/usr/share/mpqc/basis/sto-6g.kv is in libsc-data 2.3.1-18build1.
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1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 | %BASIS "STO-6G" SPHERICAL
basis:(
%Elements References
%-------- ----------
% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 51, 2657
% (1969).
%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart and J.A. Pople,
% J. Chem. Phys. 52, 2769 (1970).
%
%
% BASIS SET: (6S) -> [1S]
hydrogen: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
35.523221220 0.00916360
6.513143725 0.04936149
1.822142904 0.16853830
0.625955266 0.37056280
0.243076747 0.41649153
0.100112428 0.13033408
})
]
%
% BASIS SET: (6S) -> [1S]
helium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
65.984568240 0.00916360
12.098198360 0.04936149
3.384639924 0.16853830
1.162715163 0.37056280
0.451516322 0.41649153
0.185959356 0.13033408
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
lithium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
167.175846200 0.00916360
30.651508400 0.04936149
8.575187477 0.16853830
2.945808337 0.37056280
1.143943581 0.41649153
0.471139139 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
6.597563981 -0.01325279 0.00375970
1.305830092 -0.04699171 0.03767937
0.405851019 -0.03378537 0.17389674
0.156145516 0.25024179 0.41803643
0.067814104 0.59511725 0.42585955
0.031084166 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
beryllium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
312.870493700 0.00916360
57.364462530 0.04936149
16.048509400 0.16853830
5.513096119 0.37056280
2.140896553 0.41649153
0.881739428 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
13.633247440 -0.01325279 0.00375970
2.698375464 -0.04699171 0.03767937
0.838653083 -0.03378537 0.17389674
0.322660070 0.25024179 0.41803643
0.140131488 0.59511725 0.42585955
0.064232514 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
boron: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
1355.584234000 0.00916360
248.544885500 0.04936149
69.533902290 0.16853830
23.886772110 0.37056280
9.275932609 0.41649153
3.820341298 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
52.187761960 -0.01325279 0.00375970
10.329320060 -0.04699171 0.03767937
3.210344977 -0.03378537 0.17389674
1.235135428 0.25024179 0.41803643
5.364201581 0.59511725 0.42585955
0.245880606 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
carbon: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
742.737049100 0.00916360
136.180024900 0.04936149
38.098263520 0.16853830
13.087781770 0.37056280
5.082368648 0.41649153
2.093200076 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
30.497239500 -0.01325279 0.00375970
6.036199601 -0.04699171 0.03767937
1.876046337 -0.03378537 0.17389674
0.721782647 0.25024179 0.41803643
0.313470695 0.59511725 0.42585955
0.143686555 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
nitrogen: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
1027.828458000 0.00916360
188.451222600 0.04936149
52.721860970 0.16853830
18.111382170 0.37056280
7.033179691 0.41649153
2.896651794 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
39.198807870 -0.01325279 0.00375970
7.758467071 -0.04699171 0.03767937
2.411325783 -0.03378537 0.17389674
0.927723944 0.25024179 0.41803643
0.402911141 0.59511725 0.42585955
0.184683655 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
oxygen: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
1355.584234000 0.00916360
248.544885500 0.04936149
69.533902290 0.16853830
23.886772110 0.37056280
9.275932609 0.41649153
3.820341298 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
52.187761960 -0.01325279 0.00375970
10.329320060 -0.04699171 0.03767937
3.210344977 -0.03378537 0.17389674
1.235135428 0.25024179 0.41803643
0.536420158 0.59511725 0.42585955
0.245880606 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
fluorine: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
1728.626574000 0.00916360
316.941790000 0.04936149
88.668891390 0.16853830
30.460157310 0.37056280
11.828570440 0.41649153
4.871658522 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
67.032280910 -0.01325279 0.00375970
13.267437770 -0.04699171 0.03767937
4.123509771 -0.03378537 0.17389674
1.586462839 0.25024179 0.41803643
0.689001892 0.59511725 0.42585955
0.315819978 0.24070618 0.10170830
})
]
%
% BASIS SET: (12S,6P) -> [2S,1P]
neon: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
2146.955475000 0.00916360
393.641936200 0.04936149
110.126828300 0.16853830
