pyscf 2.6.2__py3-none-macosx_11_0_arm64.whl → 2.7.0__py3-none-macosx_11_0_arm64.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- pyscf/__init__.py +2 -2
- pyscf/adc/__init__.py +3 -8
- pyscf/adc/dfadc.py +22 -6
- pyscf/adc/radc.py +106 -15
- pyscf/adc/radc_amplitudes.py +7 -1
- pyscf/adc/radc_ao2mo.py +4 -2
- pyscf/adc/radc_ea.py +524 -8
- pyscf/adc/radc_ip.py +492 -60
- pyscf/adc/radc_ip_cvs.py +4 -2
- pyscf/adc/uadc.py +116 -27
- pyscf/adc/uadc_amplitudes.py +215 -20
- pyscf/adc/uadc_ao2mo.py +30 -9
- pyscf/adc/uadc_ea.py +34 -44
- pyscf/adc/uadc_ip.py +9 -4
- pyscf/adc/uadc_ip_cvs.py +4 -1
- pyscf/agf2/__init__.py +2 -2
- pyscf/agf2/aux_space.py +1 -1
- pyscf/agf2/chkfile.py +1 -1
- pyscf/ao2mo/outcore.py +6 -4
- pyscf/cc/__init__.py +21 -3
- pyscf/cc/bccd.py +0 -46
- pyscf/cc/ccsd.py +16 -8
- pyscf/cc/uccsd.py +1 -1
- pyscf/data/elements.py +1 -1
- pyscf/df/__init__.py +2 -1
- pyscf/df/addons.py +79 -51
- pyscf/df/autoaux.py +191 -0
- pyscf/df/df.py +5 -1
- pyscf/df/grad/casscf.py +0 -41
- pyscf/df/hessian/rhf.py +2 -10
- pyscf/df/hessian/rks.py +1 -7
- pyscf/df/hessian/uhf.py +3 -13
- pyscf/df/hessian/uks.py +1 -8
- pyscf/df/incore.py +17 -5
- pyscf/dft/dks.py +1 -1
- pyscf/dft/libxc.py +65 -639
- pyscf/dft/numint.py +7 -3
- pyscf/dft/radi.py +39 -5
- pyscf/dft/rks.py +1 -1
- pyscf/dft/xc_deriv.py +1 -1
- pyscf/dft/xcfun.py +53 -2
- pyscf/eph/eph_fd.py +1 -1
- pyscf/eph/rhf.py +6 -36
- pyscf/eph/rks.py +0 -4
- pyscf/eph/uhf.py +1 -7
- pyscf/eph/uks.py +1 -7
- pyscf/fci/addons.py +117 -2
- pyscf/fci/cistring.py +1 -1
- pyscf/fci/direct_nosym.py +3 -3
- pyscf/fci/direct_spin0_symm.py +22 -43
- pyscf/fci/direct_spin1.py +65 -9
- pyscf/fci/direct_spin1_symm.py +49 -14
- pyscf/fci/direct_uhf.py +4 -4
- pyscf/fci/selected_ci_symm.py +1 -1
- pyscf/grad/lagrange.py +11 -3
- pyscf/grad/mp2.py +1 -1
- pyscf/grad/sacasscf.py +1 -1
- pyscf/grad/tdrks.py +1 -1
- pyscf/gto/basis/__init__.py +7 -0
- pyscf/gto/basis/bse.py +68 -15
- pyscf/gto/basis/parse_cp2k_pp.py +1 -1
- pyscf/gto/basis/parse_nwchem.py +1 -1
- pyscf/gto/basis/parse_nwchem_ecp.py +2 -1
- pyscf/gto/basis/sap_grasp_large.dat +2438 -0
- pyscf/gto/basis/sap_grasp_small.dat +1434 -0
- pyscf/gto/mole.py +99 -44
- pyscf/gw/gw_ac.py +2 -2
- pyscf/gw/gw_cd.py +2 -2
- pyscf/gw/rpa.py +2 -2
- pyscf/gw/ugw_ac.py +2 -2
- pyscf/gw/urpa.py +1 -1
- pyscf/hessian/rhf.py +30 -128
- pyscf/hessian/rks.py +1 -6
- pyscf/hessian/uhf.py +28 -138
- pyscf/hessian/uks.py +1 -8
- pyscf/lib/ao2mo/nr_ao2mo.c +1 -1
