pyscf 2.7.0__py3-none-macosx_11_0_arm64.whl → 2.8.0__py3-none-macosx_11_0_arm64.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (213) hide show
  1. pyscf/__init__.py +1 -1
  2. pyscf/ao2mo/__init__.py +13 -2
  3. pyscf/ao2mo/_ao2mo.py +10 -1
  4. pyscf/ao2mo/incore.py +3 -0
  5. pyscf/ao2mo/nrr_outcore.py +2 -2
  6. pyscf/ao2mo/outcore.py +3 -3
  7. pyscf/ao2mo/r_outcore.py +2 -2
  8. pyscf/cc/ccsd.py +13 -5
  9. pyscf/cc/ccsd_rdm.py +6 -1
  10. pyscf/cc/gccsd.py +2 -2
  11. pyscf/cc/uccsd.py +6 -6
  12. pyscf/cc/uccsd_rdm.py +2 -2
  13. pyscf/df/addons.py +2 -2
  14. pyscf/df/autoaux.py +4 -0
  15. pyscf/df/df_jk.py +27 -25
  16. pyscf/df/grad/rhf.py +31 -1
  17. pyscf/df/incore.py +1 -1
  18. pyscf/df/outcore.py +6 -6
  19. pyscf/dft/gks.py +25 -21
  20. pyscf/dft/libxc.py +30 -10
  21. pyscf/dft/numint.py +33 -16
  22. pyscf/dft/radi.py +9 -2
  23. pyscf/dft/rks.py +28 -24
  24. pyscf/dft/roks.py +7 -1
  25. pyscf/dft/uks.py +34 -25
  26. pyscf/fci/direct_spin1.py +0 -1
  27. pyscf/grad/ccsd.py +3 -7
  28. pyscf/grad/ccsd_slow.py +2 -3
  29. pyscf/grad/mp2.py +12 -3
  30. pyscf/grad/uccsd.py +3 -7
  31. pyscf/grad/ump2.py +2 -4
  32. pyscf/gto/basis/__init__.py +10 -4
  33. pyscf/gto/basis/def2-mtzvp.dat +4719 -0
  34. pyscf/gto/basis/def2-mtzvpp.dat +4739 -0
  35. pyscf/gto/basis/dyall-basis/__init__.py +0 -0
  36. pyscf/gto/basis/dyall-basis/dyall_2zp.py +6492 -0
  37. pyscf/gto/basis/dyall-basis/dyall_3zp.py +8343 -0
  38. pyscf/gto/basis/dyall-basis/dyall_4zp.py +10055 -0
  39. pyscf/gto/basis/dyall-basis/dyall_aae2z.py +1818 -0
  40. pyscf/gto/basis/dyall-basis/dyall_aae3z.py +2521 -0
  41. pyscf/gto/basis/dyall-basis/dyall_aae4z.py +3351 -0
  42. pyscf/gto/basis/dyall-basis/dyall_acv2z.py +1790 -0
  43. pyscf/gto/basis/dyall-basis/dyall_acv3z.py +2417 -0
  44. pyscf/gto/basis/dyall-basis/dyall_acv4z.py +3085 -0
  45. pyscf/gto/basis/dyall-basis/dyall_ae2z.py +6619 -0
  46. pyscf/gto/basis/dyall-basis/dyall_ae3z.py +9027 -0
  47. pyscf/gto/basis/dyall-basis/dyall_ae4z.py +11839 -0
  48. pyscf/gto/basis/dyall-basis/dyall_av2z.py +1742 -0
  49. pyscf/gto/basis/dyall-basis/dyall_av3z.py +2318 -0
  50. pyscf/gto/basis/dyall-basis/dyall_av4z.py +2905 -0
  51. pyscf/gto/basis/dyall-basis/dyall_cv2z.py +6558 -0
  52. pyscf/gto/basis/dyall-basis/dyall_cv3z.py +8767 -0
  53. pyscf/gto/basis/dyall-basis/dyall_cv4z.py +11098 -0
  54. pyscf/gto/basis/dyall-basis/dyall_v2z.py +6472 -0
  55. pyscf/gto/basis/dyall-basis/dyall_v3z.py +8539 -0
  56. pyscf/gto/basis/dyall-basis/dyall_v4z.py +10658 -0
  57. pyscf/gto/basis/ma-def2-qzvp.dat +5959 -0
  58. pyscf/gto/basis/ma-def2-qzvpp.dat +6195 -0
  59. pyscf/gto/basis/ma-def2-svp.dat +3504 -0
  60. pyscf/gto/basis/ma-def2-svpp.dat +3504 -0
  61. pyscf/gto/basis/ma-def2-tzvp.dat +4347 -0
  62. pyscf/gto/basis/ma-def2-tzvpp.dat +4549 -0
  63. pyscf/gto/basis/parse_cp2k.py +8 -7
  64. pyscf/gto/basis/parse_nwchem.py +25 -10
  65. pyscf/gto/eval_gto.py +1 -1
  66. pyscf/gto/ft_ao.py +6 -6
  67. pyscf/gto/mole.py +25 -28
  68. pyscf/gto/moleintor.py +1 -1
  69. pyscf/gw/rpa.py +133 -244
  70. pyscf/gw/urpa.py +79 -130
  71. pyscf/lib/CMakeLists.txt +6 -2
  72. pyscf/lib/config.h +0 -1
  73. pyscf/lib/config.h.in +0 -1
  74. pyscf/lib/deps/include/xc.h +28 -18
  75. pyscf/lib/deps/include/xc_funcs.h +50 -2
  76. pyscf/lib/deps/include/xc_version.h +3 -3
  77. pyscf/lib/deps/lib/libcint.6.dylib +0 -0
  78. pyscf/lib/deps/lib/{libxc.12.dylib → libxc.15.dylib} +0 -0
  79. pyscf/lib/deps/lib/libxcfun.2.dylib +0 -0
  80. pyscf/lib/dft/libxc_itrf.c +6 -6
  81. pyscf/lib/dft/nr_numint_sparse.c +3 -3
  82. pyscf/lib/diis.py +1 -1
  83. pyscf/lib/exceptions.py +3 -0
  84. pyscf/lib/libagf2.dylib +0 -0
  85. pyscf/lib/libao2mo.dylib +0 -0
  86. pyscf/lib/libcc.dylib +0 -0
  87. pyscf/lib/libcgto.dylib +0 -0
  88. pyscf/lib/libcvhf.dylib +0 -0
  89. pyscf/lib/libdft.dylib +0 -0
  90. pyscf/lib/libfci.dylib +0 -0
  91. pyscf/lib/libmcscf.dylib +0 -0
  92. pyscf/lib/libmp.dylib +0 -0
  93. pyscf/lib/libnp_helper.dylib +0 -0
  94. pyscf/lib/libpbc.dylib +0 -0
  95. pyscf/lib/libri.dylib +0 -0
  96. pyscf/lib/libxc_itrf.dylib +0 -0
  97. pyscf/lib/libxcfun_itrf.dylib +0 -0
  98. pyscf/lib/linalg_helper.py +5 -6
  99. pyscf/lib/logger.py +2 -1
  100. pyscf/lib/mcscf/fci_contract.c +8 -1
  101. pyscf/lib/misc.py +16 -8
  102. pyscf/lib/mp/CMakeLists.txt +22 -0
  103. pyscf/lib/mp/mp2.c +518 -0
  104. pyscf/lib/mp/mp2.h +44 -0
  105. pyscf/lib/np_helper/CMakeLists.txt +1 -1
  106. pyscf/lib/np_helper/imatcopy.c +360 -0
  107. pyscf/lib/np_helper/np_helper.c +94 -0
  108. pyscf/lib/np_helper/np_helper.h +26 -0
  109. pyscf/lib/numpy_helper.py +194 -10
  110. pyscf/lib/pbc/nr_direct.c +2 -7
  111. pyscf/lib/vhf/fblas.h +3 -0
  112. pyscf/lib/vhf/nr_sr_vhf.c +8 -12
  113. pyscf/lib/vhf/rkb_screen.c +139 -0
  114. pyscf/mcscf/casci.py +5 -1
  115. pyscf/mcscf/chkfile.py +2 -3
  116. pyscf/mcscf/mc1step.py +10 -6
  117. pyscf/mcscf/umc1step.py +5 -3
  118. pyscf/mp/__init__.py +1 -0
  119. pyscf/mp/dfmp2.py +498 -59
  120. pyscf/mp/dfmp2_native.py +11 -1
  121. pyscf/mp/dfmp2_slow.py +133 -0
  122. pyscf/mp/dfump2.py +672 -0
  123. pyscf/mp/dfump2_native.py +9 -0
  124. pyscf/mp/dfump2_slow.py +161 -0
  125. pyscf/mp/gmp2.py +6 -47
  126. pyscf/mp/mp2.py +19 -5
  127. pyscf/mp/ump2.py +23 -18
  128. pyscf/pbc/df/aft.py +6 -7
  129. pyscf/pbc/df/df.py +1 -1
  130. pyscf/pbc/df/df_jk.py +4 -1
  131. pyscf/pbc/df/fft.py +3 -3
  132. pyscf/pbc/df/fft_jk.py +7 -7
  133. pyscf/pbc/df/incore.py +1 -1
  134. pyscf/pbc/df/mdf_jk.py +2 -1
  135. pyscf/pbc/df/outcore.py +10 -10
  136. pyscf/pbc/df/rsdf_builder.py +2 -2
  137. pyscf/pbc/df/rsdf_helper.py +5 -5
  138. pyscf/pbc/df/rsdf_jk.py +2 -1
  139. pyscf/pbc/dft/gen_grid.py +3 -2
  140. pyscf/pbc/dft/gks.py +14 -3
  141. pyscf/pbc/dft/kgks.py +15 -4
  142. pyscf/pbc/dft/krks.py +28 -10
  143. pyscf/pbc/dft/krks_ksymm.py +21 -9
  144. pyscf/pbc/dft/krkspu.py +1 -30
  145. pyscf/pbc/dft/krkspu_ksymm.py +0 -30
  146. pyscf/pbc/dft/kuks.py +30 -13
  147. pyscf/pbc/dft/kuks_ksymm.py +22 -10
  148. pyscf/pbc/dft/kukspu.py +0 -27
  149. pyscf/pbc/dft/kukspu_ksymm.py +0 -30
  150. pyscf/pbc/dft/multigrid/multigrid.py +17 -7
  151. pyscf/pbc/dft/multigrid/multigrid_pair.py +6 -1
  152. pyscf/pbc/dft/numint.py +26 -10
  153. pyscf/pbc/dft/rks.py +16 -24
  154. pyscf/pbc/dft/uks.py +21 -4
  155. pyscf/pbc/gto/_pbcintor.py +1 -0
  156. pyscf/pbc/gto/cell.py +157 -4
  157. pyscf/pbc/gto/eval_gto.py +1 -1
  158. pyscf/pbc/gto/neighborlist.py +4 -1
  159. pyscf/pbc/scf/_response_functions.py +141 -34
  160. pyscf/pbc/scf/hf.py +0 -8
  161. pyscf/pbc/scf/khf.py +32 -3
  162. pyscf/pbc/scf/khf_ksymm.py +15 -1
  163. pyscf/pbc/scf/kuhf.py +1 -1
  164. pyscf/pbc/scf/kuhf_ksymm.py +1 -1
  165. pyscf/pbc/scf/rsjk.py +1 -1
  166. pyscf/pbc/scf/stability.py +26 -14
  167. pyscf/pbc/tdscf/krhf.py +58 -56
  168. pyscf/pbc/tdscf/kuhf.py +273 -78
  169. pyscf/pbc/tdscf/rhf.py +17 -12
  170. pyscf/pbc/tdscf/uhf.py +46 -35
  171. pyscf/pbc/tools/k2gamma.py +13 -2
  172. pyscf/pbc/tools/lattice.py +3 -3
  173. pyscf/pbc/tools/pbc.py +48 -35
  174. pyscf/scf/_response_functions.py +85 -44
  175. pyscf/scf/_vhf.py +1 -0
  176. pyscf/scf/dhf.py +82 -28
  177. pyscf/scf/dispersion.py +1 -1
  178. pyscf/scf/hf.py +19 -3
  179. pyscf/scf/uhf.py +9 -3
  180. pyscf/solvent/__init__.py +2 -2
  181. pyscf/solvent/_attach_solvent.py +2 -0
  182. pyscf/solvent/cosmors.py +366 -0
  183. pyscf/solvent/pcm.py +4 -4
  184. pyscf/solvent/smd.py +5 -3
  185. pyscf/soscf/ciah.py +2 -10
  186. pyscf/soscf/newton_ah.py +4 -1
  187. pyscf/symm/geom.py +1 -5
  188. pyscf/tdscf/_lr_eig.py +554 -57
  189. pyscf/tdscf/dhf.py +58 -65
  190. pyscf/tdscf/ghf.py +63 -71
  191. pyscf/tdscf/gks.py +12 -10
  192. pyscf/tdscf/rhf.py +68 -68
  193. pyscf/tdscf/rks.py +12 -9
  194. pyscf/tdscf/uhf.py +59 -58
  195. pyscf/tdscf/uks.py +15 -13
  196. pyscf/tools/qcschema.py +265 -0
  197. pyscf/x2c/tdscf.py +37 -37
  198. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/METADATA +29 -26
  199. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/NOTICE +11 -0
  200. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/RECORD +203 -173
  201. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/WHEEL +1 -1
  202. pyscf/pbc/tdscf/kproxy.py +0 -189
  203. pyscf/pbc/tdscf/kproxy_supercell.py +0 -664
  204. pyscf/pbc/tdscf/krhf_slow.py +0 -300
  205. pyscf/pbc/tdscf/krhf_slow_gamma.py +0 -175
  206. pyscf/pbc/tdscf/krhf_slow_supercell.py +0 -250
  207. pyscf/pbc/tdscf/proxy.py +0 -39
  208. pyscf/pbc/tdscf/rhf_slow.py +0 -35
  209. pyscf/tdscf/common_slow.py +0 -799
  210. pyscf/tdscf/proxy.py +0 -258
  211. pyscf/tdscf/rhf_slow.py +0 -181
  212. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/LICENSE +0 -0
  213. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/top_level.txt +0 -0
pyscf/gto/basis/ma-def2-tzvpp.dat ADDED
@@ -0,0 +1,4549 @@
1
+ BASIS "ao basis" PRINT
2
+ #BASIS SET: (5s,2p,1d) -> [3s,2p,1d]
3
+ H S
4
+ 34.061341000 0.006025198
5
+ 5.123574600 0.045021094
6
+ 1.164662600 0.201897260
7
+ H S
8
+ 0.327230410 1.000000000
9
+ H S
10
+ 0.103072410 1.000000000
11
+ H P
12
+ 1.407000000 1.000000000
13
+ H P
14
+ 0.388000000 1.000000000
15
+ H D
16
+ 1.057000000 1.000000000
17
+ #BASIS SET: (6s,3p,1d) -> [4s,3p,1d]
18
+ He S
19
+ 98.078321616 0.007580306
20
+ 14.764404247 0.054848621
21
+ 3.318583147 0.220743822
22
+ He S
23
+ 0.874138696 1.000000000
24
+ He S
25
+ 0.244598972 1.000000000
26
+ He S
27
+ 0.081532991 1.000000000
28
+ He P
29
+ 3.044000000 1.000000000
30
+ He P
31
+ 0.758000000 1.000000000
32
+ He P
33
+ 0.252666667 1.000000000
34
+ He D
35
+ 1.965000000 1.000000000
36
+ #BASIS SET: (12s,4p,1d) -> [6s,4p,1d]
37
+ Li S
38
+ 6269.262801000 0.000205410
39
+ 940.316124310 0.001591655
40
+ 214.221075280 0.008286983
41
+ 60.759840184 0.033856374
42
+ 19.915152032 0.111032259
43
+ 7.317150980 0.274493833
44
+ Li S
45
+ 2.972467422 0.237924564
46
+ 1.263985231 0.307654119
47
+ Li S
48
+ 0.514274900 1.000000000
49
+ Li S
50
+ 0.077030886 1.000000000
51
+ Li S
52
+ 0.028938896 1.000000000
53
+ Li S
54
+ 0.009646299 1.000000000
55
+ Li P
56
+ 0.400000000 1.000000000
57
+ Li P
58
+ 0.060000000 1.000000000
59
+ Li P
60
+ 3.327000000 1.000000000
61
+ Li P
62
+ 0.020000000 1.000000000
63
+ Li D
64
+ 0.131900000 1.000000000
65
+ #BASIS SET: (12s,5p,1d) -> [6s,4p,1d]
66
+ Be S
67
+ 4700.236562600 0.000235844
68
+ 704.828456220 0.001824379
69
+ 160.431104780 0.009396615
70
+ 45.425347336 0.036908924
71
+ 14.798334125 0.108975613
72
+ 5.351245254 0.216942846
73
+ Be S
74
+ 2.154204482 0.446954089
75
+ 0.933637444 0.208669858
76
+ Be S
77
+ 0.187914330 1.000000000
78
+ Be S
79
+ 0.074648268 1.000000000
80
+ Be S
81
+ 0.032650485 1.000000000
82
+ Be S
83
+ 0.010883495 1.000000000
84
+ Be P
85
+ 0.716956944 -0.168778540
86
+ 0.195419329 -0.514034196
87
+ Be P
88
+ 3.631691715 1.000000000
89
+ Be P
90
+ 0.060515466 1.000000000
91
+ Be P
92
+ 0.020171822 1.000000000
93
+ Be D
94
+ 0.180000000 1.000000000
95
+ #BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f]
96
+ B S
97
+ 8564.866068700 0.000228372
98
+ 1284.151626300 0.001768258
99
+ 292.278716040 0.009140708
100
+ 82.775469176 0.036342639
101
+ 27.017939269 0.110634584
102
+ 9.814961966 0.233673443
103
+ B S
104
+ 3.931855906 0.418187780
105
+ 1.659559971 0.223254738
106
+ B S
107
+ 0.357629652 1.000000000
108
+ B S
109
+ 0.142462775 1.000000000
110
+ B S
111
+ 0.060560595 1.000000000
112
+ B S
113
+ 0.020186865 1.000000000
114
+ B P
115
+ 22.453875803 0.005026558
116
+ 5.104505833 0.032801739
117
+ 1.498608134 0.131512308
118
+ 0.509278313 0.331971678
119
+ B P
120
+ 0.181470778 1.000000000
121
+ B P
122
+ 0.064621894 1.000000000
123
+ B P
124
+ 0.021540631 1.000000000
125
+ B D
126
+ 0.661000000 1.000000000
127
+ B D
128
+ 0.199000000 1.000000000
129
+ B F
130
+ 0.490000000 1.000000000
131
+ #BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f]
132
+ C S
133
+ 13575.349682000 0.000222458
134
+ 2035.233368000 0.001723274
135
+ 463.225623590 0.008925572
136
+ 131.200195980 0.035727985
137
+ 42.853015891 0.110762599
138
+ 15.584185766 0.242956276
139
+ C S
140
+ 6.206713851 0.414402634
141
+ 2.576489653 0.237449687
142
+ C S
143
+ 0.576963394 1.000000000
144
+ C S
145
+ 0.229728314 1.000000000
146
+ C S
147
+ 0.095164440 1.000000000
148
+ C S
149
+ 0.031721480 1.000000000
150
+ C P
151
+ 34.697232244 0.005333366
152
+ 7.958262283 0.035864109
153
+ 2.378082688 0.142158733
154
+ 0.814332082 0.342704718
155
+ C P
156
+ 0.288875473 1.000000000
157
+ C P
158
+ 0.100568237 1.000000000
159
+ C P
160
+ 0.033522746 1.000000000
161
+ C D
162
+ 1.097000000 1.000000000
163
+ C D
164
+ 0.318000000 1.000000000
165
+ C F
166
+ 0.761000000 1.000000000
167
+ #BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f]
168
+ N S
169
+ 19730.800647000 0.000218880
170
+ 2957.895874500 0.001696071
171
+ 673.221335950 0.008795460
172
+ 190.682494940 0.035359383
173
+ 62.295441898 0.110957892
174
+ 22.654161182 0.249829726
175
+ N S
176
+ 8.979147743 0.406238961
177
+ 3.686300237 0.243382172
178
+ N S
179
+ 0.846600768 1.000000000
180
+ N S
181
+ 0.336471338 1.000000000
182
+ N S
183
+ 0.136476537 1.000000000
184
+ N S
185
+ 0.045492179 1.000000000
186
+ N P
187
+ 49.200380510 0.005555242
188
+ 11.346790537 0.038052380
189
+ 3.427397241 0.149536710
190
+ 1.178552513 0.349493052
191
+ N P
192
+ 0.416422050 1.000000000
193
+ N P
194
+ 0.142608260 1.000000000
195
+ N P
196
+ 0.047536087 1.000000000
197
+ N D
