-
Notifications
You must be signed in to change notification settings - Fork 5
/
BASIS_MOLOPT_AcPP1
352 lines (318 loc) · 54.3 KB
/
BASIS_MOLOPT_AcPP1
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
# Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lu, David C. Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu,
# Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
# J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
# https://doi.org/10.1021/acs.jctc.1c00026
# Supporting Information
# Norm-conserving Pseudopotentials and Basis sets To Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lua, c, David C. Cantub, Cong-Qiao Xuc, Manh-Thuong Nguyend, Han-Shi Hua,
# Vassiliki-Alexandra Glezakoud*, Rousseau Rogerd*, Jun Lia, c*
#a Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
#b Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States
#c Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
#d Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
# Richland, Washington 99352, USA
# AnBS-L MOLOPT basis sets for actinides:
Ac DZVP-MOLOPT-GTH-q11
1
7 0 3 7 3 2 2 1
2.86701219 0.119880112298402 -0.100721629332933 -0.0701974679823150 0.0689915148808992 0.0158157285137559 0.000229829973455238 0.0270133604303179 0.407564421792033
1.38180271 -0.423103736287135 0.528836920609574 0.220936414870438 -0.465056863832273 -0.0833245545325917 0.0176866522367583 -0.242405173743125 0.219569532105340
0.66598207 0.133267975097935 -0.564651072409035 0.0449845581744557 0.554641897523246 0.0739419036043130 -0.0697582658314334 0.171509333942653 0.633562054397296
0.32098079 0.125811253223722 -0.403070330454703 -0.155975107611308 0.613339679948380 -0.0411186754678386 0.151472810084549 0.835700399687788 0.508795221699645
0.15470186 0.115393149351883 0.0528757841055208 -0.326929094094968 0.282362464867753 0.226727706349818 -0.559044156955299 0.407879395365731 0.348034296710308
0.07456105 0.659667460125355 0.468368400784605 -0.444960926239916 -0.0802082560102816 0.564124149972762 -0.677545392534233 -0.0332150637897034 0.0648702301778186
0.03593590 0.569689762524463 0.0820081247247125 0.784241488929602 -0.0948006376094462 0.784861275228639 -0.447525164983927 -0.212674772379280 0.00842554531725697
Th DZVP-MOLOPT-GTH-q12
1
7 0 4 7 3 2 2 2 1
3.12381624 0.0607459158751584 0.00176098579436001 -0.143931634688977 0.0655755096242631 0.0163678683219262 0.0317543573565943 -0.0116833682264341 -0.126609378119301 -0.472890057942846 0.0124040649886054
1.45795293 -0.325055696666101 -0.131563107775794 0.597731791844254 -0.455387514058317 -0.0358917440208794 -0.287997214940304 0.0537027846111111 -0.188518917277346 -0.499440092781518 -0.00439104809863491
0.68045832 0.314528204022674 0.416997442845968 -0.349887200887846 0.602070718619697 -0.129386639361449 0.323563055763316 -0.0569953862801800 -0.0888294690003116 -0.678076755147094 -0.198510831495629
0.31758469 0.352195200880117 0.0746871802054702 -0.263770364659353 0.616359234263589 0.0358119377542955 0.823945631242824 -0.0791736345109112 0.675512090149248 -0.211600126203804 -0.752708338289304
0.14822367 0.106653452695684 -0.471283270240494 -0.194820680719085 0.206088362867265 0.435898615016454 0.301022564911004 0.676226291116057 0.553135564780301 -0.146941662985195 -0.316592203359514
0.06917921 -0.480500080213112 -0.485479467256898 -0.584932439058552 -0.0570522376408263 0.807714151504419 -0.0531052953829152 0.635243815269760 0.421988430497139 0.0240605829394704 -0.540254861451910
0.03228744 -0.652245345758765 0.587728484453213 -0.223390857104585 -0.0143818485228427 0.371497947710350 -0.197572907285290 0.355873390039133 0.0137926140334769 -0.0141818041405259 0.0417675300510816
Pa DZVP-MOLOPT-GTH-q13
1
7 0 4 7 3 2 2 2 1
3.42213883 0.0649999047477090 -0.00685131589533787 -0.138879464282128 0.0585439293004290 0.00820016671547773 0.0282634792119517 -0.0138929824728465 -0.123323111972252 -0.398010020133836 0.0114170597205959
1.56077540 -0.333922780304833 -0.103805946945966 0.577557656912483 -0.436147105543156 0.0127127711721552 -0.261880518213407 0.0616024012825526 -0.253168224270513 -0.606866488923713 -0.00406946738434494
0.71184133 0.304969609869488 0.411606073432881 -0.315529448057309 0.600783869513946 -0.212903259930615 0.329711181320743 -0.0827239261088695 -0.0681627886675625 -0.627674819002019 -0.216637101879506
0.32465791 0.379720670924877 0.103338617052796 -0.325953507401726 0.634407493963233 0.0807455597965563 0.833230806252666 -0.0937216024153859 0.700365622321832 -0.260304498716581 -0.826174949580921
0.14807058 0.130366142298203 -0.633698205548931 -0.181904961059761 0.206975849260101 0.417715575267299 0.313713809790067 0.690594727015549 0.572543704289009 -0.107087507658505 -0.329427031128071
0.06753230 -0.509148289504290 -0.382614830032653 -0.594177610633292 -0.00771089249621649 0.831883344181080 -0.0792759854750021 0.649491017585802 0.312555403691188 -0.00619764468570030 -0.399068206687856
0.03080026 -0.608973748647537 0.510990637400612 -0.234943988915643 0.00597698615567346 0.285319643649423 -0.151445349947413 0.285701738842692 -0.00647424794601863 -0.00779954723046119 0.0507819508274169
U DZVP-MOLOPT-GTH-q14
1
7 0 4 7 3 2 2 2 1
3.36010849 0.0613006353031370 0.00375189839477806 -0.140923593983843 0.0620470979528372 0.0114426864738372 0.0325212153458330 -0.0167976795166739 -0.109296149862864 -0.424202951223183 0.0140948548204714
1.56759792 -0.330872953833118 -0.154090219629165 0.587833526033396 -0.450726706428163 0.0189680956510364 -0.293160651526229 0.0677304670510084 -0.223988126277659 -0.608123057574745 -0.00436222820043446
0.73133449 0.331259943657412 0.462750972958819 -0.313597190336551 0.605811603201328 -0.270222371693577 0.366847995783915 -0.107371305194176 -0.0555424081352087 -0.624127930432511 -0.240139372855347
