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

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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/def2-mtzvp.dat ADDED
@@ -0,0 +1,4719 @@
1
+ #----------------------------------------------------------------------
2
+ # Basis Set Exchange
3
+ # Version 0.10
4
+ # https://www.basissetexchange.org
5
+ #----------------------------------------------------------------------
6
+ # Basis set: def2-mTZVP
7
+ # Description: def2-mTZVP basis for B97-3c method
8
+ # Role: orbital
9
+ # Version: 1 (Data from Sebastian Ehlert)
10
+ #----------------------------------------------------------------------
11
+
12
+
13
+ BASIS "ao basis" SPHERICAL PRINT
14
+ #BASIS SET: (5s) -> [3s]
15
+ H S
16
+ 34.061341 .60251978E-02
17
+ 5.1235746 .45021094E-01
18
+ 1.1646626 .20189726
19
+ H S
20
+ .32723041 1.0000000
21
+ H S
22
+ .10307241 1.0000000
23
+ #BASIS SET: (5s) -> [3s]
24
+ He S
25
+ 98.078321616 .75803064967E-02
26
+ 14.764404247 .54848620937E-01
27
+ 3.3185831473 .22074382186
28
+ He S
29
+ .87413869551 1.0000000000
30
+ He S
31
+ .24459897208 1.0000000000
32
+ #BASIS SET: (11s,2p) -> [5s,1p]
33
+ Li S
34
+ 6269.2628010 .20540968826E-03
35
+ 940.31612431 .15916554089E-02
36
+ 214.22107528 .82869829707E-02
37
+ 60.759840184 .33856374249E-01
38
+ 19.915152032 .11103225876
39
+ 7.3171509797 .27449383329
40
+ Li S
41
+ 2.9724674216 .23792456411
42
+ 1.2639852314 .30765411924
43
+ Li S
44
+ .51427489953 1.0000000000
45
+ Li S
46
+ .77030885901E-01 1.0000000000
47
+ Li S
48
+ .28938896433E-01 1.0000000000
49
+ Li P
50
+ .45 0.371
51
+ .10 1.00
52
+ #BASIS SET: (11s,4p) -> [5s,2p]
53
+ Be S
54
+ 4700.2365626 .23584389316E-03
55
+ 704.82845622 .18243791019E-02
56
+ 160.43110478 .93966148224E-02
57
+ 45.425347336 .36908924159E-01
58
+ 14.798334125 .10897561281
59
+ 5.3512452537 .21694284551
60
+ Be S
61
+ 2.1542044819 .44695408857
62
+ .93363744400 .20866985771
63
+ Be S
64
+ .18791432989 1.0000000000
65
+ Be S
66
+ .74648267947E-01 1.0000000000
67
+ Be S
68
+ .32650484598E-01 1.0000000000
69
+ Be P
70
+ 3.6316917145 -.29033998305E-01
71
+ .71695694366 -.16877854032
72
+ .19541932860 -.51403419628
73
+ Be P
74
+ .60515465890E-01 1.0000000000
75
+ #BASIS SET: (11s,6p,1d) -> [5s,3p,1d]
76
+ B S
77
+ 8564.8660687 0.22837198155E-03
78
+ 1284.1516263 0.17682576447E-02
79
+ 292.27871604 0.91407080516E-02
80
+ 82.775469176 0.36342638989E-01
81
+ 27.017939269 0.11063458441
82
+ 9.8149619660 0.23367344321
83
+ B S
84
+ 3.9318559059 0.41818777978
85
+ 1.6595599712 0.22325473798
86
+ B S
87
+ 0.35762965239 1.0000000000
88
+ B S
89
+ 0.14246277496 1.0000000000
90
+ B S
91
+ 0.60560594768E-01 1.0000000000
92
+ B P
93
+ 22.453875803 0.50265575179E-02
94
+ 5.1045058330 0.32801738965E-01
95
+ 1.4986081344 0.13151230768
96
+ 0.50927831315 0.33197167769
97
+ B P
98
+ 0.18147077798 0.47314319570
99
+ B P
100
+ 0.64621893904E-01 0.25802783943
101
+ B D
102
+ 0.70000000000 1.0000000000
103
+ #BASIS SET: (11s,6p,1d) -> [5s,3p,1d]
104
+ C S
105
+ 13575.349682 .22245814352E-03
106
+ 2035.2333680 .17232738252E-02
107
+ 463.22562359 .89255715314E-02
108
+ 131.20019598 .35727984502E-01
109
+ 42.853015891 .11076259931
110
+ 15.584185766 .24295627626
111
+ C S
112
+ 6.2067138508 .41440263448
113
+ 2.5764896527 .23744968655
114
+ C S
115
+ .57696339419 1.0000000000
116
+ C S
117
+ .22972831358 1.0000000000
118
+ C S
119
+ .95164440028E-01 1.0000000000
120
+ C P
121
+ 34.697232244 .53333657805E-02
122
+ 7.9582622826 .35864109092E-01
123
+ 2.3780826883 .14215873329
124
+ .81433208183 .34270471845
125
+ C P
126
+ .28887547253 .46445822433
127
+ C P
128
+ .10056823671 .24955789874
129
+ C D
130
+ .80 1.00
131
+ #BASIS SET: (11s,6p,1d) -> [5s,3p,1d]
132
+ N S
133
+ 19730.800647 .21887984991E-03
134
+ 2957.8958745 .16960708803E-02
135
+ 673.22133595 .87954603538E-02
136
+ 190.68249494 .35359382605E-01
137
+ 62.295441898 .11095789217
138
+ 22.654161182 .24982972552
139
+ N S
140
+ 8.9791477428 .40623896148
141
+ 3.6863002370 .24338217176
142
+ N S
143
+ .84660076805 1.0000000000
144
+ N S
145
+ .33647133771 1.0000000000
146
+ N S
147
+ .13647653675 1.0000000000
148
+ N P
149
+ 49.200380510 .55552416751E-02
150
+ 11.346790537 .38052379723E-01
151
+ 3.4273972411 .14953671029
152
+ 1.1785525134 .34949305230
153
+ N P
154
+ .41642204972 .45843153697
155
+ N P
156
+ .14260826011 .24428771672
157
+ N D
158
+ 0.8000000 1.0000000
159
+ #BASIS SET: (11s,6p,2d) -> [5s,3p,2d]
160
+ O S
161
+ 27032.382631 0.21726302465E-03
162
+ 4052.3871392 0.16838662199E-02
163
+ 922.32722710 0.87395616265E-02
164
+ 261.24070989 0.35239968808E-01
165
+ 85.354641351 0.11153519115
166
+ 31.035035245 0.25588953961
167
+ O S
168
+ 12.260860728 0.39768730901
169
+ 4.9987076005 0.24627849430
170
+ O S
171
+ 1.1703108158 1.0000000000
172
+ O S
173
+ 0.46474740994 1.0000000000
174
+ O S
175
+ 0.18504536357 1.0000000000
176
+ O P
177
+ 63.274954801 0.60685103418E-02
178
+ 14.627049379 0.41912575824E-01
179
+ 4.4501223456 0.16153841088
180
+ 1.5275799647 0.35706951311
181
+ O P
182
+ 0.52935117943 0.44794207502
183
+ O P
184
+ 0.17478421270 0.24446069663
185
+ O D
186
+ 0.90000000000 1.0000000000
187
+ O D
188
+ 0.15000000000 1.0000000000
189
+ #BASIS SET: (11s,6p,1d) -> [5s,3p,1d]
190
+ F S
191
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192
+ 5318.4728983 0.16700686527E-02
193
+ 1210.4810975 0.86733211476E-02
194
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195
+ 112.01943181 0.11165320133
196
+ 40.714740248 0.25988506647
197
+ F S
198
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199
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200
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201
+ 1.5440477509 1.0000000000
202
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203
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204
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205
+ 0.24027979698 1.0000000000
206
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207
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208
+ 18.594010743 0.44303143530E-01
209
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210
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211
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212
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213
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214
+ 0.21651300410 0.24319875730
215
+ F D
216
+ 0.90000000000 1.0000000000
217
+ #BASIS SET: (11s,6p,1d) -> [5s,3p,1d]
218
+ Ne S
219
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220
+ 6755.9768656 0.16812736757E-02
221
+ 1537.6502864 0.87356062782E-02
222
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223
+ 142.28655638 0.11321521454
224
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225
+ Ne S
226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
+ 23.176124101 0.45888009138E-01
237
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238
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239
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240
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241
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242
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243
+ Ne D
244
+ 1.0000000000 1.0000000000
245
+ #BASIS SET: (14s,7p) -> [5s,3p]
246
+ Na S
247
+ 26041.109927 .61806342811E-03
248
+ 3906.1268548 .47748604414E-02
249
+ 888.97454993 .24471684829E-01
250
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251
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252
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253
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254
+ Na S
255
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256
+ 16.308243025 .92648010794E-01
257
+ 2.3730384125 -.39938670172
258
+ Na S
259
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260
+ .40806460959 .55692596966
261
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262
+ .49967582329E-01 1.0000000000
263
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264
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265
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266
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267
+ 32.232700393 .41620846251E-01
268
+ 9.9816075360 .16281916885
269
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270
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271
+ Na P
272
+ .41743959423 .23040759559
273
+ Na P
274
+ .052 1.00
275
+ #BASIS SET: (14s,7p) -> [5s,3p]
276
+ Mg S
277
+ 31438.349555 .60912311326E-03
278
+ 4715.5153354 .47066196465E-02
279
+ 1073.1629247 .24135820657E-01
280
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281
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282
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283
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284
+ Mg S
285
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286
+ 19.725520777 .90913704392E-01
287
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288
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289
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290
+ .54329451156 .52141091954
291
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292
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293
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294
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295
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296
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297
+ 42.120069376 .39318014098E-01
298
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299
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300
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301
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302
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303
+ Mg P
304
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305
+ #BASIS SET: (14s,9p,1d) -> [5s,4p,1d]
306
+ Al S
307
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308
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309
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310
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311
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312
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313
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314
+ Al S
315
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316
+ 23.031408972 0.87906743952E-01
317
+ 3.6348797649 -0.34246704535
318
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319
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320
+ 0.76103394581 0.58071016470
321
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322
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323
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324
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325
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326
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327
+ 107.08195049 0.18568641823E-01
328
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329
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330
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331
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332
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333
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334
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335
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336
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337
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338
+ Al D
339
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340
+ #BASIS SET: (14s,9p,1d) -> [5s,4p,1d]
341
+ Si S
342
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343
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344
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345
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346
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347
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348
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349
+ Si S
350
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351
+ 26.624606846 .94676139318E-01
352
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353
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354
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355
+ 1.0106094922 .63865786699
356
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357
+ .23701751489 1.0000000000
358
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359
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360
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361
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362
+ 93.137683104 .20556257749E-01
363
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364
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365
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366
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367
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368
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369
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370
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371
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372
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373
+ Si D
374
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375
+ #BASIS SET: (14s,9p,1d) -> [5s,4p,1d]
376
+ P S
377
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378
+ 7863.2660552 .42678595308E-02
379
+ 1789.5227333 .21931529186E-01
380
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381
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382
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383
+ 21.643663201 .35350558156
384
+ P S
385
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386
+ 30.550439817 .95650470295E-01
387
+ 5.4537087661 -.29454270186
388
+ P S
389
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390
+ 1.2726688867 .66109396473
391
+ P S
392
+ .31645005203 1.0000000000
393
+ P S
394
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395
+ P P
396
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397
+ 111.58882756 .20250297999E-01
398
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399
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400
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401
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402
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403
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404