- pyscf/lib/ao2mo/nrr_ao2mo.c +1 -1
- pyscf/lib/ao2mo/r_ao2mo.c +1 -1
- pyscf/lib/cc/ccsd_pack.c +1 -1
- pyscf/lib/cc/ccsd_t.c +6 -6
- pyscf/lib/cc/uccsd_t.c +4 -4
- pyscf/lib/deps/include/XCFun/XCFunExport.h +1 -0
- pyscf/lib/dft/grid_common.c +1 -1
- pyscf/lib/dft/libxc_itrf.c +4 -1
- pyscf/lib/dft/xcfun_itrf.c +1 -1
- pyscf/lib/diis.py +1 -1
- pyscf/lib/exceptions.py +3 -0
- pyscf/lib/gto/fill_grids_int2c.c +11 -9
- pyscf/lib/gto/fill_int2e.c +7 -5
- pyscf/lib/gto/fill_r_4c.c +1 -1
- pyscf/lib/gto/ft_ao.c +1 -1
- pyscf/lib/gto/ft_ao.h +1 -1
- pyscf/lib/gto/gto.h +2 -2
- pyscf/lib/gto/nr_ecp.c +3 -2
- pyscf/lib/libagf2.dylib +0 -0
- pyscf/lib/libao2mo.dylib +0 -0
- pyscf/lib/libcc.dylib +0 -0
- pyscf/lib/libcgto.dylib +0 -0
- pyscf/lib/libcvhf.dylib +0 -0
- pyscf/lib/libdft.dylib +0 -0
- pyscf/lib/libfci.dylib +0 -0
- pyscf/lib/libmcscf.dylib +0 -0
- pyscf/lib/libnp_helper.dylib +0 -0
- pyscf/lib/libpbc.dylib +0 -0
- pyscf/lib/libri.dylib +0 -0
- pyscf/lib/libxc_itrf.dylib +0 -0
- pyscf/lib/libxcfun_itrf.dylib +0 -0
- pyscf/lib/linalg_helper.py +112 -192
- pyscf/lib/mcscf/fci_contract.c +2 -2
- pyscf/lib/misc.py +47 -14
- pyscf/lib/numpy_helper.py +1 -1
- pyscf/lib/pbc/nr_ecp.c +10 -3
- pyscf/lib/pbc/pbc.h +1 -1
- pyscf/lib/vhf/nr_sgx_direct.c +8 -6
- pyscf/lib/vhf/optimizer.c +2 -2
- pyscf/lo/iao.py +1 -1
- pyscf/lo/ibo.py +3 -3
- pyscf/lo/pipek_jacobi.py +1 -1
- pyscf/mcscf/__init__.py +2 -2
- pyscf/mcscf/addons.py +3 -3
- pyscf/mcscf/apc.py +2 -2
- pyscf/mcscf/casci.py +8 -6
- pyscf/mcscf/chkfile.py +70 -41
- pyscf/mcscf/dmet_cas.py +2 -2
- pyscf/mcscf/mc1step.py +62 -38
- pyscf/mcscf/newton_casscf.py +5 -5
- pyscf/mcscf/ucasci.py +1 -1
- pyscf/mcscf/umc1step.py +44 -25
- pyscf/md/integrators.py +3 -3
- pyscf/mp/mp2.py +6 -5
- pyscf/mp/ump2.py +7 -6
- pyscf/pbc/adc/kadc_rhf.py +1 -1
- pyscf/pbc/adc/kadc_rhf_amplitudes.py +2 -2
- pyscf/pbc/ao2mo/eris.py +1 -1
- pyscf/pbc/cc/kccsd_rhf.py +3 -3
- pyscf/pbc/cc/kccsd_t_rhf.py +2 -2
- pyscf/pbc/ci/kcis_rhf.py +2 -2
- pyscf/pbc/df/aft.py +2 -2
- pyscf/pbc/df/aft_ao2mo.py +1 -1
- pyscf/pbc/df/df.py +84 -11
- pyscf/pbc/df/df_jk.py +2 -1
- pyscf/pbc/df/fft.py +6 -2
- pyscf/pbc/df/fft_ao2mo.py +4 -0
- pyscf/pbc/df/fft_jk.py +11 -3
- pyscf/pbc/df/ft_ao.py +4 -3
- pyscf/pbc/df/gdf_builder.py +5 -4
- pyscf/pbc/df/incore.py +1 -1
- pyscf/pbc/df/mdf.py +6 -3
- pyscf/pbc/df/rsdf.py +2 -2
- pyscf/pbc/df/rsdf_builder.py +11 -6
- pyscf/pbc/df/rsdf_helper.py +1 -1
- pyscf/pbc/dft/cdft.py +5 -5
- pyscf/pbc/dft/multigrid/multigrid.py +19 -26
