R.C.BING" "HAM ET.AL., J.AM.CHEM.SOC. 97,1285,1294,1302,1307 (1975)", {0}, " B: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SOC. 97,1285,1294" ",1302,1307 (1975) C: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.S" "OC. 97,1285,1294,1302,1307 (1975) N: (MINDO/3): R.C.BINGHAM ET." "AL., J.AM.CHEM.SOC. 97,1285,1294,1302,1307 (1975) O: (MINDO/3):" " R.C.BINGHAM ET.AL., J.AM.CHEM.SOC. 97,1285,1294,1302,1307 (1975" ") F: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SOC. 97,1285,1294" ",1302,1307 (1975)", {0}, " Si: (MINDO/3): R.C.BINGHAM ET.AL., J." "AM.CHEM.SOC. 97,1285,1294,1302,1307 (1975) P: (MINDO/3): R.C.BI" "NGHAM ET.AL., J.AM.CHEM.SOC. 97,1285,1294,1302,1307 (1975) S: (" "MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SOC. 97,1285,1294,1302,1" "307 (1975) Cl: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SOC. 97," "1285,1294,1302,1307 (1975)", {0}, " H: (AM1): M.J.S. DEWAR ET A" "L, J. AM. CHEM. SOC. 107 3902-3909 (1985) ", {0}, " Li:" " (MNDO): TAKEN FROM MNDOC BY W.THIEL, QCPE NO.438, V. 2, P" ".63, (1982). Be: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM." " SOC., 100, 777, (1978) B: (AM1): M.J.S. DEWAR, C. JIE, E" ". G. ZOEBISCH ORGANOMETALLICS 7, 513 (1988) C: (AM1): M.J.S. D" "EWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N:" " (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (198" "5) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 10" "7 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. Z" "OEBISCH, THEOCHEM, 180, 1 (1988). ", {0}, " Na: (MNDO)" ": SODIUM-LIKE SPARKLE. USE WITH CARE. " " ", {0}, " Al: (MNDO): L.P. DAVIS, ET.AL. J. COMP. CHEM., " "2, 433, (1981) SEE MANUAL Si: (AM1): M.J.S.DEWAR, C. JIE, O" "RGANOMETALLICS, 6, 1486-1490 (1987). P: (MNDO): M.J.S" ".DEWAR, M.L.MCKEE, H.S.RZEPA, J. AM. CHEM. SOC., 100 3607 1978 " "S: (MNDO): M.J.S.DEWAR, C.H. REYNOLDS, J. COM P. CHEM. 2, 140-14" "3 (1986) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOC" "HEM, 180, 1 (1988). ", {0}, " K: (AM1): POTASSIUM-LI" "KE SPARKLE. USE WITH CARE. ", {0}, " Zn: (AM1): M.J.S. DEWAR, K.M. MERZ, ORGANOMET ALLICS, 7, 522-" "524 (1988) ", {0}, " Br: (AM1): M.J.S. DEWAR AND E. G. ZOE" "BISCH, THEOCHEM, 180, 1 (1988). ", {0}, " I: (AM1): M" ".J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). " " ", {0}, " Si: (MNDO): M.J.S.DEWAR, M.L.MCKEE, H.S.RZEPA, J. A" "M. CHEM. SOC., 100 3607 1978 S: (MNDO): M.J.S.DEWAR, H.S. RZEPA" ", M.L.MCKEE, J.AM.CHEM.SOC.100, 3607 (1978).", {0}, " Cb: (AM1):" " Capped Bond (Hydrogen-like, takes on zero charge.) " " ", {0}, " H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1" "0, 209 (1989). ", {0}, " C: (PM3): J. J. P. STEW" "ART, J. COMP. CHEM. 10, 209 (1989). N: (PM3" "): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). " " O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 " "(1989). F: (PM3): J. J. P. STEWART, J. COMP. CH" "EM. 10, 209 (1989). ", {0}, " Al: (PM3): J. J" ". P. STEWART, J. COMP. CHEM. 10, 209 (1989). " " Si: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989)." " P: (PM3): J. J. P. STEWART, J. COMP. CHEM. " " 10, 209 (1989). S: (PM3): J. J. P. STEWART, J." " COMP. CHEM. 