198
+ 1.654000000 1.000000000
199
+ N D
200
+ 0.469000000 1.000000000
201
+ N F
202
+ 1.093000000 1.000000000
203
+ #BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f]
204
+ O S
205
+ 27032.382631000 0.000217263
206
+ 4052.387139200 0.001683866
207
+ 922.327227100 0.008739562
208
+ 261.240709890 0.035239969
209
+ 85.354641351 0.111535191
210
+ 31.035035245 0.255889540
211
+ O S
212
+ 12.260860728 0.397687309
213
+ 4.998707601 0.246278494
214
+ O S
215
+ 1.170310816 1.000000000
216
+ O S
217
+ 0.464747410 1.000000000
218
+ O S
219
+ 0.185045364 1.000000000
220
+ O S
221
+ 0.061681788 1.000000000
222
+ O P
223
+ 63.274954801 0.006068510
224
+ 14.627049379 0.041912576
225
+ 4.450122346 0.161538411
226
+ 1.527579965 0.357069513
227
+ O P
228
+ 0.529351179 1.000000000
229
+ O P
230
+ 0.174784213 1.000000000
231
+ O P
232
+ 0.058261404 1.000000000
233
+ O D
234
+ 2.314000000 1.000000000
235
+ O D
236
+ 0.645000000 1.000000000
237
+ O F
238
+ 1.428000000 1.000000000
239
+ #BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f]
240
+ F S
241
+ 35479.100441000 0.000215450
242
+ 5318.472898300 0.001670069
243
+ 1210.481097500 0.008673321
244
+ 342.855181400 0.035049933
245
+ 112.019431810 0.111653201
246
+ 40.714740248 0.259885066
247
+ F S
248
+ 16.039678111 0.394229669
249
+ 6.503818674 0.249982386
250
+ F S
251
+ 1.544047751 1.000000000
252
+ F S
253
+ 0.612234529 1.000000000
254
+ F S
255
+ 0.240279797 1.000000000
256
+ F S
257
+ 0.080093266 1.000000000
258
+ F P
259
+ 80.233900483 0.006368600
260
+ 18.594010743 0.044303144
261
+ 5.686790265 0.168672487
262
+ 1.951100629 0.361663463
263
+ F P
264
+ 0.669702113 1.000000000
265
+ F P
266
+ 0.216513004 1.000000000
267
+ F P
268
+ 0.072171001 1.000000000
269
+ F D
270
+ 3.107000000 1.000000000
271
+ F D
272
+ 0.855000000 1.000000000
273
+ F F
274
+ 1.917000000 1.000000000
275
+ #BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f]
276
+ Ne S
277
+ 45069.464022000 0.000216872
278
+ 6755.976865600 0.001681274
279
+ 1537.650286400 0.008735606
280
+ 435.516976670 0.035361267
281
+ 142.286556380 0.113215215
282
+ 51.692153804 0.266546531
283
+ Ne S
284
+ 20.315870490 0.396319600
285
+ 8.202194265 0.255828113
286
+ Ne S
287
+ 1.968127628 1.000000000
288
+ Ne S
289
+ 0.779047560 1.000000000
290
+ Ne S
291
+ 0.302295020 1.000000000
292
+ Ne S
293
+ 0.100765007 1.000000000
294
+ Ne P
295
+ 99.782996032 0.006556923
296
+ 23.176124101 0.045888009
297
+ 7.116394587 0.173312878
298
+ 2.441871143 0.364752675
299
+ Ne P
300
+ 0.833896058 1.000000000
301
+ Ne P
302
+ 0.266073113 1.000000000
303
+ Ne P
304
+ 0.088691038 1.000000000
305
+ Ne D
306
+ 4.014000000 1.000000000
307
+ Ne D
308
+ 1.096000000 1.000000000
309
+ Ne F
310
+ 2.544000000 1.000000000
311
+ #BASIS SET: (15s,9p,3d) -> [6s,5p,3d]
312
+ Na S
313
+ 26041.109927000 0.000618063
314
+ 3906.126854800 0.004774860
315
+ 888.974549930 0.024471685
316
+ 251.454979610 0.094755395
317
+ 81.650143512 0.268674969
318
+ 28.904158401 0.479254754
319
+ 10.625782932 0.332485915
320
+ Na S
321
+ 53.769410179 0.019527732
322
+ 16.308243025 0.092648011
323
+ 2.373038413 -0.399386702
324
+ Na S
325
+ 0.957307726 1.642859539
326
+ 0.408064610 0.556925970
327
+ Na S
328
+ 0.049967582 1.000000000
329
+ Na S
330
+ 0.019268616 1.000000000
331
+ Na S
332
+ 0.006422872 1.000000000
333
+ Na P
334
+ 138.079799890 0.005795189
335
+ 32.232700393 0.041620846
336
+ 9.981607536 0.162819169
337
+ 3.482203393 0.360117846
338
+ 1.229913462 0.448589799
339
+ Na P
340
+ 0.417439594 1.000000000
341
+ Na P
342
+ 0.030000000 1.000000000
343
+ Na P
344
+ 0.091000000 1.000000000
345
+ Na P
346
+ 0.010000000 1.000000000
347
+ Na D
348
+ 2.609000000 1.000000000
349
+ Na D
350
+ 0.430000000 1.000000000
351
+ Na D
352
+ 0.100000000 1.000000000
353
+ #BASIS SET: (15s,9p,3d) -> [6s,5p,3d]
354
+ Mg S
355
+ 31438.349555000 0.000609123
356
+ 4715.515335400 0.004706620
357
+ 1073.162924700 0.024135821
358
+ 303.572387680 0.093628960
359
+ 98.626251042 0.266467421
360
+ 34.943808417 0.478909299
361
+ 12.859785199 0.336984903
362
+ Mg S
363
+ 64.876913004 0.019180889
364
+ 19.725520777 0.090913704
365
+ 2.895180434 -0.395637561
366
+ Mg S
367
+ 1.196045471 1.682760337
368
+ 0.543294512 0.521410920
369
+ Mg S
370
+ 0.100991041 1.000000000
371
+ Mg S
372
+ 0.036865728 1.000000000
373
+ Mg S
374
+ 0.012288576 1.000000000
375
+ Mg P
376
+ 179.871896120 0.005379955
377
+ 42.120069376 0.039318014
378
+ 13.120503032 0.157401295
379
+ 4.625750361 0.359190941
380
+ 1.669521102 0.455333793
381
+ Mg P
382
+ 0.585510121 1.000000000
383
+ Mg P
384
+ 0.189147962 1.000000000
385
+ Mg P
386
+ 0.053768755 1.000000000
387
+ Mg P
388
+ 0.017922918 1.000000000
389
+ Mg D
390
+ 3.444000000 1.000000000
391
+ Mg D
392
+ 0.290000000 1.000000000
393
+ Mg D
394
+ 0.070000000 1.000000000
395
+ #BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f]
396
+ Al S
397
+ 37792.550772000 0.000570479
398
+ 5668.068216500 0.004409302
399
+ 1289.858284100 0.022630967
400
+ 364.865960280 0.088025644
401
+ 118.576315150 0.252237016
402
+ 42.024867605 0.459605472
403
+ 15.499501629 0.332778860
404
+ Al S
405
+ 75.208026598 0.019250560
406
+ 23.031408972 0.087906744
407
+ 3.634879765 -0.342467045
408
+ Al S
409
+ 1.606504996 1.510626606
410
+ 0.761033946 0.580710165
411
+ Al S
412
+ 0.165567088 1.000000000
413
+ Al S
414
+ 0.060041577 1.000000000
415
+ Al S
416
+ 0.020013859 1.000000000
417
+ Al P
418
+ 452.523031920 0.002311081
419
+ 107.081950490 0.018568642
420
+ 34.131021255 0.087216237
421
+ 12.587037428 0.269021015
422
+ 4.981191970 0.521283243
423
+ Al P
424
+ 2.007035090 1.000000000
425
+ Al P
426
+ 0.800837144 1.000000000
427
+ Al P
428
+ 0.201789275 1.000000000
429
+ Al P
430
+ 0.057895550 1.000000000
431
+ Al P
432
+ 0.019298517 1.000000000
433
+ Al D
434
+ 1.570000000 1.000000000
435
+ Al D
436
+ 0.333000000 1.000000000
437
+ Al D
438
+ 0.111000000 1.000000000
439
+ Al F
440
+ 0.244000000 1.000000000
441
+ #BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f]
442
+ Si S
443
+ 44773.358078000 0.000559148
444
+ 6717.199210400 0.004320604
445
+ 1528.896032500 0.022187096
446
+ 432.547465850 0.086489249
447
+ 140.615052260 0.249398897
448
+ 49.857636724 0.460171974
449
+ 18.434974885 0.342502366
450
+ Si S
451
+ 86.533886111 0.021300063
452
+ 26.624606846 0.094676139
453
+ 4.495305716 -0.326162649
454
+ Si S
455
+ 2.103504571 1.398080385
456
+ 1.010609492 0.638657867
457
+ Si S
458
+ 0.237017515 1.000000000
459
+ Si S
460
+ 0.085703405 1.000000000
461
+ Si S
462
+ 0.028567802 1.000000000
463
+ Si P
464
+ 394.475036280 0.002628569
465
+ 93.137683104 0.020556258
466
+ 29.519608742 0.092070263
467
+ 10.781663791 0.255658897
468
+ 4.162657478 0.421117072
469
+ Si P
470
+ 1.624797299 1.000000000
471
+ Si P
472
+ 0.543066605 1.000000000
473
+ Si P
474
+ 0.205820740 1.000000000
475
+ Si P
476
+ 0.070053487 1.000000000
477
+ Si P
478
+ 0.023351162 1.000000000
479
+ Si D
480
+ 2.303000000 1.000000000
481
+ Si D
482
+ 0.476000000 1.000000000
483
+ Si D
484
+ 0.160000000 1.000000000
485
+ Si F
486
+ 0.336000000 1.000000000
487
+ #BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f]
488
+ P S
489
+ 52426.999233000 0.000552072
490
+ 7863.266055200 0.004267860
491
+ 1789.522733300 0.021931529
492
+ 506.273001650 0.085667168
493
+ 164.606985460 0.248406866
494
+ 58.391918722 0.463367540
495
+ 21.643663201 0.353505582
496
+ P S
497
+ 99.013837620 0.021895680
498
+ 30.550439817 0.095650470
499
+ 5.453708766 -0.294542702
500
+ P S
501
+ 2.650336256 1.329438120
502
+ 1.272668887 0.661093965
503
+ P S
504
+ 0.316450052 1.000000000
505
+ P S
506
+ 0.114174669 1.000000000
507
+ P S
508
+ 0.038058223 1.000000000
509
+ P P
510
+ 472.272192480 0.002571062
511
+ 111.588827560 0.020250298
512
+ 35.445936418 0.091580717
513
+ 12.990776875 0.257494540
514
+ 5.048622166 0.428628998
515
+ P P
516
+ 1.993404957 1.000000000
517
+ P P
518
+ 0.665272844 1.000000000
519
+ P P
520
+ 0.255168321 1.000000000
521
+ P P
522
+ 0.090357762 1.000000000
523
+ P P
524
+ 0.030119254 1.000000000
525
+ P D
526
+ 3.120000000 1.000000000
527
+ P D
528
+ 0.648000000 1.000000000
529
+ P D
530
+ 0.218000000 1.000000000
531
+ P F
532
+ 0.452000000 1.000000000
533
+ #BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f]
534
+ S S
535
+ 60700.928104000 0.000546959
536
+ 9102.610685400 0.004229722
537
+ 2071.416600900 0.021747824
538
+ 586.024768210 0.085100054
539
+ 190.553950210 0.247991285
540
+ 67.630384260 0.467036404
541
+ 25.127306905 0.364345876
542
+ S S
543
+ 112.574630100 0.021670040
544
+ 34.795554217 0.093602302
545
+ 6.511555622 -0.260680014
546
+ S S
547
+ 3.239903226 1.284208943
548
+ 1.547716088 0.660364166
549
+ S S
550
+ 0.405410301 1.000000000
551
+ S S
552
+ 0.145506511 1.000000000
553
+ S S
554
+ 0.048502170 1.000000000
555
+ S P
556
+ 564.367160270 0.002479680
557
+ 133.426243790 0.019677930
558
+ 42.468271189 0.089980008
559
+ 15.616527580 0.257058806
560
+ 6.109398847 0.435151673
561
+ S P
562
+ 2.440416020 1.000000000
563
+ S P
564
+ 0.838822013 1.000000000
565
+ S P
566
+ 0.312887469 1.000000000
567
+ S P
568
+ 0.107701090 1.000000000
569
+ S P
570
+ 0.035900363 1.000000000
571
+ S D
572
+ 3.756000000 1.000000000
573
+ S D
574
+ 0.812000000 1.000000000
575
+ S D
576
+ 0.273000000 1.000000000
577
+ S F
578
+ 0.557000000 1.000000000
579
+ #BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f]
580
+ Cl S
581
+ 69507.990945000 0.000543149
582
+ 10426.156880000 0.004199046
583
+ 2373.233406100 0.021592142
584
+ 671.564200710 0.084598850
585
+ 218.419997900 0.247572497
586
+ 77.572249714 0.470169302
587
+ 28.888815277 0.374363707
588
+ Cl S
589
+ 127.105271850 0.025182167
590
+ 39.339582961 0.107861125
591
+ 7.674067999 -0.274088216
592
+ Cl S
593
+ 3.874562763 1.321387501
594
+ 1.838583257 0.686369554
595
+ Cl S
596
+ 0.502290575 1.000000000
597
+ Cl S
598
+ 0.179627234 1.000000000
599
+ Cl S
600
+ 0.059875745 1.000000000
601
+ Cl P
602
+ 666.504232840 0.002363266
603
+ 157.642416900 0.018879300
604
+ 50.262520978 0.087206341
605
+ 18.536078105 0.252856130
606
+ 7.294053278 0.435071548
607
+ Cl P
608
+ 2.943324899 1.000000000
609
+ Cl P
610
+ 1.040497082 1.000000000
611
+ Cl P
612
+ 0.384564151 1.000000000
613
+ Cl P
614
+ 0.130696427 1.000000000
615
+ Cl P
616
+ 0.043565476 1.000000000
617
+ Cl D
618
+ 4.610000000 1.000000000
619
+ Cl D
620
+ 1.011000000 1.000000000
621
+ Cl D
622
+ 0.339000000 1.000000000
623
+ Cl F
624
+ 0.706000000 1.000000000
625
+ #BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f]
626
+ Ar S
627
+ 79111.422998000 0.000510293
628
+ 11864.746009000 0.003946304
629
+ 2700.164297300 0.020307074
630
+ 763.959434850 0.079691825
631
+ 248.451505610 0.234206238
632
+ 88.283581000 0.448338495
633
+ 32.948607069 0.364081674
634
+ Ar S
635
+ 142.553580000 0.026387407
636
+ 44.163688009 0.112264340
637
+ 8.952499500 -0.261789220
638
+ Ar S
639
+ 4.554692094 1.300248500
640
+ 2.144407900 0.671972370
641
+ Ar S
642
+ 0.607087770 1.000000000
643
+ Ar S
644
+ 0.216514320 1.000000000
645
+ Ar S
646
+ 0.072171440 1.000000000
647
+ Ar P
648
+ 776.775419980 0.002202801
649
+ 183.801070180 0.017694180
650
+ 58.694003175 0.082431294
651
+ 21.701591695 0.242072789
652
+ 8.582148963 0.422635583
653
+ Ar P
654
+ 3.492267916 1.000000000
655
+ Ar P
656
+ 1.263742700 1.000000000
657
+ Ar P
658
+ 0.466078700 1.000000000
659
+ Ar P
660
+ 0.157660030 1.000000000
661
+ Ar P
662
+ 0.052553343 1.000000000
663
+ Ar D
664
+ 5.551000000 1.000000000
665
+ Ar D
666
+ 1.235000000 1.000000000
667
+ Ar D
668
+ 0.412000000 1.000000000
669
+ Ar F
670
+ 0.890000000 1.000000000
671
+ #BASIS SET: (18s,12p,3d) -> [7s,5p,3d]
672
+ K S
673
+ 153976.183250000 0.000236626
674
+ 23082.497672000 0.001834293
675
+ 5253.234474500 0.009531053
676
+ 1486.955013300 0.038638407
677
+ 484.063337260 0.124807685
678
+ 173.566539800 0.292788610
679
+ 67.116381464 0.406334259
680
+ 26.339502054 0.200772159
681
+ K S
682
+ 172.876935670 -0.024200961
683
+ 53.058649063 -0.115530950
684
+ 7.921275396 0.574555452
685
+ 3.210888047 0.570231851
686
+ K S
687
+ 4.566207089 -0.226157635
688
+ 0.702099073 0.755283920
689
+ K S
690
+ 0.282589426 1.000000000
691
+ K S
692
+ 0.035805825 1.000000000
693
+ K S
694
+ 0.015819213 1.000000000
695
+ K S
696
+ 0.005273071 1.000000000
697
+ K P
698
+ 728.184498730 0.002615069
699
+ 172.132650610 0.020673631
700
+ 54.829847075 0.093205604
701
+ 20.166266494 0.254365182
702
+ 7.861072881 0.391311328
703
+ 3.110521313 0.224813459
704
+ K P
705
+ 11.757337492 -0.025777289
706
+ 1.513961741 0.573594286
707
+ 0.583285918 1.079832000
708
+ K P
709
+ 0.215704781 1.000000000
710
+ K P
711
+ 0.041737000 1.000000000
712
+ K P
713
+ 0.013912333 1.000000000
714
+ K D
715
+ 0.930000000 1.000000000
716
+ K D
717
+ 0.180000000 1.000000000
718
+ K D
719
+ 0.054000000 1.000000000
720
+ #BASIS SET: (18s,13p,4d) -> [7s,6p,3d]
721
+ Ca S
722
+ 172517.326850000 0.000233175
723
+ 25861.519275000 0.001807652
724
+ 5885.661866800 0.009394384
725
+ 1665.973003100 0.038108409
726
+ 542.367181480 0.123312039
727
+ 194.578034920 0.290044710
728
+ 75.303597636 0.405871512
729
+ 29.574062589 0.203984107
730
+ Ca S
731
+ 191.200746600 -0.024419760
732
+ 58.840299883 -0.115470274
733
+ 8.964254085 0.563566367
734
+ 3.685696054 0.567096827
735
+ Ca S
736
+ 5.246428973 -0.228253343
737
+ 0.848626215 0.726252192
738
+ Ca S
739
+ 0.367433005 1.000000000
740
+ Ca S
741
+ 0.066821583 1.000000000
742
+ Ca S
743
+ 0.026759730 1.000000000
744
+ Ca S
745
+ 0.008919910 1.000000000
746
+ Ca P
747