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405
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406
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407
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408
+ P D
409
+ 0.5500000 1.0000000
410
+ #BASIS SET: (14s,9p,1d) -> [5s,4p,1d]
411
+ S S
412
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413
+ 9102.6106854 .42297224557E-02
414
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415
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416
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417
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418
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419
+ S S
420
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421
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422
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423
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424
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425
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426
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427
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428
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429
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430
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431
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432
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433
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434
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435
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436
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437
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438
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439
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440
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441
+ S P
442
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443
+ S D
444
+ .55 1.00
445
+ #BASIS SET: (14s,9p,1d) -> [5s,4p,1d]
446
+ Cl S
447
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448
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449
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451
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452
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453
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454
+ Cl S
455
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456
+ 39.339582961 0.10786112456
457
+ 7.6740679989 -0.27408821574
458
+ Cl S
459
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460
+ 1.8385832573 0.68636955368
461
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462
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463
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464
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465
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466
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467
+ 157.64241690 0.18879300374E-01
468
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469
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470
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471
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472
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473
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474
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475
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476
+ Cl P
477
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478
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479
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480
+ #BASIS SET: (14s,9p,1d) -> [5s,4p,1d]
481
+ Ar S
482
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483
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484
+ 2700.1642973 0.20307073910E-01
485
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486
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487
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488
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489
+ Ar S
490
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491
+ 44.163688009 0.11226433999
492
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493
+ Ar S
494
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495
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496
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497
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498
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499
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500
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501
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502
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503
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504
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505
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506
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507
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508
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509
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510
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511
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512
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513
+ Ar D
514
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515
+ #BASIS SET: (17s,11p) -> [6s,4p]
516
+ K S
517
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518
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519
+ 5253.2344745 .95310527769E-02
520
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521
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522
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523
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524
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525
+ K S
526
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527
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528
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529
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530
+ K S
531
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532
+ .70209907282 .75528392045
533
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534
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535
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536
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537
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538
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539
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540
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541
+ 172.13265061 .20673630835E-01
542
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543
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544
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545
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546
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547
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548
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549
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550
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551
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552
+ K P
553
+ .041737 1.000000
554
+ #BASIS SET: (17s,11p,4d) -> [6s,4p,2d]
555
+ Ca S
556
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557
+ 25861.519275 .18076521980E-02
558
+ 5885.6618668 .93943844255E-02
559
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560
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561
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562
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563
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564
+ Ca S
565
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566
+ 58.840299883 -.11547027448
567
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568
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569
+ Ca S
570
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571
+ .84862621528 .72625219172
572
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573
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574
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575
+ .66821582613E-01 1.0000000000
576
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577
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578
+ Ca P
579
+ 836.97262058 .25258346092E-02
580
+ 197.93040142 .20076506686E-01
581
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582
+ 23.282687170 .25247029915
583
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584
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585
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586
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587
+ 1.8139259790 .55088108210
588
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589
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590
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591
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592
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593
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594
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595
+ 1.3177128032 0.26052853169
596
+ 0.32188682649 0.45233836380
597
+ Ca D
598
+ 0.70528614919E-01 1.0000000000
599
+ #BASIS SET: (17s,11p,6d) -> [6s,4p,3d]
600
+ Sc S
601
+ 191612.91874 .23076475942E-03
602
+ 28723.850363 .17890329946E-02
603
+ 6537.0116490 .92990401140E-02
604
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605
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606
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607
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608
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609
+ Sc S
610
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611
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612
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613
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614
+ Sc S
615
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616
+ .98255784150 .71948970378
617
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618
+ .42483192773 1.0000000000
619
+ Sc S
620
+ .77185462096E-01 1.0000000000
621
+ Sc S
622
+ .30147219702E-01 1.0000000000
623
+ Sc P
624
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625
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626
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627
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628
+ 10.393798285 .39675535929
629
+ 4.1606304559 .23208624517
630
+ Sc P
631
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632
+ 2.1121544865 .55109256629
633
+ .84184709021 1.0090635806
634
+ Sc P
635
+ .32297542652 1.0000000000
636
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637
+ .089748 1.000000
638
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639
+ 30.989390993 .11902837431E-01
640
+ 8.6905465069 .67655856850E-01
641
+ 2.9520256337 .21332539722
642
+ 1.0761910745 .38391075578
643
+ Sc D
644
+ .38338915095 .43354716259
645
+ Sc D
646
+ .12534686113 .24509263822
647
+ #BASIS SET: (17s,11p,6d) -> [6s,4p,3d]
648
+ Ti S
649
+ 211575.69025 .23318151011E-03
650
+ 31714.945058 .18079690851E-02
651
+ 7217.5476543 .93984311352E-02
652
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653
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654
+ 238.74942264 .29208551143
655
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656
+ 36.403919209 .21090534061
657
+ Ti S
658
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659
+ 71.791209711 -.11746490087
660
+ 11.158534615 .56503342318
661
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662
+ Ti S
663
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664
+ 1.1201076403 .72103186735
665
+ Ti S
666
+ .48080118839 1.0000000000
667
+ Ti S
668
+ .85157274977E-01 1.0000000000
669
+ Ti S
670
+ .32657477046E-01 1.0000000000
671
+ Ti P
672
+ 1063.1474732 .24690839320E-02
673
+ 251.56507061 .19773345523E-01
674
+ 80.408554854 .90987976672E-01
675
+ 29.768193269 .25559900413
676
+ 11.736830556 .40489386764
677
+ 4.7142375230 .23693402558
678
+ Ti P
679
+ 17.796803704 -.27878639615E-01
680
+ 2.4272698680 .55672914668
681
+ .96823445537 1.0055447350
682
+ Ti P
683
+ .37056694165 1.0000000000
684
+ Ti P
685
+ .101561 1.000000
686
+ Ti D
687
+ 37.713384723 .11513835092E-01
688
+ 10.692931184 .67246343996E-01
689
+ 3.6728446990 .21484207775
690
+ 1.3588590303 .38890892779
691
+ Ti D
692
+ .49213295253 .43040835243
693
+ Ti D
694
+ .16330520653 .23253305465
695
+ #BASIS SET: (17s,11p,6d) -> [6s,4p,3d]
696
+ V S
697
+ 232340.65058 .23072410092E-03
698
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699
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702
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707
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709
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711
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712
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713
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714
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715
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716
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717
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718
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720
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721
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722
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727
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728
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729
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730
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731
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733
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734
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735
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742
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744
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745
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746
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750
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751
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752
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753
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755
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757