10, 209 (1989). Cl: (PM3): J. J" ". P. STEWART, J. COMP. CHEM. 10, 209 (1989). ", {0}, " Br: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 " "(1989). ", {0}, " I: (PM3): J. J. P. STEWART, J." " COMP. CHEM. 10, 209 (1989). ", {0}, " Cb: (P" "M3): Capped Bond (Hydrogen-like, takes on a zero charge.) " " " }; struct { doublereal e_1[36]; } onele3_ = { -12.505, 0., 0., 0., -33.61, -51.79, -66.06, -91.73, -129.86, 0., 0., 0., 0., -39.82, -56.23, -73.39, -98.99, 0., 0., 0., 0., 0., -25.11, -39.18, -56.4, -78.8, -105.93, 0., 0., 0., 0., -29.15, -42.31, -57.25, -76.43, 0. }; struct { doublereal e_1[107]; } twoel3_ = { 12.848, 10., 10., 0., 8.958, 10.833, 12.377, 13.985, 16.25, 10., 10., 0., 0., 7.57, 9., 10.2, 11.73, 10., 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., 0., 0., 0., 0., 0., 0., 0., 0., 0., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10., 10. }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[1]; doublereal e_5; doublereal fill_6[1]; doublereal e_7[5]; doublereal fill_8[1]; doublereal e_9; doublereal fill_10[10]; doublereal e_11; doublereal fill_12[4]; doublereal e_13; doublereal fill_14[17]; doublereal e_15; doublereal fill_16[36]; doublereal e_17[2]; doublereal fill_18[10]; doublereal e_19[5]; doublereal fill_20[1]; } alpha_ = { 2.882324, {0}, 1.25014, 1.669434, 2.446909, 2.648274, 2.947286, 4.455371, 5.5178, {0}, 1.32, {0}, 1.8688394, 2.257816, 2.41528, 2.478026, 2.919368, {0}, 1.16, {0}, 1.484563, {0}, 2.576546, {0}, 2.299424, {0}, 2.1961078, 2.4916445, {0}, 2.5441341, 1.5, 1.5, 1.5, 1.5 }; struct { doublereal e_1[36]; } atomi3_ = { -12.505, 0., 0., 0., -61.7, -119.47, -187.51, -307.07, -475., 0., 0., 0., 0., -90.98, -150.81, -229.15, -345.93, 0., 52.102, 0., 0., 0., 135.7, 170.89, 113., 59.559, 18.86, 0., 0., 0., 0., 106., 79.8, 65.65, 28.95, 0. }; struct { doublereal e_1; doublereal fill_2[9]; doublereal e_3; doublereal fill_4[3]; doublereal e_5[2]; doublereal fill_6[3]; doublereal e_7[3]; doublereal fill_8[3]; doublereal e_9[4]; doublereal fill_10[3]; doublereal e_11[5]; doublereal fill_12[3]; doublereal e_13[5]; doublereal fill_14[46]; doublereal e_15; doublereal fill_16[4]; doublereal e_17; doublereal fill_18[7]; doublereal e_19[2]; doublereal fill_20[4]; doublereal e_21; doublereal fill_22[8]; doublereal e_23[2]; doublereal fill_24[4]; doublereal e_25[4]; doublereal fill_26[6]; doublereal e_27[2]; doublereal fill_28[4]; doublereal e_29[3]; doublereal fill_30[6]; doublereal e_31[3]; } beta3_ = { .24477, {0}, .185347, {0}, .151324, .315011, {0}, .250031, .419907, .360776, {0}, .310959, .410886, .377342, .417759, {0}, .349745, .464514, .45811, .659407, .195242, {0}, .219591, .247494, .205347, .334044, .197464, {0}, .289647, {0}, .411377, {0}, .291703, .320118, {0}, .457816, {0}, .31179, .220654, {0}, .28462, .31317, .42289, 0., {0}, .202489, .231653, {0}, .31548, .302298, 0., {0}, .277322, .221764, .258969 }; struct { doublereal e_1; doublereal fill_2[9]; doublereal e_3; doublereal fill_4[3]; doublereal e_5[2]; doublereal fill_6[3]; doublereal e_7[3]; doublereal fill_8[3]; doublereal e_9[4]; doublereal fill_10[3]; doublereal e_11[5]; doublereal fill_12[3]; doublereal