+ 836.972620580 0.002525835
748
+ 197.930401420 0.020076507
749
+ 63.135558054 0.091302987
750
+ 23.282687170 0.252470299
751
+ 9.117644493 0.394263263
752
+ 3.633612014 0.230115595
753
+ Ca P
754
+ 13.494163120 -0.026495022
755
+ 1.813925979 0.550881082
756
+ 0.719818260 1.028061662
757
+ Ca P
758
+ 0.276295770 1.000000000
759
+ Ca P
760
+ 0.074979000 1.000000000
761
+ Ca P
762
+ 0.026927000 1.000000000
763
+ Ca P
764
+ 0.008975667 1.000000000
765
+ Ca D
766
+ 5.497909388 0.073770011
767
+ 1.317712803 0.260528532
768
+ Ca D
769
+ 0.321886826 1.000000000
770
+ Ca D
771
+ 0.070528615 1.000000000
772
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
773
+ Sc S
774
+ 191612.918740000 0.000230765
775
+ 28723.850363000 0.001789033
776
+ 6537.011649000 0.009299040
777
+ 1850.309717100 0.037739438
778
+ 602.388551560 0.122271484
779
+ 216.173247660 0.288148215
780
+ 83.712517880 0.405175431
781
+ 32.908707189 0.205660196
782
+ Sc S
783
+ 211.343932340 -0.024527991
784
+ 65.128920139 -0.115701581
785
+ 10.034311535 0.559952833
786
+ 4.159688460 0.560877651
787
+ Sc S
788
+ 6.000904161 -0.228404943
789
+ 0.982557842 0.719489704
790
+ Sc S
791
+ 0.424831928 1.000000000
792
+ Sc S
793
+ 0.077185462 1.000000000
794
+ Sc S
795
+ 0.030147220 1.000000000
796
+ Sc S
797
+ 0.010049073 1.000000000
798
+ Sc P
799
+ 947.341228230 0.002473721
800
+ 224.096997320 0.019742967
801
+ 71.560334882 0.090357148
802
+ 26.444824490 0.252016025
803
+ 10.393798285 0.396755359
804
+ 4.160630456 0.232086245
805
+ Sc P
806
+ 15.565737135 -0.027129424
807
+ 2.112154487 0.551092566
808
+ 0.841847090 1.009063581
809
+ Sc P
810
+ 0.322975427 1.000000000
811
+ Sc P
812
+ 0.123900000 1.000000000
813
+ Sc P
814
+ 0.047530000 1.000000000
815
+ Sc P
816
+ 0.015843333 1.000000000
817
+ Sc D
818
+ 30.989390993 0.011902837
819
+ 8.690546507 0.067655857
820
+ 2.952025634 0.213325397
821
+ 1.076191075 0.383910756
822
+ Sc D
823
+ 0.383389151 1.000000000
824
+ Sc D
825
+ 0.125346861 1.000000000
826
+ Sc D
827
+ 0.041000000 1.000000000
828
+ Sc F
829
+ 0.442000000 1.000000000
830
+ Sc F
831
+ 0.110000000 1.000000000
832
+ Sc G
833
+ 0.247000000 1.000000000
834
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
835
+ Ti S
836
+ 211575.690250000 0.000233182
837
+ 31714.945058000 0.001807969
838
+ 7217.547654300 0.009398431
839
+ 2042.939424700 0.038156854
840
+ 665.128962080 0.123747572
841
+ 238.749422640 0.292085511
842
+ 92.508691001 0.412268009
843
+ 36.403919209 0.210905341
844
+ Ti S
845
+ 232.726246070 -0.024920141
846
+ 71.791209711 -0.117464901
847
+ 11.158534615 0.565033423
848
+ 4.654813542 0.562111018
849
+ Ti S
850
+ 6.803462917 -0.230114255
851
+ 1.120107640 0.721031867
852
+ Ti S
853
+ 0.480801188 1.000000000
854
+ Ti S
855
+ 0.085157275 1.000000000
856
+ Ti S
857
+ 0.032657477 1.000000000
858
+ Ti S
859
+ 0.010885826 1.000000000
860
+ Ti P
861
+ 1063.147473200 0.002469084
862
+ 251.565070610 0.019773346
863
+ 80.408554854 0.090987977
864
+ 29.768193269 0.255599004
865
+ 11.736830556 0.404893868
866
+ 4.714237523 0.236934026
867
+ Ti P
868
+ 17.796803704 -0.027878640
869
+ 2.427269868 0.556729147
870
+ 0.968234455 1.005544735
871
+ Ti P
872
+ 0.370566942 1.000000000
873
+ Ti P
874
+ 0.141800000 1.000000000
875
+ Ti P
876
+ 0.054270000 1.000000000
877
+ Ti P
878
+ 0.018090000 1.000000000
879
+ Ti D
880
+ 37.713384723 0.011513835
881
+ 10.692931184 0.067246344
882
+ 3.672844699 0.214842078
883
+ 1.358859030 0.388908928
884
+ Ti D
885
+ 0.492132953 1.000000000
886
+ Ti D
887
+ 0.163305207 1.000000000
888
+ Ti D
889
+ 0.054000000 1.000000000
890
+ Ti F
891
+ 0.253900000 1.000000000
892
+ Ti F
893
+ 1.075000000 1.000000000
894
+ Ti G
895
+ 0.634000000 1.000000000
896
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
897
+ V S
898
+ 232340.650580000 0.000230724
899
+ 34828.841170000 0.001788818
900
+ 7926.544869100 0.009299249
901
+ 2243.773304600 0.037761463
902
+ 730.593229440 0.122559097
903
+ 262.322196310 0.289635088
904
+ 101.704038050 0.410047030
905
+ 40.064784617 0.211136109
906
+ V S
907
+ 255.240149680 -0.024458116
908
+ 78.804646961 -0.115272054
909
+ 12.340598946 0.551747495
910
+ 5.174201922 0.545045285
911
+ V S
912
+ 7.651389447 -0.229676383
913
+ 1.263975990 0.716837691
914
+ V S
915
+ 0.538617617 1.000000000
916
+ V S
917
+ 0.092719296 1.000000000
918
+ V S
919
+ 0.034998055 1.000000000
920
+ V S
921
+ 0.011666018 1.000000000
922
+ V P
923
+ 1184.236915100 0.002444983
924
+ 280.230751920 0.019643454
925
+ 89.643627137 0.090796949
926
+ 33.242411253 0.256507682
927
+ 13.144514452 0.408153938
928
+ 5.294853414 0.238603783
929
+ V P
930
+ 20.175586851 -0.028241489
931
+ 2.760586520 0.555746356
932
+ 1.100890090 0.993199193
933
+ V P
934
+ 0.420133107 1.000000000
935
+ V P
936
+ 0.160300000 1.000000000
937
+ V P
938
+ 0.061190000 1.000000000
939
+ V P
940
+ 0.020396667 1.000000000
941
+ V D
942
+ 43.861134864 0.011487174
943
+ 12.516021891 0.068247154
944
+ 4.331385496 0.218377842
945
+ 1.613885577 0.392452123
946
+ V D
947
+ 0.587495740 1.000000000
948
+ V D
949
+ 0.195157230 1.000000000
950
+ V D
951
+ 0.065000000 1.000000000
952
+ V F
953
+ 1.708000000 1.000000000
954
+ V F
955
+ 0.398000000 1.000000000
956
+ V G
957
+ 1.009000000 1.000000000
958
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
959
+ Cr S
960
+ 254477.807040000 0.000233869
961
+ 38131.797054000 0.001814260
962
+ 8675.293060700 0.009436393
963
+ 2455.009984800 0.038343639
964
+ 799.162177870 0.124591948
965
+ 286.900214890 0.294896960
966
+ 111.254132320 0.418461496
967
+ 43.864152636 0.216337634
968
+ Cr S
969
+ 279.326691730 -0.023450908
970
+ 86.274732376 -0.110803700
971
+ 13.555756113 0.530289658
972
+ 5.697811275 0.516035169
973
+ Cr S
974
+ 8.563658262 -0.381095457
975
+ 1.398829677 1.199159144
976
+ Cr S
977
+ 0.572881711 1.000000000
978
+ Cr S
979
+ 0.090096171 1.000000000
980
+ Cr S
981
+ 0.034125885 1.000000000
982
+ Cr S
983
+ 0.011375295 1.000000000
984
+ Cr P
985
+ 1306.439886400 0.002427733
986
+ 309.253114410 0.019544041
987
+ 98.996273963 0.090651795
988
+ 36.756916451 0.256992792
989
+ 14.566657077 0.409355049
990
+ 5.873993743 0.237293888
991
+ Cr P
992
+ 22.890999695 -0.028166027
993
+ 3.085500182 0.560341201
994
+ 1.213232912 0.981190196
995
+ Cr P
996
+ 0.449316807 1.000000000
997
+ Cr P
998
+ 0.166400000 1.000000000
999
+ Cr P
1000
+ 0.061630000 1.000000000
1001
+ Cr P
1002
+ 0.020543333 1.000000000
1003
+ Cr D
1004
+ 43.720074476 0.013622964
1005
+ 12.391242652 0.078935180
1006
+ 4.263944201 0.238338400
1007
+ 1.552522179 0.395268511
1008
+ Cr D
1009
+ 0.537619295 1.000000000
1010
+ Cr D
1011
+ 0.164931731 1.000000000
1012
+ Cr D
1013
+ 0.051000000 1.000000000
1014
+ Cr F
1015
+ 2.341000000 1.000000000
1016
+ Cr F
1017
+ 0.542000000 1.000000000
1018
+ Cr G
1019
+ 1.382000000 1.000000000
1020
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1021
+ Mn S
1022
+ 277185.001530000 0.000228384
1023
+ 41550.769890000 0.001770765
1024
+ 9455.970015200 0.009207721
1025
+ 2676.520648200 0.037415972
1026
+ 871.466875300 0.121648614
1027
+ 312.983064200 0.288243925
1028
+ 121.444540510 0.410416008
1029
+ 47.922598829 0.213723751
1030
+ Mn S
1031
+ 303.667231630 -0.024589926
1032
+ 93.881403187 -0.116026080
1033
+ 14.879421214 0.551120597
1034
+ 6.286520075 0.537075608
1035
+ Mn S
1036
+ 9.485859134 -0.228892627
1037
+ 1.569870616 0.711961696
1038
+ Mn S
1039
+ 0.659032136 1.000000000
1040
+ Mn S
1041
+ 0.106862924 1.000000000
1042
+ Mn S
1043
+ 0.039267435 1.000000000
1044
+ Mn S
1045
+ 0.013089145 1.000000000
1046
+ Mn P
1047
+ 1444.797818200 0.002399414
1048
+ 342.065511970 0.019369287
1049
+ 109.584008910 0.090236109
1050
+ 40.747988173 0.257454679
1051
+ 16.188626566 0.412723520
1052
+ 6.548450596 0.240877000
1053
+ Mn P
1054
+ 25.357086437 -0.028707174
1055
+ 3.483016878 0.552081007
1056
+ 1.385880091 0.972269014
1057
+ Mn P
1058
+ 0.525550949 1.000000000
1059
+ Mn P
1060
+ 0.199300000 1.000000000
1061
+ Mn P
1062
+ 0.075570000 1.000000000
1063
+ Mn P
1064
+ 0.025190000 1.000000000
1065
+ Mn D
1066
+ 56.563189119 0.011543245
1067
+ 16.278734711 0.070299846
1068
+ 5.696427391 0.224507708
1069
+ 2.141114794 0.397030654
1070
+ Mn D
1071
+ 0.782918019 1.000000000
1072
+ Mn D
1073
+ 0.259523112 1.000000000
1074
+ Mn D
1075
+ 0.086000000 1.000000000
1076
+ Mn F
1077
+ 2.975000000 1.000000000
1078
+ Mn F
1079
+ 0.720000000 1.000000000
1080
+ Mn G
1081
+ 1.755000000 1.000000000
1082
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1083
+ Fe S
1084
+ 300784.846370000 0.000228063
1085
+ 45088.970557000 0.001768179
1086
+ 10262.516317000 0.009192708
1087
+ 2905.289729300 0.037355496
1088
+ 946.114871370 0.121511084
1089
+ 339.878328940 0.288188815
1090
+ 131.944255880 0.411266127
1091
+ 52.111494077 0.215185836
1092
+ Fe S
1093
+ 329.488392670 -0.024745216
1094
+ 101.923327390 -0.116830891
1095
+ 16.240462745 0.552936211
1096
+ 6.884067580 0.536016402
1097
+ Fe S
1098
+ 10.470693782 -0.229127086
1099
+ 1.736003965 0.711593200
1100
+ Fe S
1101
+ 0.725772890 1.000000000
1102
+ Fe S
1103
+ 0.115955282 1.000000000
1104
+ Fe S
1105
+ 0.041968228 1.000000000
1106
+ Fe S
1107
+ 0.013989409 1.000000000
1108
+ Fe P
1109
+ 1585.395997000 0.002379396
1110
+ 375.380064990 0.019253155
1111
+ 120.318165010 0.090021837
1112
+ 44.788749031 0.257981724
1113
+ 17.829278584 0.414926497
1114
+ 7.224715379 0.242074748
1115
+ Fe P
1116
+ 28.143219756 -0.029041755
1117
+ 3.874324141 0.553122603
1118
+ 1.541075228 0.967711368
1119
+ Fe P
1120
+ 0.582856153 1.000000000
1121
+ Fe P
1122
+ 0.220400000 1.000000000
1123
+ Fe P
1124
+ 0.083380000 1.000000000
1125
+ Fe P
1126
+ 0.027793333 1.000000000
1127
+ Fe D
1128
+ 61.996675034 0.011971972
1129
+ 17.873732552 0.073210135
1130
+ 6.274478293 0.231030943
1131
+ 2.355233717 0.399107065
1132
+ Fe D
1133
+ 0.854322399 1.000000000
1134
+ Fe D
1135
+ 0.278692544 1.000000000
1136
+ Fe D
1137
+ 0.091000000 1.000000000
1138
+ Fe F
1139
+ 3.465000000 1.000000000
1140
+ Fe F
1141
+ 0.843000000 1.000000000
1142
+ Fe G
1143
+ 2.128000000 1.000000000
1144
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1145
+ Co S
1146
+ 325817.015530000 0.000225685
1147
+ 48839.636453000 0.001749940
1148
+ 11114.937307000 0.009100313
1149
+ 3146.160364200 0.036996257
1150
+ 1024.437846500 0.120442696
1151
+ 368.025088160 0.285987316
1152
+ 142.912292050 0.409083120
1153
+ 56.482649209 0.215001457
1154
+ Co S
1155
+ 356.402983180 -0.024767060
1156
+ 110.311652150 -0.117021391
1157
+ 17.659634834 0.552155222
1158
+ 7.505903048 0.532468771
1159
+ Co S
1160
+ 11.501807176 -0.229424701
1161
+ 1.908199461 0.711809335
1162
+ Co S
1163
+ 0.793966969 1.000000000
1164
+ Co S
1165
+ 0.124444488 1.000000000
1166
+ Co S
1167
+ 0.044444645 1.000000000
1168
+ Co S
1169
+ 0.014814882 1.000000000
1170
+ Co P
1171
+ 1731.136914400 0.002390577
1172
+ 409.917504380 0.019383000
1173
+ 131.456485780 0.090905449
1174
+ 48.987439714 0.261466816
1175
+ 19.537078992 0.421572646
1176
+ 7.928728163 0.245718136
1177
+ Co P
1178
+ 31.076017584 -0.029438070
1179
+ 4.283518070 0.556155682
1180
+ 1.702292156 0.967721951
1181
+ Co P
1182
+ 0.642029086 1.000000000
1183
+ Co P
1184
+ 0.242100000 1.000000000
1185
+ Co P
1186
+ 0.091320000 1.000000000
1187
+ Co P
1188
+ 0.030440000 1.000000000
1189
+ Co D
1190
+ 68.140745239 0.011983845
1191
+ 19.685241019 0.073688540
1192
+ 6.932212883 0.230854968
1193
+ 2.602512569 0.392810592
1194
+ Co D
1195
+ 0.940168373 1.000000000
1196
+ Co D
1197
+ 0.303814578 1.000000000
1198
+ Co D
1199
+ 0.098000000 1.000000000
1200
+ Co F
1201
+ 3.955000000 1.000000000
1202
+ Co F
1203
+ 0.965000000 1.000000000
1204
+ Co G
1205
+ 2.500000000 1.000000000
1206
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1207
+ Ni S
1208
+ 351535.729350000 0.000225294
1209
+ 52695.809283000 0.001746862
1210
+ 11992.468293000 0.009084999
1211
+ 3394.577668900 0.036940748
1212
+ 1105.359458500 0.120328199
1213
+ 397.146777690 0.285967151
1214
+ 154.275429740 0.409830202
1215
+ 61.018723780 0.216206429
1216
+ Ni S
1217
+ 384.455597390 -0.024651279
1218
+ 119.048791990 -0.116585053
1219
+ 19.137012223 0.548641267
1220
+ 8.152671856 0.526400511
1221
+ Ni S
1222
+ 12.579408642 -0.227978843
1223
+ 2.087086608 0.707037382
1224
+ Ni S
1225
+ 0.864325686 1.000000000
1226
+ Ni S
1227
+ 0.132831692 1.000000000
1228
+ Ni S
1229
+ 0.046845328 1.000000000
1230
+ Ni S
1231
+ 0.015615109 1.000000000
1232
+ Ni P
1233
+ 1883.090748600 0.002374826
1234
+ 445.951553200 0.019289457
1235
+ 143.084308150 0.090718212
1236
+ 53.372920722 0.261814141
1237
+ 21.321919357 0.423091498
1238
+ 8.664356199 0.246416860
1239
+ Ni P
1240
+ 34.144255211 -0.029677129
1241
+ 4.712245592 0.556168241
1242
+ 1.870923185 0.963577665
1243
+ Ni P
1244
+ 0.703700163 1.000000000
1245
+ Ni P
1246
+ 0.264600000 1.000000000
1247
+ Ni P
1248
+ 0.099550000 1.000000000
1249
+ Ni P
1250
+ 0.033183333 1.000000000
1251
+ Ni D
1252
+ 74.591603465 0.012077455
1253
+ 21.590632752 0.074637262
1254
+ 7.624614258 0.232367755
1255
+ 2.863220676 0.390426517
1256
+ Ni D
1257
+ 1.031106339 1.000000000
1258
+ Ni D
1259
+ 0.330607607 1.000000000
1260
+ Ni D
1261
+ 0.106000000 1.000000000
1262
+ Ni F
1263
+ 4.446000000 1.000000000
1264
+ Ni F
1265
+ 1.087000000 1.000000000
1266
+ Ni G
1267
+ 2.872000000 1.000000000
1268
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1269
+ Cu S
1270
+ 377518.799230000 0.000228118
1271
+ 56589.984311000 0.001768804
1272
+ 12878.711706000 0.009199346
1273
+ 3645.375214300 0.037411016
1274
+ 1187.007294500 0.121898737
1275