0.34119090 0.345931060732508 0.0490073074883817 -0.271611019989256 0.609050845835446 0.139546920515645 0.813343999589294 -0.0292525016768541 0.750947483482518 -0.224460570135283 -0.848780878108104
0.15917645 0.0885614117937268 -0.448482143794269 -0.218872226892249 0.234342104211661 0.365437254239881 0.262167616509569 0.725601133153905 0.509225379516164 -0.101201728393837 -0.330309215256308
0.07426090 -0.438479409394019 -0.475161541134324 -0.600530558709066 -0.00406778375200382 0.788649070200098 -0.0528555833673306 0.572377697587655 0.333454352695176 0.00865484613560270 -0.334214415412639
0.03464508 -0.676207479521132 0.576877131489909 -0.232238107801119 0.0105921523220597 0.389235224986987 -0.212996989253725 0.358654266156806 0.0193467409879212 -0.00181266006982592 0.0297145661678464
Np DZVP-MOLOPT-GTH-q15
1
7 0 4 7 3 2 2 2 1
3.37674781 0.0398009687957743 0.0228862132302780 -0.149767707534398 0.0633271112232308 0.0106561211758484 0.0263408088192791 -0.00696618219937208 -0.137603629073179 -0.421231655568284 0.0141567553129976
1.61435413 -0.267131360802493 -0.217072472520039 0.609685925329375 -0.462302634691549 0.0365439093302671 -0.266161472334484 0.00784660160803580 -0.274107335494964 -0.606321496879017 -0.00864546727619816
0.77178972 0.337947996570384 0.469910335989461 -0.292979791801871 0.591462859707273 -0.284408192133366 0.311701380140887 -0.00164064429195593 -0.0623296501499003 -0.593306903388255 -0.195796715634656
0.36897689 0.327204702208650 0.000528422798244031 -0.305820096582087 0.580387538160096 0.0625273370564397 0.816065214581021 -0.0648126281901657 0.604487745905645 -0.291046707512928 -0.812835151824828
0.17640031 -0.0468425261127684 -0.176122018051332 -0.227789423556870 0.306927126388656 0.384492312054641 0.265833464583063 0.713697132370506 0.567635726900883 -0.133156922242172 -0.361372631071713
0.08433339 -0.371730152500917 -0.590839451574081 -0.582787311906258 0.0171663270135497 0.667569220837315 0.0390810302771182 0.484797733057297 0.440516003200834 -0.0220393383210571 -0.412330420138995
0.04031807 -0.751935785086970 0.592814926464236 -0.186977388884635 0.0329999754605527 0.565924287782336 -0.305203685732707 0.501292425566937 0.142742152588206 0.000607315961998277 -0.00899724510517264
Pu DZVP-MOLOPT-GTH-q16
1
7 0 4 7 3 2 2 2 1
3.41889751 0.0197509017302511 0.0167324139138585 -0.170418910692889 0.0641044423079170 -0.0433863515716193 0.00887073889296389 0.00872882883854965 -0.0709165702573905 -0.428884576985426 0.0182101099355266
1.69365068 -0.207145855111608 -0.150310230092959 0.668028849645920 -0.490165119700355 0.189058282852452 -0.199778214826981 -0.0767229191015733 -0.208559612533125 -0.638549258815830 -0.0235390444889296
0.83899930 0.349062693724312 0.318424832206725 -0.297816733084768 0.617165062523020 -0.104379950836527 0.213010704732021 0.159430058921972 0.0101889733757331 -0.587455098705386 -0.116691902680363
0.41562279 0.327656741344374 -0.0269853028160707 -0.396917721546846 0.311741650004901 -0.525845606026779 0.798745872399330 -0.146831532812409 0.558307726860003 -0.243754485009739 -0.826579690929597
0.20589088 -0.126948266311787 0.0560234756613033 -0.138536419555557 0.469139035556136 0.300513544307184 0.319460844163194 0.710283132312713 0.651698976686068 -0.0530121173817917 -0.439899601455233
0.10199406 -0.439615645720496 -0.708223405962111 -0.461107410513338 0.0554518006756177 0.229918086444341 0.194166257484678 0.306361057064691 0.416169702043833 0.0191162872863999 -0.317373160363302
0.05052573 -0.719804844392297 0.608510688601535 -0.215972181454427 0.233209923197956 0.729242825046353 -0.369980647287897 0.590508876463328 0.204337020434392 0.0248476297370913 -0.0895875961994157
Am DZVP-MOLOPT-GTH-q17
1
7 0 4 7 3 2 2 2 1
3.37739604 0.0257023396464917 0.0256489928381786 -0.176310427131242 0.0704268525388081 -0.0309820857927170 0.0126833437831407 0.0159977546601070 -0.0708545526786687 -0.454767925848602 0.0209308037425771
1.72947189 -0.254757624082151 -0.166240990595893 0.663688443183095 -0.502379417120679 0.180551795849461 -0.178294240616561 -0.120650355911750 -0.222483332277667 -0.623126297764728 -0.0323239081139901
0.88561512 0.394134674200138 0.290915301695511 -0.262161830627980 0.599273071132139 -0.124179561225550 0.0847052283959131 0.181291446377064 0.0104565383430027 -0.568992881940454 -0.0686092723184545
0.45349922 0.344043956378715 -0.0839750667737667 -0.361452605243819 0.295884270512333 -0.484951190406908 0.767265186414057 -0.0631791587679078 0.449642115106602 -0.273761697588355 -0.764959487981331
0.23222451 -0.0822354353157649 0.226001009744581 -0.123085472522396 0.499870666022359 0.278566809307590 0.288390606815436 0.709968480949362 0.711276382134248 -0.0706788813741835 -0.557917289011734
0.11891580 -0.416290699681145 -0.701626865717596 -0.491379507379147 -0.0147707641106939 -0.0566246495090499 0.342942879360966 0.202748217285296 0.361917572180221 -0.00722475041126630 -0.241511188022265
0.06089352 -0.693302923633353 0.580229112083811 -0.269168383314251 0.214220461562738 0.796892163779006 -0.414005427439153 0.634954553710882 0.326029151329852 0.0339659034505511 -0.197604303090981
Cm DZVP-MOLOPT-GTH-q18
1
7 0 4 7 3 2 2 2 1
3.34796688 0.0196900658567736 0.0105783072167585 -0.162968555379922 0.0571343584921700 -0.00494799118024581 0.0121384702070161 0.00881070749292147 -0.0719560545635864 -0.465188830345515 0.0270285281509546
1.71682663 -0.247829960196463 -0.128542093533515 0.663622015900530 -0.482555615104435 0.130622997162296 -0.222864995590261 -0.0889930551345897 -0.231558833753399 -0.640258990849397 -0.0543344793507557
0.88038316 0.453241461821524 0.301462956605674 -0.370030683890232 0.642431378065550 -0.194850702526873 0.220234152819462 0.158045498973604 0.0147594329086089 -0.534605911124573 -0.0192000070249590