37.831537770 0.37056280
14.691093180 0.41649153
6.050603466 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
85.504429190 -0.01325279 0.00375970
16.923557990 -0.04699171 0.03767937
5.259829210 -0.03378537 0.17389674
2.023645885 0.25024179 0.41803643
0.878870787 0.59511725 0.42585955
0.402850785 0.24070618 0.10170830
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
sodium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
2600.756771000 0.00916360
476.845907100 0.04936149
133.404301000 0.16853830
45.827977880 0.37056280
17.796344870 0.41649153
7.329517596 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
124.842404400 -0.01325279 0.00375970
24.709569920 -0.04699171 0.03767937
7.679715913 -0.03378537 0.17389674
2.954663523 0.25024179 0.41803643
1.283212382 0.59511725 0.42585955
0.588190122 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
9.433006047 -0.00794313 -0.00713936
2.526243756 -0.07100264 -0.01829277
0.947368250 -0.17850269 0.07621621
0.424059444 0.15106351 0.41450986
0.209845408 0.73549148 0.48896215
0.108147094 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
magnesium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
2600.756771000 0.00916360
476.845907100 0.04936149
133.404301000 0.16853830
45.827977880 0.37056280
17.796344870 0.41649153
7.329517596 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
124.842404400 -0.01325279 0.00375970
24.709569920 -0.04699171 0.03767937
7.679715913 -0.03378537 0.17389674
2.954663523 0.25024179 0.41803643
1.283212382 0.59511725 0.42585955
0.588190122 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
9.433006047 -0.00794313 -0.00713936
2.526243756 -0.07100264 -0.01829277
0.947368250 -0.17850269 0.07621621
0.424059444 0.15106351 0.41450986
0.209845408 0.73549148 0.48896215
0.108147094 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
aluminum: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
3644.586388000 0.00916360
668.230924800 0.04936149
186.946932100 0.16853830
64.221316750 0.37056280
24.939016600 0.41649153
10.271264260 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
195.964144100 -0.01325279 0.00375970
38.786418310 -0.04699171 0.03767937
12.054789900 -0.03378537 0.17389674
4.637912184 0.25024179 0.41803643
2.014248422 0.59511725 0.42585955
0.923277426 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.901677544 -0.00794313 -0.00713936
2.383949209 -0.07100264 -0.01829277
0.894006284 -0.17850269 0.07621621
0.400173646 0.15106351 0.41450986
0.198025544 0.73549148 0.48896215
0.102055544 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
silicon: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
4229.261737000 0.00916360
775.430510000 0.04936149
216.937512900 0.16853830
74.523890690 0.37056280
28.939807550 0.41649153
11.919010910 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
240.490484900 -0.01325279 0.00375970
47.599343180 -0.04699171 0.03767937
14.793840380 -0.03378537 0.17389674
5.691723632 0.25024179 0.41803643
2.471919452 0.59511725 0.42585955
1.133061545 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
9.433006047 -0.00794313 -0.00713936
2.526243756 -0.07100264 -0.01829277
0.947368251 -0.17850269 0.07621621
0.424059444 0.15106351 0.41450986
0.209845408 0.73549148 0.48896215
0.108147094 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
phosphorus: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
4857.412371000 0.00916360
890.601241000 0.04936149
249.158133100 0.16853830
85.592543350 0.37056280
33.238089270 0.41649153
13.689280690 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
290.664959000 -0.01325279 0.00375970
57.530181030 -0.04699171 0.03767937
17.880337380 -0.03378537 0.17389674
6.879210280 0.25024179 0.41803643
2.987645712 0.59511725 0.42585955
1.369456623 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
11.119396520 -0.00794313 -0.00713936
2.977874272 -0.07100264 -0.01829277
1.116734493 -0.17850269 0.07621621
0.499870887 0.15106351 0.41450986
0.247360628 0.73549148 0.48896215
0.127481146 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
sulfur: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
5529.038289000 0.00916360
1013.743118000 0.04936149
283.608792700 0.16853830
97.427274710 0.37056280
37.833861780 0.41649153
15.582073600 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
345.589679100 -0.01325279 0.00375970
68.401216550 -0.04699171 0.03767937
21.259047120 -0.03378537 0.17389674
8.179121699 0.25024179 0.41803643
3.552198128 0.59511725 0.42585955
1.628232301 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