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758
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759
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760
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761
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762
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763
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764
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765
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766
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767
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768
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769
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770
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771
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772
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773
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774
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775
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776
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777
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778
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779
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780
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781
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782
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783
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784
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785
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786
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787
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788
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789
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790
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791
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792
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793
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794
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795
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796
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798
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799
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800
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801
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802
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803
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804
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805
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806
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807
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808
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809
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810
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811
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812
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813
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814
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815
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816
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817
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818
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819
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820
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821
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822
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823
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824
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825
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826
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827
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828
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829
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830
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831
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832
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833
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834
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835
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836
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837
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838
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839
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840
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841
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842
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843
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846
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847
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850
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851
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852
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853
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854
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855
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856
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857
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858
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859
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860
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862
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864
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865
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866
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868
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869
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870
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871
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872
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873
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874
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875
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876
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877
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878
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879
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880
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883
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884
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885
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886
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887
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888
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889
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894
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902
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903
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906
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907
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908
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909
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910
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911
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912
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913
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914
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915
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916
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917
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918
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921
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924
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925
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926
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927
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928
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929
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930
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931
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932
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933
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934
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935
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936
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937
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938
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940
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950
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951
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952
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953
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954
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955
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956
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957
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958
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959
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960
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961
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962
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963
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964
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965
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966
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967
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968
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969
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970
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973
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974
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975
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976
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977
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978
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979
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981
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982
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983
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984
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985
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986
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987
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990
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991
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993
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994
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995
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997
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998
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999
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1000
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1001
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1002
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1003
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1004
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1005
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1006
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1007
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1008
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1009
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1010
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1011
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1012
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1013
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1014
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1015
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1016
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1017
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1018
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1019
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1020
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1021
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1022
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1023
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1024
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1025
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1026
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1027
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1028
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1029
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1030
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1031
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1032
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1033
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1034
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1035
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1038
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1039
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1040
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1043
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1044
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1045
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1046
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1048
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1049
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1051
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1052
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1053
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1054
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1055
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1056
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1057
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1058
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1059
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1060
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1062