0.45145765 0.189890632882665 -0.158730002192092 -0.290958062638859 0.303145162071108 -0.344473692781282 0.804813039892554 -0.115570371947328 0.380242056244932 -0.282399106284708 -0.784880937586235
0.23150603 -0.0183149026034192 0.240650976962209 -0.110913258630786 0.468793236490366 0.261237511184282 0.271103026722817 0.694723510650212 0.776486027455088 -0.0858359847012929 -0.422270514609252
0.11871554 -0.385839690018162 -0.710544495301259 -0.469698498695289 -0.0237876665627342 0.0458249381583994 0.240866821710135 0.284363330119934 0.285867423180802 -0.0204915004105874 -0.300957000268989
0.06087695 -0.739931506907363 0.551818384334309 -0.280266548339181 0.197301107297798 0.869447678986523 -0.349918652165574 0.624631457089997 0.334290646079479 0.0180920827941373 -0.333201130016690
Bk DZVP-MOLOPT-GTH-q19
1
7 0 4 7 3 2 2 2 1
3.35233138 0.0278725704835813 0.0210323973246989 -0.150384736273349 0.0582154727682598 -0.0207038902401968 -0.00346908966381498 0.00755946063899116 -0.0740246233213196 -0.465783060509727 0.0271069924819708
1.71850765 -0.247919123009031 -0.157937592195063 0.652513069932929 -0.490295704246833 0.156906944097235 -0.211603234694988 -0.0888271786134091 -0.257921264891623 -0.652512096366283 -0.0526318571732499
0.88095961 0.380295251746282 0.295994526829370 -0.427315842480368 0.641651388853108 -0.160716412828012 0.365412419818240 0.177004732734681 0.0826901488437242 -0.521460023379276 -0.0260106525859123
0.45160686 0.302975548538450 -0.108416127361883 -0.195503640716631 0.298844151648368 -0.394951824848516 0.754258042021201 -0.134522503635632 0.391961779849717 -0.283811490114498 -0.828342060351698
0.23150750 -0.0641814871595390 0.222926163280039 -0.124210296612816 0.459532016402512 0.267898252434012 0.269324280195466 0.704124739633358 0.766457080436631 -0.0647354261864829 -0.386082938726239
0.11867783 -0.420810331394201 -0.713738436729245 -0.513756908353962 -0.0117252735984512 0.0807418603673179 0.193531305608072 0.289569153347380 0.323754760925050 -0.0137480211955714 -0.283390022314101
0.06083789 -0.721207299218485 0.562252530727827 -0.226751545151232 0.209498432442817 0.845485735448410 -0.377876529860316 0.602481256111335 0.274320391708323 0.0206131813120647 -0.283369079560139
Cf DZVP-MOLOPT-GTH-q20
1
7 0 4 7 3 2 2 2 1
3.30552435 0.0238614951119594 0.0280764205401829 -0.152231392687016 0.0596671663267193 -0.0149192071674110 0.000544772010658729 0.0115089983296586 -0.0406762281361256 -0.497361333723356 0.0242336332742326
1.74155552 -0.243698112896922 -0.171353793016167 0.657553182861034 -0.507981671982491 0.121269265998367 -0.173911757959319 -0.127144352216767 -0.228346946014155 -0.632338077651136 -0.0453713872068880
0.91755961 0.379968271082402 0.280918513911373 -0.441780150229469 0.649210055398474 -0.0947932733602471 0.156583260285370 0.217295064208673 0.129018093590963 -0.524390265077515 -0.0405968548918250
0.48342739 0.318319759964892 -0.153463256268459 -0.138545986633812 0.289489235578894 -0.388515868310464 0.761821642584865 -0.0639042822633477 0.285657705217460 -0.269710108459189 -0.681687678904160
0.25469957 -0.0512561170916205 0.335705286950380 -0.105379647365211 0.469182509307811 0.297239741903935 0.259787303142114 0.713047857034992 0.766736909863848 -0.0511357852798061 -0.566803043349667
0.13419155 -0.423910720552402 -0.691516569461832 -0.525793765418570 -0.0334958961198915 -0.147913388867292 0.365823694842339 0.168521495208416 0.294628052347470 -0.00404959078661080 -0.161839770172606
0.07070044 -0.715549448794057 0.525823358381151 -0.206205648343908 0.108915263157287 0.845524099600363 -0.404410005529914 0.628938958617057 0.416252261866586 0.0491965327491095 -0.428427556168412
Es DZVP-MOLOPT-GTH-q21
1
7 0 4 7 3 2 2 2 1
3.25808087 0.0264577883441659 0.0348064715928234 -0.144477457637011 0.0525907775293042 -0.0216320477805168 -0.00565130677774103 0.0104149433346203 0.0210911844908044 -0.516330435393605 0.0185639082504539
1.75825958 -0.252051914701180 -0.195520162801577 0.638893862085549 -0.496636328687714 0.150527021541463 -0.153078391862020 -0.155819592497149 -0.157381051019602 -0.622813935034334 -0.0309885605224014
0.94886434 0.359633147104927 0.285570757116467 -0.473429748224910 0.674925446291085 -0.0849719284029481 0.135559851532468 0.267203335789002 0.173212504945847 -0.505150248295940 -0.0452210525311536
0.51206520 0.322519589339470 -0.184863816417383 -0.0746862274144825 0.193269026041043 -0.419861361497155 0.721442386091758 -0.00674275335828883 0.138293078564817 -0.282905534215722 -0.385202009441554
0.27634168 0.0282690653114797 0.417466059370015 -0.0326562197255950 0.493907821856499 0.230090363978374 0.195430276888378 0.709973435140825 0.766331701493518 -0.0148440380487570 -0.726217794430521
0.14913086 -0.383721574814363 -0.661832957267834 -0.547269688391656 -0.0516505521483805 -0.328752772930586 0.475086432327422 0.134243882149774 0.188616269005127 -0.0182428239789715 0.00990176339396669
0.08048013 -0.744562653304280 0.482218118159215 -0.201634812558201 0.105340289728644 0.795204324368691 -0.416868525524656 0.618130243289739 0.550289419869967 0.0986925685026281 -0.566373753709986
Fm DZVP-MOLOPT-GTH-q22
1
7 0 4 7 3 2 2 2 1
3.28806918 0.0293114532647667 0.0258933309761249 -0.133047609795150 0.0358198662834713 -0.0103988232639360 -0.00289755439841127 0.00999466238700234 0.0141512864259876 -0.497641387999810 0.0155689416801955
1.77002336 -0.262478543068842 -0.151572092522669 0.625699247936882 -0.463059731380059 0.116517174759476 -0.160773103553683 -0.142598012067244 -0.149559418661159 -0.647409370882966 -0.0251946247767939