- pyscf/pbc/dft/multigrid/multigrid_pair.py +1 -1
- pyscf/pbc/dft/multigrid/pp.py +1 -1
- pyscf/pbc/dft/numint.py +30 -21
- pyscf/pbc/eph/eph_fd.py +1 -1
- pyscf/pbc/geomopt/geometric_solver.py +1 -1
- pyscf/pbc/gto/cell.py +37 -19
- pyscf/pbc/gto/ecp.py +12 -12
- pyscf/pbc/gto/eval_gto.py +2 -2
- pyscf/pbc/gto/pseudo/pp.py +1 -1
- pyscf/pbc/gw/krgw_ac.py +4 -4
- pyscf/pbc/gw/krgw_cd.py +4 -4
- pyscf/pbc/gw/kugw_ac.py +3 -3
- pyscf/pbc/lib/kpts_helper.py +4 -3
- pyscf/pbc/lib/linalg_helper.py +1 -1
- pyscf/pbc/mp/kmp2.py +1 -1
- pyscf/pbc/mpitools/mpi.py +1 -1
- pyscf/pbc/scf/addons.py +15 -11
- pyscf/pbc/scf/cphf.py +1 -1
- pyscf/pbc/scf/ghf.py +1 -1
- pyscf/pbc/scf/hf.py +21 -24
- pyscf/pbc/scf/kghf.py +33 -29
- pyscf/pbc/scf/khf.py +71 -26
- pyscf/pbc/scf/krohf.py +5 -7
- pyscf/pbc/scf/kuhf.py +53 -22
- pyscf/pbc/scf/rsjk.py +13 -9
- pyscf/pbc/scf/scfint.py +1 -1
- pyscf/pbc/scf/stability.py +1 -1
- pyscf/pbc/scf/uhf.py +3 -1
- pyscf/pbc/symm/symmetry.py +2 -2
- pyscf/pbc/tdscf/kproxy.py +1 -1
- pyscf/pbc/tdscf/kproxy_supercell.py +2 -2
- pyscf/pbc/tdscf/krhf.py +215 -133
- pyscf/pbc/tdscf/krhf_slow_supercell.py +1 -1
- pyscf/pbc/tdscf/krks.py +1 -45
- pyscf/pbc/tdscf/kuhf.py +58 -105
- pyscf/pbc/tdscf/kuks.py +0 -56
- pyscf/pbc/tdscf/proxy.py +1 -1
- pyscf/pbc/tdscf/rhf.py +111 -3
- pyscf/pbc/tdscf/rks.py +2 -1
- pyscf/pbc/tdscf/uhf.py +203 -1
- pyscf/pbc/tdscf/uks.py +2 -1
- pyscf/pbc/tools/k2gamma.py +7 -4
- pyscf/pbc/tools/pbc.py +63 -56
- pyscf/pbc/tools/pyscf_ase.py +0 -1
- pyscf/pbc/tools/pywannier90.py +1 -1
- pyscf/qmmm/mm_mole.py +1 -1
- pyscf/scf/_response_functions.py +2 -2
- pyscf/scf/_vhf.py +14 -10
- pyscf/scf/addons.py +29 -15
- pyscf/scf/cphf.py +14 -52
- pyscf/scf/dhf.py +39 -10
- pyscf/scf/dispersion.py +9 -8
- pyscf/scf/ghf.py +25 -13
- pyscf/scf/ghf_symm.py +2 -2
- pyscf/scf/hf.py +245 -29
- pyscf/scf/rohf.py +37 -5
- pyscf/scf/stability.py +142 -112
- pyscf/scf/ucphf.py +21 -16
- pyscf/scf/uhf.py +95 -58
- pyscf/sgx/sgx.py +1 -1
- pyscf/sgx/sgx_jk.py +4 -4
- pyscf/solvent/_ddcosmo_tdscf_grad.py +1 -1
- pyscf/solvent/ddcosmo.py +1 -1
- pyscf/solvent/pol_embed.py +1 -1
- pyscf/soscf/ciah.py +1 -1
- pyscf/soscf/newton_ah.py +1 -1
- pyscf/symm/__init__.py +1 -1
- pyscf/symm/addons.py +5 -5
- pyscf/tdscf/_lr_eig.py +505 -0
- pyscf/tdscf/common_slow.py +1 -1
- pyscf/tdscf/dhf.py +41 -37
- pyscf/tdscf/dks.py +0 -4
- pyscf/tdscf/ghf.py +91 -71
- pyscf/tdscf/gks.py +16 -16
- pyscf/tdscf/proxy.py +2 -2