12.944394420 -0.00794313 -0.00713936
3.466625105 -0.07100264 -0.01829277
1.300021248 -0.17850269 0.07621621
0.581913408 0.15106351 0.41450986
0.287959290 0.73549148 0.48896215
0.148404298 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
chlorine: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
6236.545525000 0.00916360
1143.463795000 0.04936149
319.899963500 0.16853830
109.894271400 0.37056280
42.675161410 0.41649153
17.575988140 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
403.972966000 -0.01325279 0.00375970
79.956792690 -0.04699171 0.03767937
24.850511570 -0.03378537 0.17389674
9.560887526 0.25024179 0.41803643
4.152299968 0.59511725 0.42585955
1.903302881 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
13.583528710 -0.00794313 -0.00713936
3.637791008 -0.07100264 -0.01829277
1.364210281 -0.17850269 0.07621621
0.610645599 0.15106351 0.41450986
0.302177387 0.73549148 0.48896215
0.155731816 0.27605931 0.10588165
})
]
%
% BASIS SET: (18S,12P) -> [3S,2P]
argon: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
6994.673814000 0.00916360
1282.465787000 0.04936149
358.787711700 0.16853830
123.253262400 0.37056280
47.862848560 0.41649153
19.712564190 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
468.299214800 -0.01325279 0.00375970
92.688636090 -0.04699171 0.03767937
28.807559010 -0.03378537 0.17389674
11.083306310 0.25024179 0.41803643
4.813487481 0.59511725 0.42585955
2.206373495 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
16.721909070 -0.00794313 -0.00713936
4.478277461 -0.07100264 -0.01829277
1.679401631 -0.17850269 0.07621621
0.751731041 0.15106351 0.41450986
0.371993383 0.73549148 0.48896215
0.191712575 0.27605931 0.10588165
})
]
%
% BASIS SET: (24S,18P) -> [4S,3P]
potassium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
8001.321412000 0.00916360
1467.033522000 0.04936149
410.423112800 0.16853830
140.991416300 0.37056280
54.751092790 0.41649153
22.549523560 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
543.346505100 -0.01325279 0.00375970
107.542453400 -0.04699171 0.03767937
33.424114350 -0.03378537 0.17389674
12.859461550 0.25024179 0.41803643
5.584872913 0.59511725 0.42585955
2.559955878 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
23.293749630 -0.00794313 -0.00713936
6.238275397 -0.07100264 -0.01829277
2.339419558 -0.17850269 0.07621621
1.047167197 0.15106351 0.41450986
0.518189681 0.73549148 0.48896215
0.267057110 0.27605931 0.10588165
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.791996035 0.00377506 -0.00705207
0.898368126 -0.05585965 -0.05259505
0.383841840 -0.31929460 -0.03773450
0.191408161 -0.02764780 0.38747730
0.103313726 0.90491990 0.57916720
0.057448480 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P) -> [4S,3P]
calcium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
8857.157042000 0.00916360
1623.950048000 0.04936149
454.322702100 0.16853830
156.072110000 0.37056280
60.607367460 0.41649153
24.961460870 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
617.569099900 -0.01325279 0.00375970
122.233041900 -0.04699171 0.03767937
37.989938320 -0.03378537 0.17389674
14.616098600 0.25024179 0.41803643
6.347781583 0.59511725 0.42585955
2.909652740 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
27.906605090 -0.00794313 -0.00713936
7.473639527 -0.07100264 -0.01829277
2.802694233 -0.17850269 0.07621621
1.254537458 0.15106351 0.41450986
0.620806655 0.73549148 0.48896215
0.319942364 0.27605931 0.10588165
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.525343962 0.00377506 -0.00705207
0.812568677 -0.05585965 -0.05259505
0.347182682 -0.31929460 -0.03773450
0.173127554 -0.02764780 0.38747730
0.093446656 0.90491990 0.57916720
0.051961812 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
scandium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
9765.965612000 0.00916360
1790.579105000 0.04936149
500.939507300 0.16853830
172.086240800 0.37056280
66.826123070 0.41649153
27.522687850 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
696.541940800 -0.01325279 0.00375970
137.863828100 -0.04699171 0.03767937
42.847975020 -0.03378537 0.17389674
16.485160430 0.25024179 0.41803643
7.159516407 0.59511725 0.42585955
3.281730201 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
28.135419240 -0.00794313 -0.00713936
8.101568293 -0.07100264 -0.01829277
3.186549647 -0.17850269 0.07621621
1.456361493 0.15106351 0.41450986
0.724781612 0.73549148 0.48896215
0.372220338 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