e_13[5]; doublereal fill_14[46]; doublereal e_15; doublereal fill_16[4]; doublereal e_17; doublereal fill_18[7]; doublereal e_19[2]; doublereal fill_20[4]; doublereal e_21; doublereal fill_22[8]; doublereal e_23[2]; doublereal fill_24[4]; doublereal e_25[4]; doublereal fill_26[6]; doublereal e_27[2]; doublereal fill_28[4]; doublereal e_29[3]; doublereal fill_30[6]; doublereal e_31[3]; } alpha3_ = { 1.48945, {0}, 2.090352, {0}, 2.280544, 1.475836, {0}, 2.138291, 1.371208, .58938, {0}, 1.909763, 1.635259, 2.029618, .478901, {0}, 2.484827, 1.820975, 1.873859, 1.53719, 3.771362, {0} , 2.862183, 2.725913, 2.861667, 2.266949, 3.864997, {0}, .940789, {0}, 1.101382, {0}, .918432, .92317, {0}, 1.029693, {0}, 1.186652, 1.700698, {0}, 1.76137, 1.878176, 2.07724, 0., {0}, 1.751617, 2.089404, {0}, 1.676222, 1.817064, 0., {0}, 1.54372, 1.950318, 1.792125 }; struct { doublereal e_1; doublereal fill_2[3]; doublereal e_3[5]; doublereal fill_4[4]; doublereal e_5[4]; doublereal fill_6[1]; doublereal e_7; doublereal fill_8[3]; doublereal e_9[5]; doublereal fill_10[4]; doublereal e_11[4]; doublereal fill_12[1]; } expon3_ = { 1.3, {0}, 1.211156, 1.739391, 2.704546, 3.640575, 3.11127, { 0}, 1.629173, 1.926108, 1.71948, 3.430887, {0}, 0., {0}, .972826, 1.709645, 1.870839, 2.168448, 1.41986, {0}, 1.381721, 1.590665, 1.403205, 1.627017 }; struct { doublereal e_1[3]; } field_ = { 0., 0., 0. }; struct { doublereal e_1[107]; } core_ = { 1., 0., 1., 2., 3., 4., 5., 6., 7., 0., 1., 2., 3., 4., 5., 6., 7., 0., 1., 2., 3., 4., 5., 6., 7., 8., 9., 10., 11., 2., 3., 4., 5., 6., 7., 0., 1., 2., 3., 4., 5., 6., 7., 8., 9., 10., 11., 2., 3., 4., 5., 6., 7., 0., 1., 2., 3., 4., 5., 6., 7., 8., 9., 10., 11., 12., 13., 14., 15., 16., 3., 4., 5., 6., 7., 8., 9., 10., 11., 2., 3., 4., 5., 6., 7., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 1., 2., 1., -2., -1., 0. }; struct { doublereal fill_1[2]; doublereal e_2[7]; doublereal fill_3[3]; doublereal e_4[5]; doublereal fill_5[12]; doublereal e_6; doublereal fill_7[4]; doublereal e_8; doublereal fill_9[17]; doublereal e_10; doublereal fill_11[36]; doublereal e_12[2]; doublereal fill_13[10]; doublereal e_14; doublereal fill_15[7]; doublereal e_16[7]; doublereal fill_17[3]; doublereal e_18[5]; doublereal fill_19[12]; doublereal e_20; doublereal fill_21[4]; doublereal e_22; doublereal fill_23[17]; doublereal e_24; doublereal fill_25[36]; doublereal e_26[2]; doublereal fill_27[10]; doublereal e_28; doublereal fill_29[5]; doublereal e_30; doublereal fill_31[1]; doublereal e_32[7]; doublereal fill_33[1]; doublereal e_34; doublereal fill_35[1]; doublereal e_36[5]; doublereal fill_37[1]; doublereal e_38; doublereal fill_39[10]; doublereal e_40; doublereal fill_41[4]; doublereal e_42; doublereal fill_43[17]; doublereal e_44; doublereal fill_45[36]; doublereal e_46[2]; doublereal fill_47[10]; doublereal e_48[5]; doublereal fill_49[1]; doublereal e_50; doublereal fill_51[1]; doublereal e_52[7]; doublereal fill_53[3]; doublereal e_54[5]; doublereal fill_55[12]; doublereal e_56; doublereal fill_57[4]; doublereal e_58; doublereal fill_59[17]; doublereal e_60; doublereal fill_61[36]; doublereal