0.95283357 0.370972136581869 0.249903818347698 -0.520421607748302 0.695486740009113 -0.110849074739051 0.124293847737043 0.235151361922530 0.143165493901084 -0.485705161400654 -0.0505764215444066
0.51292646 0.310200017051237 -0.197912167005924 -0.00695908705962794 0.213841732468438 -0.337689799159451 0.747991282423609 -0.0168631727407355 0.160121878984356 -0.297084551946082 -0.323417887844561
0.27611701 0.0437973140344181 0.414106970583484 -0.0482928277829358 0.497096889519846 0.255468208790646 0.194432439953677 0.708634582920890 0.741294113305882 -0.0244560705201665 -0.743877003785736
0.14863846 -0.391376723692382 -0.683483753910157 -0.518414317561504 -0.0450548937375824 -0.278688658248549 0.467152948872542 0.135037799117308 0.244195927216765 -0.0215450409420573 -0.0437693693943199
0.08001460 -0.735736047691323 0.485900881827323 -0.220966296269260 0.0756787239588755 0.846795323968468 -0.378375267213093 0.635285136586262 0.567580596318790 0.0893483768840988 -0.580255960662896
Md DZVP-MOLOPT-GTH-q23
1
7 0 4 7 3 2 2 2 1
3.31525376 0.0399785257112254 0.0252964952944169 -0.126413408318191 0.0856545008423547 -0.00266719620630787 -0.00532566587024837 0.00913136828055691 0.0743852230975092 -0.493457367915072 0.0123530375131761
1.78620142 -0.281574514776322 -0.142138529048807 0.621492398340057 -0.506962420049722 0.105882647283462 -0.151204018704753 -0.126052567797880 -0.0471144074394628 -0.629540651407873 -0.0142072794872672
0.96237445 0.338443981132353 0.234257941997254 -0.538647473597335 0.581725425832495 -0.143894036738706 0.124521345680140 0.222044543265872 0.154334908973804 -0.503223578398180 -0.0778889002718678
0.51851072 0.367034843183117 -0.192027405670875 -0.000110858306966737 0.351968928975019 -0.349131237662807 0.704532822281383 -0.0590998987103772 0.209941841549206 -0.267995736941031 -0.293830847214406
0.27936461 0.0341089395994011 0.417337753383828 -0.0524234151452596 0.491382878425442 0.210090003280202 0.276026326748853 0.664318614735527 0.660960596604787 0.0250320121288308 -0.705526169579776
0.15051682 -0.399369102025343 -0.695519505468070 -0.502331540330814 -0.0315219629975917 -0.317018633344897 0.521862010981804 0.0931224320440987 0.292675708474562 0.0272154532352219 -0.152426411045531
0.08109586 -0.713582165011247 0.479048259658854 -0.229217244189711 0.175826749267746 0.837582839354757 -0.341623224099841 0.693714481475788 0.633896087415040 0.183726500197515 -0.621483162577507
No DZVP-MOLOPT-GTH-q24
1
7 0 4 7 3 2 2 2 1
3.29670349 0.0378662306079655 0.0203262350547931 -0.112724619905267 0.0527100910858133 -0.00497410565153800 -0.00921778398492578 0.00713660433779657 0.114956405838104 -0.486379958543511 0.0122375667496522
1.77484398 -0.285797265953882 -0.122178203376872 0.593469088498161 -0.452958365769257 0.160674251652008 -0.130937994038255 -0.122217726434069 0.0367967893222659 -0.622548940284195 -0.0184218636417902
0.95552152 0.369716401050844 0.222642170094911 -0.567138624538999 0.610701210625730 -0.221257219688654 0.0815089124385097 0.211967054192173 0.166769422343255 -0.486350387468149 -0.0446207163212809
0.51442346 0.340805284721277 -0.191103628221929 0.0841827040639445 0.279286977038198 -0.381828137786074 0.742521876594262 -0.0386230523301087 0.123946814694204 -0.288992411170323 -0.262513671528701
0.27694980 0.0239549710652626 0.402549539267944 -0.0769533187147190 0.511007134524504 0.133623769765588 0.211251665914880 0.674366850090024 0.654180066250766 0.0561991325876925 -0.655698507468266
0.14910127 -0.399319837033914 -0.707380849363008 -0.501981999295561 -0.0891641298220587 -0.312504218007815 0.543735454106473 0.0978452138510662 0.195894103138640 0.00356433828685290 -0.153155064251648
0.08027155 -0.709941856186380 0.485937650891115 -0.220106594810085 0.268355449716665 0.814798969648623 -0.290710033785365 0.688655058513120 0.689876879759328 0.229440608355955 -0.689354360567531
Lr DZVP-MOLOPT-GTH-q25
1
7 0 4 7 3 2 2 2 1
6.56153954 0.0480367881189553 0.0239139619469610 -0.0322881904291615 0.0344256657050377 -0.00798128666536551 0.0112489840393063 0.0104062996759140 0.000923186994720814 0.0140157353304366 -0.00367690745853911
3.22199744 -0.157224542182379 -0.0917669702060536 0.0569306722323582 -0.117795452464362 0.0398520029412896 -0.0637154521227482 -0.0520801396016083 0.262303253033679 -0.534492265350429 0.0215569206572492
1.58213898 -0.252749460061152 0.0171105434283490 0.296263281857035 -0.176776852839322 0.0447376736024046 -0.0954960762549027 0.0222953132195130 0.288576065736383 -0.604973935018029 -0.0553565244801403
0.77689812 0.862703488172357 0.125454664652699 -0.300511159388055 0.802601970823981 -0.343952571960166 0.535963014257658 0.114905454103421 0.164711801642245 -0.379774894070142 -0.0480688365557133
0.38149031 0.0203591950049537 0.349995842558628 0.107148842702000 0.417930169418832 0.00613900950283851 0.594990866957155 0.362767244481900 0.474290943699750 0.0749498390449716 -0.592520436249571
0.18732811 -0.121122907252760 -0.735959986472970 -0.543143978594591 0.120421499936542 -0.235055899365614 0.319663271955931 0.406499018741645 0.443899959276402 0.215891494170643 -0.523858595662359
0.09198614 -0.386972940622711 0.557531264169147 -0.714948408102703 0.346918090464807 0.907058059036526 -0.493192872096346 0.828635925907724 0.631498974453964 0.389451575421681 -0.607156096939046
# AnBS-M MOLOPT basis sets for actinides:
Ac DZVP-MOLOPT-GTH-q21
1
7 0 3 7 3 2 3 1
14.69972587 -0.172753083715818 0.0196190657028661 0.111761277469401 0.319364531106790 0.0520841523604323 0.913262365509884 -0.331864959092201 0.0270421909938725 0.0594908924851224
11.10132097 0.272916699128436 -0.0502457010061352 -0.176100581686071 0.834065898880837 -0.168967479916600 0.0635584970891555 -0.0701562995375392 -0.390680029295846 -0.0347576163725162