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1063
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1064
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1065
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1066
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1067
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1068
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1069
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1070
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1071
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1072
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1073
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1074
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1075
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1076
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1077
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1078
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1079
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1080
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1081
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1082
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1083
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1087
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1088
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1089
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1092
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1093
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1094
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1095
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1096
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1097
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1098
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1099
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1100
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1101
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1102
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1103
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1104
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1105
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1106
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1108
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1109
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1110
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1111
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1112
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1113
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1114
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1115
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1116
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1117
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1118
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1119
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1120
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1121
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1122
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1123
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1124
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1125
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1126
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1127
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1128
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1129
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1130
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1131
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1132
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1133
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1134
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1137
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1138
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1139
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1140
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1142
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1143
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1145
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1146
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1147
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1148
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1149
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1150
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1151
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1152
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1153
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1154
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1155
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1156
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1157
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1159
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1160
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1161
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1162
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1163
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1164
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1165
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1166
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1167
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1168
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1169
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1170
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1171
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1173
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1175
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1176
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1177
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1178
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1179
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1180
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1181
+ #BASIS SET: (17s,13p,7d) -> [6s,5p,3d]
1182
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1183
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1184
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1185
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1189
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+ #BASIS SET: (7s,7p,5d) -> [6s,4p,3d]
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+ #BASIS SET: (7s,7p,5d) -> [6s,4p,3d]
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+ #BASIS SET: (7s,7p,6d) -> [6s,4p,3d]
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+ #BASIS SET: (7s,7p,6d) -> [6s,4p,3d]
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+ Pd S
1698
+ 0.37548442674E-01 1.0000000000
1699
+ Pd P
1700
+ 12.552899300 0.61728998206E-01
1701
+ 7.2444496380 -0.24178626753
1702
+ 1.8905941078 0.49453200915
1703
+ 0.90737168760 0.50454362626
1704
+ Pd P
1705
+ 0.40877210813 1.0000000000
1706
+ Pd P
1707
+ 0.11500000000 1.0000000000
1708
+ Pd P
1709
+ 0.37000000000E-01 1.0000000000
1710
+ Pd D
1711
+ 22.357457575 0.39559479546E-02
1712
+ 10.682526382 -0.14039011601E-01
1713
+ 2.4858232550 0.24219476776
1714
+ 1.0735333903 0.42580283281
1715
+ Pd D
1716
+ 0.42613842853 1.0000000000
1717
+ Pd D
1718
+ 0.15046355385 1.0000000000
1719
+ #BASIS SET: (7s,7p,6d) -> [6s,4p,3d]
1720
+ Ag S
1721
+ 19.000000000 -0.16600104141
1722
+ 15.428199933 0.35665095918
1723
+ Ag S
1724
+ 6.0553507268 1.0000000000
1725
+ Ag S
1726
+ 1.4162368935 1.0000000000
1727
+ Ag S
1728
+ 0.61758635858 1.0000000000
1729
+ Ag S
1730
+ 0.10474197431 1.0000000000
1731
+ Ag S
1732
+ 0.37685106264E-01 1.0000000000
1733
+ Ag P
1734
+ 13.188180180 0.66928737147E-01
1735
+ 7.7952789138 -0.24735235409
1736
+ 2.0351571912 0.49154280216
1737
+ 0.98093914842 0.49741609006
1738
+ Ag P
1739
+ 0.44451179958 1.0000000000
1740
+ Ag P
1741
+ 0.13000000000 1.0000000000
1742
+ Ag P
1743
+ 0.41200000000E-01 1.0000000000
1744
+ Ag D
1745
+ 25.784397351 0.35645063082E-02
1746
+ 11.396636755 -0.12984262784E-01
1747
+ 2.7345581361 0.24108826548
1748
+ 1.1873583605 0.42412330744
1749
+ Ag D
1750
+ 0.47316910566 1.0000000000
1751
+ Ag D
1752
+ 0.16746017986 1.0000000000
1753
+ #BASIS SET: (7s,7p,6d) -> [6s,4p,3d]
1754
+ Cd S
1755
+ 20.000000000 -0.17401196927
1756
+ 16.309051661 0.37137277194
1757
+ Cd S
1758
+ 6.4512709901 1.0000000000
1759
+ Cd S
1760
+ 1.5350047390 1.0000000000
1761
+ Cd S
1762
+ 0.68983631523 1.0000000000
1763
+ Cd S
1764
+ 0.13475720977 1.0000000000
1765
+ Cd S
1766
+ 0.47416874527E-01 1.0000000000
1767
+ Cd P
1768
+ 14.000681404 0.69333062793E-01
1769
+ 8.3094019872 -0.25420103681
1770
+ 2.2020058122 0.49200980368
1771
+ 1.0779246137 0.49702118131
1772
+ Cd P
1773
+ 0.50111879846 1.0000000000
1774
+ Cd P
1775
+ 0.16000000000 1.0000000000
1776
+ Cd P
1777
+ 0.51600000000E-01 1.0000000000
1778
+ Cd D
1779
+ 30.380789793 0.32545123835E-02
1780
+ 11.474551578 -0.14212074843E-01
1781
+ 3.0507394903 0.24961756436
1782
+ 1.3622028524 0.44905635176
1783
+ Cd D
1784
+ 0.56399409888 1.0000000000
1785
+ Cd D
1786
+ 0.20916686535 1.0000000000
1787
+ #BASIS SET: (10s,9p,8d) -> [6s,5p,3d]
1788
+ In S
1789
+ 847.79276774 0.12432052471E-03
1790
+ 72.041054824 0.23600367607E-02
1791
+ 41.061316522 -0.85588299453E-02
1792
+ 12.407609713 0.62952032489
1793
+ In S
1794
+ 11.640316941 1.5543429200
1795
+ 6.3695642727 0.67492488361
1796
+ In S
1797
+ 1.7063236353 1.0000000000
1798
+ In S
1799
+ 0.78666967936 1.0000000000
1800
+ In S
1801
+ 0.16965196873 1.0000000000
1802
+ In S
1803
+ 0.62074858667E-01 1.0000000000
1804
+ In P
1805
+ 268.28136685 0.11542193636E-03
1806
+ 14.781553782 0.77779830292E-01
1807
+ 8.8041476194 -0.28332389472
1808
+ In P
1809
+ 2.3717277227 0.47896111744
1810
+ 1.1927065422 0.48293819961
1811
+ 0.58352812041 0.16843883728
1812
+ In P
1813
+ 0.23280968310 1.0000000000
1814
+ In P
1815
+ 0.88674065208E-01 1.0000000000
1816
+ In P
1817
+ 0.33598828267E-01 1.0000000000
1818
+ In D
1819
+ 94.282575063 0.43652729696E-03
1820
+ 19.716431102 0.63918753088
1821
+ 19.600106824 -0.64663115577
1822
+ 3.5643186737 0.21187579614
1823
+ 1.7017801400 0.42129321741
1824
+ 0.76456615531 0.38418127707
1825
+ In D
1826
+ 0.31826765584 1.0000000000
1827
+ In D
1828
+ 0.10000000000 1.0000000000
1829
+ #BASIS SET: (10s,9p,8d) -> [6s,5p,3d]
1830
+ Sn S
1831
+ 1577.0715931 0.17042767713E-03
1832
+ 235.26601078 0.81467057272E-03
1833
+ 38.206330645 -0.39057904293E-02
1834
+ 13.097031765 0.53245922343
1835
+ Sn S
1836
+ 11.681492759 1.5435287275
1837
+ 5.9647604361 0.76421510041
1838
+ Sn S
1839
+ 1.8891070740 1.0000000000
1840
+ Sn S
1841
+ 0.88514080630 1.0000000000
1842
+ Sn S
1843
+ 0.20500105152 1.0000000000
1844
+ Sn S
1845
+ 0.76748551032E-01 1.0000000000
1846
+ Sn P
1847
+ 221.55767496 0.31125177983E-03
1848
+ 21.084021433 0.31108097016E-01
1849
+ 8.7600138521 -0.27571560918
1850
+ Sn P
1851
+ 2.5912909722 0.45912328666
1852
+ 1.3426801157 0.49682867217
1853
+ 0.67732735829 0.18962377821
1854
+ Sn P
1855
+ 0.29418756752 1.0000000000
1856
+ Sn P
1857
+ 0.11863762052 1.0000000000
1858
+ Sn P
1859
+ 0.46215750632E-01 1.0000000000
1860
+ Sn D
1861
+ 108.33210154 0.46561853277E-03
1862
+ 23.703936630 0.54063163067E-01
1863
+ 22.339843906 -0.58928768877E-01
1864
+ 4.0874834028 0.19588500896
1865
+ 1.9737354146 0.42301799185
1866
+ 0.90158257692 0.39252716176
1867
+ Sn D
1868
+ 0.38237153649 1.0000000000
1869
+ Sn D
1870
+ 0.12000000000 1.0000000000
1871
+ #BASIS SET: (10s,9p,8d) -> [6s,5p,3d]
1872
+ Sb S
1873
+ 1612.4199933 0.28540380783E-03
1874
+ 238.84452097 0.13393778746E-02
1875
+ 23.998118809 -0.49388154574E-01
1876
+ 15.193124213 0.43392227254
1877
+ Sb S
1878
+ 11.736409733 0.92125519965
1879
+ 6.5259774794 0.79235280226
1880
+ Sb S
1881
+ 2.0247451872 1.0000000000
1882
+ Sb S
1883
+ 0.97113418587 1.0000000000
1884
+ Sb S
1885
+ 0.24254333998 1.0000000000
1886
+ Sb S
1887
+ 0.92206608177E-01 1.0000000000
1888
+ Sb P
1889
+ 215.68393354 0.26051823221E-03
1890
+ 16.374479088 0.73728000195E-01
1891
+ 9.7216283345 -0.27230028128
1892
+ Sb P
1893
+ 2.7982643154 0.46472692374
1894
+ 1.4711045033 0.50364242075
1895
+ 0.75165385301 0.18706666294
1896
+ Sb P
1897
+ 0.33168699849 1.0000000000
1898
+ Sb P
1899
+ 0.13931606366 1.0000000000
1900
+ Sb P
1901
+ 0.56399307526E-01 1.0000000000
1902
+ Sb D
1903
+ 115.90312253 0.53140915051E-03
1904
+ 30.474233720 0.59411139166E-02
1905
+ 18.228418239 -0.10563706947E-01
1906
+ 4.3291456646 0.20348177341
1907
+ 2.1294818496 0.42748378928
1908
+ 0.99682636692 0.38539560809
1909
+ Sb D
1910
+ 0.43347239863 1.0000000000
1911
+ Sb D
1912
+ 0.14000000000 1.0000000000
1913
+ #BASIS SET: (11s,9p,8d) -> [6s,5p,3d]
1914
+ Te S
1915
+ 6213.2001650 0.17392073280E-03
1916
+ 920.89640017 0.11933589842E-02
1917
+ 199.28042708 0.36256556777E-02
1918
+ 24.774233098 -0.59791033012E-01
1919
+ 14.838199169 0.95943203263
1920
+ Te S
1921
+ 12.278761954 0.75942429936
1922
+ 6.3807845532 0.35331689542
1923
+ Te S
1924
+ 2.2228405205 1.0000000000
1925
+ Te S
1926
+ 1.0776043442 1.0000000000
1927
+ Te S
1928
+ 0.28136649025 1.0000000000
1929
+ Te S
1930
+ 0.10781573341 1.0000000000
1931
+ Te P
1932
+ 204.29400852 0.40605406751E-03
1933
+ 18.208759358 0.60255451613E-01
1934
+ 9.9211024302 -0.27491671277
1935
+ Te P
1936
+ 3.1441528685 0.43154849974
1937
+ 1.7220884031 0.55403079110
1938
+ 0.89098945714 0.24087311227
1939
+ Te P
1940
+ 0.39804719568 1.0000000000
1941
+ Te P
1942
+ 0.16538785242 1.0000000000
1943
+ Te P
1944
+ 0.65082695586E-01 1.0000000000
1945
+ Te D
1946
+ 121.51055249 0.63490629024E-03
1947
+ 32.968794396 0.61811936324E-02
1948
+ 19.249862451 -0.88929825218E-02
1949
+ 4.7198407254 0.20159884764
1950
+ 2.3428061416 0.42976049013
1951
+ 1.1135379412 0.38247126751
1952
+ Te D
1953
+ 0.49200061510 1.0000000000
1954
+ Te D
1955
+ 0.16000000000 1.0000000000
1956
+ #BASIS SET: (11s,10p,8d) -> [6s,5p,3d]
1957
+ I S
1958
+ 5899.5791533 0.24188269271E-03
1959
+ 898.54238765 0.15474041742E-02
1960
+ 200.37237912 0.42836684457E-02
1961
+ 31.418053840 -0.39417936275E-01
1962
+ 15.645987838 0.96086691992
1963
+ I S
1964
+ 11.815741857 0.57815778954
1965
+ 6.4614458287 0.37374293124
1966
+ I S
1967
+ 2.3838067579 1.0000000000
1968
+ I S
1969
+ 1.1712089662 1.0000000000
1970
+ I S
1971
+ 0.32115875757 1.0000000000
1972
+ I S
1973
+ 0.12387919364 1.0000000000
1974
+ I P
1975
+ 185.43362455 0.83127824000E-03
1976
+ 20.091408146 0.63991653000E-01
1977
+ 9.7577022390 -0.27791138000
1978