e_62[2]; doublereal fill_63[10]; doublereal e_64; doublereal fill_65[5]; doublereal e_66; doublereal fill_67[1]; doublereal e_68[7]; doublereal fill_69[3]; doublereal e_70[5]; doublereal fill_71[12]; doublereal e_72; doublereal fill_73[4]; doublereal e_74; doublereal fill_75[17]; doublereal e_76; doublereal fill_77[36]; doublereal e_78[2]; doublereal fill_79[10]; doublereal e_80; doublereal fill_81[5]; } multip_ = { {0}, 2.0549783, 1.4373245, .9107622, .8236736, .6433247, .4988896, .4145203, {0}, 1.3992387, 1.1631107, 1.0129699, .9189935, .5406286, {0}, 1.3581113, {0}, .8458104, {0}, 1.4878778, {0}, 1.4078712, .8231596, {0}, .0684105, {0}, 1.7437069, 1.2196103, .7874223, .7268015, .5675528, .4852322, .4909446, {0}, 1.1586797, 1.3022422, .937009, .8328514, .8057208, {0}, 1.5457406, {0}, 1.0407133, {0}, 1.1887388, {0}, 1.1658281, .8225156, {0}, 1.0540926, {0}, .4721793, {0}, .2682837, .3307607, .3891951, .4494671, .4994487, .5667034, .6218302, {0}, .5, {0}, .2973172, .3608967, .4248438, .4733554, .5523705, {0}, .5, {0}, .4336641, { 0}, .5526071, {0}, .5527544, {0}, .3608967, .4733554, {0}, .4721793, .5, .5, .5, .5, {0}, .4721793, {0}, .2269793, .3356142, .5045152, .6082946, .782084, .9961066, 1.2088792, {0}, .2635574, .3829813, .488242, .5544502, .76932, {0}, .2317423, {0}, .6024598, {0}, .4497523, {0}, .3441817, .5889395, {0}, .9262742, {0}, .4721793, {0}, .2614581, .3846373, .5678856, .6423492, .7883498, .9065223, .9449355, {0}, .367356, .3712106, .4979406, .5585244, .6133369, {0}, .2621165, {0}, .5307555, {0}, .4631775, {0}, .3999442, .5632724, {0}, .2909059 }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[3]; doublereal e_5[5]; doublereal fill_6[12]; doublereal e_7; doublereal fill_8[4]; doublereal e_9; doublereal fill_10[17]; doublereal e_11; doublereal fill_12[36]; doublereal e_13[2]; doublereal fill_14[10]; doublereal e_15; doublereal fill_16[7]; doublereal e_17[7]; doublereal fill_18[3]; doublereal e_19[5]; doublereal fill_20[12]; doublereal e_21; doublereal fill_22[4]; doublereal e_23; doublereal fill_24[17]; doublereal e_25; doublereal fill_26[36]; doublereal e_27[2]; doublereal fill_28[10]; doublereal e_29; doublereal fill_30[17]; doublereal e_31[5]; doublereal fill_32[12]; doublereal e_33; doublereal fill_34[4]; doublereal e_35; doublereal fill_36[17]; doublereal e_37; doublereal fill_38[36]; doublereal e_39[2]; doublereal fill_40[10]; doublereal e_41; doublereal fill_42[5]; } expont_ = { 1.188078, {0}, .70238, 1.00421, 1.611709, 1.808665, 2.31541, 3.108032, 3.770082, {0}, 1.444161, 1.830697, 2.10872, 2.312962, 3.631376, {0}, 1.954299, {0}, 3.064133, {0}, 2.102858, {0}, 1.435306, 2.613591, {0}, 4., {0}, .70238, 1.00421, 1.555385, 1.685116, 2.15794, 2.524039, 2.49467, {0}, 1.444161, 1.284953, 1.78581, 2.009146, 2.076799, {0}, 1.372365, {0}, 2.038333, {0}, 2.161153, {0}, 1.435306, 2.034393, {0}, .3, {0}, 1., 1., 1., 1., 1., {0}, 1., {0}, 1., {0}, 1., {0}, 1., 1., {0}, .3 }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[3]; doublereal e_5[5]; doublereal fill_6[12]; doublereal e_7; doublereal fill_8[4]; doublereal e_9; doublereal fill_10[17]; doublereal e_11; doublereal fill_12[36]; doublereal