- pyscf/tdscf/rhf.py +143 -96
- pyscf/tdscf/rks.py +15 -14
- pyscf/tdscf/uhf.py +117 -70
- pyscf/tdscf/uks.py +17 -18
- pyscf/tools/fcidump.py +3 -0
- pyscf/x2c/sfx2c1e.py +1 -1
- pyscf/x2c/tdscf.py +4 -4
- pyscf/x2c/x2c.py +15 -11
- {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/METADATA +24 -24
- {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/NOTICE +3 -1
- {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/RECORD +242 -240
- {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/WHEEL +1 -1
- pyscf/dft/gen_libxc_param.py +0 -35
- pyscf/dft/gen_xcfun_param.py +0 -209
- {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/LICENSE +0 -0
- {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/top_level.txt +0 -0
|
@@ -0,0 +1,1434 @@
|
|
|
1
|
+
#----------------------------------------------------------------------
|
|
2
|
+
# Basis Set Exchange
|
|
3
|
+
# Version 0.10
|
|
4
|
+
# https://www.basissetexchange.org
|
|
5
|
+
#----------------------------------------------------------------------
|
|
6
|
+
# Basis set: sap_grasp_small
|
|
7
|
+
# Description: sap_grasp_small
|
|
8
|
+
# Role: guess
|
|
9
|
+
# Version: 1 (Data from S. Lehtola)
|
|
10
|
+
#----------------------------------------------------------------------
|
|
11
|
+
|
|
12
|
+
|
|
13
|
+
BASIS "ao basis" SPHERICAL PRINT
|
|
14
|
+
#BASIS SET: (3s) -> [1s]
|
|
15
|
+
H S
|
|
16
|
+
3.748133675820811e-01 -4.680034533557871e-01
|
|
17
|
+
1.156831381426176e-01 1.773478345767412e-01
|
|
18
|
+
3.570467226624002e-02 -7.093443812209541e-01
|
|
19
|
+
#BASIS SET: (4s) -> [1s]
|
|
20
|
+
He S
|
|
21
|
+
1.214395310965943e+00 -8.328069743845070e-01
|
|
22
|
+
3.748133675820811e-01 -6.503314997020482e-01
|
|
23
|
+
1.156831381426176e-01 3.936408429904326e-01
|
|
24
|
+
3.570467226624002e-02 -9.105023689038774e-01
|
|
25
|
+
#BASIS SET: (6s) -> [1s]
|
|
26
|
+
Li S
|
|
27
|
+
3.934640807529656e+00 -1.078968694719123e+00
|
|
28
|
+
1.214395310965943e+00 -1.890949461023013e-01
|
|
29
|
+
3.748133675820811e-01 -1.041564639314430e+00
|
|
30
|
+
1.156831381426176e-01 2.488540117468858e-01
|
|
31
|
+
3.570467226624002e-02 1.219872602820260e-02
|
|
32
|
+
1.101996057600000e-02 -9.514244576392343e-01
|
|
33
|
+
#BASIS SET: (6s) -> [1s]
|
|
34
|
+
Be S
|
|
35
|
+
3.934640807529656e+00 -1.847390284420840e+00
|
|
36
|
+
1.214395310965943e+00 2.762798723086632e-01
|
|
37
|
+
3.748133675820811e-01 -1.194926861090494e+00
|
|
38
|
+
1.156831381426176e-01 9.464046666860781e-02
|
|
39
|
+