+ I P
1979
+ 13.068307912 -0.49793790382E-01
1980
+ 3.5818714205 0.38212490511
1981
+ 2.0282441852 0.70447564804
1982
+ 1.0181492146 0.33781067803
1983
+ I P
1984
+ 0.46673773115 1.0000000000
1985
+ I P
1986
+ 0.19242597960 1.0000000000
1987
+ I P
1988
+ 0.74508878495E-01 1.0000000000
1989
+ I D
1990
+ 124.20341062 0.65671747209E-03
1991
+ 34.587311801 0.51648185674E-02
1992
+ 12.767328064 -0.19881371307E-01
1993
+ 4.7745100133 0.21386794109
1994
+ 2.4582209028 0.43405444707
1995
+ 1.1923708147 0.37850637882
1996
+ I D
1997
+ 0.52883971906 1.0000000000
1998
+ I D
1999
+ 0.17008164307 1.0000000000
2000
+ #BASIS SET: (11s,10p,8d) -> [6s,5p,3d]
2001
+ Xe S
2002
+ 6420.2481656 0.25092173886E-03
2003
+ 983.54530664 0.16251948178E-02
2004
+ 219.43881364 0.46037106451E-02
2005
+ 23.012587807 -0.14698707182
2006
+ 18.048324490 0.57524870348
2007
+ Xe S
2008
+ 11.752550163 0.66038420156
2009
+ 6.2390917199 0.38470524721
2010
+ Xe S
2011
+ 2.6257211320 1.0000000000
2012
+ Xe S
2013
+ 1.2905042943 1.0000000000
2014
+ Xe S
2015
+ 0.36204185060 1.0000000000
2016
+ Xe S
2017
+ 0.14069888091 1.0000000000
2018
+ Xe P
2019
+ 193.81432545 0.95394802497E-03
2020
+ 21.725228086 0.57393353332E-01
2021
+ 9.8891605641 -0.27974266640
2022
+ Xe P
2023
+ 13.960683826 -0.50950157807E-01
2024
+ 4.0928947097 0.36669211800
2025
+ 2.2546815460 0.72619456861
2026
+ 1.1546596184 0.35555871740
2027
+ Xe P
2028
+ 0.52321923128 1.0000000000
2029
+ Xe P
2030
+ 0.21945569800 1.0000000000
2031
+ Xe P
2032
+ 0.86158996836E-01 1.0000000000
2033
+ Xe D
2034
+ 135.60300038 0.81873543290E-03
2035
+ 38.727062692 0.60897654151E-02
2036
+ 15.377328089 -0.92782985596E-02
2037
+ 5.2602537686 0.22890785589
2038
+ 2.6590627424 0.44434407051
2039
+ 1.2938205124 0.36029482992
2040
+ Xe D
2041
+ 0.58050830139 1.0000000000
2042
+ Xe D
2043
+ 0.18000000000 1.0000000000
2044
+ #BASIS SET: (7s,6p,3d) -> [5s,3p,3d]
2045
+ Cs S
2046
+ 5.8778113443 .12859994983
2047
+ 4.3631538286 -.34632569725
2048
+ 1.8048475155 .69930637051
2049
+ Cs S
2050
+ .37485237136 1.0000000000
2051
+ Cs S
2052
+ .16384858778 1.0000000000
2053
+ Cs S
2054
+ .27230462048E-01 1.0000000000
2055
+ Cs S
2056
+ .11991533212E-01 1.0000000000
2057
+ Cs P
2058
+ 4.2751856154 .45723074174E-01
2059
+ 1.9656663360 -.25019961976
2060
+ .47689195212 .55660850066
2061
+ .21529749588 .58218553406
2062
+ Cs P
2063
+ .91450850296E-01 1.0000000000
2064
+ Cs P
2065
+ .17592078473E-01 1.0000000000
2066
+ Cs D
2067
+ 0.27941471548 0.15040680034
2068
+ Cs D
2069
+ 0.62419809739E-01 0.36150912942
2070
+ Cs D
2071
+ 0.15987870156E-01 1.0000000000
2072
+ #BASIS SET: (7s,7p,5d) -> [6s,4p,3d]
2073
+ Ba S
2074
+ 6.0000000000 -0.56587174838
2075
+ 4.9822082226 0.97514768535
2076
+ Ba S
2077
+ 2.1451943914 1.0000000000
2078
+ Ba S
2079
+ 0.41486174100 1.0000000000
2080
+ Ba S
2081
+ 0.19214757016 1.0000000000
2082
+ Ba S
2083
+ 0.48465890337E-01 1.0000000000
2084
+ Ba S
2085
+ 0.20138298948E-01 1.0000000000
2086
+ Ba P
2087
+ 5.5000000000 -0.44586312998
2088
+ 4.9017938336 0.67755479813
2089
+ 2.6142685062 -0.46010554954
2090
+ 0.47903394983 0.68749608021
2091
+ Ba P
2092
+ 0.19415138747 1.0000000000
2093
+ Ba P
2094
+ 0.34917622027E-01 1.0000000000
2095
+ Ba P
2096
+ 0.16320065666E-01 1.0000000000
2097
+ Ba D
2098
+ 0.96631500000 -0.90893800000
2099
+ 0.89382800000 0.94724000000
2100
+ 0.27319500000 0.32205700000
2101
+ Ba D
2102
+ 0.10389100000 1.0000000000
2103
+ Ba D
2104
+ 0.35578000000E-01 1.0000000000
2105
+ #BASIS SET: (7s,7p,5d) -> [6s,4p,3d]
2106
+ La S
2107
+ 5.0873990000 -0.44174952534
2108
+ 4.2709780000 0.85812466843
2109
+ La S
2110
+ 2.1823656045 1.0000000000
2111
+ La S
2112
+ 0.48966533785 1.0000000000
2113
+ La S
2114
+ 0.23301675348 1.0000000000
2115
+ La S
2116
+ 0.55719523051E-01 1.0000000000
2117
+ La S
2118
+ 0.22854708808E-01 1.0000000000
2119
+ La P
2120
+ 6.0000000000 -0.11397960924E-01
2121
+ 3.6808191615 0.14675038550
2122
+ 2.3265462081 -0.35581819167
2123
+ 0.64342629633 0.45834955229
2124
+ La P
2125
+ 0.33584281962 1.0000000000
2126
+ La P
2127
+ 0.16519051916 1.0000000000
2128
+ La P
2129
+ 0.354E-01 1.0000000000
2130
+ La D
2131
+ 1.2675288018 -0.17569274035
2132
+ 0.89395340284 0.25139922933
2133
+ 0.33095767339 0.44603267053
2134
+ La D
2135
+ 0.13461377501 1.0000000000
2136
+ La D
2137
+ 0.51441629839E-01 1.0000000000
2138
+ #BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f]
2139
+ Ce S
2140
+ 66920.681013 0.53354568996E-05
2141
+ 7142.4189995 0.62906813794E-04
2142
+ 1149.2279001 0.40871341262E-03
2143
+ 626.04740004 0.80490572888E-04
2144
+ 137.28129971 0.35588954015E-02
2145
+ Ce S
2146
+ 36.635533038 1.0000000000
2147
+ Ce S
2148
+ 25.975592159 1.0000000000
2149
+ Ce S
2150
+ 11.889999574 1.0000000000
2151
+ Ce S
2152
+ 3.0252141613 1.0000000000
2153
+ Ce S
2154
+ 1.5668772369 1.0000000000
2155
+ Ce S
2156
+ 0.59326815387 1.0000000000
2157
+ Ce S
2158
+ 0.26343106489 1.0000000000
2159
+ Ce S
2160
+ 0.49133748072E-01 1.0000000000
2161
+ Ce S
2162
+ 0.20685546487E-01 1.0000000000
2163
+ Ce P
2164
+ 6.4426597317 -0.10809251998
2165
+ 3.7874569108 -0.23799974996
2166
+ 1.8328214809 -0.19753993006
2167
+ Ce P
2168
+ 327.07561956 -0.33489743734E-03
2169
+ 109.94564007 -0.26261015536E-03
2170
+ 21.575915783 -0.70670945942E-01
2171
+ 13.204880001 0.24802797004
2172
+ 2.9004539974 -0.25830993994
2173
+ Ce P
2174
+ 1.0537771288 1.0000000000
2175
+ Ce P
2176
+ 0.52732910422 1.0000000000
2177
+ Ce P
2178
+ 0.21315321772 1.0000000000
2179
+ Ce P
2180
+ 0.34898392874E-01 1.0000000000
2181
+ Ce D
2182
+ 351.43296951 0.15414562406E-03
2183
+ 111.98285958 0.72060746618E-03
2184
+ 35.871595375 0.60155762879E-02
2185
+ 13.727132278 -0.62660281656E-01
2186
+ 7.4300189900 0.18024001053
2187
+ 3.3622108638 0.43307483998
2188
+ Ce D
2189
+ 1.4312365877 1.0000000000
2190
+ Ce D
2191
+ 0.43709174268 1.0000000000
2192
+ Ce D
2193
+ 0.12735487202 1.0000000000
2194
+ Ce F
2195
+ 79.378991738 0.45766774117E-02
2196
+ 28.911396995 0.33441257011E-01
2197
+ 13.740248106 0.84318250193E-01
2198
+ 6.2266295633 0.21059890002
2199
+ 2.5207644234 0.32118186996
2200
+ Ce F
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2338
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2384
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2404
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2536
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2601
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2602
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2603
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3189
+ Re S
3190
+ 0.50783195067 1.0000000000
3191
+ Re S
3192
+ 0.12110370400 1.0000000000
3193
+ Re S
3194
+ 0.43982739576E-01 1.0000000000
3195
+ Re P
3196
+ 18.000000000 -0.26125487417E-01
3197
+ 12.318606250 0.98014768659E-01
3198
+ 5.3719234505 -0.30094548401
3199
+ Re P
3200
+ 1.3583884199 1.0000000000
3201
+ Re P
3202
+ 0.64649515864 1.0000000000
3203
+ Re P
3204
+ 0.28522146104 1.0000000000
3205
+ Re P
3206
+ 0.70000000000E-01 1.0000000000
3207
+ Re D
3208
+ 8.2382690889 0.23870789207E-01
3209
+ 5.5663143610 -0.75864095756E-01
3210
+ 1.3871105497 0.27418289344
3211
+ 0.62324027854 0.44465089921
3212
+ Re D
3213
+ 0.26584392576 1.0000000000
3214
+ Re D
3215
+ 0.10334100901 1.0000000000
3216
+ #BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
3217
+ Os S
3218
+ 30.000000000 0.33141866297
3219
+ 27.000000000 -0.48200100744
3220
+ 13.524730005 0.46488084495
3221
+ Os S
3222
+ 4.9499564865 1.0000000000
3223
+ Os S
3224
+ 1.1513700273 1.0000000000
3225
+ Os S
3226
+ 0.53139802369 1.0000000000
3227
+ Os S
3228
+ 0.13011178043 1.0000000000
3229
+ Os S
3230
+ 0.46817470581E-01 1.0000000000
3231
+ Os P
3232
+ 18.505166000 0.26098871187E-01
3233
+ 12.784506964 -0.10138659502
3234
+ 5.5458290420 0.33424024154
3235
+ Os P
3236
+ 1.4290955836 1.0000000000
3237
+ Os P
3238
+ 0.67620099294 1.0000000000
3239
+ Os P
3240
+ 0.29078367898 1.0000000000
3241
+ Os P
3242
+ 0.52000000000E-01 1.0000000000
3243
+ Os D
3244
+ 8.2945059487 0.76753750464E-01
3245
+ 6.3060397430 -0.17425532033
3246
+ 1.4890109110 0.55170115614
3247
+ 0.67315390607 0.88656469017
3248
+ Os D
3249
+ 0.28539893892 1.0000000000
3250
+ Os D
3251
+ 0.11021318859 1.0000000000
3252
+ #BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
3253
+ Ir S
3254
+ 30.000000000 0.31200447363
3255
+ 27.000000000 -0.46456771410
3256
+ 13.961973911 0.46858576256
3257
+ Ir S
3258
+ 5.1540551357 1.0000000000
3259
+ Ir S
3260
+ 1.2159100117 1.0000000000
3261
+ Ir S
3262
+ 0.56020154365 1.0000000000
3263
+ Ir S
3264
+ 0.13865602591 1.0000000000
3265
+ Ir S
3266
+ 0.49486178090E-01 1.0000000000
3267
+ Ir P
3268
+ 30.895152000 -0.61444524648E-02
3269
+ 11.397688000 0.16084036063
3270
+ 5.8657638761 -0.61059993342
3271
+ Ir P
3272
+ 1.5022395985 1.0000000000
3273
+ Ir P
3274
+ 0.71375872878 1.0000000000
3275
+ Ir P
3276
+ 0.30778942275 1.0000000000
3277
+ Ir P
3278
+ 0.56000000000E-01 1.0000000000
3279
+ Ir D
3280
+ 10.091474036 0.15157882873E-01
3281
+ 6.2257771610 -0.64560142244E-01
3282
+ 1.5808379663 0.29126033930
3283
+ 0.71827834905 0.44274933861
3284
+ Ir D
3285
+ 0.30863178248 1.0000000000
3286
+ Ir D
3287
+ 0.11970185848 1.0000000000
3288
+ #BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
3289
+ Pt S
3290
+ 30.000000000 0.27425994299
3291
+ 27.000000000 -0.42037214898
3292
+ 14.408318564 0.44313561549
3293
+ Pt S
3294
+ 5.3630116599 1.0000000000
3295
+ Pt S
3296
+ 1.2905323095 1.0000000000
3297
+ Pt S
3298
+ 0.58662989948 1.0000000000
3299
+ Pt S
3300
+ 0.13790102055 1.0000000000
3301
+ Pt S
3302
+ 0.49321911358E-01 1.0000000000
3303
+ Pt P
3304
+ 24.973417000 -0.34341197521E-02
3305
+ 12.162265685 0.49482463995E-01
3306
+ 6.1161212339 -0.18543134640
3307
+ Pt P
3308
+ 1.5737435708 1.0000000000
3309
+ Pt P
3310
+ 0.74365838375 1.0000000000
3311
+ Pt P
3312
+ 0.31942317854 1.0000000000
3313
+ Pt P
3314
+ 0.57000000000E-01 1.0000000000
3315
+ Pt D
3316
+ 10.178295702 0.17335728527E-01
3317
+ 6.6286436520 -0.63950014994E-01
3318
+ 1.6570410639 0.30095098211
3319
+ 0.73943569960 0.44582511233
3320
+ Pt D
3321
+ 0.30537179836 1.0000000000
3322
+ Pt D
3323
+ 0.11345495014 1.0000000000
3324
+ #BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
3325
+ Au S
3326
+ 30.000000000 0.20199617249
3327
+ 27.000000000 -0.32928957373
3328
+ 14.746824331 0.40585528600
3329
+ Au S
3330
+ 5.6091587912 1.0000000000
3331
+ Au S
3332
+ 1.3643634132 1.0000000000
3333
+ Au S
3334
+ 0.61656895887 1.0000000000
3335
+ Au S
3336
+ 0.13995954313 1.0000000000
3337
+ Au S
3338
+ 0.49334580278E-01 1.0000000000
3339
+ Au P
3340
+ 24.708233346 -0.61870876857E-02
3341
+ 12.351765722 0.86828980159E-01
3342
+ 6.4227368205 -0.30464846393
3343
+ Au P
3344
+ 1.6582165111 1.0000000000
3345
+ Au P
3346
+ 0.78113181540 1.0000000000
3347
+ Au P
3348
+ 0.33105069878 1.0000000000
3349
+ Au P
3350
+ 0.45000000000E-01 1.0000000000
3351
+ Au D
3352
+ 10.620604032 0.20561850202E-01
3353
+ 7.0985987156 -0.69876065811E-01
3354
+ 1.7746496789 0.30533062224
3355
+ 0.79960541055 0.44810704955
3356
+ Au D
3357
+ 0.33293576596 1.0000000000
3358
+ Au D
3359
+ 0.12447224161 1.0000000000
3360
+ #BASIS SET: (8s,8p,6d) -> [6s,5p,3d]
3361
+ Hg S
3362
+ 48.013786990 0.58008164912E-02
3363
+ 21.239875095 -0.17328165235
3364
+ 15.876100879 0.36416685034
3365
+ Hg S
3366
+ 5.5180531820 1.0000000000
3367
+ Hg S
3368
+ 1.5099145479 1.0000000000
3369
+ Hg S
3370
+ 0.70683482159 1.0000000000
3371
+ Hg S
3372
+ 0.16266265576 1.0000000000
3373
+ Hg S
3374
+ 0.56960589112E-01 1.0000000000
3375
+ Hg P
3376
+ 17.500000000 -0.86457187331E-01
3377
+ 15.252594855 0.15327318234
3378
+ 6.4404715169 -0.30274955249
3379
+ 1.8180159920 0.54361285026
3380
+ Hg P
3381
+ 0.90067981801 1.0000000000
3382
+ Hg P
3383
+ 0.41304540122 1.0000000000
3384
+ Hg P
3385
+ 0.11845702655 1.0000000000
3386
+ Hg P
3387
+ 0.36087619349E-01 1.0000000000
3388
+ Hg D
3389
+ 10.028197701 0.39922353165E-01
3390
+ 7.5920661493 -0.94774230522E-01
3391
+ 1.9144256118 0.31164157463
3392
+ 0.88641552102 0.45567078406
3393
+ Hg D
3394
+ 0.38154235320 1.0000000000
3395
+ Hg D
3396
+ 0.14880740086 1.0000000000
3397
+ #BASIS SET: (10s,9p,8d) -> [6s,5p,3d]
3398
+ Tl S
3399
+ 729.65038145 0.13672829828E-03
3400
+ 46.665548707 0.60443439951E-02
3401
+ 20.970448726 -0.20022066697
3402
+ 14.149588677 0.40801678488
3403
+ Tl S
3404
+ 20.730134285 -0.71861135918E-01
3405
+ 6.1527631309 0.98057508445
3406
+ Tl S
3407
+ 1.5757324480 1.0000000000
3408
+ Tl S
3409
+ 0.74980169458 1.0000000000
3410
+ Tl S
3411
+ 0.19536816194 1.0000000000
3412
+ Tl S
3413
+ 0.70878767298E-01 1.0000000000
3414
+ Tl P
3415
+ 15.383852616 0.61717949180
3416
+ 14.814929544 -0.72859235151
3417
+ 6.7261253658 0.40438195364
3418
+ Tl P
3419
+ 1.9626182149 0.43157661160
3420
+ 1.0331857851 0.39230403853
3421
+ 0.53837445996 0.14007406820
3422
+ Tl P
3423
+ 0.24446611676 1.0000000000
3424
+ Tl P
3425
+ 0.90785377260E-01 1.0000000000
3426
+ Tl P
3427
+ 0.33401321498E-01 1.0000000000
3428
+ Tl D
3429
+ 57.606819928 0.16054811114E-03
3430
+ 9.7368866667 0.24456562496E-01
3431
+ 6.9256201679 -0.69914775031E-01
3432
+ 2.1396230731 0.19496269490
3433
+ 1.0836187110 0.29731629705
3434
+ 0.52356298209 0.23728708102
3435
+ Tl D
3436
+ 0.23842309375 1.0000000000
3437
+ Tl D
3438
+ 0.95000000000E-01 1.0000000000
3439
+ #BASIS SET: (10s,9p,8d) -> [6s,5p,3d]
3440
+ Pb S
3441
+ 591.61124370 0.22126521076E-03
3442
+ 46.757232559 0.56961959130E-02
3443
+ 20.746462696 -0.21374063831
3444
+ 14.610796419 0.40502620616
3445
+ Pb S
3446
+ 20.222637612 -0.83541883299E-01
3447
+ 6.4767324865 0.97910892388
3448
+ Pb S
3449
+ 1.6600600927 1.0000000000
3450
+ Pb S
3451
+ 0.80431655001 1.0000000000
3452
+ Pb S
3453
+ 0.22627039020 1.0000000000
3454
+ Pb S
3455
+ 0.84014530665E-01 1.0000000000
3456
+ Pb P
3457
+ 15.189102118 0.61952303583
3458
+ 14.693144415 -0.72498497086
3459
+ 6.8705890048 0.37680007984
3460
+ Pb P
3461
+ 2.2021426123 0.40196284806
3462
+ 1.2209125119 0.46058131862
3463
+ 0.63367559815 0.19367655397
3464
+ Pb P
3465
+ 0.28202837058 1.0000000000
3466
+ Pb P
3467
+ 0.11333375666 1.0000000000
3468
+ Pb P
3469
+ 0.43948707430E-01 1.0000000000
3470
+ Pb D
3471
+ 61.315369628 0.33870800787E-03
3472
+ 12.372195840 0.13788683942E-01
3473
+ 6.9254944983 -0.75979608103E-01
3474
+ 2.3319539939 0.28113784298
3475
+ 1.2108730003 0.44474512269
3476
+ 0.60090478506 0.35326874351
3477
+ Pb D
3478
+ 0.28135869813 1.0000000000
3479
+ Pb D
3480
+ 0.11500000000 1.0000000000
3481
+ #BASIS SET: (10s,9p,8d) -> [6s,5p,3d]
3482
+ Bi S
3483
+ 716.41435310 0.31254307133E-03
3484
+ 83.806059047 0.17624768946E-02