3.46104021 -0.264123575702283 0.320862299515074 0.163637105448548 0.188916597174469 0.138062725230675 -0.120414584146351 0.131557031467147 0.553180880217934 0.215068016996632
1.51778455 -0.00830115783873750 -0.811596762267246 0.0583094249104499 -0.365589465276813 -0.379579559641168 0.130222556861969 0.0434300440775673 0.703347492358052 0.419046376411472
0.59586359 0.355426659342403 0.437722581848620 -0.367152980994554 0.102236341755614 0.592034178857854 0.0157953250740756 -0.262104018379082 0.199706307354159 0.608696919266179
0.22838947 0.481215285345272 -0.202331190385842 -0.522068323555151 -0.150105158283076 0.674040584629566 -0.330182400147557 -0.801068236685737 0.0689143596796944 0.609466352726354
0.05284523 0.684066088853307 0.0539404556469240 0.720391743957685 0.00337737574409179 0.0275698194474411 -0.145549555612013 -0.394133841515348 0.0360451828057864 0.177306090327642
Th DZVP-MOLOPT-GTH-q22
1
7 0 4 7 3 2 3 2 1
15.65083738 0.0743175167600339 0.0514091294353502 -0.0574046523949939 0.0124487754131310 0.0424142005772883 0.156929260554165 -0.0410333154160107 -0.0618324030369884 -0.0436101971974184 -0.0451182391893735 0.00191703425235602
10.44981858 -0.129503338844791 -0.0884880858418599 0.103446710006165 -0.0202164843284761 -0.0822531587836197 -0.287181383806743 0.0811005323658966 0.109682000174669 0.0281907215745866 0.0279173393367984 -0.00527163575565700
3.69370707 -0.0216069715092787 -0.0327980548646716 -0.0339839582182695 -0.0217510574782545 0.139670969681699 0.463278939986790 -0.152415322160740 -0.170824729283408 -0.191557176555676 -0.187426040422515 0.00985852421499105
1.61813847 0.456864064266901 0.473771576805137 -0.105220447619207 0.113427476139605 -0.403282789509051 0.705500047553362 -0.208135561682218 -0.182607044193556 -0.371669422084798 -0.417203755257800 0.0343332759075644
0.62264623 -0.219585851118137 -0.682037309820982 -0.458126272399531 0.0741454138041532 0.665878291164933 0.105323350710310 0.300274105222369 -0.468353884709896 -0.570114556179658 -0.466682009838217 0.250274666554480
0.23841861 -0.273403619132524 -0.148266081784136 0.839978258786620 -0.208902961486350 0.591866772336879 0.102832772207069 0.855947566570042 -0.225573335553527 0.282718557094832 -0.610450853660187 0.735263319481970
0.06095865 -0.803459191576249 0.526150185486947 -0.241524481910325 -0.967966647773223 -0.124861084939511 0.398590992621570 0.319964612458210 0.807082090628273 0.646150704573603 -0.444471742168210 0.628842597799553
Pa DZVP-MOLOPT-GTH-q23
1
7 0 4 7 3 2 3 2 1
18.2985785 0.0177682595363701 0.0497250560199387 0.0535170962100834 0.0101732735671268 0.0215049677799955 0.0873268136796697 -0.0204144735606303 -0.0345546145406186 -0.0355281659117862 -0.0321476717271464 0.000708374472357367
9.1686871 -0.0275483546222680 -0.148820486353026 -0.221959974122910 -0.0246028992645369 -0.0688959366122752 -0.255379935093931 0.0693759383089824 0.0963024572217213 0.0226638057550551 0.0184824918937795 -0.00466926144596042
4.0074891 -0.139439848137972 0.109455712592552 0.537370977316773 -0.0176684685629859 0.140013728848555 0.491161037752030 -0.152574061731026 -0.180362583781508 -0.219843126075983 -0.188303521845046 0.00863408805363246
1.6986792 0.528361335720601 0.392999432608169 -0.562000356310638 0.120118510529702 -0.395922526409919 0.716264682175079 -0.199749046778770 -0.191390155742950 -0.460412171850064 -0.440535295774201 0.0434505437630948
0.6552132 -0.290416372671893 -0.655635179202321 -0.260903438621900 0.112516542354679 0.660748243647159 0.100343747667431 0.322807628144112 -0.458005172942265 -0.524769320167153 -0.439499690251363 0.228826554375246
0.2496921 0.0643320012949484 -0.406656863225845 -0.342138393275371 -0.205543907578579 0.609341726811313 0.107557571992331 0.862512895986316 -0.188569970288379 0.350192052402470 -0.610937108830468 0.759407736998979
0.0629137 -0.782199417585402 0.462302370726815 -0.397653666030059 -0.964179599583681 -0.102697680489924 0.388900189557845 0.288891747753604 0.821610363777698 0.583006363867958 -0.450212430810873 0.607415422896202
U DZVP-MOLOPT-GTH-q24
1
7 0 4 7 3 2 3 2 1
19.08978636 0.0175347549178284 0.0444420080735720 0.0480239929694140 0.00868435139342888 0.0167268952122398 0.0780605144894831 -0.0209275629451207 -0.0310890038296303 -0.0355423417599900 -0.0304446500872110 0.000681178918943916
8.83283639 -0.0335654827919500 -0.152640996761123 -0.223452755146060 -0.0225772179201467 -0.0630087936688894 -0.272621285211113 0.0849666578187524 0.102601811433983 0.0310554252071395 0.0246593491025110 -0.00561419755291983
4.24063536 -0.133681693664181 0.116730324474419 0.531789324103624 -0.0212665784912729 0.131473914605043 0.497951052758647 -0.173180621064370 -0.183991485698682 -0.235834496156873 -0.190774629067401 0.00962535858579351
1.77880400 0.539200044116460 0.394574804002898 -0.566696275595357 0.116590270695355 -0.397332134906918 0.700290823432483 -0.216873357735680 -0.171024251134266 -0.490617050979162 -0.438260236478327 0.0438658402084721
0.70559429 -0.256900676457443 -0.660083007937177 -0.252785775845133 0.157302803266213 0.644634595782697 0.0965344757318968 0.270356898911526 -0.462241968352600 -0.517787587133563 -0.414714908360579 0.220962483519958
0.26534434 0.0141145313785845 -0.391991974420588 -0.356973248917147 -0.267283433732275 0.625000948949216 0.142995102593376 0.871245382414339 -0.216352583847370 0.402599005012498 -0.657792168469953 0.800547808982269
0.05869981 -0.789785559742940 0.464804371798274 -0.390496426873002 -0.942965899079704 -0.120049735436382 0.389172453071599 0.288367394469512 0.815431237445428 0.520825650282043 -0.406594458511349 0.555202615021217
Np DZVP-MOLOPT-GTH-q25
1
7 0 4 7 3 2 3 2 1
20.22911409 0.0314125810096807 0.0259459269191301 -0.0414761709658457 0.00784940237090555 0.0138888689656470 0.0687806166458933 -0.0194228679015142 -0.0311248582472546 -0.0372295564113010 -0.0306154352802809 0.000995676092028620