3.570467226624002e-02 -9.552914830540544e-01
|
|
40
|
+
1.101996057600000e-02 -3.733117104118833e-01
|
|
41
|
+
#BASIS SET: (7s) -> [1s]
|
|
42
|
+
B S
|
|
43
|
+
1.274823621639609e+01 -9.486773996947377e-01
|
|
44
|
+
3.934640807529656e+00 -6.897883534468292e-01
|
|
45
|
+
1.214395310965943e+00 -5.207065535896618e-01
|
|
46
|
+
3.748133675820811e-01 -1.358679346916347e+00
|
|
47
|
+
1.156831381426176e-01 -3.916046580580996e-01
|
|
48
|
+
3.570467226624002e-02 -8.680072493465048e-01
|
|
49
|
+
1.101996057600000e-02 -2.225364389478202e-01
|
|
50
|
+
#BASIS SET: (6s) -> [1s]
|
|
51
|
+
C S
|
|
52
|
+
1.274823621639609e+01 -1.466159711578058e+00
|
|
53
|
+
3.934640807529656e+00 -2.930740295577721e-01
|
|
54
|
+
1.214395310965943e+00 -9.884645655383792e-01
|
|
55
|
+
3.748133675820811e-01 -2.115532181039043e+00
|
|
56
|
+
1.156831381426176e-01 -2.498467930820425e-04
|
|
57
|
+
3.570467226624002e-02 -1.136519665493665e+00
|
|
58
|
+
#BASIS SET: (6s) -> [1s]
|
|
59
|
+
N S
|
|
60
|
+
1.274823621639609e+01 -2.099504531494347e+00
|
|
61
|
+
3.934640807529656e+00 5.436660176948749e-01
|
|
62
|
+
1.214395310965943e+00 -2.619424389221194e+00
|
|
63
|
+
3.748133675820811e-01 -1.571092605786532e+00
|
|
64
|
+
1.156831381426176e-01 -4.364148178255789e-01
|
|
65
|
+
3.570467226624002e-02 -8.172296733672226e-01
|
|
66
|
+
#BASIS SET: (6s) -> [1s]
|
|
67
|
+
O S
|
|
68
|
+
1.274823621639609e+01 -2.603017833070552e+00
|
|
69
|
+
3.934640807529656e+00 9.583332513352047e-01
|
|
70
|
+
1.214395310965943e+00 -4.088082206519402e+00
|
|
71
|
+
3.748133675820811e-01 -9.162166955451880e-01
|
|
72
|
+
1.156831381426176e-01 -7.824877752034922e-01
|
|
73
|
+
3.570467226624002e-02 -5.685287409965696e-01
|
|
74
|
+
#BASIS SET: (6s) -> [1s]
|
|
75
|
+
F S
|
|
76
|
+
1.274823621639609e+01 -2.988167361302914e+00
|
|
77
|
+
3.934640807529656e+00 8.654114436591840e-01
|
|
78
|
+
1.214395310965943e+00 -5.125165526360092e+00
|
|
79
|
+
3.748133675820811e-01 -3.398496196311385e-01
|
|
80
|
+
1.156831381426176e-01 -1.034335108290691e+00
|
|
81
|
+
3.570467226624002e-02 -3.778938280743489e-01
|
|
82
|
+
#BASIS SET: (7s) -> [1s]
|
|
83
|
+
Ne S
|
|
84
|
+
4.130428534112331e+01 -1.519795772125036e+00
|
|
85
|
+
1.274823621639609e+01 -7.252242575282253e-02
|
|
86
|
+
3.934640807529656e+00 -2.424450744689011e+00
|
|
87
|
+
1.214395310965943e+00 -4.135569196524784e+00
|
|
88
|
+
3.748133675820811e-01 -6.081152180975096e-01
|
|
89
|
+
1.156831381426176e-01 -9.595871515351178e-01
|
|
90
|
+