3485
+ 21.116962853 -0.21910983437
3486
+ 15.491448187 0.40411224931
3487
+ Bi S
3488
+ 23.239855029 -0.68255758685E-01
3489
+ 6.6474255000 0.97888046471
3490
+ Bi S
3491
+ 1.7617744005 1.0000000000
3492
+ Bi S
3493
+ 0.87252866000 1.0000000000
3494
+ Bi S
3495
+ 0.25618895997 1.0000000000
3496
+ Bi S
3497
+ 0.97073913006E-01 1.0000000000
3498
+ Bi P
3499
+ 15.249644669 0.74560356000
3500
+ 14.846176053 -0.85578637338
3501
+ 7.0636826784 0.40149159592
3502
+ Bi P
3503
+ 2.5881255616 0.35542729633
3504
+ 1.5020208499 0.63976991890
3505
+ 0.76732724388 0.32332773839
3506
+ Bi P
3507
+ 0.32797648982 1.0000000000
3508
+ Bi P
3509
+ 0.13820335991 1.0000000000
3510
+ Bi P
3511
+ 0.55137330969E-01 1.0000000000
3512
+ Bi D
3513
+ 66.404481948 0.38102878348E-03
3514
+ 13.858426961 0.10746152442E-01
3515
+ 7.0654519000 -0.71947646845E-01
3516
+ 2.5252144035 0.26195974989
3517
+ 1.3419585000 0.42594750000
3518
+ 0.68340941000 0.33680325627
3519
+ Bi D
3520
+ 0.32934755420 1.0000000000
3521
+ Bi D
3522
+ 0.14000000000 1.0000000000
3523
+ #BASIS SET: (11s,10p,8d) -> [6s,5p,3d]
3524
+ Po S
3525
+ 6744.8211765 0.76891556363E-04
3526
+ 744.41892532 0.71284827354E-03
3527
+ 131.04029309 0.22057583958E-02
3528
+ 19.662021030 -0.64364713744
3529
+ 16.623025609 0.91997150546
3530
+ Po S
3531
+ 23.094002965 -0.70404410177E-01
3532
+ 6.9707398381 0.97886540086
3533
+ Po S
3534
+ 1.8497377593 1.0000000000
3535
+ Po S
3536
+ 0.93082999263 1.0000000000
3537
+ Po S
3538
+ 0.28673026462 1.0000000000
3539
+ Po S
3540
+ 0.10979212169 1.0000000000
3541
+ Po P
3542
+ 253.99024497 0.83876362116E-04
3543
+ 9.8712718748 0.24572710458
3544
+ 7.4489893496 -0.44297763661
3545
+ Po P
3546
+ 8.9027395407 -0.13798250445
3547
+ 5.7414667465 0.26304005326
3548
+ 1.9896329823 0.66225846161
3549
+ 0.94703210822 0.39547051892
3550
+ Po P
3551
+ 0.37071136280 1.0000000000
3552
+ Po P
3553
+ 0.15554706086 1.0000000000
3554
+ Po P
3555
+ 0.61173720818E-01 1.0000000000
3556
+ Po D
3557
+ 67.943077046 0.48919125336E-03
3558
+ 14.914219894 0.10157120776E-01
3559
+ 7.2973948305 -0.69943263066E-01
3560
+ 2.6826784400 0.26244730680
3561
+ 1.4374143009 0.42702361494
3562
+ 0.73903797417 0.32502435477
3563
+ Po D
3564
+ 0.35838153281 1.0000000000
3565
+ Po D
3566
+ 0.15000000000 1.0000000000
3567
+ #BASIS SET: (11s,10p,8d) -> [6s,5p,3d]
3568
+ At S
3569
+ 3635.9809356 0.12571463494E-03
3570
+ 537.64129823 0.75950883820E-03
3571
+ 91.600030756 0.25790982348E-02
3572
+ 20.200005804 -0.54772187699
3573
+ 16.893873824 0.78417507786
3574
+ At S
3575
+ 18.177216938 -0.13023627002
3576
+ 7.2317852082 0.96473566747
3577
+ At S
3578
+ 1.9496199739 1.0000000000
3579
+ At S
3580
+ 0.99226695236 1.0000000000
3581
+ At S
3582
+ 0.31957178881 1.0000000000
3583
+ At S
3584
+ 0.12342539809 1.0000000000
3585
+ At P
3586
+ 216.81518928 0.16975297090E-03
3587
+ 10.592298115 0.22683755793
3588
+ 7.4596585430 -0.47336848377
3589
+ At P
3590
+ 8.9484156471 -0.15012953475
3591
+ 5.9694592464 0.27048141788
3592
+ 2.1099088209 0.63671217722
3593
+ 1.0236370373 0.38057472615
3594
+ At P
3595
+ 0.42186356565 1.0000000000
3596
+ At P
3597
+ 0.17757132268 1.0000000000
3598
+ At P
3599
+ 0.69670886939E-01 1.0000000000
3600
+ At D
3601
+ 70.619633393 0.59974022914E-03
3602
+ 16.212096478 0.93445952839E-02
3603
+ 7.3607401479 -0.70748413897E-01
3604
+ 2.9309052592 0.24037366077
3605
+ 1.6085414823 0.41841372624
3606
+ 0.84194162715 0.32832651044
3607
+ At D
3608
+ 0.41335677957 1.0000000000
3609
+ At D
3610
+ 0.17400000000 1.0000000000
3611
+ #BASIS SET: (11s,10p,8d) -> [6s,5p,3d]
3612
+ Rn S
3613
+ 5187.7442468 0.16097034848E-03
3614
+ 768.14491207 0.10508214789E-02
3615
+ 159.35182065 0.27375438093E-02
3616
+ 21.863432724 -0.55045904905
3617
+ 18.388689978 0.78321373922
3618
+ Rn S
3619
+ 24.816226448 -0.82636797204E-01
3620
+ 7.2923301677 1.0926256000
3621
+ Rn S
3622
+ 2.0850437166 1.0000000000
3623
+ Rn S
3624
+ 1.0915245945 1.0000000000
3625
+ Rn S
3626
+ 0.34915708428 1.0000000000
3627
+ Rn S
3628
+ 0.13648422952 1.0000000000
3629
+ Rn P
3630
+ 194.68918723 0.26265814046E-03
3631
+ 11.210013525 0.19952302621
3632
+ 7.5298316489 -0.45994479561
3633
+ Rn P
3634
+ 9.0845000304 -0.23093917426
3635
+ 6.2631489717 0.39747614192
3636
+ 2.2545193734 0.83026693838
3637
+ 1.1180666918 0.51467013112
3638
+ Rn P
3639
+ 0.47444492594 1.0000000000
3640
+ Rn P
3641
+ 0.20172354616 1.0000000000
3642
+ Rn P
3643
+ 0.79503144392E-01 1.0000000000
3644
+ Rn D
3645
+ 75.302723665 0.73590238429E-03
3646
+ 17.965913830 0.89490827389E-02
3647
+ 7.3741298033 -0.76641663693E-01
3648
+ 3.2296258578 0.22975404602
3649
+ 1.7937840508 0.43991495311
3650
+ 0.94633319732 0.35259395198
3651
+ Rn D
3652
+ 0.46860482223 1.0000000000
3653
+ Rn D
3654
+ 0.20000000000 1.0000000000
3655
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
3656
+ Th S
3657
+ 12059.385000 0.19500000000E-03
3658
+ 1804.8683000 0.15770000000E-02
3659
+ 343.63866000 0.59560000000E-02
3660
+ Th S
3661
+ 93.697058000 1.0000000000
3662
+ Th S
3663
+ 54.644946000 0.40305000000E-01
3664
+ 31.908148000 -0.21503300000
3665
+ 18.614193000 0.70648400000
3666
+ Th S
3667
+ 9.3960940000 1.0000000000
3668
+ Th S
3669
+ 2.5745050000 1.0000000000
3670
+ Th S
3671
+ 1.3850100000 1.0000000000
3672
+ Th S
3673
+ 0.55162600000 1.0000000000
3674
+ Th S
3675
+ 0.25388900000 1.0000000000
3676
+ Th S
3677
+ 0.55697000000E-01 1.0000000000
3678
+ Th S
3679
+ 0.22896000000E-01 1.0000000000
3680
+ Th P
3681
+ 2892.2961000 0.39000000000E-04
3682
+ 641.42990000 0.36200000000E-03
3683
+ 220.26686000 0.13380000000E-02
3684
+ 80.409296000 0.52570000000E-02
3685
+ 23.959810000 0.30580000000E-02
3686
+ Th P
3687
+ 13.996280000 1.0000000000
3688
+ Th P
3689
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3690
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3691
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3692
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3693
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3694
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3695
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3696
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3697
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3698
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3699
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3700
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3701
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3702
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3703
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3704
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3705
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3706
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3707
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3708
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3709
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3710
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3711
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3712
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3713
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3714
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3715
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3716
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3717
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3718
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3719
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3720
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3721
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3722
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3723
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3724
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3725
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3726
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3727
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3728
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3729
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3730
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3731
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
3732
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3733
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3734
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3735
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3736
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3737
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3739
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3740
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3741
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3743
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3745
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3747
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3749
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3750
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3751
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3752
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3753
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3755
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3757
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3758
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3759
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3760
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3761
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3762
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3763
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3765
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3767
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3769
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3771
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3773
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3775
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3777
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3779
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3780
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3781
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3782
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3783
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3784
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3785
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3786
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3788
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3790
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3792
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3794
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3798
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3800
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3801
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3802
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3803
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3804
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3805
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3806
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3807
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3808
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3809
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3810
+ 1833.7573000 0.77100000000E-03
3811
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3812
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3813
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3814
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3815
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3816
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3817
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3818
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3819
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3820
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3821
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3822
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3823
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3824
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3825
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3826
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3827
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3828
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3829
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3830
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3831
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3832
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3833
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3834
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3835
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3836
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3837
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3838
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3839
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3840
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3841
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3842
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3843
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3844
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3845
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3847
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3849
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3850
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3851
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3852
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3853
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3854
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3855
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3856
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3857
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3858
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3859
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3860
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3861
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3862
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3863
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3864
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3865
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3866
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3867