e_13[2]; doublereal fill_14[10]; doublereal e_15; doublereal fill_16[7]; doublereal e_17[7]; doublereal fill_18[3]; doublereal e_19[5]; doublereal fill_20[12]; doublereal e_21; doublereal fill_22[4]; doublereal e_23; doublereal fill_24[17]; doublereal e_25; doublereal fill_26[36]; doublereal e_27[2]; doublereal fill_28[123]; } onelec_ = { -11.396427, {0}, -5.128, -16.602378, -34.49287, -52.028658, -71.86, -97.83, -136.105579, {0}, -23.807097, -33.953622, -56.14336, -72.242281, -111.613948, {0}, -21.040008, {0}, -104.656063, {0}, -103.589663, {0}, -40.568292, -75.239152, {0}, -11.906276, {0}, -2.7212, -10.703771, -22.631525, -39.614239, -57.167581, -78.26238, -104.889885, {0}, -17.519878, -28.934749, -42.85108, -56.973207, -76.640107, {0}, -17.655574, {0}, -74.930052, {0}, -74.429997, {0}, -28.089187, -57.832013 }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[3]; doublereal e_5[5]; doublereal fill_6[12]; doublereal e_7; doublereal fill_8[4]; doublereal e_9; doublereal fill_10[17]; doublereal e_11; doublereal fill_12[36]; doublereal e_13[2]; doublereal fill_14[10]; doublereal e_15; doublereal fill_16[7]; doublereal e_17[7]; doublereal fill_18[3]; doublereal e_19[5]; doublereal fill_20[12]; doublereal e_21; doublereal fill_22[4]; doublereal e_23; doublereal fill_24[17]; doublereal e_25; doublereal fill_26[36]; doublereal e_27[2]; doublereal fill_28[123]; } betas_ = { -6.173787, {0}, -1.35004, -4.017096, -9.599114, -15.715783, -20.29911, -29.272773, -69.590277, {0}, -2.670284, -3.784852, -6.7916, -10.76167, -24.59467, {0}, -1.997429, {0}, -19.39988, {0} , -8.443327, {0}, -4.256218, -11.142231, {0}, -9999999., {0}, -1.35004, -4.017096, -6.273757, -7.719283, -18.238666, -29.272773, -27.92236, {0}, -2.670284, -1.968123, -6.7916, -10.108433, -14.637216, {0}, -4.758119, {0}, -8.957195, {0}, -6.323405, {0}, -4.256218, -11.142231 }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[3]; doublereal e_5[2]; doublereal fill_6[1]; doublereal e_7[2]; doublereal fill_8[12]; doublereal e_9; doublereal fill_10[4]; doublereal e_11; doublereal fill_12[17]; doublereal e_13; doublereal fill_14[36]; doublereal e_15[2]; doublereal fill_16[10]; doublereal e_17; doublereal fill_18[7]; doublereal e_19[7]; doublereal fill_20[3]; doublereal e_21[2]; doublereal fill_22[1]; doublereal e_23[2]; doublereal fill_24[12]; doublereal e_25; doublereal fill_26[4]; doublereal e_27; doublereal fill_28[17]; doublereal e_29; doublereal fill_30[36]; doublereal e_31[2]; doublereal fill_32[18]; doublereal e_33[7]; doublereal fill_34[3]; doublereal e_35[2]; doublereal fill_36[1]; doublereal e_37[2]; doublereal fill_38[12]; doublereal e_39; doublereal fill_40[4]; doublereal e_41; doublereal fill_42[17]; doublereal e_43; doublereal fill_44[36]; doublereal e_45[2]; doublereal fill_46[18]; doublereal e_47[7]; doublereal fill_48[3]; doublereal e_49[2]; doublereal fill_50[1]; doublereal e_51[2]; doublereal fill_52[12]; doublereal e_53; doublereal fill_54[4]; doublereal e_55; doublereal fill_56[17]; doublereal e_57; doublereal fill_58[36]; doublereal e_59[2]; doublereal fill_60[18]; doublereal e_61[7]; doublereal fill_62[3]; doublereal