3.570467226624002e-02 -2.799594912757186e-01
|
|
91
|
+
#BASIS SET: (8s) -> [1s]
|
|
92
|
+
Na S
|
|
93
|
+
4.130428534112331e+01 -1.906046966353458e+00
|
|
94
|
+
1.274823621639609e+01 4.492876015874572e-01
|
|
95
|
+
3.934640807529656e+00 -4.231067858845108e+00
|
|
96
|
+
1.214395310965943e+00 -2.316725936702824e+00
|
|
97
|
+
3.748133675820811e-01 -2.052472214945055e+00
|
|
98
|
+
1.156831381426176e-01 -1.822449459532436e-01
|
|
99
|
+
3.570467226624002e-02 3.837959776928983e-01
|
|
100
|
+
1.101996057600000e-02 -1.144525656480667e+00
|
|
101
|
+
#BASIS SET: (8s) -> [1s]
|
|
102
|
+
Mg S
|
|
103
|
+
4.130428534112331e+01 -2.034368542578846e+00
|
|
104
|
+
1.274823621639609e+01 1.760177278129049e-03
|
|
105
|
+
3.934640807529656e+00 -4.329223515783724e+00
|
|
106
|
+
1.214395310965943e+00 -2.391664376000335e+00
|
|
107
|
+
3.748133675820811e-01 -1.834346020889825e+00
|
|
108
|
+
1.156831381426176e-01 4.667277652652047e-02
|
|
109
|
+
3.570467226624002e-02 -7.835971573521192e-01
|
|
110
|
+
1.101996057600000e-02 -6.752333411997995e-01
|
|
111
|
+
#BASIS SET: (8s) -> [1s]
|
|
112
|
+
Al S
|
|
113
|
+
4.130428534112331e+01 -2.215835969586010e+00
|
|
114
|
+
1.274823621639609e+01 -3.898569378138745e-01
|
|
115
|
+
3.934640807529656e+00 -4.392597658229533e+00
|
|
116
|
+
1.214395310965943e+00 -2.447762761802551e+00
|
|
117
|
+
3.748133675820811e-01 -1.270008360156226e+00
|
|
118
|
+
1.156831381426176e-01 -1.036818945974119e+00
|
|
119
|
+
3.570467226624002e-02 -5.246892804584604e-01
|
|
120
|
+
1.101996057600000e-02 -7.224300859792265e-01
|
|
121
|
+
#BASIS SET: (8s) -> [1s]
|
|
122
|
+
Si S
|
|
123
|
+
4.130428534112331e+01 -2.551966990637396e+00
|
|
124
|
+
1.274823621639609e+01 -3.738103597529516e-01
|
|
125
|
+
3.934640807529656e+00 -5.034144400921832e+00
|
|
126
|
+
1.214395310965943e+00 -1.541216993835405e+00
|
|
127
|
+
3.748133675820811e-01 -2.179835267374528e+00
|
|
128
|
+
1.156831381426176e-01 -9.594175020386047e-01
|
|
129
|
+
3.570467226624002e-02 -9.019714201739362e-01
|
|
130
|
+
1.101996057600000e-02 -4.576370652653452e-01
|
|
131
|
+
#BASIS SET: (8s) -> [1s]
|
|
132
|
+
P S
|
|
133
|
+
4.130428534112331e+01 -2.889679512452261e+00
|
|
134
|
+
1.274823621639609e+01 -4.466294275730434e-01
|
|
135
|
+
3.934640807529656e+00 -5.376555094846481e+00
|
|
136
|
+
1.214395310965943e+00 -9.212211202429899e-01
|
|
137
|
+
3.748133675820811e-01 -3.227164057482241e+00
|
|
138
|
+
1.156831381426176e-01 -7.770619578961941e-01
|
|
139
|
+
3.570467226624002e-02 -1.107280811365627e+00