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3868
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3869
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3870
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3872
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3873
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3876
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3877
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3878
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3879
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3880
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3881
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3882
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3883
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
3884
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3885
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3886
+ 1860.7357000 0.21970000000E-02
3887
+ 362.90147000 0.77920000000E-02
3888
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3889
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3890
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3891
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3892
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3893
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3894
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3895
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3896
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3897
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3898
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3899
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3900
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3901
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3902
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3903
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3904
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3905
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3906
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3907
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3908
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3909
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3910
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3911
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3912
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3913
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3914
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3915
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3916
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3917
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3918
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3919
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3920
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3921
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3922
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3923
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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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3932
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3933
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3934
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3935
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3936
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3937
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3938
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3939
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3940
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3941
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3942
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3943
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3944
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3945
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3946
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3947
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3948
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3949
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3950
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3951
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3952
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3953
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3954
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3955
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3956
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3957
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3958
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3959
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
3960
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3961
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3962
+ 1955.3222000 0.22600000000E-03
3963
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3964
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3965
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3966
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3967
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3968
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3969
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3970
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3971
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3972
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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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3979
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3980
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3981
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3982
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3983
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3984
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3985
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3986
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3987
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3988
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3989
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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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3996
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3997
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3998
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3999
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4000
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4001
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4002
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4003
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4004
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4005
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4006
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4007
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4008
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4009
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4010
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4011
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4012
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4013
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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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4022
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4023
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4024
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4025
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4026
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4027
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4028
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4029
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4030
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4031
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4032
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4033
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4034
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4035
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4036
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4037
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4038
+ 2046.0599000 0.35200000000E-03
4039
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4040
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4041
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4042
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4043
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4044
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4045
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4046
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4047
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4048
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4049
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4050
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4051
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4052
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4053
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4054
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4055
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4056
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4057
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4058
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4059
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4060
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4061
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4062
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4063
+ 225.13844000 0.67050000000E-02
4064
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4065
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4066
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4067
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4068
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4069
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4070
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4071
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4072
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4073
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4074
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4075
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4076
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4077
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4078
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4079
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4080
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4081
+ 0.31570000000E-01 1.0000000000
4082
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4083
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4084
+ 149.13646000 0.76200000000E-03
4085
+ 62.243132000 0.29510000000E-02
4086
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4087
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4088
+ 4.2667540000 0.41617800000
4089
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4090
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4091
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4092
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4093
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4094
+ 0.27949400000 1.0000000000
4095
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4096
+ 0.83131000000E-01 1.0000000000
4097
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4098
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4099
+ 43.686551000 0.35110000000E-02
4100
+ 17.653749000 0.18352000000E-01
4101
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4102
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4103
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4104
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4105
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4106
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4107
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4108
+ 0.21789800000 1.0000000000
4109
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4110
+ 0.43 1.000
4111
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4112
+ Cm S
4113
+ 15875.781000 0.16900000000E-03
4114
+ 2422.7108000 0.14110000000E-02
4115
+ 430.47778000 0.53990000000E-02
4116
+ Cm S
4117
+ 121.94355000 1.0000000000
4118
+ Cm S
4119
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4120
+ 40.181533000 -0.25363300000
4121
+ 23.462894000 0.85065000000
4122
+ Cm S
4123
+ 12.384239000 1.0000000000
4124
+ Cm S
4125
+ 3.3535350000 1.0000000000
4126
+ Cm S
4127
+ 1.7823970000 1.0000000000
4128
+ Cm S
4129
+ 0.72226500000 1.0000000000
4130
+ Cm S
4131
+ 0.32303800000 1.0000000000
4132
+ Cm S
4133
+ 0.64179000000E-01 1.0000000000
4134
+ Cm S
4135
+ 0.25751000000E-01 1.0000000000
4136
+ Cm P
4137
+ 2986.9197000 0.21400000000E-03
4138
+ 707.82858000 0.17630000000E-02
4139
+ 227.27953000 0.80390000000E-02
4140
+ 82.459052000 0.22429000000E-01
4141
+ 26.099198000 0.44518000000E-01
4142
+ Cm P
4143
+ 15.272575000 1.0000000000
4144
+ Cm P
4145
+ 8.9208950000 1.0000000000
4146
+ Cm P
4147
+ 3.8895310000 1.0000000000
4148
+ Cm P
4149
+ 1.9259890000 1.0000000000
4150
+ Cm P
4151
+ 0.73736600000 1.0000000000
4152
+ Cm P
4153
+ 0.31085200000 1.0000000000
4154
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4155
+ 0.10694300000 1.0000000000
4156
+ Cm P
4157
+ 0.31915000000E-01 1.0000000000
4158
+ Cm D
4159
+ 520.68168000 0.12100000000E-03
4160
+ 169.81345000 0.67000000000E-03
4161
+ 64.117669000 0.45440000000E-02
4162
+ 22.146977000 0.19298000000E-01
4163
+ 10.345439000 -0.67833000000E-01
4164
+ 4.3757690000 0.43628900000
4165
+ Cm D
4166
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4167
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4168
+ 0.94125500000 1.0000000000
4169
+ Cm D
4170
+ 0.28343400000 1.0000000000
4171
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4172
+ 0.82899000000E-01 1.0000000000
4173
+ Cm F
4174
+ 126.69159000 0.49100000000E-03
4175
+ 43.013967000 0.49200000000E-02
4176
+ 17.355605000 0.24924000000E-01
4177
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4178
+ 3.2418500000 0.34819800000
4179
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4180