e_63[2]; doublereal fill_64[1]; doublereal e_65[2]; doublereal fill_66[12]; doublereal e_67; doublereal fill_68[4]; doublereal e_69; doublereal fill_70[17]; doublereal e_71; doublereal fill_72[36]; doublereal e_73[2]; doublereal fill_74[10]; doublereal e_75; doublereal fill_76[28]; doublereal e_77; doublereal fill_78[106]; doublereal e_79; doublereal fill_80[106]; doublereal e_81; doublereal fill_82[83]; } twoele_ = { 12.848, {0}, 7.3, 9., 10.59, 12.23, 13.59, 15.42, 16.92, {0} , 8.09, 9.82, {0}, 12.88, 15.03, {0}, 11.8, {0}, 15.0364395, {0}, 15.0404486, {0}, 9.82, 12.88, {0}, 12.848, {0}, 5.42, 7.43, 9.56, 11.47, 12.66, 14.48, 17.25, {0}, 6.63, 8.36, {0}, 11.26, 13.16, { 0}, 11.182018, {0}, 13.0346824, {0}, 13.056558, {0}, 8.36, 11.26, {0}, 5., 6.97, 8.86, 11.08, 12.98, 14.52, 16.71, {0}, 5.98, 7.31, {0}, 9.9, 11.3, {0}, 13.3, {0}, 11.2763254, {0}, 11.1477837, {0}, 7.31, 9.9, {0}, 4.52, 6.22, 7.86, 9.84, 11.59, 12.98, 14.91, {0}, 5.4, 6.54, {0}, 8.83, 9.97, {0}, 12.93052, {0}, 9.8544255, {0}, 9.9140907, {0}, 6.54, 8.83, {0}, .83, 1.28, 1.81, 2.43, 3.14, 3.94, 4.83, {0}, .7, 1.32, {0}, 2.26, 2.42, {0}, .484606, {0}, 2.4558683, {0}, 2.456382, {0}, 1.32, 2.26, {0}, .1, {0}, 2.874641, {0}, 3., {0}, 8.894967 }; struct { doublereal e_1; doublereal fill_2[1]; doublereal e_3[7]; doublereal fill_4[1]; doublereal e_5; doublereal fill_6[1]; doublereal e_7[5]; doublereal fill_8[1]; doublereal e_9; doublereal fill_10[10]; doublereal e_11; doublereal fill_12[4]; doublereal e_13; doublereal fill_14[17]; doublereal e_15; doublereal fill_16[36]; doublereal e_17[2]; doublereal fill_18[10]; doublereal e_19[5]; doublereal fill_20[1]; doublereal e_21[42]; doublereal fill_22[1]; doublereal e_23[13]; doublereal fill_24[1]; doublereal e_25; doublereal fill_26[3]; doublereal e_27; doublereal fill_28[5]; doublereal e_29; doublereal fill_30[1]; doublereal e_31; doublereal fill_32[1]; doublereal e_33[12]; doublereal fill_34[2]; doublereal e_35; doublereal fill_36[15]; doublereal e_37[5]; doublereal fill_38[1]; } atomic_ = { -11.396427, {0}, -5.128, -24.204756, -63.717265, -120.815794, -202.407743, -316.09952, -482.290583, {0}, 0., {0}, -44.484072, -79.001742, -152.95996, -226.01239, -372.198431, {0}, 0., {0}, -30.280016, {0}, -352.3142087, {0}, -346.8642857, {0}, -90.539958, -235.441356, {0}, 4., 0., 0., 0., 0., {0}, 52.102, 0., 38.41, 76.96, 135.7, 170.89, 113., 59.559, 18.89, 0., 0., 35., 79.49, 108.39, 75.57, 66.4, 28.99, 0., 0., 42.6, 90.3, 112.3, 122.9, 95., 67.7, 99.3, 102.4, 102.8, 80.7, 31.17, 65.4, 89.5, 72.3, 54.3, 26.74, 0., 19.6, 39.1, 101.5, 145.5, 172.4, 157.3, {0} , 155.5, 133., 90., 68.1, 26.72, 58., 72.2, 63.2, 47., 25.517, 0., 18.7, 42.5, {0}, 101.3, {0}, 49.4, {0}, 75.8, {0}, 36.35, {0}, 148., 186.9, 203.1, 185., 188., 160., 135.2, 88., 14.69, 43.55, 46.62, 50.1, {0}, 0., {0}, 207., 0., 0., 0., 0. }; /* ********************************************************************** */ /* COMMON BLOCKS FOR AM1 */ /* ********************************************************************** */ /* ********************************************************************** */ /* COMMON BLOCKS FOR MNDO */ /* ********************************************************************** */ /* COMMON BLOCKS FOR MINDO/3 */ /* END OF MINDO/3 COMMON BLOCKS */ /* ELECTRIC FIELD OPTIONS FOR POLARIZABILITY */ /* NATORB IS THE NUMBER OF ATOMIC ORBITALS PER ATOM. */ /* ********************************************************************** */ /* VALENCE SHELLS ARE DEFINED AS * */ /* PQN VALENCE SHELLS * */ /* P-GROUP F-GROUP TRANSITION METALS * */ /* 1 1S * */ /* 2 2S 2P * */ /* 3 3S 3P OR 3S 3P 3D * */ /* 4 4S 4P 4S 4P 3D * */ /* 5 5S 5P 5S 5P 4D * */ /* 6 6S 6P 6S 4F 6S 6P 5D * */ /* 7 NOT ASSIGNED YET ****DO NOT USE**** * */ /* ********************************************************************** */ /* STANDARD ATOMIC MASSES */ /* CORE IS THE CHARGE ON THE ATOM AS SEEN BY THE ELECTRONS */ /* ENTHALPIES OF FORMATION OF GASEOUS ATOMS ARE TAKEN FROM \ANNUAL */ /* REPORTS,1974,71B,P 117\ THERE ARE SOME SIGNIFICANT DIFFERENCES */ /* BETWEEN THE VALUES REPORTED THERE AND THE VALUES PREVIOUSLY IN */ /* THE BLOCK DATA OF THIS PROGRAM. ONLY THE THIRD ROW ELEMENTS */ /* HAVE BEEN UPDATED. */ /* ALL THE OTHER ELEMENTS ARE TAKEN FROM CRC HANDBOOK 1981-1982 */ /* # DATA EHEAT(11) / 25.850D0/ */ /* # DATA EHEAT(19) / 21.420D0/ */ /* DATA NPQ/1,1, 2,2,2,2,2,2,2,2, 3,3,3,3,3,3,3,3, 4,4,4,4,4,4,4,4, */ /* +4,4,4,4,4,4,4,4,4,4, 5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5/ */ /* *** ONE CENTER REPULSION INTEGRALS */ /* GSS ::= (SS,SS) */ /* GPP ::= (PP,PP) */ /* GSP ::= (SS,PP) */ /* GP2 ::= (PP,P*P*) */ /* HSP ::= (SP,SP) */ /* *********************************************************************** */ /* THE MONOCENTRIC INTEGRALS HSP AND GSP FOR ALUMINIUM ARE ONLY */ /* ESTIMATES. A VALUE OF G1 FOR AL IS NEEDED TO RESOLVE OLEARIS */ /* INTEGRALS. */ /* OPTIMIZED MNDO PARAMETERS FOR H, BE, B, C, N, O, F */ /* CL */ /* ESTIMATED MNDO PARAMETERS FOR AL,SI, P, S */ /* ELEMENTS H, C, N, O WERE PARAMETERIZED BY WALTER THIEL */ /* ELEMENTS B,SI,P,S WERE .. MICHAEL MCKEE */ /* ELEMENTS BE,F,AL,CL WERE .. HENRY RZEPA */ /* ********************************************************************** */ /* START OF MINDO/3 PARAMETERS */ /* ********************************************************************** */ /* *** F03 IS THE ONE CENTER AVERAGED REPULSION INTEGRAL FOR USE IN THE */ /* TWO CENTER ELECTRONIC REPULSION INTEGRAL EVALUATION. */ /* *** USS AND UPP ARE THE ONE-CENTER CORE ELECTRON ATTRACTION AND KINETI */ /* ENERGY INTEGRALS FOR S AND P ELECTRONS RESPECTIVELY IN E.V. */ /* *** EISOL3 AND EHEAT3 ARE THE GS ELECTRONIC ENERGY OF THE NEUTRAL ATOM */ /* (IN E.V.) AND THE HEAT OF FORMATION IF THE FREE ATOM (IN KCAL/MOL) */ /* *** BETA3 AND ALP3 ARE THE BOND PARAMETERS USED IN THE */ /* RESONANCE INTEGRAL AND THE CORE CORE REPULSION INTEGRAL RESPECTIVE */ /* THAT IS ACCORDING TO THE FOLLOWING CONVENTION */ /* HERE IS THE */ /* BOND TYPE DESIGNATION */ /* H B C N O F SI P S CL */ /* ----------------------------------------- */ /* H 1 11 16 22 29 37 92 106 121 137 */ /* B 15 20 26 33 41 */ /* C 21 27 34 42 97 111 126 142 */ /* N 28 35 43 127 143 */ /* O 36 44 128 144 */ /* F 45 129 */ /* SI 105 */ /* P 120 151 */ /* S 136 152 */ /* CL 153 */ /* *** HERE COMES THE