|
|
140
|
+
1.101996057600000e-02 -2.544080181411630e-01
|
|
141
|
+
#BASIS SET: (7s) -> [1s]
|
|
142
|
+
S S
|
|
143
|
+
4.130428534112331e+01 -3.249041940777062e+00
|
|
144
|
+
1.274823621639609e+01 -5.245663785694887e-01
|
|
145
|
+
3.934640807529656e+00 -5.562410536977495e+00
|
|
146
|
+
1.214395310965943e+00 -4.810702192148710e-01
|
|
147
|
+
3.748133675820811e-01 -4.566363361131835e+00
|
|
148
|
+
1.156831381426176e-01 -7.837927175660298e-02
|
|
149
|
+
3.570467226624002e-02 -1.538168291572646e+00
|
|
150
|
+
#BASIS SET: (7s) -> [1s]
|
|
151
|
+
Cl S
|
|
152
|
+
4.130428534112331e+01 -3.495127976669494e+00
|
|
153
|
+
1.274823621639609e+01 -1.050967866522797e+00
|
|
154
|
+
3.934640807529656e+00 -4.792768932002218e+00
|
|
155
|
+
1.214395310965943e+00 -1.448387551888118e+00
|
|
156
|
+
3.748133675820811e-01 -4.618830009917929e+00
|
|
157
|
+
1.156831381426176e-01 -3.426916386744097e-01
|
|
158
|
+
3.570467226624002e-02 -1.251226024325035e+00
|
|
159
|
+
#BASIS SET: (8s) -> [1s]
|
|
160
|
+
Ar S
|
|
161
|
+
1.338258845052396e+02 -1.659405630340814e+00
|
|
162
|
+
4.130428534112331e+01 -2.114451051688775e-01
|
|
163
|
+
1.274823621639609e+01 -4.621959289476763e+00
|
|
164
|
+
3.934640807529656e+00 -2.146570883552158e+00
|
|
165
|
+
1.214395310965943e+00 -3.633823364805721e+00
|
|
166
|
+
3.748133675820811e-01 -4.075462398526270e+00
|
|
167
|
+
1.156831381426176e-01 -6.632747604994620e-01
|
|
168
|
+
3.570467226624002e-02 -9.880585676299347e-01
|
|
169
|
+
#BASIS SET: (10s) -> [1s]
|
|
170
|
+
K S
|
|
171
|
+
1.338258845052396e+02 -1.741636439533409e+00
|
|
172
|
+
4.130428534112331e+01 -5.510539426022660e-01
|
|
173
|
+
1.274823621639609e+01 -4.477939212978526e+00
|
|
174
|
+
3.934640807529656e+00 -2.422142409823209e+00
|
|
175
|
+
1.214395310965943e+00 -3.877962542000205e+00
|
|
176
|
+
3.748133675820811e-01 -3.693230688625590e+00
|
|
177
|
+
1.156831381426176e-01 -1.781742509026571e+00
|
|
178
|
+
3.570467226624002e-02 9.402986851437163e-01
|
|
179
|
+
1.101996057600000e-02 -1.205028546701783e+00
|
|
180
|
+
3.401222400000001e-03 -1.895623938521567e-01
|
|
181
|
+
#BASIS SET: (9s) -> [1s]
|
|
182
|
+
Ca S
|
|
183
|
+
1.338258845052396e+02 -1.873900919775508e+00
|
|
184
|
+
4.130428534112331e+01 -7.660134991056111e-01
|
|
185
|
+
1.274823621639609e+01 -4.474518054804321e+00
|
|
186
|
+
3.934640807529656e+00 -2.614561222991142e+00
|
|
187
|
+
1.214395310965943e+00 -3.920383601791400e+00
|
|
188
|
+
3.748133675820811e-01 -4.151771458114126e+00