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4181
+ Cm F
4182
+ 0.61796400000 1.0000000000
4183
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4184
+ 0.22295800000 1.0000000000
4185
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4186
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4187
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4188
+ Bk S
4189
+ 16551.235000 0.11900000000E-03
4190
+ 2509.6207000 0.94700000000E-03
4191
+ 465.94710000 0.35750000000E-02
4192
+ Bk S
4193
+ 125.44579000 1.0000000000
4194
+ Bk S
4195
+ 73.071554000 0.48426000000E-01
4196
+ 42.756824000 -0.25869500000
4197
+ 24.921702000 0.83258300000
4198
+ Bk S
4199
+ 12.873801000 1.0000000000
4200
+ Bk S
4201
+ 3.5134310000 1.0000000000
4202
+ Bk S
4203
+ 1.8452000000 1.0000000000
4204
+ Bk S
4205
+ 0.75877900000 1.0000000000
4206
+ Bk S
4207
+ 0.33739500000 1.0000000000
4208
+ Bk S
4209
+ 0.66449000000E-01 1.0000000000
4210
+ Bk S
4211
+ 0.26505000000E-01 1.0000000000
4212
+ Bk P
4213
+ 3521.8716000 0.21200000000E-03
4214
+ 810.45767000 0.18870000000E-02
4215
+ 248.29427000 0.95900000000E-02
4216
+ 86.107619000 0.27990000000E-01
4217
+ 26.901548000 0.52244000000E-01
4218
+ Bk P
4219
+ 15.426843000 1.0000000000
4220
+ Bk P
4221
+ 9.0334180000 1.0000000000
4222
+ Bk P
4223
+ 4.0075550000 1.0000000000
4224
+ Bk P
4225
+ 1.9842380000 1.0000000000
4226
+ Bk P
4227
+ 0.76295800000 1.0000000000
4228
+ Bk P
4229
+ 0.32011000000 1.0000000000
4230
+ Bk P
4231
+ 0.10817100000 1.0000000000
4232
+ Bk P
4233
+ 0.32260000000E-01 1.0000000000
4234
+ Bk D
4235
+ 531.13677000 0.16300000000E-03
4236
+ 163.90523000 0.13220000000E-02
4237
+ 63.740759000 0.59950000000E-02
4238
+ 24.931009000 0.22530000000E-01
4239
+ 10.460564000 -0.37824000000E-01
4240
+ 4.4624290000 0.42637100000
4241
+ Bk D
4242
+ 2.2222800000 1.0000000000
4243
+ Bk D
4244
+ 0.99425500000 1.0000000000
4245
+ Bk D
4246
+ 0.28737500000 1.0000000000
4247
+ Bk D
4248
+ 0.82667000000E-01 1.0000000000
4249
+ Bk F
4250
+ 141.21837000 0.48700000000E-03
4251
+ 48.160142000 0.49780000000E-02
4252
+ 19.453357000 0.26502000000E-01
4253
+ 7.8047790000 0.11254700000
4254
+ 3.6637200000 0.33933400000
4255
+ Bk F
4256
+ 1.6650340000 1.0000000000
4257
+ Bk F
4258
+ 0.69113000000 1.0000000000
4259
+ Bk F
4260
+ 0.24683400000 1.0000000000
4261
+ Bk G
4262
+ 0.48 1.0000000000
4263
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4264
+ Cf S
4265
+ 16647.372000 0.29000000000E-04
4266
+ 2623.8964000 0.19200000000E-03
4267
+ 496.04100000 0.95700000000E-03
4268
+ Cf S
4269
+ 134.88795000 1.0000000000
4270
+ Cf S
4271
+ 78.571563000 0.55859000000E-01
4272
+ 45.957774000 -0.28983000000
4273
+ 26.996999000 0.86082400000
4274
+ Cf S
4275
+ 13.703983000 1.0000000000
4276
+ Cf S
4277
+ 3.6349960000 1.0000000000
4278
+ Cf S
4279
+ 1.8714810000 1.0000000000
4280
+ Cf S
4281
+ 0.79435400000 1.0000000000
4282
+ Cf S
4283
+ 0.34936200000 1.0000000000
4284
+ Cf S
4285
+ 0.68197000000E-01 1.0000000000
4286
+ Cf S
4287
+ 0.27120000000E-01 1.0000000000
4288
+ Cf P
4289
+ 3773.8155000 0.42400000000E-03
4290
+ 886.04241000 0.36350000000E-02
4291
+ 282.28168000 0.17387000000E-01
4292
+ 104.57599000 0.49940000000E-01
4293
+ 41.706382000 0.64607000000E-01
4294
+ Cf P
4295
+ 18.007066000 1.0000000000
4296
+ Cf P
4297
+ 7.4848340000 1.0000000000
4298
+ Cf P
4299
+ 4.3771120000 1.0000000000
4300
+ Cf P
4301
+ 2.0338360000 1.0000000000
4302
+ Cf P
4303
+ 0.78708700000 1.0000000000
4304
+ Cf P
4305
+ 0.32577200000 1.0000000000
4306
+ Cf P
4307
+ 0.10944300000 1.0000000000
4308
+ Cf P
4309
+ 0.32605000000E-01 1.0000000000
4310
+ Cf D
4311
+ 565.28153000 0.17800000000E-03
4312
+ 171.50363000 0.15150000000E-02
4313
+ 65.763040000 0.69460000000E-02
4314
+ 25.872496000 0.24877000000E-01
4315
+ 11.668137000 -0.26533000000E-01
4316
+ 4.6708790000 0.42980400000
4317
+ Cf D
4318
+ 2.3152550000 1.0000000000
4319
+ Cf D
4320
+ 1.0328710000 1.0000000000
4321
+ Cf D
4322
+ 0.29131500000 1.0000000000
4323
+ Cf D
4324
+ 0.82435000000E-01 1.0000000000
4325
+ Cf F
4326
+ 134.74791000 0.84200000000E-03
4327
+ 46.662184000 0.80600000000E-02
4328
+ 19.304741000 0.39767000000E-01
4329
+ 8.2324870000 0.13748700000
4330
+ 3.8263470000 0.34647000000
4331
+ Cf F
4332
+ 1.7396960000 1.0000000000
4333
+ Cf F
4334
+ 0.72400300000 1.0000000000
4335
+ Cf F
4336
+ 0.25970900000 1.0000000000
4337
+ Cf G
4338
+ 0.50 1.0000000000
4339
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4340
+ Es S
4341
+ 17331.343000 0.70000000000E-05
4342
+ 2753.3231000 0.60000000000E-05
4343
+ 505.85950000 0.46700000000E-03
4344
+ Es S
4345
+ 149.87550000 1.0000000000
4346
+ Es S
4347
+ 87.301737000 0.70653000000E-01
4348
+ 50.904626000 -0.33332900000
4349
+ 29.749972000 0.88216100000
4350
+ Es S
4351
+ 14.350475000 1.0000000000
4352
+ Es S
4353
+ 3.8100590000 1.0000000000
4354
+ Es S
4355
+ 1.9062010000 1.0000000000
4356
+ Es S
4357
+ 0.84877700000 1.0000000000
4358
+ Es S
4359
+ 0.36744200000 1.0000000000
4360
+ Es S
4361
+ 0.70860000000E-01 1.0000000000
4362
+ Es S
4363
+ 0.28062000000E-01 1.0000000000
4364
+ Es P
4365
+ 3873.6117000 0.52000000000E-03
4366
+ 912.40622000 0.44280000000E-02
4367
+ 291.65876000 0.21062000000E-01
4368
+ 108.11733000 0.60375000000E-01
4369
+ 42.569988000 0.80643000000E-01
4370
+ Es P
4371
+ 16.458979000 1.0000000000
4372
+ Es P
4373
+ 7.6589710000 1.0000000000
4374
+ Es P
4375
+ 4.4683680000 1.0000000000
4376
+ Es P
4377
+ 2.0621960000 1.0000000000
4378
+ Es P
4379
+ 0.80451500000 1.0000000000
4380
+ Es P
4381
+ 0.33088400000 1.0000000000
4382
+ Es P
4383
+ 0.11071400000 1.0000000000
4384
+ Es P
4385
+ 0.32950000000E-01 1.0000000000
4386
+ Es D
4387
+ 594.62208000 0.20100000000E-03
4388
+ 179.56223000 0.16900000000E-02
4389
+ 68.029936000 0.81940000000E-02
4390
+ 26.584067000 0.27493000000E-01
4391
+ 12.297747000 -0.16741000000E-01
4392
+ 4.8055740000 0.43588800000
4393
+ Es D
4394
+ 2.3654940000 1.0000000000
4395
+ Es D
4396
+ 1.0554950000 1.0000000000
4397
+ Es D
4398
+ 0.29525600000 1.0000000000
4399
+ Es D
4400
+ 0.82203000000E-01 1.0000000000
4401
+ Es F
4402
+ 133.96532000 0.11590000000E-02
4403
+ 46.517111000 0.10871000000E-01
4404
+ 19.397588000 0.51539000000E-01
4405
+ 8.4730600000 0.15827300000
4406
+ 3.9173310000 0.35330400000
4407
+ Es F
4408
+ 1.7821200000 1.0000000000
4409
+ Es F
4410
+ 0.74447500000 1.0000000000
4411
+ Es F
4412
+ 0.26884600000 1.0000000000
4413
+ Es G
4414
+ 0.50 1.0000000000
4415
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4416
+ Fm S
4417
+ 18163.676000 0.59700000000E-03
4418
+ 2828.3105000 -0.20000000000E-04
4419
+ 507.71698000 0.48655000000E-01
4420
+ Fm S
4421
+ 156.07154000 1.0000000000
4422
+ Fm S
4423
+ 90.910900000 0.74189000000E-01
4424
+ 53.174271000 -0.34193700000
4425
+ 30.991237000 0.89339000000
4426
+ Fm S
4427
+ 14.912946000 1.0000000000
4428
+ Fm S
4429
+ 3.9595710000 1.0000000000
4430
+ Fm S
4431
+ 1.9909890000 1.0000000000
4432
+ Fm S
4433
+ 0.88581500000 1.0000000000
4434
+ Fm S
4435
+ 0.38127200000 1.0000000000
4436
+ Fm S
4437
+ 0.73630000000E-01 1.0000000000
4438
+ Fm S
4439
+ 0.29021000000E-01 1.0000000000
4440
+ Fm P
4441
+ 4083.6123000 0.56700000000E-03
4442
+ 965.88953000 0.47990000000E-02
4443
+ 309.65214000 0.22810000000E-01
4444
+ 114.78649000 0.66360000000E-01
4445
+ 44.861856000 0.91087000000E-01
4446
+ Fm P
4447
+ 15.681809000 1.0000000000
4448
+ Fm P
4449
+ 8.1398770000 1.0000000000
4450
+ Fm P
4451
+ 4.7422950000 1.0000000000
4452
+ Fm P
4453
+ 2.1558220000 1.0000000000
4454
+ Fm P
4455
+ 0.84935000000 1.0000000000
4456
+ Fm P
4457
+ 0.34332900000 1.0000000000
4458
+ Fm P
4459
+ 0.11192900000 1.0000000000
4460
+ Fm P
4461
+ 0.33295000000E-01 1.0000000000
4462
+ Fm D
4463
+ 617.55238000 0.22200000000E-03
4464
+ 186.94199000 0.20240000000E-02
4465
+ 70.549647000 0.92230000000E-02
4466
+ 28.260422000 0.30408000000E-01
4467
+ 12.826893000 -0.49810000000E-02
4468
+ 5.0009440000 0.42905100000
4469
+ Fm D
4470
+ 2.4607610000 1.0000000000
4471
+ Fm D
4472
+ 1.1022180000 1.0000000000
4473
+ Fm D
4474
+ 0.29919600000 1.0000000000
4475
+ Fm D
4476
+ 0.81971000000E-01 1.0000000000
4477
+ Fm F
4478
+ 137.35558000 0.12760000000E-02
4479
+ 47.849521000 0.11742000000E-01
4480
+ 20.065378000 0.54576000000E-01
4481
+ 8.8417860000 0.16385300000
4482
+ 4.1072480000 0.35450800000
4483
+ Fm F
4484
+ 1.8742520000 1.0000000000
4485
+ Fm F
4486
+ 0.78532100000 1.0000000000
4487
+ Fm F
4488
+ 0.28442500000 1.0000000000
4489
+ Fm G
4490
+ 0.5000000000 1.0000000000
4491
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4492
+ Md S
4493
+ 19611.012000 0.10000000000E-04
4494
+ 2828.3105000 0.40000000000E-04
4495
+ 515.08799000 0.57700000000E-03
4496
+ Md S
4497
+ 157.64404000 1.0000000000
4498
+ Md S
4499
+ 91.829192000 0.68208000000E-01
4500
+ 53.740915000 -0.32186000000
4501
+ 31.284600000 0.88171100000
4502
+ Md S
4503
+ 15.317265000 1.0000000000
4504
+ Md S
4505
+ 4.1363810000 1.0000000000
4506
+ Md S
4507
+ 2.0975140000 1.0000000000
4508
+ Md S
4509
+ 0.90357600000 1.0000000000
4510
+ Md S
4511
+ 0.39078600000 1.0000000000
4512
+ Md S
4513
+ 0.74890000000E-01 1.0000000000
4514
+ Md S
4515
+ 0.29369000000E-01 1.0000000000
4516
+ Md P
4517
+ 4147.5155000 0.55800000000E-03
4518
+ 979.35681000 0.47150000000E-02
4519
+ 313.85640000 0.22177000000E-01
4520
+ 116.64496000 0.62709000000E-01
4521
+ 45.998783000 0.81714000000E-01
4522
+ Md P
4523
+ 17.647189000 1.0000000000
4524
+ Md P
4525
+ 8.1398770000 1.0000000000
4526
+ Md P
4527
+ 4.7431990000 1.0000000000
4528
+ Md P
4529
+ 2.1836480000 1.0000000000
4530
+ Md P
4531
+ 0.84537800000 1.0000000000
4532
+ Md P
4533
+ 0.34514100000 1.0000000000
4534
+ Md P
4535
+ 0.11325700000 1.0000000000
4536
+ Md P
4537
+ 0.33645000000E-01 1.0000000000
4538
+ Md D
4539
+ 606.22896000 0.25900000000E-03
4540
+ 185.64865000 0.20710000000E-02
4541
+ 72.547379000 0.92700000000E-02
4542
+ 29.009223000 0.30078000000E-01
4543
+ 12.340913000 -0.62210000000E-02
4544
+ 5.0625740000 0.44310600000
4545
+ Md D
4546
+ 2.4909050000 1.0000000000
4547
+ Md D
4548
+ 1.1147030000 1.0000000000
4549
+ Md D
4550
+ 0.30370000000 1.0000000000
4551
+ Md D
4552
+ 0.81739000000E-01 1.0000000000
4553
+ Md F
4554
+ 140.70049000 0.12870000000E-02
4555
+ 48.891241000 0.11791000000E-01
4556
+ 20.407444000 0.54223000000E-01
4557
+ 8.8990700000 0.16665000000
4558
+ 4.1615970000 0.36109000000
4559
+ Md F
4560
+ 1.9022500000 1.0000000000
4561
+ Md F
4562
+ 0.79801700000 1.0000000000
4563
+ Md F
4564
+ 0.28943900000 1.0000000000
4565
+ Md G
4566
+ 0.5000000000 1.0000000000
4567
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4568
+ No S
4569
+ 20317.602000 0.14000000000E-04
4570
+ 2843.5753000 0.59000000000E-04
4571
+ 585.29359000 0.57000000000E-03
4572
+ No S
4573
+ 162.49869000 1.0000000000
4574
+ No S
4575
+ 94.657072000 0.66683000000E-01
4576
+ 55.313687000 -0.31812900000
4577
+ 32.280778000 0.87110400000
4578
+ No S
4579
+ 15.734987000 1.0000000000
4580
+ No S
4581
+ 4.3263960000 1.0000000000
4582
+ No S
4583
+ 2.2237610000 1.0000000000
4584
+ No S
4585
+ 0.93539600000 1.0000000000
4586
+ No S
4587
+ 0.40406100000 1.0000000000
4588
+ No S
4589
+ 0.76795000000E-01 1.0000000000
4590
+ No S
4591
+ 0.29987000000E-01 1.0000000000
4592
+ No P
4593
+ 4217.4053000 0.56200000000E-03
4594
+ 998.53159000 0.47160000000E-02
4595
+ 320.82738000 0.21917000000E-01
4596
+ 119.62549000 0.60825000000E-01
4597
+ 47.331243000 0.76992000000E-01
4598
+ No P
4599
+ 18.900499000 1.0000000000
4600
+ No P
4601
+ 8.3485920000 1.0000000000
4602
+ No P
4603
+ 4.8751160000 1.0000000000
4604
+ No P
4605
+ 2.2388600000 1.0000000000
4606
+ No P
4607
+ 0.85949400000 1.0000000000
4608
+ No P
4609
+ 0.34886000000 1.0000000000
4610
+ No P
4611
+ 0.11452900000 1.0000000000
4612
+ No P
4613
+ 0.33985000000E-01 1.0000000000
4614
+ No D
4615
+ 632.03102000 0.28700000000E-03
4616
+ 193.18802000 0.24020000000E-02
4617
+ 74.224048000 0.10889000000E-01
4618
+ 29.774912000 0.34014000000E-01
4619
+ 12.467120000 0.66140000000E-02
4620
+ 5.0628600000 0.45280100000
4621
+ No D
4622
+ 2.4813100000 1.0000000000
4623
+ No D
4624
+ 1.1123690000 1.0000000000
4625
+ No D
4626
+ 0.30707800000 1.0000000000
4627
+ No D
4628
+ 0.81507000000E-01 1.0000000000
4629
+ No F
4630
+ 143.51253000 0.15380000000E-02
4631
+ 49.997374000 0.13942000000E-01
4632
+ 20.986404000 0.62428000000E-01
4633
+ 9.2706100000 0.17574500000
4634
+ 4.2972670000 0.36020600000
4635
+ No F
4636
+ 1.9639700000 1.0000000000
4637
+ No F
4638
+ 0.82507300000 1.0000000000
4639
+ No F
4640
+ 0.29993900000 1.0000000000
4641
+ No G
4642
+ 0.50 1.0000000000
4643
+ #BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g]
4644
+ Lr S
4645
+ 21479.829000 0.36000000000E-04
4646
+ 2867.2390000 0.27000000000E-03
4647
+ 589.59394000 0.98700000000E-03
4648
+ Lr S
4649
+ 155.19266000 1.0000000000
4650
+ Lr S
4651
+ 90.386455000 0.54344000000E-01
4652
+ 53.168503000 -0.30871300000
4653
+ 31.275590000 0.96861900000
4654
+ Lr S
4655
+ 16.486863000 1.0000000000
4656
+ Lr S
4657
+ 4.4243630000 1.0000000000
4658
+ Lr S
4659
+ 2.2774990000 1.0000000000
4660
+ Lr S
4661
+ 0.97260800000 1.0000000000
4662
+ Lr S
4663
+ 0.43672900000 1.0000000000
4664
+ Lr S
4665
+ 0.95731000000E-01 1.0000000000
4666
+ Lr S
4667
+ 0.36840000000E-01 1.0000000000
4668
+ Lr P
4669
+ 4238.5059000 0.42200000000E-03
4670
+ 998.68705000 0.35400000000E-02
4671
+ 320.93249000 0.16109000000E-01
4672
+ 119.70576000 0.43230000000E-01
4673
+ 47.444493000 0.49831000000E-01
4674
+ Lr P
4675
+ 21.440210000 1.0000000000
4676
+ Lr P
4677
+ 9.7782530000 1.0000000000
4678
+ Lr P
4679
+ 5.1272100000 1.0000000000
4680
+ Lr P
4681
+ 2.4451400000 1.0000000000
4682
+ Lr P
4683
+ 0.91064500000 1.0000000000
4684
+ Lr P
4685
+ 0.37450100000 1.0000000000
4686
+ Lr P
4687
+ 0.11583500000 1.0000000000
4688
+ Lr P
4689
+ 0.34331000000E-01 1.0000000000
4690
+ Lr D
4691
+ 694.22936000 0.10000000000E-03
4692
+ 229.02770000 0.10600000000E-02
4693
+ 85.869385000 0.40970000000E-02
4694
+ 33.314879000 0.20312000000E-01
4695
+ 14.594135000 -0.44205000000E-01
4696
+ 5.1541650000 0.51905200000
4697
+ Lr D
4698
+ 2.4305840000 1.0000000000
4699
+ Lr D
4700
+ 1.0353480000 1.0000000000
4701
+ Lr D
4702
+ 0.30989800000 1.0000000000
4703
+ Lr D
4704
+ 0.80886000000E-01 1.0000000000
4705
+ Lr F
4706
+ 133.96176000 0.15560000000E-02
4707
+ 46.794313000 0.13155000000E-01
4708
+ 19.642010000 0.54599000000E-01
4709
+ 8.4847070000 0.17886400000
4710
+ 4.1328250000 0.36905900000
4711
+ Lr F
4712
+ 1.9476120000 1.0000000000
4713
+ Lr F
4714
+ 0.85123900000 1.0000000000
4715
+ Lr F
4716
+ 0.32678000000 1.0000000000
4717
+ Lr G
4718
+ 0.5000000000 1.0000000000
4719
+ END