8.49768170 -0.112470094209314 -0.0916543543564012 0.163082508214258 -0.0210283656461176 -0.0617297308836176 -0.285870633112056 0.0961682501307260 0.122411807179445 0.0348354865710114 0.0271697410243953 -0.00993336316755721
4.46822954 0.0170551671081245 0.00182057644344438 -0.118700851525530 -0.0285348312864004 0.126483885204299 0.505571872818620 -0.186893700315703 -0.212205894921308 -0.253769514738437 -0.195568132567222 0.0176657938182662
1.85447574 0.418835174111796 0.494539169808257 -0.175235159882369 0.124720233995677 -0.390793349166959 0.654815741711797 -0.210315255413379 -0.232803861620461 -0.537286603194877 -0.437231995869194 0.0416665420657119
0.73883334 -0.244223113078021 -0.693998060460381 -0.449000650297103 0.175166538001777 0.632934732220040 0.118793663434900 0.244921214535170 -0.338025525042207 -0.449521944808422 -0.437707879188941 0.325682506912503
0.27886581 -0.151697794953707 -0.171711835066689 0.841270913639801 -0.258387929702531 0.643359985353254 0.105534532069026 0.868767893221090 -0.314020083734058 0.451150106908785 -0.655678453895649 0.862827800624974
0.06580050 -0.853224938635280 0.485011052457417 -0.132469752174248 -0.941105298627473 -0.112962288708204 0.451565235362193 0.310593954176173 0.819724187924813 0.488587955841477 -0.383931458987939 0.383811473364484
Pu DZVP-MOLOPT-GTH-q26
1
7 0 4 7 3 2 3 2 1
19.81732743 0.0354904266925247 0.0264517163666890 -0.0531559872242963 0.0100779058263681 0.0181906202748818 0.0722866800260669 -0.0217929001055640 -0.0326606714670637 -0.0391455016426979 -0.0302500304618192 0.00103475271435743
8.64355568 -0.131055614022895 -0.0901652630751770 0.222539345740206 -0.0272231311101340 -0.0733043661887036 -0.297607462198840 0.105414378717321 0.127846732271596 0.0464419876472461 0.0337157662195776 -0.00976970121347839
4.55911405 0.0465298557075973 -0.00616857520052682 -0.210308433124798 -0.0253367213278079 0.124501950048401 0.516455262515063 -0.199879344643911 -0.218859148140751 -0.277477201158166 -0.199369411029247 0.0163599717118008
1.89370186 0.404433731427059 0.499975540754821 -0.158421332367195 0.115652280834733 -0.366282654532877 0.639797969296662 -0.215571742662057 -0.215497794987785 -0.560736431582366 -0.425267385687947 0.0464614398123442
0.76136275 -0.261766568783262 -0.682358003825016 -0.450788005256881 0.228427070695121 0.644367809278191 0.106055299414428 0.243528273001591 -0.349447284084513 -0.418399107820468 -0.440331370731585 0.308424808691477
0.28090699 -0.162002068740976 -0.171947083742106 0.809797666604753 -0.311651219236583 0.646541275384043 0.140172548714246 0.873636078151800 -0.288671673338181 0.464868712303818 -0.670730164962334 0.884537148081220
0.06008604 -0.849156509866798 0.495962392093680 -0.139074219413041 -0.914239863689390 -0.106800553579946 0.446364071909701 0.281858001155544 0.826320233248221 0.462310605020312 -0.365481875255833 0.346331256471518
Am DZVP-MOLOPT-GTH-q27
1
7 0 4 7 3 2 3 2 1
19.99422642 0.0328935795881491 0.0277545455368389 -0.0550935859305378 0.00635813942058598 0.0159731198290985 0.0716133147969511 -0.0199898575646710 -0.0330027617077066 -0.0386846634283326 -0.0303026141053354 0.000414381774135736
8.59229808 -0.130861194603581 -0.100822760357555 0.265073371954381 -0.0164776913674775 -0.0671297499318700 -0.327324668625207 0.109492963657499 0.142564904305905 0.0609509937250756 0.0437300564628040 -0.00590211484759571
4.81578474 0.0518573252063793 0.00758267646998245 -0.243093842216639 -0.0196570435423691 0.113753582871651 0.527500006886922 -0.192545539959808 -0.227285042617556 -0.288553155953421 -0.209736250783759 0.00671680910755546
1.97740171 0.378930619322116 0.488720920492077 -0.256432114714190 0.0683223281071729 -0.362646515332248 0.623301677004641 -0.196357417086604 -0.204185896551780 -0.560101289134993 -0.432837900026327 0.0529049940937889
0.79654626 -0.262344768610136 -0.707473804125383 -0.484943955634211 0.225503694840867 0.615494148781904 0.0870076139504214 0.232156688223915 -0.357572917656511 -0.405282996772470 -0.430431035726195 0.198273693199224
0.29685965 -0.127742908065145 -0.169944793448815 0.741240219692381 -0.276542891394251 0.682168002814281 0.128298469302517 0.880204738984308 -0.288685203735543 0.462077302732237 -0.666351875658125 0.834478884275201
0.06016917 -0.866240576025710 0.469849342601279 -0.131305199035852 -0.931292560210764 -0.0812394742096725 0.443777009904721 0.288659948526248 0.820998268289509 0.469086723436966 -0.369507499840922 0.511325213232612
Cm DZVP-MOLOPT-GTH-q28
1
7 0 4 7 3 2 3 2 1
19.43201393 0.0272791786034577 0.0379262221796328 -0.0289661879710410 0.000712486718919614 0.00816346803411158 0.0737918322568995 -0.0197994297546808 -0.0372572850311581 -0.0351076309546495 -0.0356226707551986 0.000513360577009831
8.55013901 -0.102051269763255 -0.174874391067013 0.0413512450712631 0.00134838119703906 -0.0389684344673879 -0.360109602579856 0.118104200145458 0.175200448139244 0.0805514296945206 0.0758367338329708 -0.00601500659314539
5.12233186 0.0102643662316756 0.129415991637090 0.222666148374207 -0.0249435554476438 0.0965884524932793 0.514043941128808 -0.183598769990586 -0.252479477818130 -0.250637393288800 -0.241620832837018 0.00666821305734013
2.07516427 0.356230612298696 0.385537339055802 -0.737839787638054 0.0916895654351408 -0.394640790018404 0.604456908736506 -0.210483831028768 -0.185605483596512 -0.483124131826607 -0.495083740773401 0.0357752051319449
0.83186888 -0.224766601844014 -0.677862008009172 -0.128504898825906 0.0297310391310703 0.609369394069261 0.0771301894362506 0.284080637450245 -0.386925100285926 -0.388581839480064 -0.444199538791344 0.155391509008765