3.303913712 0.00663343
0.951358938 0.05958178
0.374193289 0.24019496
0.171019051 0.46481147
0.085110369 0.34340923
0.043709456 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.495285760 0.00377506 -0.00705207
1.124662528 -0.05585965 -0.05259505
0.480529664 -0.31929460 -0.03773450
0.239622912 -0.02764780 0.38747730
0.129337933 0.90491990 0.57916720
0.071919462 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
titanium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
10719.150490000 0.00916360
1965.344508000 0.04936149
549.832569200 0.16853830
188.882327200 0.37056280
73.348534900 0.41649153
30.208977240 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
780.265027700 -0.01325279 0.00375970
154.434812000 -0.04699171 0.03767937
47.998224460 -0.03378537 0.17389674
18.466647020 0.25024179 0.41803643
8.020077386 0.59511725 0.42585955
3.676188261 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
32.311730000 -0.00794313 -0.00713936
9.304133165 -0.07100264 -0.01829277
3.659548520 -0.17850269 0.07621621
1.672538054 0.15106351 0.41450986
0.832365338 0.73549148 0.48896215
0.427471258 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
9.857130992 0.00663343
2.838351873 0.05958178
1.116394855 0.24019496
0.510230393 0.46481147
0.253924323 0.34340923
0.130405899 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.945849940 0.00377506 -0.00705207
1.269638557 -0.05585965 -0.05259505
0.542472941 -0.31929460 -0.03773450
0.270511803 -0.02764780 0.38747730
0.146010401 0.90491990 0.57916720
0.081190331 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
vanadium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
11727.119580000 0.00916360
2150.154537000 0.04936149
601.535755600 0.16853830
206.643767100 0.37056280
80.245821780 0.41649153
33.049660870 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
868.738360600 -0.01325279 0.00375970
171.945993500 -0.04699171 0.03767937
53.440686630 -0.03378537 0.17389674
20.560558390 0.25024179 0.41803643
8.929464520 0.59511725 0.42585955
4.093026920 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
36.776928430 -0.00794313 -0.00713936
10.589882980 -0.07100264 -0.01829277
4.165266112 -0.17850269 0.07621621
1.903668182 0.15106351 0.41450986
0.947390947 0.73549148 0.48896215
0.486544046 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
17.755123070 0.00663343
5.112571484 0.05958178
2.010902367 0.24019496
0.919050728 0.46481147
0.457380308 0.34340923
0.234893173 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.945849940 0.00377506 -0.00705207
1.269638557 -0.05585965 -0.05259505
0.542472941 -0.31929460 -0.03773450
0.270511803 -0.02764780 0.38747730
0.146010401 0.90491990 0.57916720
0.081190331 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
chromium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
12780.375230000 0.00916360
2343.267809000 0.04936149
655.561889800 0.16853830
225.203202300 0.37056280
87.452993580 0.41649153
36.017972220 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
961.961939700 -0.01325279 0.00375970
190.397372700 -0.04699171 0.03767937
59.175361530 -0.03378537 0.17389674
22.766894530 0.25024179 0.41803643
9.887677808 0.59511725 0.42585955
4.532246179 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
41.318308000 -0.00794313 -0.00713936
11.897569080 -0.07100264 -0.01829277
4.679611797 -0.17850269 0.07621621
2.138741641 0.15106351 0.41450986
1.064379017 0.73549148 0.48896215
0.546624680 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
25.400543230 0.00663343
7.314063241 0.05958178
2.876804194 0.24019496
1.314797293 0.46481147
0.654329922 0.34340923
0.336039022 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.181372125 0.00377506 -0.00705207
1.345421481 -0.05585965 -0.05259505
0.574852381 -0.31929460 -0.03773450
0.286658269 -0.02764780 0.38747730
0.154725554 0.90491990 0.57916720
0.086036466 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
manganese: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
13867.594650000 0.00916360
2542.608299000 0.04936149
711.330175500 0.16853830
244.361113600 0.37056280
94.892571160 0.41649153
39.082001110 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1057.846193000 -0.01325279 0.00375970
209.375368700 -0.04699171 0.03767937
65.073708540 -0.03378537 0.17389674
25.036201230 0.25024179 0.41803643
10.873239250 0.59511725 0.42585955
4.984001099 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
46.124000670 -0.00794313 -0.00713936
13.281363900 -0.07100264 -0.01829277
5.223892945 -0.17850269 0.07621621