+ 426.464219020 0.289839007
1276
+ 165.706601640 0.415318722
1277
+ 65.598942707 0.219057993
1278
+ Cu S
1279
+ 414.412658110 -0.024682525
1280
+ 128.320560390 -0.117168274
1281
+ 20.622089750 0.553013159
1282
+ 8.782122604 0.522427186
1283
+ Cu S
1284
+ 13.741372006 -0.227360618
1285
+ 2.243124683 0.717612109
1286
+ Cu S
1287
+ 0.893705491 1.000000000
1288
+ Cu S
1289
+ 0.108366995 1.000000000
1290
+ Cu S
1291
+ 0.038806178 1.000000000
1292
+ Cu S
1293
+ 0.012935393 1.000000000
1294
+ Cu P
1295
+ 2034.759669200 0.002352482
1296
+ 481.904681060 0.019134071
1297
+ 154.674829630 0.090171105
1298
+ 57.740576969 0.260632847
1299
+ 23.099052811 0.420934858
1300
+ 9.388247859 0.243446151
1301
+ Cu P
1302
+ 37.596171210 -0.028991095
1303
+ 5.124069081 0.549190838
1304
+ 2.011999609 0.937933305
1305
+ Cu P
1306
+ 0.738606860 1.000000000
1307
+ Cu P
1308
+ 0.271100000 1.000000000
1309
+ Cu P
1310
+ 0.099540000 1.000000000
1311
+ Cu P
1312
+ 0.033180000 1.000000000
1313
+ Cu D
1314
+ 74.129460637 0.014363217
1315
+ 21.359842587 0.086628177
1316
+ 7.499524054 0.256314305
1317
+ 2.760139417 0.403740624
1318
+ Cu D
1319
+ 0.953620612 1.000000000
1320
+ Cu D
1321
+ 0.284208625 1.000000000
1322
+ Cu D
1323
+ 0.085000000 1.000000000
1324
+ Cu F
1325
+ 1.209000000 1.000000000
1326
+ Cu F
1327
+ 4.936000000 1.000000000
1328
+ Cu G
1329
+ 3.245000000 1.000000000
1330
+ #BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1331
+ Zn S
1332
+ 405924.310280000 0.000224420
1333
+ 60846.955735000 0.001740209
1334
+ 13847.343092000 0.009051334
1335
+ 3919.615855100 0.036817341
1336
+ 1276.359416700 0.120048503
1337
+ 458.672544350 0.285760576
1338
+ 178.287252460 0.410874621
1339
+ 70.612192837 0.218169625
1340
+ Zn S
1341
+ 443.880779500 -0.024934275
1342
+ 137.558752670 -0.118179558
1343
+ 22.268083479 0.553673185
1344
+ 9.521731061 0.526289349
1345
+ Zn S
1346
+ 14.874114065 -0.229299553
1347
+ 2.464751761 0.711354847
1348
+ Zn S
1349
+ 1.011327224 1.000000000
1350
+ Zn S
1351
+ 0.149198521 1.000000000
1352
+ Zn S
1353
+ 0.051441873 1.000000000
1354
+ Zn S
1355
+ 0.017147291 1.000000000
1356
+ Zn P
1357
+ 2205.350853400 0.002335624
1358
+ 522.353006990 0.019031023
1359
+ 167.730555420 0.089955759
1360
+ 62.670045373 0.261132486
1361
+ 25.109749456 0.423484482
1362
+ 10.225142681 0.246189269
1363
+ Zn P
1364
+ 40.713442521 -0.030029668
1365
+ 5.624709070 0.555752549
1366
+ 2.227994912 0.955810134
1367
+ Zn P
1368
+ 0.833547417 1.000000000
1369
+ Zn P
1370
+ 0.162455000 1.000000000
1371
+ Zn P
1372
+ 0.047769000 1.000000000
1373
+ Zn P
1374
+ 0.015923000 1.000000000
1375
+ Zn D
1376
+ 88.554315311 0.012728170
1377
+ 25.721525557 0.079394500
1378
+ 9.127836762 0.244915068
1379
+ 3.431236406 0.403905265
1380
+ Zn D
1381
+ 1.230892065 1.000000000
1382
+ Zn D
1383
+ 0.390318451 1.000000000
1384
+ Zn D
1385
+ 0.124000000 1.000000000
1386
+ Zn F
1387
+ 1.433000000 1.000000000
1388
+ Zn F
1389
+ 5.694000000 1.000000000
1390
+ Zn G
1391
+ 3.617000000 1.000000000
1392
+ #BASIS SET: (18s,13p,8d,1f) -> [7s,6p,4d,1f]
1393
+ Ga S
1394
+ 435548.662540000 0.000236463
1395
+ 65289.589031000 0.001833527
1396
+ 14858.784256000 0.009537186
1397
+ 4205.973472900 0.038803412
1398
+ 1369.641643100 0.126616048
1399
+ 492.303489050 0.301753103
1400
+ 191.419232330 0.435439342
1401
+ 75.840558665 0.232823638
1402
+ Ga S
1403
+ 474.308106130 -0.026743708
1404
+ 147.102975600 -0.126546575
1405
+ 23.982599435 0.588403468
1406
+ 10.298230094 0.563242716
1407
+ Ga S
1408
+ 16.050381430 -0.245164395
1409
+ 2.698846878 0.745780496
1410
+ Ga S
1411
+ 1.142858874 1.000000000
1412
+ Ga S
1413
+ 0.202176523 1.000000000
1414
+ Ga S
1415
+ 0.071980152 1.000000000
1416
+ Ga S
1417
+ 0.023993384 1.000000000
1418
+ Ga P
1419
+ 2432.017107000 0.002243407
1420
+ 576.120495820 0.018342265
1421
+ 185.115843540 0.087279697
1422
+ 69.246572556 0.256848684
1423
+ 27.818107777 0.423983781
1424
+ 11.420229938 0.257013400
1425
+ Ga P
1426
+ 42.819661530 -0.019326519
1427
+ 6.388590100 0.315713869
1428
+ 2.669899333 0.576177928
1429
+ Ga P
1430
+ 1.078178383 1.000000000
1431
+ Ga P
1432
+ 0.227965594 1.000000000
1433
+ Ga P
1434
+ 0.062836235 1.000000000
1435
+ Ga P
1436
+ 0.020945412 1.000000000
1437
+ Ga D
1438
+ 103.923318290 0.011464614
1439
+ 30.371094389 0.073625747
1440
+ 10.872078097 0.235051074
1441
+ 4.154913795 0.403185635
1442
+ 1.534565914 0.408247482
1443
+ Ga D
1444
+ 0.511142638 1.000000000
1445
+ Ga D
1446
+ 0.306220000 1.000000000
1447
+ Ga D
1448
+ 0.113913090 1.000000000
1449
+ Ga F
1450
+ 0.309960950 1.000000000
1451
+ #BASIS SET: (18s,13p,8d,1f) -> [7s,6p,4d,1f]
1452
+ Ge S
1453
+ 466115.005920000 0.000224873
1454
+ 69875.420762000 0.001743543
1455
+ 15903.276716000 0.009069148
1456
+ 4501.823345300 0.036906175
1457
+ 1466.057092400 0.120501679
1458
+ 527.078417280 0.287486417
1459
+ 205.003950740 0.416223219
1460
+ 81.251596065 0.223978457
1461
+ Ge S
1462
+ 505.746612820 -0.025184609
1463
+ 156.965937440 -0.118989297
1464
+ 25.761448176 0.549301359
1465
+ 11.106654687 0.529393091
1466
+ Ge S
1467
+ 17.272059104 -0.228545957
1468
+ 2.943828905 0.683779303
1469
+ Ge S
1470
+ 1.283916492 1.000000000
1471
+ Ge S
1472
+ 0.258733374 1.000000000
1473
+ Ge S
1474
+ 0.093524913 1.000000000
1475
+ Ge S
1476
+ 0.031174971 1.000000000
1477
+ Ge P
1478
+ 2633.934624100 0.002214393
1479
+ 624.001616280 0.018140899
1480
+ 200.585284040 0.086632185
1481
+ 75.097081525 0.256490206
1482
+ 30.214388474 0.426586113
1483
+ 12.440087567 0.262005273
1484
+ Ge P
1485
+ 45.981316002 -0.020321768
1486
+ 6.994565442 0.320137445
1487
+ 2.968600133 0.590510146
1488
+ Ge P
1489
+ 1.232098850 1.000000000
1490
+ Ge P
1491
+ 0.289816150 1.000000000
1492
+ Ge P
1493
+ 0.085564606 1.000000000
1494
+ Ge P
1495
+ 0.028521535 1.000000000
1496
+ Ge D
1497
+ 119.448875810 0.010586545
1498
+ 35.062915293 0.069601281
1499
+ 12.636924529 0.228070353
1500
+ 4.888867292 0.403010672
1501
+ 1.845319539 0.413048470
1502
+ Ge D
1503
+ 0.635711589 1.000000000
1504
+ Ge D
1505
+ 0.354921320 1.000000000
1506
+ Ge D
1507
+ 0.131557090 1.000000000
1508
+ Ge F
1509
+ 0.362106450 1.000000000
1510
+ #BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f]
1511
+ As S
1512
+ 498032.421580000 0.000227402
1513
+ 74656.868743000 0.001763282
1514
+ 16990.960004000 0.009172804
1515
+ 4809.620032100 0.037337829
1516
+ 1566.288705500 0.121995361
1517
+ 563.213604990 0.291374753
1518
+ 219.111799780 0.423263515
1519
+ 86.866061030 0.229214643
1520
+ As S
1521
+ 538.195124790 -0.025254197
1522
+ 167.148502240 -0.119154611
1523
+ 27.605517159 0.546284960
1524
+ 11.947858521 0.530015210
1525
+ As S
1526
+ 18.538023133 -0.234791881
1527
+ 3.201898574 0.691670534
1528
+ As S
1529
+ 1.435652208 1.000000000
1530
+ As S
1531
+ 0.318378052 1.000000000
1532
+ As S
1533
+ 0.116226322 1.000000000
1534
+ As S
1535
+ 0.038742107 1.000000000
1536
+ As P
1537
+ 2678.942154600 0.002331896
1538
+ 634.617658400 0.019042150
1539
+ 203.939676060 0.090229745
1540
+ 76.323890369 0.261690377
1541
+ 30.664124943 0.418571682
1542
+ 12.505056732 0.234478302
1543
+ As P
1544
+ 49.256229549 -0.021235540
1545
+ 7.727489147 0.304702067
1546
+ 3.541049348 0.528883731
1547
+ 1.698558550 0.372722510
1548
+ As P
1549
+ 0.768480710 1.000000000
1550
+ As P
1551
+ 0.300508233 1.000000000
1552
+ As P
1553
+ 0.098190639 1.000000000
1554
+ As P
1555
+ 0.032730213 1.000000000
1556
+ As D
1557
+ 135.332893050 0.009929114
1558
+ 39.860212744 0.066568843
1559
+ 14.446428359 0.222757683
1560
+ 5.643290036 0.403092244
1561
+ 2.166818862 0.416716679
1562
+ As D
1563
+ 0.765149706 1.000000000
1564
+ As D
1565
+ 0.424346530 1.000000000
1566
+ As D
1567
+ 0.163315270 1.000000000
1568
+ As F
1569
+ 0.432719410 1.000000000
1570
+ #BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f]
1571
+ Se S
1572
+ 531071.666960000 0.000241090
1573
+ 79603.044117000 0.001869643
1574
+ 18115.844240000 0.009727162
1575
+ 5127.892319400 0.039604793
1576
+ 1669.913083900 0.129488551
1577
+ 600.575345270 0.309594373
1578
+ 233.700212470 0.451157692
1579
+ 92.672443932 0.245791890
1580
+ Se S
1581
+ 571.575136750 -0.026895708
1582
+ 177.636863750 -0.126709894
1583
+ 29.517767052 0.576990017
1584
+ 12.824399795 0.563690754
1585
+ Se S
1586
+ 19.848235841 -0.251324155
1587
+ 3.474401849 0.729054170
1588
+ Se S
1589
+ 1.598891085 1.000000000
1590
+ Se S
1591
+ 0.383334694 1.000000000
1592
+ Se S
1593
+ 0.140497425 1.000000000
1594
+ Se S
1595
+ 0.046832475 1.000000000
1596
+ Se P
1597
+ 2815.350056600 0.002556903
1598
+ 666.925582980 0.020874027
1599
+ 214.342131880 0.098772096
1600
+ 80.246687942 0.284718212
1601
+ 32.251081288 0.450035849
1602
+ 13.106432562 0.244160911
1603
+ Se P
1604
+ 53.366108516 -0.021558456
1605
+ 8.182777720 0.326623106
1606
+ 3.623994567 0.577404993
1607
+ 1.634159140 0.343013208
1608
+ Se P
1609
+ 0.584183202 1.000000000
1610
+ Se P
1611
+ 0.239662693 1.000000000
1612
+ Se P
1613
+ 0.088785135 1.000000000
1614
+ Se P
1615
+ 0.029595045 1.000000000
1616
+ Se D
1617
+ 151.829102790 0.009397028
1618
+ 44.839992523 0.064086504
1619
+ 16.328999510 0.218342380
1620
+ 6.430505761 0.403147896
1621
+ 2.504802517 0.419664915
1622
+ Se D
1623
+ 0.902711484 1.000000000
1624
+ Se D
1625
+ 0.476836130 1.000000000
1626
+ Se D
1627
+ 0.185351600 1.000000000
1628
+ Se F
1629
+ 0.488669050 1.000000000
1630
+ #BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f]
1631
+ Br S
1632
+ 565073.252560000 0.000236603
1633
+ 84701.723179000 0.001834833
1634
+ 19276.271900000 0.009546585
1635
+ 5456.428457600 0.038877142
1636
+ 1776.950350000 0.127183142
1637
+ 639.193982760 0.304376622
1638
+ 248.788239610 0.444909405
1639
+ 98.678305494 0.243816431
1640
+ Br S
1641
+ 606.078245680 -0.026527159
1642
+ 188.455984840 -0.124845848
1643
+ 31.497144506 0.564686836
1644
+ 13.736008320 0.555552686
1645
+ Br S
1646
+ 21.203212766 -0.249409205
1647
+ 3.761642018 0.712131197
1648
+ Br S
1649
+ 1.773593396 1.000000000
1650
+ Br S
1651
+ 0.451974137 1.000000000
1652
+ Br S
1653
+ 0.166133771 1.000000000
1654
+ Br S
1655
+ 0.055377924 1.000000000
1656
+ Br P
1657
+ 3019.695572300 0.002497105
1658
+ 715.354811260 0.020419268
1659
+ 229.983287510 0.096897148
1660
+ 86.167844615 0.280539013
1661
+ 34.667870802 0.446063905
1662
+ 14.113870307 0.244100739
1663
+ Br P
1664
+ 57.085653082 -0.021855951
1665
+ 8.819384584 0.327070753
1666
+ 3.934030287 0.578552295
1667
+ 1.799883038 0.335709877
1668
+ Br P
1669
+ 0.668994105 1.000000000
1670
+ Br P
1671
+ 0.271362382 1.000000000
1672
+ Br P
1673
+ 0.100837902 1.000000000
1674
+ Br P
1675
+ 0.033612634 1.000000000
1676
+ Br D
1677
+ 168.853702570 0.008966398
1678
+ 49.977949919 0.062062059
1679
+ 18.274913338 0.214747324
1680
+ 7.245569463 0.403353367
1681
+ 2.856231503 0.422088131
1682
+ Br D
1683
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1684
+ Br D
1685
+ 0.568656550 1.000000000
1686
+ Br D
1687
+ 0.220314900 1.000000000
1688
+ Br F
1689
+ 0.570833120 1.000000000
1690
+ #BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f]
1691
+ Kr S
1692
+ 600250.975750000 0.000237406
1693
+ 89976.650781000 0.001841024
1694
+ 20476.814225000 0.009579558
1695
+ 5796.155407800 0.039020650
1696
+ 1887.591319600 0.127726456
1697
+ 679.114585190 0.305965213
1698
+ 264.382445110 0.448574744
1699
+ 104.883685740 0.247229573
1700
+ Kr S
1701
+ 641.473707640 -0.026745280
1702
+ 199.575248200 -0.125711226
1703
+ 33.545462954 0.564837364
1704
+ 14.683955144 0.559727655
1705
+ Kr S
1706
+ 22.603101860 -0.252987718
1707
+ 4.065068299 0.709921600
1708
+ Kr S
1709
+ 1.961102706 1.000000000
1710
+ Kr S
1711
+ 0.524651480 1.000000000
1712
+ Kr S
1713
+ 0.193323995 1.000000000
1714
+ Kr S
1715
+ 0.064441332 1.000000000
1716
+ Kr P
1717
+ 3232.958961400 0.002488561
1718
+ 765.964426940 0.020379007
1719
+ 246.339408100 0.096977189
1720
+ 92.365283041 0.281999610
1721
+ 37.199509551 0.451162544
1722
+ 15.172166534 0.249171315
1723
+ Kr P
1724
+ 60.931321698 -0.022173604
1725
+ 9.479260065 0.328384628
1726
+ 4.256468633 0.581249971
1727
+ 1.972931376 0.328635418
1728
+ Kr P
1729
+ 0.763371087 1.000000000
1730
+ Kr P
1731
+ 0.309436255 1.000000000
1732
+ Kr P
1733
+ 0.115697045 1.000000000
1734
+ Kr P
1735
+ 0.038565682 1.000000000
1736
+ Kr D
1737
+ 186.417609040 0.008612028
1738
+ 55.274124345 0.060394406
1739
+ 20.283219120 0.211813319
1740
+ 8.088453698 0.403662934
1741
+ 3.221403385 0.424028607
1742
+ Kr D
1743
+ 1.195217010 1.000000000
1744
+ Kr D
1745
+ 0.648000000 1.000000000
1746
+ Kr D
1747
+ 0.251000000 1.000000000
1748
+ Kr F
1749
+ 0.628000000 1.000000000
1750
+ #BASIS SET: (8s,8p,3d,1f) -> [7s,5p,3d,1f]
1751
+ Rb S
1752
+ 7.474461804 0.269978664
1753
+ 6.729618059 -0.426292518
1754
+ Rb S
1755
+ 2.781664000 1.000000000
1756
+ Rb S
1757
+ 0.534521751 1.000000000
1758
+ Rb S
1759
+ 0.223687930 1.000000000
1760
+ Rb S
1761
+ 0.032410407 1.000000000
1762
+ Rb S
1763
+ 0.014171047 1.000000000
1764
+ Rb S
1765
+ 0.004723682 1.000000000
1766
+ Rb P
1767
+ 5.672064319 0.048114224
1768
+ 3.332018396 -0.184851314
1769
+ 0.801500549 0.428118650
1770
+ 0.363022202 0.586731654
1771
+ Rb P
1772
+ 0.157339244 1.000000000
1773
+ Rb P
1774
+ 0.040000000 1.000000000
1775
+ Rb P
1776
+ 0.016000000 1.000000000
1777
+ Rb P
1778
+ 0.005333333 1.000000000
1779
+ Rb D
1780
+ 0.259078670 1.000000000
1781
+ Rb D
1782
+ 0.042507438 1.000000000
1783
+ Rb D
1784
+ 0.011909277 1.000000000
1785
+ Rb F
1786
+ 0.852450000 1.000000000
1787
+ #BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f]
1788
+ Sr S
1789
+ 10.000000000 -0.185305503