0.31048558 0.0550837799968935 -0.494195302428075 -0.546704509806625 -0.251909626870610 0.652047318818365 0.156115801816881 0.878374706834098 -0.216375040247212 0.360989611726937 -0.548459886711484 0.582143766092989
0.06597995 -0.899044787693213 0.314431409815050 -0.296755688347756 -0.962614212478117 -0.191956693545352 0.452708849032155 0.235379469883769 0.820482921303209 0.644004305891372 -0.437458341212919 0.797246097711392
BK DZVP-MOLOPT-GTH-q29
1
7 0 4 7 3 2 3 2 1
20.00066117 0.0309090563543971 0.0369183270631417 -0.0374497087729883 0.00220401701160646 0.0149603804163800 0.0671117723667609 -0.0193264676823087 -0.0399121780827372 -0.0360624784505062 -0.0342561151928550 0.000450861533352702
8.53718028 -0.126878928134969 -0.202919995899008 0.0274005875720194 -0.00520112978284162 -0.0611950103782967 -0.354233929782660 0.124798158688049 0.201787392677208 0.0819122172004398 0.0730581108375718 -0.00503667628450823
5.18073285 0.0427850473671113 0.179600452337894 0.270417021985619 -0.0125305329475392 0.0929944117715838 0.521705730542523 -0.198558972558068 -0.300221266900230 -0.280705334297701 -0.256107313462548 0.00635633930400946
2.09037305 0.336205690669514 0.385990063326901 -0.740395189137567 0.0411372964375617 -0.346526394400285 0.571300163337267 -0.199236410053073 -0.197124447331151 -0.516160926683215 -0.476893461708270 0.0195492065356273
0.83584264 -0.147297913097115 -0.724261060273833 -0.128019928716775 0.141505418687137 0.645079686110609 0.00381087698243753 0.288965777871656 -0.447665937434492 -0.359532464062202 -0.433333873881253 0.123933024821853
0.30812937 0.00311427695365755 -0.407042989890445 -0.548104700165550 -0.292606977245881 0.660186897691697 0.173146995067143 0.878388824614042 -0.190454825120588 0.379891210996721 -0.570488163954267 0.409473488091392
0.05518679 -0.919986503808682 0.293219681938637 -0.244394068552587 -0.944709570446420 -0.123807567496677 0.491384963553295 0.223300126674922 0.769428474526138 0.610893914257182 -0.432707418146252 0.903617132417894
Cf DZVP-MOLOPT-GTH-q30
1
7 0 4 7 3 2 3 2 1
19.68592095 0.0310118492965392 0.0411947441161378 -0.0435310493220403 0.00252428572210756 0.0160199396518332 0.0665576061152278 -0.0188328351343861 -0.0406916244149829 -0.0366623431332182 -0.0355873802412068 0.000524264235116744
8.49437421 -0.140577804108964 -0.234860358880151 0.0498528439895086 -0.00249093526376019 -0.0641519272253617 -0.382545957887375 0.134399421233737 0.225844108646816 0.105755793195102 0.0964180750414508 -0.00632360252817534
5.43041459 0.0641190393398083 0.204090037987677 0.271633367181954 -0.0234546275221270 0.0853637511174335 0.526188847911997 -0.198772837736216 -0.314072169152312 -0.292540477469758 -0.272580189414521 0.00725477146167919
2.16134401 0.314882374312953 0.399804828903842 -0.773910602329948 0.0647660242634473 -0.327823600548397 0.528519715734490 -0.191128909512841 -0.203389513009871 -0.507170660155661 -0.479083198388272 0.0248939634791112
0.86555731 -0.165035752947952 -0.710932000139941 -0.223759984624782 0.116551716871878 0.630010375444455 0.0259456081443602 0.288715053037177 -0.376329454802308 -0.342902848437516 -0.430476926993746 0.138251919786356
0.31964405 0.00437993652530554 -0.371263187503930 -0.475186789260490 -0.252332957220931 0.683885992856642 0.166141000614658 0.883963908245967 -0.207201313445127 0.392338525056645 -0.564487845988895 0.475275298538984
0.06076609 -0.921280631372018 0.313665900034887 -0.216855757864057 -0.958116089921449 -0.127512682868378 0.514533647993986 0.201971893806581 0.789160164990844 0.610866346765402 -0.426215332420732 0.868497088852625
Es DZVP-MOLOPT-GTH-q31
1
7 0 4 7 3 2 3 2 1
19.78341856 0.0303477183516526 0.0504979325985288 0.0179772908370354 0.000618740748306082 0.0155851467892709 0.0610295293580039 -0.0172259070899064 -0.0349824873748819 -0.0340794206468821 -0.0377164578828277 0.000359025139213606
8.28904745 -0.188869149820111 -0.287603748961153 -0.0362872574561910 0.00909897142543187 -0.0681975484186872 -0.430322971074283 0.155588337525122 0.238398629869912 0.132990473671779 0.138288544739167 -0.00593519188705183
5.77067798 0.134076144155198 0.219402281896615 0.169807242554996 -0.0355239133792486 0.0821603956009273 0.549049843514277 -0.211078201017253 -0.306819428222691 -0.294969050846876 -0.311643319831798 0.00538559004249389
2.24618604 0.292510091421606 0.422969123631070 -0.639547711022601 0.0858250271417681 -0.308703577619121 0.466720883743668 -0.181732473384087 -0.176730205873753 -0.454156033975735 -0.498118628403896 0.0326293569023533
0.90356566 -0.210539670485763 -0.621967840584180 0.00437438094276526 0.0300314290931623 0.584669667509946 0.0619588671207840 0.275826866879839 -0.303639788180740 -0.325952574453366 -0.422883125648338 0.0962660854381344
0.33681866 0.0730839539212490 -0.428095204634851 -0.711439058509924 -0.152511288998988 0.731647374140808 0.170543552364501 0.884660696945117 -0.240207739981748 0.329134758400455 -0.501585597478717 0.472122240583275
0.07052727 -0.900111480347328 0.342905675934046 -0.233108576590332 -0.983426337946932 -0.126140667335167 0.508811771344399 0.198014719937564 0.816500895490356 0.687977407235695 -0.451433019266140 0.875616580374819
Fm DZVP-MOLOPT-GTH-q32
1
7 0 4 7 3 2 3 2 1
19.61795034 0.0312197465094561 0.0503228783349586 0.0226107491728595 -0.0000613842337701957 0.0165047436505241 0.0544470734687909 -0.0120980339118659 -0.0314631631115589 -0.0332062448465244 -0.0354630226221349 0.000641152295172876
8.15644830 -0.244124005131922 -0.344241019492110 -0.00382843386609378 0.0169578233367866 -0.0750293828270097 -0.477236240688102 0.149472543497197 0.269175208646162 0.187341242194421 0.187275404853655 -0.00946170945664697