2.387496625 0.15106351 0.41450986
1.188175917 0.73549148 0.48896215
0.610202071 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
32.499861950 0.00663343
9.358305588 0.05958178
3.680855890 0.24019496
1.682276246 0.46481147
0.837211706 0.34340923
0.429960168 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.717154485 0.00377506 -0.00705207
1.196052239 -0.05585965 -0.05259505
0.511032035 -0.31929460 -0.03773450
0.254833351 -0.02764780 0.38747730
0.137547860 0.90491990 0.57916720
0.076484663 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
iron: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
15010.965990000 0.00916360
2752.244183000 0.04936149
769.978741200 0.16853830
264.508478800 0.37056280
102.716382600 0.41649153
42.304278730 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1160.471300000 -0.01325279 0.00375970
229.687555800 -0.04699171 0.03767937
71.386721150 -0.03378537 0.17389674
27.465044720 0.25024179 0.41803643
11.928087640 0.59511725 0.42585955
5.467515293 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
51.194006440 -0.00794313 -0.00713936
14.741267430 -0.07100264 -0.01829277
5.798109557 -0.17850269 0.07621621
2.649933133 0.15106351 0.41450986
1.318781646 0.73549148 0.48896215
0.677276219 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
38.397757500 0.00663343
11.056599230 0.05958178
4.348837299 0.24019496
1.987566453 0.46481147
0.989144265 0.34340923
0.507986966 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.280243765 0.00377506 -0.00705207
1.055469423 -0.05585965 -0.05259505
0.450965827 -0.31929460 -0.03773450
0.224880487 -0.02764780 0.38747730
0.121380619 0.90491990 0.57916720
0.067494730 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
cobalt: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
16150.719390000 0.00916360
2961.216722000 0.04936149
828.441726900 0.16853830
284.592092300 0.37056280
110.515437500 0.41649153
45.516360200 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1263.277841000 -0.01325279 0.00375970
250.035653200 -0.04699171 0.03767937
77.710894650 -0.03378537 0.17389674
29.898182230 0.25024179 0.41803643
12.984800910 0.59511725 0.42585955
5.951884302 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
56.777074510 -0.00794313 -0.00713936
16.348906790 -0.07100264 -0.01829277
6.430434366 -0.17850269 0.07621621
2.938927062 0.15106351 0.41450986
1.462604102 0.73549148 0.48896215
0.751137975 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
45.899826030 0.00663343
13.216813020 0.05958178
5.198503467 0.24019496
2.375892770 0.46481147
1.182401073 0.34340923
0.607236331 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.280243765 0.00377506 -0.00705207
1.055469423 -0.05585965 -0.05259505
0.450965827 -0.31929460 -0.03773450
0.224880487 -0.02764780 0.38747730
0.121380619 0.90491990 0.57916720
0.067494730 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
nickel: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
17420.877860000 0.00916360
3194.098886000 0.04936149
893.593764200 0.16853830
306.973575500 0.37056280
119.206822300 0.41649153
49.095952470 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1377.587853000 -0.01325279 0.00375970
272.660587800 -0.04699171 0.03767937
84.742707460 -0.03378537 0.17389674
32.603574070 0.25024179 0.41803643
14.159754440 0.59511725 0.42585955
6.490451468 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
61.866739930 -0.00794313 -0.00713936
17.814471300 -0.07100264 -0.01829277
7.006877582 -0.17850269 0.07621621
3.202381203 0.15106351 0.41450986
1.593716273 0.73549148 0.48896215
0.818472212 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
51.668022490 0.00663343
14.877759920 0.05958178
5.851795470 0.24019496
2.674469420 0.46481147
1.330992522 0.34340923
0.683547261 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.495285760 0.00377506 -0.00705207
1.124662528 -0.05585965 -0.05259505
0.480529664 -0.31929460 -0.03773450
0.239622912 -0.02764780 0.38747730
0.129337933 0.90491990 0.57916720
0.071919462 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
copper: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
18686.508130000 0.00916360
3426.150811000 0.04936149
958.513530500 0.16853830
329.275267400 0.37056280
127.867221900 0.41649153
52.662783260 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1494.364736000 -0.01325279 0.00375970
295.773780400 -0.04699171 0.03767937
91.926270510 -0.03378537 0.17389674
35.367349700 0.25024179 0.41803643
15.360064080 0.59511725 0.42585955