1790
+ 8.500000000 0.339703554
1791
+ Sr S
1792
+ 3.005704886 1.000000000
1793
+ Sr S
1794
+ 0.611612876 1.000000000
1795
+ Sr S
1796
+ 0.273938412 1.000000000
1797
+ Sr S
1798
+ 0.057435565 1.000000000
1799
+ Sr S
1800
+ 0.023338199 1.000000000
1801
+ Sr S
1802
+ 0.007779400 1.000000000
1803
+ Sr P
1804
+ 7.588307787 0.033731690
1805
+ 3.673130739 -0.205231850
1806
+ 0.904966185 0.492099727
1807
+ 0.433102564 0.621052965
1808
+ Sr P
1809
+ 0.202221690 1.000000000
1810
+ Sr P
1811
+ 0.072000000 1.000000000
1812
+ Sr P
1813
+ 0.025000000 1.000000000
1814
+ Sr P
1815
+ 0.008333333 1.000000000
1816
+ Sr D
1817
+ 3.618081000 -0.007501000
1818
+ 0.996656000 0.108098000
1819
+ 0.390735000 0.278540000
1820
+ Sr D
1821
+ 0.122770000 1.000000000
1822
+ Sr D
1823
+ 0.036655000 1.000000000
1824
+ Sr F
1825
+ 0.995400000 1.000000000
1826
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
1827
+ Y S
1828
+ 10.000000000 -0.174876868
1829
+ 8.500000000 0.341523451
1830
+ Y S
1831
+ 3.365390545 1.000000000
1832
+ Y S
1833
+ 0.688606794 1.000000000
1834
+ Y S
1835
+ 0.311915029 1.000000000
1836
+ Y S
1837
+ 0.070326043 1.000000000
1838
+ Y S
1839
+ 0.027733859 1.000000000
1840
+ Y S
1841
+ 0.009244620 1.000000000
1842
+ Y P
1843
+ 8.055409362 0.036410979
1844
+ 4.016345875 -0.208725725
1845
+ 1.023291540 0.489569293
1846
+ 0.498435616 0.606119438
1847
+ Y P
1848
+ 0.233076618 1.000000000
1849
+ Y P
1850
+ 0.080000000 1.000000000
1851
+ Y P
1852
+ 0.027000000 1.000000000
1853
+ Y P
1854
+ 0.009000000 1.000000000
1855
+ Y D
1856
+ 3.903083306 -0.009820979
1857
+ 1.136323430 0.191836297
1858
+ 0.456170439 0.405977885
1859
+ Y D
1860
+ 0.174709507 1.000000000
1861
+ Y D
1862
+ 0.061978797 1.000000000
1863
+ Y F
1864
+ 0.386110000 1.000000000
1865
+ Y F
1866
+ 0.107660000 1.000000000
1867
+ Y G
1868
+ 0.111490000 1.000000000
1869
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
1870
+ Zr S
1871
+ 11.000000000 -0.190755953
1872
+ 9.500000000 0.338955888
1873
+ Zr S
1874
+ 3.638366776 1.000000000
1875
+ Zr S
1876
+ 0.768220267 1.000000000
1877
+ Zr S
1878
+ 0.340368240 1.000000000
1879
+ Zr S
1880
+ 0.075261298 1.000000000
1881
+ Zr S
1882
+ 0.030131405 1.000000000
1883
+ Zr S
1884
+ 0.010043802 1.000000000
1885
+ Zr P
1886
+ 8.606630554 0.040404260
1887
+ 4.440097996 -0.211877452
1888
+ 1.128102695 0.491642669
1889
+ 0.543460763 0.573033707
1890
+ Zr P
1891
+ 0.250224060 1.000000000
1892
+ Zr P
1893
+ 0.085000000 1.000000000
1894
+ Zr P
1895
+ 0.029000000 1.000000000
1896
+ Zr P
1897
+ 0.009666667 1.000000000
1898
+ Zr D
1899
+ 4.556795779 -0.009619057
1900
+ 1.290493980 0.205699902
1901
+ 0.516469872 0.418313819
1902
+ Zr D
1903
+ 0.193497978 1.000000000
1904
+ Zr D
1905
+ 0.067309810 1.000000000
1906
+ Zr F
1907
+ 0.653220000 1.000000000
1908
+ Zr F
1909
+ 0.182930000 1.000000000
1910
+ Zr G
1911
+ 0.289890000 1.000000000
1912
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
1913
+ Nb S
1914
+ 12.000000000 -0.202195075
1915
+ 10.500000000 0.336401059
1916
+ Nb S
1917
+ 3.927606285 1.000000000
1918
+ Nb S
1919
+ 0.859765433 1.000000000
1920
+ Nb S
1921
+ 0.390740875 1.000000000
1922
+ Nb S
1923
+ 0.086387260 1.000000000
1924
+ Nb S
1925
+ 0.032906200 1.000000000
1926
+ Nb S
1927
+ 0.010968733 1.000000000
1928
+ Nb P
1929
+ 9.205628565 0.043347690
1930
+ 4.867963213 -0.213024792
1931
+ 1.244215579 0.481021271
1932
+ 0.603905903 0.539178590
1933
+ Nb P
1934
+ 0.279676756 1.000000000
1935
+ Nb P
1936
+ 0.090000000 1.000000000
1937
+ Nb P
1938
+ 0.030000000 1.000000000
1939
+ Nb P
1940
+ 0.010000000 1.000000000
1941
+ Nb D
1942
+ 4.617097587 -0.013574477
1943
+ 1.566343848 0.203743105
1944
+ 0.669524258 0.429974531
1945
+ Nb D
1946
+ 0.271409469 1.000000000
1947
+ Nb D
1948
+ 0.100544266 1.000000000
1949
+ Nb F
1950
+ 0.918010000 1.000000000
1951
+ Nb F
1952
+ 0.258200000 1.000000000
1953
+ Nb G
1954
+ 0.468290000 1.000000000
1955
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
1956
+ Mo S
1957
+ 14.000000000 -0.224900434
1958
+ 12.500000000 0.331512486
1959
+ Mo S
1960
+ 4.092150180 1.000000000
1961
+ Mo S
1962
+ 0.970536026 1.000000000
1963
+ Mo S
1964
+ 0.442176202 1.000000000
1965
+ Mo S
1966
+ 0.092915024 1.000000000
1967
+ Mo S
1968
+ 0.035016314 1.000000000
1969
+ Mo S
1970
+ 0.011672105 1.000000000
1971
+ Mo P
1972
+ 8.893111792 0.069994449
1973
+ 5.468911227 -0.235471419
1974
+ 1.354847301 0.463154600
1975
+ 0.654948675 0.488201847
1976
+ Mo P
1977
+ 0.304281975 1.000000000
1978
+ Mo P
1979
+ 0.100000000 1.000000000
1980
+ Mo P
1981
+ 0.033000000 1.000000000
1982
+ Mo P
1983
+ 0.011000000 1.000000000
1984
+ Mo D
1985
+ 5.004444550 -0.021587365
1986
+ 1.773682332 0.209586801
1987
+ 0.769505917 0.437308806
1988
+ Mo D
1989
+ 0.315308789 1.000000000
1990
+ Mo D
1991
+ 0.117543744 1.000000000
1992
+ Mo F
1993
+ 1.180510000 1.000000000
1994
+ Mo F
1995
+ 0.333480000 1.000000000
1996
+ Mo G
1997
+ 0.646700000 1.000000000
1998
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
1999
+ Tc S
2000
+ 15.000000000 -0.199454089
2001
+ 12.910581694 0.336899222
2002
+ Tc S
2003
+ 4.449332116 1.000000000
2004
+ Tc S
2005
+ 1.054840945 1.000000000
2006
+ Tc S
2007
+ 0.479096772 1.000000000
2008
+ Tc S
2009
+ 0.099124163 1.000000000
2010
+ Tc S
2011
+ 0.036882800 1.000000000
2012
+ Tc S
2013
+ 0.012294267 1.000000000
2014
+ Tc P
2015
+ 10.027138011 0.061481603
2016
+ 5.846341974 -0.236007294
2017
+ 1.496834549 0.477464840
2018
+ 0.729346321 0.507315435
2019
+ Tc P
2020
+ 0.339135589 1.000000000
2021
+ Tc P
2022
+ 0.110000000 1.000000000
2023
+ Tc P
2024
+ 0.035000000 1.000000000
2025
+ Tc P
2026
+ 0.011666667 1.000000000
2027
+ Tc D
2028
+ 5.090626870 -0.032176405
2029
+ 2.015617851 0.212808025
2030
+ 0.881138872 0.444033092
2031
+ Tc D
2032
+ 0.364270948 1.000000000
2033
+ Tc D
2034
+ 0.136784023 1.000000000
2035
+ Tc F
2036
+ 1.440640000 1.000000000
2037
+ Tc F
2038
+ 0.408750000 1.000000000
2039
+ Tc G
2040
+ 0.825100000 1.000000000
2041
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
2042
+ Ru S
2043
+ 16.000000000 -0.206340029
2044
+ 13.910581694 0.335504377
2045
+ Ru S
2046
+ 4.796797141 1.000000000
2047
+ Ru S
2048
+ 1.155542559 1.000000000
2049
+ Ru S
2050
+ 0.524557412 1.000000000
2051
+ Ru S
2052
+ 0.107345726 1.000000000
2053
+ Ru S
2054
+ 0.039432760 1.000000000
2055
+ Ru S
2056
+ 0.013144253 1.000000000
2057
+ Ru P
2058
+ 11.187208671 0.053225073
2059
+ 6.247768873 -0.227316621
2060
+ 1.627947286 0.478694861
2061
+ 0.793264935 0.502133116
2062
+ Ru P
2063
+ 0.367072769 1.000000000
2064
+ Ru P
2065
+ 0.115000000 1.000000000
2066
+ Ru P
2067
+ 0.037000000 1.000000000
2068
+ Ru P
2069
+ 0.012333333 1.000000000
2070
+ Ru D
2071
+ 5.734184662 -0.035266112
2072
+ 2.248368629 0.218025022
2073
+ 0.983769784 0.447095650
2074
+ Ru D
2075
+ 0.403794456 1.000000000
2076
+ Ru D
2077
+ 0.149786182 1.000000000
2078
+ Ru F
2079
+ 1.707790000 1.000000000
2080
+ Ru F
2081
+ 0.484420000 1.000000000
2082
+ Ru G
2083
+ 1.009300000 1.000000000
2084
+ #BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
2085
+ Rh S
2086
+ 17.000000000 -0.166908031
2087
+ 13.910581694 0.342350017
2088
+ Rh S
2089
+ 5.248126529 1.000000000
2090
+ Rh S
2091
+ 1.226257593 1.000000000
2092
+ Rh S
2093
+ 0.539302163 1.000000000
2094
+ Rh S
2095
+ 0.101307304 1.000000000
2096
+ Rh S
2097
+ 0.037124139 1.000000000
2098
+ Rh S
2099
+ 0.012374713 1.000000000
2100
+ Rh P
2101
+ 11.767103631 0.059494859
2102
+ 6.748513308 -0.237358535
2103
+ 1.750267983 0.490193343
2104
+ 0.843211661 0.506239338
2105
+ Rh P
2106
+ 0.382955448 1.000000000
2107
+ Rh P
2108
+ 0.115000000 1.000000000
2109
+ Rh P
2110
+ 0.037000000 1.000000000
2111
+ Rh P
2112
+ 0.012333333 1.000000000
2113
+ Rh D
2114
+ 19.857830136 0.006696078
2115
+ 10.061378139 -0.021981738
2116
+ 2.261954648 0.379187062
2117
+ 0.970988450 0.672899766
2118
+ Rh D
2119
+ 0.383911953 1.000000000
2120
+ Rh D
2121
+ 0.135370269 1.000000000
2122
+ Rh F
2123
+ 1.975070000 1.000000000
2124
+ Rh F
2125
+ 0.560090000 1.000000000
2126
+ Rh G
2127
+ 1.193500000 1.000000000
2128
+ #BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
2129
+ Pd S
2130
+ 18.000000000 -0.166053886
2131
+ 14.662134308 0.348999551
2132
+ Pd S
2133
+ 5.638870927 1.000000000
2134
+ Pd S
2135
+ 1.319895325 1.000000000
2136
+ Pd S
2137
+ 0.578179085 1.000000000
2138
+ Pd S
2139
+ 0.103521662 1.000000000
2140
+ Pd S
2141
+ 0.037548443 1.000000000
2142
+ Pd S
2143
+ 0.012516148 1.000000000
2144
+ Pd P
2145
+ 12.552899300 0.061728998
2146
+ 7.244449638 -0.241786268
2147
+ 1.890594108 0.494532009
2148
+ 0.907371688 0.504543626
2149
+ Pd P
2150
+ 0.408772108 1.000000000
2151
+ Pd P
2152
+ 0.115000000 1.000000000
2153
+ Pd P
2154
+ 0.037000000 1.000000000
2155
+ Pd P
2156
+ 0.012333333 1.000000000
2157
+ Pd D
2158
+ 22.357457575 0.003955948
2159
+ 10.682526382 -0.014039012
2160
+ 2.485823255 0.242194768
2161
+ 1.073533390 0.425802833
2162
+ Pd D
2163
+ 0.426138429 1.000000000
2164
+ Pd D
2165
+ 0.150463554 1.000000000
2166
+ Pd F
2167
+ 2.242460000 1.000000000
2168
+ Pd F
2169
+ 0.635750000 1.000000000
2170
+ Pd G
2171
+ 1.377700000 1.000000000
2172
+ #BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
2173
+ Ag S
2174
+ 19.000000000 -0.166001041
2175
+ 15.428199933 0.356650959
2176
+ Ag S
2177
+ 6.055350727 1.000000000
2178
+ Ag S
2179
+ 1.416236894 1.000000000
2180
+ Ag S
2181
+ 0.617586359 1.000000000
2182
+ Ag S
2183
+ 0.104741974 1.000000000
2184
+ Ag S
2185
+ 0.037685106 1.000000000
2186
+ Ag S
2187
+ 0.012561702 1.000000000
2188
+ Ag P
2189
+ 13.188180180 0.066928737
2190
+ 7.795278914 -0.247352354
2191
+ 2.035157191 0.491542802
2192
+ 0.980939148 0.497416090
2193
+ Ag P
2194
+ 0.444511800 1.000000000
2195
+ Ag P
2196
+ 0.130000000 1.000000000
2197
+ Ag P
2198
+ 0.041200000 1.000000000
2199
+ Ag P
2200
+ 0.013733333 1.000000000
2201
+ Ag D
2202
+ 25.784397351 0.003564506
2203
+ 11.396636755 -0.012984263
2204
+ 2.734558136 0.241088265
2205
+ 1.187358360 0.424123307
2206
+ Ag D
2207
+ 0.473169106 1.000000000
2208
+ Ag D
2209
+ 0.167460180 1.000000000
2210
+ Ag F
2211
+ 2.510030000 1.000000000
2212
+ Ag F
2213
+ 0.711420000 1.000000000
2214
+ Ag G
2215
+ 1.561900000 1.000000000
2216
+ #BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
2217
+ Cd S
2218
+ 20.000000000 -0.174011969
2219
+ 16.309051661 0.371372772
2220
+ Cd S
2221
+ 6.451270990 1.000000000
2222
+ Cd S
2223
+ 1.535004739 1.000000000
2224
+ Cd S
2225
+ 0.689836315 1.000000000
2226
+ Cd S
2227
+ 0.134757210 1.000000000
2228
+ Cd S
2229
+ 0.047416875 1.000000000
2230
+ Cd S
2231
+ 0.015805625 1.000000000
2232
+ Cd P
2233
+ 14.000681404 0.069333063
2234
+ 8.309401987 -0.254201037
2235
+ 2.202005812 0.492009804
2236
+ 1.077924614 0.497021181
2237
+ Cd P
2238
+ 0.501118798 1.000000000
2239
+ Cd P
2240
+ 0.160000000 1.000000000
2241
+ Cd P
2242
+ 0.051600000 1.000000000
2243
+ Cd P
2244
+ 0.017200000 1.000000000
2245
+ Cd D
2246
+ 30.380789793 0.003254512
2247
+ 11.474551578 -0.014212075
2248
+ 3.050739490 0.249617564
2249
+ 1.362202852 0.449056352
2250
+ Cd D
2251
+ 0.563994099 1.000000000
2252
+ Cd D
2253
+ 0.209166865 1.000000000
2254
+ Cd F
2255
+ 2.840010000 1.000000000
2256
+ Cd F
2257
+ 0.820480000 1.000000000
2258
+ Cd G
2259
+ 1.789600000 1.000000000
2260
+ #BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f]
2261
+ In S
2262
+ 847.792767740 0.000124321
2263
+ 72.041054824 0.002360037
2264
+ 41.061316522 -0.008558830
2265
+ 12.407609713 0.629520325
2266
+ In S
2267
+ 11.640316941 1.554342920
2268
+ 6.369564273 0.674924884
2269
+ In S
2270
+ 1.706323635 1.000000000
2271
+ In S
2272
+ 0.786669679 1.000000000
2273
+ In S
2274
+ 0.169651969 1.000000000
2275
+ In S
2276
+ 0.062074859 1.000000000
2277
+ In S
2278
+ 0.020691620 1.000000000
2279
+ In P
2280
+ 268.281366850 0.000115422
2281
+ 14.781553782 0.077779830
2282
+ 8.804147619 -0.283323895
2283
+ In P
2284
+ 2.371727723 0.478961117
2285
+ 1.192706542 0.482938200
2286
+ 0.583528120 0.168438837
2287
+ In P
2288
+ 0.232809683 1.000000000
2289
+ In P
2290
+ 0.088674065 1.000000000
2291
+ In P
2292
+ 0.033598828 1.000000000
2293
+ In P
2294
+ 0.011199609 1.000000000
2295
+ In D
2296
+ 94.282575063 0.000436527
2297
+ 19.716431102 0.639187531
2298
+ 19.600106824 -0.646631156
2299
+ 3.564318674 0.211875796
2300
+ 1.701780140 0.421293217
2301
+ 0.764566155 0.384181277
2302
+ In D
2303
+ 0.318267656 1.000000000
2304
+ In D
2305
+ 0.100000000 1.000000000
2306
+ In F
2307
+ 0.264159910 1.000000000
2308
+ In F
2309
+ 0.900000000 1.000000000
2310
+ #BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f]
2311
+ Sn S
2312
+ 1577.071593100 0.000170428
2313
+ 235.266010780 0.000814671
2314
+ 38.206330645 -0.003905790
2315
+ 13.097031765 0.532459223
2316
+ Sn S
2317
+ 11.681492759 1.543528728
2318
+ 5.964760436 0.764215100
2319
+ Sn S
2320
+ 1.889107074 1.000000000
2321
+ Sn S
2322
+ 0.885140806 1.000000000
2323
+ Sn S
2324
+ 0.205001052 1.000000000
2325
+ Sn S
2326
+ 0.076748551 1.000000000
2327
+ Sn S
2328
+ 0.025582850 1.000000000
2329
+ Sn P
2330
+ 221.557674960 0.000311252
2331
+ 21.084021433 0.031108097
2332
+ 8.760013852 -0.275715609
2333
+ Sn P
2334
+ 2.591290972 0.459123287
2335
+ 1.342680116 0.496828672
2336
+ 0.677327358 0.189623778
2337
+ Sn P
2338
+ 0.294187568 1.000000000
2339
+ Sn P
2340
+ 0.118637621 1.000000000
2341
+ Sn P
2342
+ 0.046215751 1.000000000
2343
+ Sn P
2344
+ 0.015405250 1.000000000
2345
+ Sn D
2346
+ 108.332101540 0.000465619
2347
+ 23.703936630 0.054063163
2348
+ 22.339843906 -0.058928769
2349
+ 4.087483403 0.195885009
2350