OPTIMIZED SLATER_S EXPONENTS FOR THE EVALUATION */ /* OF THE OVERLAP INTEGRALS AND MOLECULAR DIPOLE MOMENTS. */ /* ************************************************************ */ /* * */ /* DATA FOR THE SPARKLES * */ /* * */ /* ************************************************************ */ /* DATA FOR THE " ++ " SPARKLE */ /* DATA FOR THE " + " SPARKLE */ /* DATA FOR THE " -- " SPARKLE */ /* DATA FOR THE " - " SPARKLE */ /* ********************************************************************** */ /* START OF MNDO PARAMETERS */ /* ********************************************************************** */ /* DATA FOR ELEMENT 1 HYDROGEN */ /* DATA FOR ELEMENT 3 LITHIUM */ /* DATA FOR ELEMENT 4 BERYLLIUM */ /* DATA FOR ELEMENT 5 BORON */ /* DATA FOR ELEMENT 6 CARBON */ /* DATA FOR ELEMENT 7 NITROGEN */ /* DATA FOR ELEMENT 8 OXYGEN */ /* DATA FOR ELEMENT 9 FLUORINE */ /* DATA FOR THE SODIUM-LIKE SPARKLE */ /* DATA FOR ELEMENT 13 ALUMINUM */ /* DATA FOR ELEMENT 14 SILICON */ /* DATA FOR ELEMENT 15 PHOSPHORUS */ /* DATA FOR ELEMENT 16 SULFUR */ /* DATA FOR ELEMENT 17 CHLORINE */ /* DATA FOR THE POTASSIUM-LIKE SPARKLE */ /* DATA FOR THE POTASSIUM-LIKE SPARKLE */ /* DATA FOR ELEMENT 24 CHROMIUM */ /* DATA FOR ELEMENT 30 ZINC */ /* DATA FOR ELEMENT 30 */ /* DATA FOR ELEMENT 32 GERMANIUM */ /* DATA FOR ELEMENT 35 BROMINE */ /* DATA FOR ELEMENT 50 TIN */ /* DATA FOR ELEMENT 53 IODINE */ /* DATA FOR ELEMENT 80 MERCURY */ /* DATA FOR ELEMENT 82 LEAD */ /* START OF "OLD" ELEMENTS: THESE ARE OLD PARAMETERS WHICH */ /* CAN BE USED, IF DESIRED, BY SPECIFYING "YEAR" */ /* AS IN SI1978 OR S1983. */ /* DATA FOR ELEMENT 90 SILICON */ /* ********************************************************************** */ /* START OF AM1 PARAMETERS */ /* ********************************************************************** */ /* DATA FOR ELEMENT 1 AM1: HYDROGEN */ /* DATA FOR ELEMENT 3 AM1: LITHIUM * */ /* DATA FOR ELEMENT 4 AM1: BERYLLIUM * */ /* DATA FOR ELEMENT 5 AM1: BORON * */ /* DATA FOR ELEMENT 5 */ /* DATA FOR ELEMENT 6 AM1: CARBON */ /* DATA FOR ELEMENT 7 AM1: NITROGEN */ /* DATA FOR ELEMENT 8 AM1: OXYGEN */ /* DATA FOR ELEMENT 9 AM1: FLUORINE * */ /* DATA FOR THE SODIUM-LIKE SPARKLE */ /* DATA FOR ELEMENT 13 AM1: ALUMINUM * */ /* DATA FOR ELEMENT 14 AM1: SILICON * */ /* DATA FOR ELEMENT 15 PHOSPHORUS */ /* DATA FOR ELEMENT 16 AM1: SULFUR * */ /* DATA FOR ELEMENT 17 AM1: CHLORINE * */ /* DATA FOR ELEMENT 30 ZINC */ /* DATA FOR ELEMENT 35 AM1: BROMINE * */ /* DATA FOR ELEMENT 53 AM1: IODINE * */ /* START OF "OLD" ELEMENTS: THESE ARE OLD PARAMETERS WHICH */ /* CAN BE USED, IF DESIRED, BY SPECIFYING "YEAR" */ /* AS IN SI1978 OR S1983. */ /* DATA FOR ELEMENT 90 SILICON */ /* DATA FOR ELEMENT102 */ /* START OF MNDO-PM3 PARAMETER SET */ /* DATA FOR ELEMENT 1 HYDROGEN */ /* DATA FOR ELEMENT 6 CARBON */ /* DATA FOR ELEMENT 7 NITROGEN */ /* DATA FOR ELEMENT 8 OXYGEN */ /* DATA FOR ELEMENT 9 FLUORINE */ /* DATA FOR ELEMENT 13 ALUMINUM */ /* DATA FOR ELEMENT 14 SILICON */ /* DATA FOR ELEMENT 15 PHOSPHORUS */ /* DATA FOR ELEMENT 16 SULFUR */ /* DATA FOR ELEMENT 17 CHLORINE */ /* DATA FOR ELEMENT 35 BROMINE */ /* DATA FOR ELEMENT 53 IODINE */