7.040641197 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
67.717670760 -0.00794313 -0.00713936
19.499241500 -0.07100264 -0.01829277
7.669539880 -0.17850269 0.07621621
3.505240396 0.15106351 0.41450986
1.744438999 0.73549148 0.48896215
0.895877685 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
57.777532350 0.00663343
16.636987710 0.05958178
6.543743805 0.24019496
2.990713326 0.46481147
1.488376365 0.34340923
0.764373632 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.495285760 0.00377506 -0.00705207
1.124662528 -0.05585965 -0.05259505
0.480529664 -0.31929460 -0.03773450
0.239622912 -0.02764780 0.38747730
0.129337933 0.90491990 0.57916720
0.071919462 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
zinc: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
20010.110840000 0.00916360
3668.831918000 0.04936149
1026.406959000 0.16853830
352.598492500 0.37056280
136.924312700 0.41649153
56.392993420 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1615.891864000 -0.01325279 0.00375970
319.827170700 -0.04699171 0.03767937
99.402046280 -0.03378537 0.17389674
38.243550100 0.25024179 0.41803643
16.609199870 0.59511725 0.42585955
7.613211526 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
73.549214990 -0.00794313 -0.00713936
21.178429330 -0.07100264 -0.01829277
8.330006498 -0.17850269 0.07621621
3.807096088 0.15106351 0.41450986
1.894662316 0.73549148 0.48896215
0.973026682 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
65.559477870 0.00663343
18.877791820 0.05958178
7.425108164 0.24019496
3.393526794 0.46481147
1.688842936 0.34340923
0.867325657 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.928899060 0.00377506 -0.00705207
1.585949893 -0.05585965 -0.05259505
0.677621909 -0.31929460 -0.03773450
0.337905747 -0.02764780 0.38747730
0.182386694 0.90491990 0.57916720
0.101417679 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
gallium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
21379.000110000 0.00916360
3919.816268000 0.04936149
1096.623335000 0.16853830
376.719712900 0.37056280
146.291288400 0.41649153
60.250831310 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1739.490009000 -0.01325279 0.00375970
344.290469300 -0.04699171 0.03767937
107.005221200 -0.03378537 0.17389674
41.168765560 0.25024179 0.41803643
17.879622940 0.59511725 0.42585955
8.195539368 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
75.546581010 -0.00794313 -0.00713936
21.753569050 -0.07100264 -0.01829277
8.556223350 -0.17850269 0.07621621
3.910484878 0.15106351 0.41450986
1.946115403 0.73549148 0.48896215
0.999451035 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
75.546581010 0.00663343
21.753569050 0.05958178
8.556223350 0.24019496
3.910484878 0.46481147
1.946115403 0.34340923
0.999451035 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.423721040 0.00377506 -0.00705207
1.423401012 -0.05585965 -0.05259505
0.608170356 -0.31929460 -0.03773450
0.303272748 -0.02764780 0.38747730
0.163693321 0.90491990 0.57916720
0.091023070 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
germanium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
22778.664930000 0.00916360
4176.443280000 0.04936149
1168.418325000 0.16853830
401.383229700 0.37056280
155.868853800 0.41649153
64.195401600 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1870.418666000 -0.01325279 0.00375970
370.204667500 -0.04699171 0.03767937
115.059334700 -0.03378537 0.17389674
44.267473320 0.25024179 0.41803643
19.225393830 0.59511725 0.42585955
8.812404632 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
85.018164380 -0.00794313 -0.00713936
24.480902840 -0.07100264 -0.01829277
9.628952013 -0.17850269 0.07621621
4.400758337 0.15106351 0.41450986
2.190107838 0.73549148 0.48896215
1.124756293 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
85.018164380 0.00663343
24.480902840 0.05958178
9.628952013 0.24019496
4.400758337 0.46481147
2.190107838 0.34340923
1.124756293 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
5.461384000 0.00377506 -0.00705207
1.757285200 -0.05585965 -0.05259505
0.750827600 -0.31929460 -0.03773450
0.374410800 -0.02764780 0.38747730
0.202090520 0.90491990 0.57916720
0.112374160 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
arsenic: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
24237.669880000 0.00916360
4443.950241000 0.04936149
1243.257133000 0.16853830
427.092380000 0.37056280
165.852469200 0.41649153
68.307205760 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2003.222475000 -0.01325279 0.00375970