+ 1.973735415 0.423017992
2351
+ 0.901582577 0.392527162
2352
+ Sn D
2353
+ 0.382371536 1.000000000
2354
+ Sn D
2355
+ 0.120000000 1.000000000
2356
+ Sn F
2357
+ 0.293928485 1.000000000
2358
+ Sn F
2359
+ 1.000000000 1.000000000
2360
+ #BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f]
2361
+ Sb S
2362
+ 1612.419993300 0.000285404
2363
+ 238.844520970 0.001339378
2364
+ 23.998118809 -0.049388155
2365
+ 15.193124213 0.433922273
2366
+ Sb S
2367
+ 11.736409733 0.921255200
2368
+ 6.525977479 0.792352802
2369
+ Sb S
2370
+ 2.024745187 1.000000000
2371
+ Sb S
2372
+ 0.971134186 1.000000000
2373
+ Sb S
2374
+ 0.242543340 1.000000000
2375
+ Sb S
2376
+ 0.092206608 1.000000000
2377
+ Sb S
2378
+ 0.030735536 1.000000000
2379
+ Sb P
2380
+ 215.683933540 0.000260518
2381
+ 16.374479088 0.073728000
2382
+ 9.721628335 -0.272300281
2383
+ Sb P
2384
+ 2.798264315 0.464726924
2385
+ 1.471104503 0.503642421
2386
+ 0.751653853 0.187066663
2387
+ Sb P
2388
+ 0.331686998 1.000000000
2389
+ Sb P
2390
+ 0.139316064 1.000000000
2391
+ Sb P
2392
+ 0.056399308 1.000000000
2393
+ Sb P
2394
+ 0.018799769 1.000000000
2395
+ Sb D
2396
+ 115.903122530 0.000531409
2397
+ 30.474233720 0.005941114
2398
+ 18.228418239 -0.010563707
2399
+ 4.329145665 0.203481773
2400
+ 2.129481850 0.427483789
2401
+ 0.996826367 0.385395608
2402
+ Sb D
2403
+ 0.433472399 1.000000000
2404
+ Sb D
2405
+ 0.140000000 1.000000000
2406
+ Sb F
2407
+ 0.323697060 1.000000000
2408
+ Sb F
2409
+ 1.100000000 1.000000000
2410
+ #BASIS SET: (12s,10p,8d,2f) -> [7s,6p,3d,2f]
2411
+ Te S
2412
+ 6213.200165000 0.000173921
2413
+ 920.896400170 0.001193359
2414
+ 199.280427080 0.003625656
2415
+ 24.774233098 -0.059791033
2416
+ 14.838199169 0.959432033
2417
+ Te S
2418
+ 12.278761954 0.759424299
2419
+ 6.380784553 0.353316895
2420
+ Te S
2421
+ 2.222840521 1.000000000
2422
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2423
+ 1.077604344 1.000000000
2424
+ Te S
2425
+ 0.281366490 1.000000000
2426
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2427
+ 0.107815733 1.000000000
2428
+ Te S
2429
+ 0.035938578 1.000000000
2430
+ Te P
2431
+ 204.294008520 0.000406054
2432
+ 18.208759358 0.060255452
2433
+ 9.921102430 -0.274916713
2434
+ Te P
2435
+ 3.144152868 0.431548500
2436
+ 1.722088403 0.554030791
2437
+ 0.890989457 0.240873112
2438
+ Te P
2439
+ 0.398047196 1.000000000
2440
+ Te P
2441
+ 0.165387852 1.000000000
2442
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2443
+ 0.065082696 1.000000000
2444
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2445
+ 0.021694232 1.000000000
2446
+ Te D
2447
+ 121.510552490 0.000634906
2448
+ 32.968794396 0.006181194
2449
+ 19.249862451 -0.008892983
2450
+ 4.719840725 0.201598848
2451
+ 2.342806142 0.429760490
2452
+ 1.113537941 0.382471268
2453
+ Te D
2454
+ 0.492000615 1.000000000
2455
+ Te D
2456
+ 0.160000000 1.000000000
2457
+ Te F
2458
+ 0.382557570 1.000000000
2459
+ Te F
2460
+ 1.850000000 1.000000000
2461
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
2462
+ I S
2463
+ 5899.579153300 0.000241883
2464
+ 898.542387650 0.001547404
2465
+ 200.372379120 0.004283668
2466
+ 31.418053840 -0.039417936
2467
+ 15.645987838 0.960866920
2468
+ I S
2469
+ 11.815741857 0.759615241
2470
+ 6.461445829 0.424955018
2471
+ I S
2472
+ 2.383806758 1.000000000
2473
+ I S
2474
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2475
+ I S
2476
+ 0.321158758 1.000000000
2477
+ I S
2478
+ 0.123879194 1.000000000
2479
+ I S
2480
+ 0.041293065 1.000000000
2481
+ I P
2482
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2483
+ 20.061411349 0.066168450
2484
+ 9.763146048 -0.285546623
2485
+ I P
2486
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2487
+ 3.619950301 0.389144325
2488
+ 2.023227309 0.656108173
2489
+ 1.036749056 0.318035516
2490
+ I P
2491
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2492
+ I P
2493
+ 0.191165329 1.000000000
2494
+ I P
2495
+ 0.074878813 1.000000000
2496
+ I P
2497
+ 0.024959604 1.000000000
2498
+ I D
2499
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2500
+ 33.404240134 0.006837768
2501
+ 17.805918203 -0.010308159
2502
+ 4.899051035 0.226704577
2503
+ 2.451675311 0.441801139
2504
+ 1.182069343 0.367754722
2505
+ I D
2506
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2507
+ I D
2508
+ 0.170000000 1.000000000
2509
+ I F
2510
+ 0.441418080 1.000000000
2511
+ I F
2512
+ 2.180000000 1.000000000
2513
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
2514
+ Xe S
2515
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2516
+ 983.545306640 0.001625195
2517
+ 219.438813640 0.004603711
2518
+ 23.012587807 -0.146987072
2519
+ 18.048324490 0.575248703
2520
+ Xe S
2521
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2522
+ 6.239091720 0.384705247
2523
+ Xe S
2524
+ 2.625721132 1.000000000
2525
+ Xe S
2526
+ 1.290504294 1.000000000
2527
+ Xe S
2528
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2529
+ Xe S
2530
+ 0.140698881 1.000000000
2531
+ Xe S
2532
+ 0.046899627 1.000000000
2533
+ Xe P
2534
+ 193.814325450 0.000953948
2535
+ 21.725228086 0.057393353
2536
+ 9.889160564 -0.279742666
2537
+ Xe P
2538
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2539
+ 4.092894710 0.366692118
2540
+ 2.254681546 0.726194569
2541
+ 1.154659618 0.355558717
2542
+ Xe P
2543
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2544
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2545
+ 0.219455698 1.000000000
2546
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2547
+ 0.086158997 1.000000000
2548
+ Xe P
2549
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2550
+ Xe D
2551
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2552
+ 38.727062692 0.006089765
2553
+ 15.377328089 -0.009278299
2554
+ 5.260253769 0.228907856
2555
+ 2.659062742 0.444344071
2556
+ 1.293820512 0.360294830
2557
+ Xe D
2558
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2559
+ Xe D
2560
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2561
+ Xe F
2562
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2563
+ Xe F
2564
+ 2.500000000 1.000000000
2565
+ #BASIS SET: (8s,7p,3d,1f) -> [6s,4p,3d,1f]
2566
+ Cs S
2567
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2568
+ 4.363153829 -0.346325697
2569
+ 1.804847516 0.699306371
2570
+ Cs S
2571
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2572
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2573
+ 0.163848588 1.000000000
2574
+ Cs S
2575
+ 0.027230462 1.000000000
2576
+ Cs S
2577
+ 0.011991533 1.000000000
2578
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2579
+ 0.003997178 1.000000000
2580
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2581
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2582
+ 1.965666336 -0.250199620
2583
+ 0.476891952 0.556608501
2584
+ 0.215297496 0.582185534
2585
+ Cs P
2586
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2587
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2588
+ 0.017592078 1.000000000
2589
+ Cs P
2590
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2591
+ Cs D
2592
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2593
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2594
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2595
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2596
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2597
+ Cs F
2598
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2599
+ #BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f]
2600
+ Ba S
2601
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2602
+ 4.982208223 0.975147685
2603
+ Ba S
2604
+ 2.145194391 1.000000000
2605
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2606
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2607
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2608
+ 0.192147570 1.000000000
2609
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2610
+ 0.048465890 1.000000000
2611
+ Ba S
2612
+ 0.020138299 1.000000000
2613
+ Ba S
2614
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2615
+ Ba P
2616
+ 5.500000000 -0.445863130
2617
+ 4.901793834 0.677554798
2618
+ 2.614268506 -0.460105550
2619
+ 0.479033950 0.687496080
2620
+ Ba P
2621
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2622
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2623
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2624
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2625
+ 0.016320066 1.000000000
2626
+ Ba P
2627
+ 0.005440022 1.000000000
2628
+ Ba D
2629
+ 0.966315000 -0.908938000
2630
+ 0.893828000 0.947240000
2631
+ 0.273195000 0.322057000
2632
+ Ba D
2633
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2634
+ Ba D
2635
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2636
+ Ba F
2637
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2638
+ #BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g]
2639
+ La S
2640
+ 5.087399000 -0.441749525
2641
+ 4.270978000 0.858124668
2642
+ La S
2643
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2644
+ La S
2645
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2646
+ La S
2647
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2648
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2649
+ 0.055719523 1.000000000
2650
+ La S
2651
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2652
+ La S
2653
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2654
+ La P
2655
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2656
+ 3.680819162 0.146750385
2657
+ 2.326546208 -0.355818192
2658
+ 0.643426296 0.458349552
2659
+ La P
2660
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2661
+ La P
2662
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2663
+ La P
2664
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2665
+ La P
2666
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2667
+ La D
2668
+ 1.267528802 -0.175692740
2669
+ 0.893953403 0.251399229
2670
+ 0.330957673 0.446032671
2671
+ La D
2672
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2673
+ La D
2674
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2675
+ La F
2676
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2677
+ La F
2678
+ 0.120430000 1.000000000
2679
+ La G
2680
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2681
+ #BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g]
2682
+ Ce S
2683
+ 66920.681000000 0.000005000
2684
+ 7142.419000000 0.000062000
2685
+ 1149.227900000 0.000408000
2686
+ 626.047400000 0.000080000
2687
+ 137.281300000 0.003559000
2688
+ Ce S
2689
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2690
+ Ce S
2691
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2692
+ Ce S
2693
+ 11.885900000 1.000000000
2694
+ Ce S
2695
+ 3.028400000 1.000000000
2696
+ Ce S
2697
+ 1.566400000 1.000000000
2698
+ Ce S
2699
+ 0.593700000 1.000000000
2700
+ Ce S
2701
+ 0.263000000 1.000000000
2702
+ Ce S
2703
+ 0.049000000 1.000000000
2704
+ Ce S
2705
+ 0.020700000 1.000000000
2706
+ Ce S
2707
+ 0.006900000 1.000000000
2708
+ Ce P
2709
+ 1540.614201200 -0.000026957
2710
+ 327.036205010 -0.000284723
2711
+ 109.603501540 -0.000323448
2712
+ 21.538843756 -0.070680313
2713
+ 13.193872708 0.248040390
2714
+ 3.026944331 -0.258594250
2715
+ Ce P
2716
+ 6.436946386 -0.108095010
2717
+ 3.879839818 -0.238033190
2718
+ 1.904821817 -0.197360290
2719
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2720
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2721
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2722
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2723
+ Ce P
2724
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2725
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2726
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2727
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2728
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2729
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2730
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2731
+ Ce D
2732
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2733
+ 109.879800000 0.000991000
2734
+ 36.021100000 0.007778000
2735
+ 14.763700000 -0.062958000
2736
+ 7.328100000 0.180342000
2737
+ 3.944100000 0.432529000
2738
+ Ce D
2739
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2740
+ Ce D
2741
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2742
+ Ce D
2743
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2744
+ Ce D
2745
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2746
+ Ce F
2747
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2748
+ 43.988100000 0.018101000
2749
+ 19.451800000 0.076157000
2750
+ 8.601300000 0.192683000
2751
+ 3.804900000 0.324332000
2752
+ Ce F
2753
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2754
+ Ce F
2755
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2756
+ Ce F
2757
+ 0.216400000 1.000000000
2758
+ Ce G
2759
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2760
+ 1.789720000 0.386040000
2761
+ Ce G
2762
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2763
+ #BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g]
2764
+ Pr S
2765
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2766
+ 10906.625000000 0.000050000
2767
+ 2635.414700000 0.000243000
2768
+ 713.905100000 0.000876000
2769
+ 140.013900000 0.004176000
2770
+ Pr S
2771
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2772
+ Pr S
2773
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2774
+ Pr S
2775
+ 12.495900000 1.000000000
2776
+ Pr S
2777