6.12050418 0.193644371181684 0.285490210507090 0.133885327881610 -0.0426887406044899 0.0768079180787382 0.570412076778753 -0.189542904808508 -0.326019644331986 -0.340647274853102 -0.343545939317500 0.00901798379641465
2.31239140 0.279893699575297 0.379574241859162 -0.664126139711984 0.0930569437835005 -0.287269813047133 0.403136946453871 -0.152036792974256 -0.138185396393905 -0.436559202516923 -0.469845849526697 0.0316943102323233
0.92487882 -0.196582454875499 -0.596197168123486 -0.0415420179002372 0.00877542385537641 0.589848691632794 0.0478166177201999 0.300475349406269 -0.274473710749880 -0.310471946531814 -0.392176810471616 0.0832094843014822
0.34182633 0.0712637896031872 -0.390838529423892 -0.698222805210686 -0.161820765454625 0.732150509579943 0.168869659478332 0.897468566966368 -0.185330839301542 0.318034570169569 -0.493985897866703 0.448489642871899
0.07099458 -0.883100777216538 0.381023153727019 -0.226372396015425 -0.981309093457698 -0.147339525188641 0.500588015248911 0.150780081049576 0.831557229697026 0.677965547578187 -0.476515103707671 0.889245429341054
Md DZVP-MOLOPT-GTH-q33
1
7 0 4 7 3 2 3 2 1
18.80163651 0.0241995918797353 0.0485921928390107 0.0760225511748139 -0.000300410394616841 0.0196811069981525 0.0389478840170090 -0.00664534535868822 -0.0231391183893513 -0.0270988665193124 -0.0311559604350888 -0.00115643860938343
7.97770820 -0.339269386820882 -0.461692516000137 -0.0736945995240575 0.0478256032433555 -0.117532967266509 -0.542438673868809 0.165479863962637 0.315272054291284 0.307284162822593 0.327864973311776 0.0129167325569867
6.76943794 0.293084278846485 0.401760328445367 0.160437660721712 -0.0761204339782952 0.104322413545243 0.583770254792234 -0.188065161524934 -0.344271111606146 -0.410738887001641 -0.439812705949658 -0.0168747589554301
2.41595754 0.242311999835904 0.308142106752673 -0.710240270546977 0.0963143722800703 -0.257293539293148 0.264766879612906 -0.113171017917791 -0.0625440953360286 -0.323230997324299 -0.388031201783667 0.0330205787832948
0.96649740 -0.132705508447891 -0.472054174628178 0.00484032107824677 0.00664948997024918 0.556489599678719 0.0267287987191899 0.282179304481958 -0.224315213445217 -0.241876659154797 -0.313024863134876 0.0592992185438434
0.35735223 0.0988718683930933 -0.317819345310054 -0.649046838706107 -0.159723356697741 0.757448241740588 0.167277677578687 0.908932331237304 -0.191681168063163 0.298711794072922 -0.439971110227283 0.392660681362348
0.07092679 -0.843985050113829 0.451964179953293 -0.193191524883550 -0.978307761524766 -0.159081774054947 0.514449109635550 0.136429201733432 0.831008282547263 0.695646698851529 -0.505936055996173 0.916928512234707
No DZVP-MOLOPT-GTH-q34
1
7 0 4 7 3 2 3 2 1
18.74582176 -0.00951370158371805 0.0114770668842098 0.0423284877376071 0.00376698675258784 0.0176555574220461 0.0107914259518646 0.00229320492928202 -0.00346304386211774 -0.00618369697548255 -0.0102544601954780 -0.000101115607669966
7.59490086 -0.415772443750467 -0.540571000914086 -0.185904625920710 0.0386532902659781 -0.214694237700731 -0.635826304950546 0.169193442071687 0.238876773238766 0.427506072292498 0.520954833931809 0.0384518248882507
7.33543188 0.411347391574730 0.504857375326719 0.237316331608297 -0.0622961824597362 0.187538761119216 0.641919543059761 -0.178226276586075 -0.249518088374926 -0.451953046358552 -0.554828904994938 -0.0427057178706229
2.47313297 0.200667823348614 0.219396962569632 -0.765854866571852 0.0618108303619590 -0.226457490801999 0.0851626207858407 -0.0999307470399681 0.119152429165771 -0.0478723005797404 -0.141450644863532 0.0373906573445173
0.98774259 0.161739716242718 -0.277811943263956 0.0259961820297968 0.0510305675857629 0.539197864255618 0.0213228218744623 0.263290041894099 -0.171446780232683 -0.0539692182240289 -0.0960509986963579 -0.0143771220961229
0.36552780 0.265532743187611 -0.0876866996090183 -0.541353931113155 -0.129235905324700 0.751907468802849 0.210366720247020 0.923691995445306 -0.112890391359813 0.284219822514528 -0.282934572742904 0.253658894552470
0.06093574 -0.721734812172812 0.565479301293598 -0.164484561815165 -0.985639032207079 -0.105079517834942 0.362748209640679 0.0841962700543081 0.907926802015635 0.725915575492965 -0.558014105104175 0.964753891372069
Lr DZVP-MOLOPT-GTH-q35
1
7 0 4 7 3 2 3 2 1
18.47690265 -0.0307387898720935 0.000808115828520572 0.0732471894192942 0.00214921852913981 0.00126374976728622 0.00637813967868471 -0.000592789703351736 0.00542611337569728 -0.00103443163441460 -0.00474003850012845 0.00134099232012335
7.79575737 -0.411995907117589 -0.546260900263978 -0.188875862780971 0.0405274100731048 -0.157056865656885 -0.644037664577270 0.166131090755254 0.235819760236292 0.447976523784051 0.537047921105052 0.0415865718061940
7.70433163 0.404146244685150 0.514881676416815 0.261839955570748 -0.0567556789314288 0.199372231055952 0.638412665658917 -0.159264295469369 -0.262646079057763 -0.454383863003102 -0.548536778408650 -0.0512204939969484
2.61859759 0.195285881875678 0.195583338136391 -0.756656964639215 0.0568362903446542 -0.380006381162146 0.0538633943435225 -0.0872634910583517 0.136438405907735 0.0285896851006599 -0.0828799352169287 0.0473192517460492
1.07550482 0.187215699500752 -0.207965830854124 0.0457856072907080 0.0269883497348361 0.547339655771320 0.00360208834396420 0.245900102358498 -0.165560663785498 -0.0189230658417685 -0.0302811949957544 -0.0143082752328887
0.40701809 0.309813309524259 -0.0437600577337377 -0.534035933614557 -0.109501201038802 0.693749059705379 0.182708289248384 0.930701560062289 -0.139671210719966 0.290381328621921 -0.256149728086910 0.271457270859943
0.07126367 -0.704847310886942 0.594203385609277 -0.174871761597021 -0.989536484850873 -0.101533004606478 0.375908918510396 0.112906254740354 0.899912671334055 0.712288214562540 -0.580745854547312 0.958912056213207