396.490007000 -0.04699171 0.03767937
123.228798700 -0.03378537 0.17389674
47.410560570 0.25024179 0.41803643
20.590438760 0.59511725 0.42585955
9.438104600 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
95.048955630 -0.00794313 -0.00713936
27.369260030 -0.07100264 -0.01829277
10.765015210 -0.17850269 0.07621621
4.919977830 0.15106351 0.41450986
2.448505731 0.73549148 0.48896215
1.257459647 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
95.048955630 0.00663343
27.369260030 0.05958178
10.765015210 0.24019496
4.919977830 0.46481147
2.448505731 0.34340923
1.257459647 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
6.136411062 0.00377506 -0.00705207
1.974485651 -0.05585965 -0.05259505
0.843629891 -0.31929460 -0.03773450
0.420687975 -0.02764780 0.38747730
0.227068908 0.90491990 0.57916720
0.126263606 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
selenium: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
25726.540130000 0.00916360
4716.932971000 0.04936149
1319.627864000 0.16853830
453.327787100 0.37056280
176.040445400 0.41649153
72.503177010 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2137.610730000 -0.01325279 0.00375970
423.088949900 -0.04699171 0.03767937
131.495730300 -0.03378537 0.17389674
50.591147130 0.25024179 0.41803643
21.971769680 0.59511725 0.42585955
10.071269620 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
105.638954800 -0.00794313 -0.00713936
30.418640610 -0.07100264 -0.01829277
11.964412940 -0.17850269 0.07621621
5.468143358 0.15106351 0.41450986
2.721309082 0.73549148 0.48896215
1.397561098 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
105.638954800 0.00663343
30.418640610 0.05958178
11.964412940 0.24019496
5.468143358 0.46481147
2.721309082 0.34340923
1.397561098 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
6.728971226 0.00377506 -0.00705207
2.165151095 -0.05585965 -0.05259505
0.925094686 -0.31929460 -0.03773450
0.461311547 -0.02764780 0.38747730
0.248995730 0.90491990 0.57916720
0.138456203 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
bromine: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
27275.660770000 0.00916360
5000.962544000 0.04936149
1399.089103000 0.16853830
480.624867400 0.37056280
186.640700500 0.41649153
76.868947430 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2279.426398000 -0.01325279 0.00375970
451.157971700 -0.04699171 0.03767937
140.219561300 -0.03378537 0.17389674
53.947519390 0.25024179 0.41803643
23.429444440 0.59511725 0.42585955
10.739428620 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
116.788161800 -0.00794313 -0.00713936
33.629044590 -0.07100264 -0.01829277
13.227145200 -0.17850269 0.07621621
6.045254920 0.15106351 0.41450986
3.008517890 0.73549148 0.48896215
1.545060645 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
116.788161800 0.00663343
33.629044590 0.05958178
13.227145200 0.24019496
6.045254920 0.46481147
3.008517890 0.34340923
1.545060645 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
7.733865882 0.00377506 -0.00705207
2.488491572 -0.05585965 -0.05259505
1.063246964 -0.31929460 -0.03773450
0.530203134 -0.02764780 0.38747730
0.286180385 0.90491990 0.57916720
0.159133048 0.34062580 0.12218170
})
]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
krypton: "STO-6G": [
(type: [am = s]
{exp coef:0} = {
28853.736440000 0.00916360
5290.300991000 0.04936149
1480.035573000 0.16853830
508.432164700 0.37056280
197.439087800 0.41649153
81.316319640 0.13033408
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2425.796448000 -0.01325279 0.00375970
480.128424400 -0.04699171 0.03767937
149.223556400 -0.03378537 0.17389674
57.411680850 0.25024179 0.41803643
24.933932120 0.59511725 0.42585955
11.429045400 0.24070618 0.10170830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
128.496576600 -0.00794313 -0.00713936
37.000471970 -0.07100264 -0.01829277
14.553212000 -0.17850269 0.07621621
6.651312517 0.15106351 0.41450986
3.310132155 0.73549148 0.48896215
1.699958288 0.27605931 0.10588165
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
128.496576600 0.00663343
37.000471970 0.05958178
14.553212000 0.24019496
6.651312517 0.46481147
3.310132155 0.34340923
1.699958288 0.05389057
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.808666254 0.00377506 -0.00705207
2.834325299 -0.05585965 -0.05259505
1.211009836 -0.31929460 -0.03773450
0.603887179 -0.02764780 0.38747730
0.325951800 0.90491990 0.57916720
0.181248283 0.34062580 0.12218170
})
]
)
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