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2778
+ Pr S
2779
+ 1.645100000 1.000000000
2780
+ Pr S
2781
+ 0.618500000 1.000000000
2782
+ Pr S
2783
+ 0.273100000 1.000000000
2784
+ Pr S
2785
+ 0.050600000 1.000000000
2786
+ Pr S
2787
+ 0.021200000 1.000000000
2788
+ Pr S
2789
+ 0.007066667 1.000000000
2790
+ Pr P
2791
+ 1542.427753000 -0.000039139
2792
+ 334.969076230 -0.000390552
2793
+ 109.623432400 -0.000894065
2794
+ 22.183078862 -0.070604727
2795
+ 13.658163200 0.247475886
2796
+ 3.033195371 -0.257762599
2797
+ Pr P
2798
+ 6.604743388 -0.108340934
2799
+ 3.969554971 -0.240274659
2800
+ 1.887607541 -0.197180698
2801
+ Pr P
2802
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2803
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2804
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2805
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2806
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2807
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2808
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2809
+ Pr P
2810
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2811
+ Pr P
2812
+ 0.011894158 1.000000000
2813
+ Pr D
2814
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2815
+ 107.141400000 0.001545000
2816
+ 37.556200000 0.009004000
2817
+ 15.085900000 -0.047296000
2818
+ 7.383200000 0.202337000
2819
+ 3.979500000 0.435374000
2820
+ Pr D
2821
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2822
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2823
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2824
+ Pr D
2825
+ 0.329600000 1.000000000
2826
+ Pr D
2827
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2828
+ Pr F
2829
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2830
+ 44.583700000 0.020949000
2831
+ 19.873100000 0.085208000
2832
+ 8.910200000 0.205312000
2833
+ 3.997700000 0.333403000
2834
+ Pr F
2835
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2836
+ Pr F
2837
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2838
+ Pr F
2839
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2840
+ Pr G
2841
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2842
+ 2.118860000 0.420100000
2843
+ Pr G
2844
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2845
+ #BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g]
2846
+ Nd S
2847
+ 67945.590000000 0.000015000
2848
+ 9404.408300000 0.000125000
2849
+ 2084.317700000 0.000610000
2850
+ 586.989500000 0.001773000
2851
+ 142.940600000 0.005392000
2852
+ Nd S
2853
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2854
+ Nd S
2855
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2856
+ Nd S
2857
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2858
+ Nd S
2859
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2860
+ Nd S
2861
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2862
+ Nd S
2863
+ 0.642700000 1.000000000
2864
+ Nd S
2865
+ 0.282800000 1.000000000
2866
+ Nd S
2867
+ 0.051900000 1.000000000
2868
+ Nd S
2869
+ 0.021700000 1.000000000
2870
+ Nd S
2871
+ 0.007233333 1.000000000
2872
+ Nd P
2873
+ 1541.915297800 -0.000071997
2874
+ 335.402890490 -0.000586317
2875
+ 106.742033220 -0.001700991
2876
+ 22.896710196 -0.072558323
2877
+ 14.200399316 0.246957030
2878
+ 3.086739442 -0.259215150
2879
+ Nd P
2880
+ 6.710359634 -0.108813310
2881
+ 4.155036767 -0.240766540
2882
+ 1.992922250 -0.190496090
2883
+ Nd P
2884
+ 1.187497872 1.000000000
2885
+ Nd P
2886
+ 0.652593397 1.000000000
2887
+ Nd P
2888
+ 0.293622981 1.000000000
2889
+ Nd P
2890
+ 0.117476924 1.000000000
2891
+ Nd P
2892
+ 0.032216083 1.000000000
2893
+ Nd P
2894
+ 0.010738694 1.000000000
2895
+ Nd D
2896
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2897
+ 105.962100000 0.002222000
2898
+ 38.470400000 0.011016000
2899
+ 15.482600000 -0.031804000
2900
+ 7.426000000 0.223994000
2901
+ 3.999600000 0.436874000
2902
+ Nd D
2903
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2904
+ Nd D
2905
+ 0.989800000 1.000000000
2906
+ Nd D
2907
+ 0.337000000 1.000000000
2908
+ Nd D
2909
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2910
+ Nd F
2911
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2912
+ 45.167900000 0.023585000
2913
+ 20.170000000 0.094142000
2914
+ 9.099900000 0.217456000
2915
+ 4.108500000 0.339612000
2916
+ Nd F
2917
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2918
+ Nd F
2919
+ 0.725800000 1.000000000
2920
+ Nd F
2921
+ 0.256200000 1.000000000
2922
+ Nd G
2923
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2924
+ 2.295570000 0.525920000
2925
+ Nd G
2926
+ 0.431220000 1.000000000
2927
+ #BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g]
2928
+ Pm S
2929
+ 69642.715000000 0.000029000
2930
+ 10512.976000000 0.000217000
2931
+ 2302.557800000 0.001136000
2932
+ 604.176200000 0.003688000
2933
+ 155.762300000 0.007763000
2934
+ Pm S
2935
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2936
+ Pm S
2937
+ 27.874400000 1.000000000
2938
+ Pm S
2939
+ 13.739500000 1.000000000
2940
+ Pm S
2941
+ 3.486900000 1.000000000
2942
+ Pm S
2943
+ 1.786000000 1.000000000
2944
+ Pm S
2945
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3122
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3123
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3124
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3125
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3126
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3127
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3128
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3138
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3205
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3206
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3207
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3208
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3209
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3210
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3211
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3213
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3214
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3215
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3216
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3256
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3259
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3260
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3261
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3279
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3289
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3290
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3291
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3292
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3293
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3370
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3371
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3372
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3373
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3423
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3424
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3427
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3429
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3435
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3437
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3439
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3449
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3450
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3452
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3453
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3454
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3455
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3456
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3457
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3460
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3462
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3465
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3466
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3475
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3477
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3479
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3500
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+ #BASIS SET: (15s,16p,10d,8f,3g) -> [11s,9p,5d,4f,2g]
3502
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3503
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3535
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3536
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3537
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3555
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3586
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3618
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3619
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3620
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3621
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3622
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3623
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3640
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3641
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3642
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3643
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3670
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3704
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3705
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3706
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3754
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3788
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3790
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3807
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3808
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3809
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3838
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3839
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3840
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3841
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3843
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3858
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3859
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3860
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3879
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3881
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3883
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3884
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3885
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3886
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3887
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3889
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3890
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3893
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3901
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3904
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3908
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3912
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3916
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3917
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3918
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3924
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3925
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3926
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3927
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3928
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3929
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3930
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3931
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3933
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3935
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3937
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3939
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3941
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3948
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3950
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3952
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3954
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3958
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3960
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3961
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3965
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3967
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3969
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3970
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3971
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3973
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3974
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3975
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3976
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3977
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3978
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3980
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3982
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3984
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3986
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3988
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3990
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3991
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3992
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3993
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3994
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3995
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3997
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4014
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4015
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4016
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4017
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4018
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4019
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4020
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4021
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4023
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4040
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4042
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4044
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4046
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4053
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4055
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4061
+ 0.754890000 1.000000000
4062
+ #BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
4063
+ Ir S
4064
+ 30.000000000 0.307979032
4065
+ 27.000000000 -0.467263618
4066
+ 13.961973911 0.471610031
4067
+ Ir S
4068
+ 5.395697780 1.000000000
4069
+ Ir S
4070
+ 1.214912872 1.000000000
4071
+ Ir S
4072
+ 0.558857438 1.000000000
4073
+ Ir S
4074
+ 0.140979743 1.000000000
4075
+ Ir S
4076
+ 0.050021925 1.000000000
4077
+ Ir S
4078
+ 0.016673975 1.000000000
4079
+ Ir P
4080
+ 15.902664143 -0.162907201
4081
+ 14.415830698 0.234832130
4082
+ 5.759760899 -0.303053372
4083
+ 1.500891311 0.555129821
4084
+ Ir P
4085
+ 0.723480360 1.000000000
4086
+ Ir P
4087
+ 0.327859803 1.000000000
4088
+ Ir P
4089
+ 0.056000000 1.000000000
4090
+ Ir P
4091
+ 0.018666667 1.000000000
4092
+ Ir D
4093
+ 8.632169250 0.075000100
4094
+ 6.589819230 -0.173269652
4095
+ 1.580837966 0.550651969
4096
+ 0.718278349 0.852736414
4097
+ Ir D
4098
+ 0.305718520 1.000000000
4099
+ Ir D
4100
+ 0.118270719 1.000000000
4101
+ Ir F
4102
+ 1.188570000 1.000000000
4103
+ Ir F
4104
+ 0.384260000 1.000000000
4105
+ Ir G
4106
+ 0.885560000 1.000000000
4107
+ #BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
4108
+ Pt S
4109
+ 30.000000000 0.271482639
4110
+ 27.000000000 -0.422267588
4111
+ 14.408318564 0.443615820
4112
+ Pt S
4113
+ 5.533578801 1.000000000
4114
+ Pt S
4115
+ 1.298643822 1.000000000
4116
+ Pt S
4117
+ 0.587593931 1.000000000
4118
+ Pt S
4119
+ 0.138455873 1.000000000
4120
+ Pt S
4121
+ 0.049204460 1.000000000
4122
+ Pt S
4123
+ 0.016401487 1.000000000
4124
+ Pt P
4125
+ 15.500000000 -0.156727186
4126
+ 14.000000000 0.238534130
4127
+ 6.116121234 -0.310413797
4128
+ 1.571558638 0.564735251
4129
+ Pt P
4130
+ 0.751325108 1.000000000
4131
+ Pt P
4132
+ 0.333064668 1.000000000
4133
+ Pt P
4134
+ 0.057000000 1.000000000
4135
+ Pt P
4136
+ 0.019000000 1.000000000
4137
+ Pt D
4138
+ 8.320793761 0.062945799
4139
+ 7.420722652 -0.090271847
4140
+ 1.657041064 0.168125264
4141
+ 0.739435700 0.250454170
4142
+ Pt D
4143
+ 0.305108560 1.000000000
4144
+ Pt D
4145
+ 0.113504053 1.000000000
4146
+ Pt F
4147
+ 1.307710000 1.000000000
4148
+ Pt F
4149
+ 0.426300000 1.000000000
4150
+ Pt G
4151
+ 1.016230000 1.000000000
4152
+ #BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g]
4153
+ Au S
4154
+ 30.000000000 0.207492311
4155
+ 27.000000000 -0.332678934
4156
+ 14.746824331 0.383028180
4157
+ Au S
4158
+ 5.601724894 1.000000000
4159
+ Au S
4160
+ 1.387416244 1.000000000
4161
+ Au S
4162
+ 0.629230320 1.000000000
4163
+ Au S
4164
+ 0.140275176 1.000000000
4165
+ Au S
4166
+ 0.049379414 1.000000000
4167
+ Au S
4168
+ 0.016459805 1.000000000
4169
+ Au P
4170
+ 15.500000000 0.150017119
4171
+ 14.000000000 -0.236098132
4172
+ 6.422736820 0.314588969
4173
+ 1.659560168 -0.572796704
4174
+ Au P
4175
+ 0.794029140 1.000000000
4176
+ Au P
4177
+ 0.351251554 1.000000000
4178
+ Au P
4179
+ 0.045000000 1.000000000
4180
+ Au P
4181
+ 0.015000000 1.000000000
4182
+ Au D
4183
+ 9.552409866 0.040145560
4184
+ 7.269888694 -0.093690907
4185
+ 1.774649679 0.317462823
4186
+ 0.799605411 0.467951925
4187
+ Au D
4188
+ 0.332522794 1.000000000
4189
+ Au D
4190
+ 0.124451331 1.000000000
4191
+ Au F
4192
+ 1.424690000 1.000000000
4193
+ Au F
4194
+ 0.468340000 1.000000000
4195
+ Au G
4196
+ 1.146900000 1.000000000
4197
+ #BASIS SET: (9s,9p,6d,2f,1g) -> [7s,6p,3d,2f,1g]
4198
+ Hg S
4199
+ 48.013786990 0.005800816
4200
+ 21.239875095 -0.173281652
4201
+ 15.876100879 0.364166850
4202
+ Hg S
4203
+ 5.518053182 1.000000000
4204
+ Hg S
4205
+ 1.509914548 1.000000000
4206
+ Hg S
4207
+ 0.706834822 1.000000000
4208
+ Hg S
4209
+ 0.162662656 1.000000000
4210
+ Hg S
4211
+ 0.056960589 1.000000000
4212
+ Hg S
4213
+ 0.018986863 1.000000000
4214
+ Hg P
4215
+ 17.500000000 -0.086457187
4216
+ 15.252594855 0.153273182
4217
+ 6.440471517 -0.302749552
4218
+ 1.818015992 0.543612850
4219
+ Hg P
4220
+ 0.900679818 1.000000000
4221
+ Hg P
4222
+ 0.413045401 1.000000000
4223
+ Hg P
4224
+ 0.118457027 1.000000000
4225
+ Hg P
4226
+ 0.036087619 1.000000000
4227
+ Hg P
4228
+ 0.012029206 1.000000000
4229
+ Hg D
4230
+ 10.028197701 0.039922353
4231
+ 7.592066149 -0.094774231
4232
+ 1.914425612 0.311641575
4233
+ 0.886415521 0.455670784
4234
+ Hg D
4235
+ 0.381542353 1.000000000
4236
+ Hg D
4237
+ 0.148807401 1.000000000
4238
+ Hg F
4239
+ 1.552170000 1.000000000
4240
+ Hg F
4241
+ 0.524310000 1.000000000
4242
+ Hg G
4243
+ 1.289500000 1.000000000
4244
+ #BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f]
4245
+ Tl S
4246
+ 729.650381450 0.000136728
4247
+ 46.665548707 0.006044344
4248
+ 20.970448726 -0.200220667
4249
+ 14.149588677 0.408016785
4250
+ Tl S
4251
+ 20.730134285 -0.071861136
4252
+ 6.152763131 0.980575084
4253
+ Tl S
4254
+ 1.575732448 1.000000000
4255
+ Tl S
4256
+ 0.749801695 1.000000000
4257
+ Tl S
4258
+ 0.195368162 1.000000000
4259
+ Tl S
4260
+ 0.070878767 1.000000000
4261
+ Tl S
4262
+ 0.023626256 1.000000000
4263
+ Tl P
4264
+ 15.383852616 0.617179492
4265
+ 14.814929544 -0.728592352
4266
+ 6.726125366 0.404381954
4267
+ Tl P
4268
+ 1.962618215 0.431576612
4269
+ 1.033185785 0.392304039
4270
+ 0.538374460 0.140074068
4271
+ Tl P
4272
+ 0.244466117 1.000000000
4273
+ Tl P
4274
+ 0.090785377 1.000000000
4275
+ Tl P
4276
+ 0.033401321 1.000000000
4277
+ Tl P
4278
+ 0.011133774 1.000000000
4279
+ Tl D
4280
+ 57.606819928 0.000160548
4281
+ 9.736886667 0.024456562
4282
+ 6.925620168 -0.069914775
4283
+ 2.139623073 0.194962695
4284
+ 1.083618711 0.297316297
4285
+ 0.523562982 0.237287081
4286
+ Tl D
4287
+ 0.238423094 1.000000000
4288
+ Tl D
4289
+ 0.095000000 1.000000000
4290
+ Tl F
4291
+ 0.284350000 1.000000000
4292
+ Tl F
4293
+ 0.950000000 1.000000000
4294
+ #BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f]
4295
+ Pb S
4296
+ 591.611243700 0.000221265
4297
+ 46.757232559 0.005696196
4298
+ 20.746462696 -0.213740638
4299
+ 14.610796419 0.405026206
4300
+ Pb S
4301
+ 20.222637612 -0.083541883
4302
+ 6.476732487 0.979108924
4303
+ Pb S
4304
+ 1.660060093 1.000000000
4305
+ Pb S
4306
+ 0.804316550 1.000000000
4307
+ Pb S
4308
+ 0.226270390 1.000000000
4309
+ Pb S
4310
+ 0.084014531 1.000000000
4311
+ Pb S
4312
+ 0.028004844 1.000000000
4313
+ Pb P
4314
+ 15.189102118 0.619523036
4315
+ 14.693144415 -0.724984971
4316
+ 6.870589005 0.376800080
4317
+ Pb P
4318
+ 2.202142612 0.401962848
4319
+ 1.220912512 0.460581319
4320
+ 0.633675598 0.193676554
4321
+ Pb P
4322
+ 0.282028371 1.000000000
4323
+ Pb P
4324
+ 0.113333757 1.000000000
4325
+ Pb P
4326
+ 0.043948707 1.000000000
4327
+ Pb P
4328
+ 0.014649569 1.000000000
4329
+ Pb D
4330
+ 61.315369628 0.000338708
4331
+ 12.372195840 0.013788684
4332
+ 6.925494498 -0.075979608
4333
+ 2.331953994 0.281137843
4334
+ 1.210873000 0.444745123
4335
+ 0.600904785 0.353268744
4336
+ Pb D
4337
+ 0.281358698 1.000000000
4338
+ Pb D
4339
+ 0.115000000 1.000000000
4340
+ Pb F
4341
+ 0.289620000 1.000000000
4342
+ Pb F
4343
+ 1.000000000 1.000000000
4344
+ #BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f]
4345
+ Bi S
4346
+ 716.414353100 0.000312543
4347
+ 83.806059047 0.001762477
4348
+ 21.116962853 -0.219109834
4349
+ 15.491448187 0.404112249
4350
+ Bi S
4351
+ 23.239855029 -0.068255759
4352
+ 6.647425500 0.978880465
4353
+ Bi S
4354
+ 1.761774401 1.000000000
4355
+ Bi S
4356
+ 0.872528660 1.000000000
4357
+ Bi S
4358
+ 0.256188960 1.000000000
4359
+ Bi S
4360
+ 0.097073913 1.000000000
4361
+ Bi S
4362
+ 0.032357971 1.000000000
4363
+ Bi P
4364
+ 15.249644669 0.745603560
4365
+ 14.846176053 -0.855786373
4366
+ 7.063682678 0.401491596
4367
+ Bi P
4368
+ 2.588125562 0.355427296
4369
+ 1.502020850 0.639769919
4370
+ 0.767327244 0.323327738
4371
+ Bi P
4372
+ 0.327976490 1.000000000
4373
+ Bi P
4374
+ 0.138203360 1.000000000
4375
+ Bi P
4376
+ 0.055137331 1.000000000
4377
+ Bi P
4378
+ 0.018379110 1.000000000
4379
+ Bi D
4380
+ 66.404481948 0.000381029
4381
+ 13.858426961 0.010746152
4382
+ 7.065451900 -0.071947647
4383
+ 2.525214404 0.261959750
4384
+ 1.341958500 0.425947500
4385
+ 0.683409410 0.336803256
4386
+ Bi D
4387
+ 0.329347554 1.000000000
4388
+ Bi D
4389
+ 0.140000000 1.000000000
4390
+ Bi F
4391
+ 0.312710000 1.000000000
4392
+ Bi F
4393
+ 1.050000000 1.000000000
4394
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
4395
+ Po S
4396
+ 6744.821176500 0.000076892
4397
+ 744.418925320 0.000712848
4398
+ 131.040293090 0.002205758
4399
+ 19.662021030 -0.643647137
4400
+ 16.623025609 0.919971505
4401
+ Po S
4402
+ 23.094002965 -0.070404410
4403
+ 6.970739838 0.978865401
4404
+ Po S
4405
+ 1.849737759 1.000000000
4406
+ Po S
4407
+ 0.930829993 1.000000000
4408
+ Po S
4409
+ 0.286730265 1.000000000
4410
+ Po S
4411
+ 0.109792122 1.000000000
4412
+ Po S
4413
+ 0.036597374 1.000000000
4414
+ Po P
4415
+ 253.990244970 0.000083876
4416
+ 9.871271875 0.245727105
4417
+ 7.448989350 -0.442977637
4418
+ Po P
4419
+ 8.902739541 -0.137982504
4420
+ 5.741466747 0.263040053
4421
+ 1.989632982 0.662258462
4422
+ 0.947032108 0.395470519
4423
+ Po P
4424
+ 0.370711363 1.000000000
4425
+ Po P
4426
+ 0.155547061 1.000000000
4427
+ Po P
4428
+ 0.061173721 1.000000000
4429
+ Po P
4430
+ 0.020391240 1.000000000
4431
+ Po D
4432
+ 67.943077046 0.000489191
4433
+ 14.914219894 0.010157121
4434
+ 7.297394831 -0.069943263
4435
+ 2.682678440 0.262447307
4436
+ 1.437414301 0.427023615
4437
+ 0.739037974 0.325024355
4438
+ Po D
4439
+ 0.358381533 1.000000000
4440
+ Po D
4441
+ 0.150000000 1.000000000
4442
+ Po F
4443
+ 0.332750000 1.000000000
4444
+ Po F
4445
+ 1.400000000 1.000000000
4446
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
4447
+ At S
4448
+ 3635.980935600 0.000125715
4449
+ 537.641298230 0.000759509
4450
+ 91.600030756 0.002579098
4451
+ 20.200005804 -0.547721877
4452
+ 16.893873824 0.784175078
4453
+ At S
4454
+ 18.177216938 -0.130236270
4455
+ 7.231785208 0.964735667
4456
+ At S
4457
+ 1.949619974 1.000000000
4458
+ At S
4459
+ 0.992266952 1.000000000
4460
+ At S
4461
+ 0.319571789 1.000000000
4462
+ At S
4463
+ 0.123425398 1.000000000
4464
+ At S
4465
+ 0.041141799 1.000000000
4466
+ At P
4467
+ 216.815189280 0.000169753
4468
+ 10.592298115 0.226837558
4469
+ 7.459658543 -0.473368484
4470
+ At P
4471
+ 8.948415647 -0.150129535
4472
+ 5.969459246 0.270481418
4473
+ 2.109908821 0.636712177
4474
+ 1.023637037 0.380574726
4475
+ At P
4476
+ 0.421863566 1.000000000
4477
+ At P
4478
+ 0.177571323 1.000000000
4479
+ At P
4480
+ 0.069670887 1.000000000
4481
+ At P
4482
+ 0.023223629 1.000000000
4483
+ At D
4484
+ 70.619633393 0.000599740
4485
+ 16.212096478 0.009344595
4486
+ 7.360740148 -0.070748414
4487
+ 2.930905259 0.240373661
4488
+ 1.608541482 0.418413726
4489
+ 0.841941627 0.328326510
4490
+ At D
4491
+ 0.413356780 1.000000000
4492
+ At D
4493
+ 0.174000000 1.000000000
4494
+ At F
4495
+ 0.374080000 1.000000000
4496
+ At F
4497
+ 1.800000000 1.000000000
4498
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
4499
+ Rn S
4500
+ 5187.744246800 0.000160970
4501
+ 768.144912070 0.001050821
4502
+ 159.351820650 0.002737544
4503
+ 21.863432724 -0.550459049
4504
+ 18.388689978 0.783213739
4505
+ Rn S
4506
+ 24.816226448 -0.082636797
4507
+ 7.292330168 1.092625600
4508
+ Rn S
4509
+ 2.085043717 1.000000000
4510
+ Rn S
4511
+ 1.091524595 1.000000000
4512
+ Rn S
4513
+ 0.349157084 1.000000000
4514
+ Rn S
4515
+ 0.136484230 1.000000000
4516
+ Rn S
4517
+ 0.045494743 1.000000000
4518
+ Rn P
4519
+ 194.689187230 0.000262658
4520
+ 11.210013525 0.199523026
4521
+ 7.529831649 -0.459944796
4522
+ Rn P
4523
+ 9.084500030 -0.230939174
4524
+ 6.263148972 0.397476142
4525
+ 2.254519373 0.830266938
4526
+ 1.118066692 0.514670131
4527
+ Rn P
4528
+ 0.474444926 1.000000000
4529
+ Rn P
4530
+ 0.201723546 1.000000000
4531
+ Rn P
4532
+ 0.079503144 1.000000000
4533
+ Rn P
4534
+ 0.026501048 1.000000000
4535
+ Rn D
4536
+ 75.302723665 0.000735902
4537
+ 17.965913830 0.008949083
4538
+ 7.374129803 -0.076641664
4539
+ 3.229625858 0.229754046
4540
+ 1.793784051 0.439914953
4541
+ 0.946333197 0.352593952
4542
+ Rn D
4543
+ 0.468604822 1.000000000
4544
+ Rn D
4545
+ 0.200000000 1.000000000
4546
+ Rn F
4547
+ 0.418060000 1.000000000
4548
+ Rn F
4549
+ 2.100000000 1.000000000