|
|
189
|
+
1.156831381426176e-01 -8.806691087775107e-01
|
|
190
|
+
3.570467226624002e-02 -1.676384050847446e-02
|
|
191
|
+
1.101996057600000e-02 -1.301418294131906e+00
|
|
192
|
+
#BASIS SET: (9s) -> [1s]
|
|
193
|
+
Sc S
|
|
194
|
+
1.338258845052396e+02 -2.056970370102874e+00
|
|
195
|
+
4.130428534112331e+01 -8.208437166085787e-01
|
|
196
|
+
1.274823621639609e+01 -4.725986740925691e+00
|
|
197
|
+
3.934640807529656e+00 -2.318253875346272e+00
|
|
198
|
+
1.214395310965943e+00 -4.912802656911481e+00
|
|
199
|
+
3.748133675820811e-01 -3.998451520220442e+00
|
|
200
|
+
1.156831381426176e-01 -7.500164793864315e-01
|
|
201
|
+
3.570467226624002e-02 -3.148860488820446e-01
|
|
202
|
+
1.101996057600000e-02 -1.101788591616184e+00
|
|
203
|
+
#BASIS SET: (9s) -> [1s]
|
|
204
|
+
Ti S
|
|
205
|
+
1.338258845052396e+02 -2.215208420013425e+00
|
|
206
|
+
4.130428534112331e+01 -9.805524596340547e-01
|
|
207
|
+
1.274823621639609e+01 -4.744251431472549e+00
|
|
208
|
+
3.934640807529656e+00 -2.338150373678218e+00
|
|
209
|
+
1.214395310965943e+00 -5.823164528557754e+00
|
|
210
|
+
3.748133675820811e-01 -3.773963608323356e+00
|
|
211
|
+
1.156831381426176e-01 -6.931382574252893e-01
|
|
212
|
+
3.570467226624002e-02 -4.644381161906495e-01
|
|
213
|
+
1.101996057600000e-02 -9.671328047047041e-01
|
|
214
|
+
#BASIS SET: (9s) -> [1s]
|
|
215
|
+
V S
|
|
216
|
+
1.338258845052396e+02 -2.355354660507601e+00
|
|
217
|
+
4.130428534112331e+01 -1.221690820890217e+00
|
|
218
|
+
1.274823621639609e+01 -4.564159998510149e+00
|
|
219
|
+
3.934640807529656e+00 -2.682871959171280e+00
|
|
220
|
+
1.214395310965943e+00 -6.566264183515159e+00
|
|
221
|
+
3.748133675820811e-01 -3.537187068330240e+00
|
|
222
|
+
1.156831381426176e-01 -6.498158103954665e-01
|
|
223
|
+
3.570467226624002e-02 -5.592038038810188e-01
|
|
224
|
+
1.101996057600000e-02 -8.634516947988686e-01
|
|
225
|
+
#BASIS SET: (9s) -> [1s]
|
|
226
|
+
Cr S
|
|
227
|
+
1.338258845052396e+02 -2.487654887716872e+00
|
|
228
|
+
4.130428534112331e+01 -1.508444195503216e+00
|
|
229
|
+
1.274823621639609e+01 -4.245645576431343e+00
|
|
230
|
+
3.934640807529656e+00 -3.314932618523017e+00
|
|
231
|
+
1.214395310965943e+00 -7.116387355648840e+00
|
|
232
|
+
3.748133675820811e-01 -3.314258616358529e+00
|
|
233
|
+
1.156831381426176e-01 -6.062071141886918e-01
|
|
234
|
+
3.570467226624002e-02 -6.281491690692746e-01
|
|
235
|
+
1.101996057600000e-02 -7.783204665602170e-01
|
|
236
|
+
#BASIS SET: (9s) -> [1s]
|
|
237
|
+
Mn S
|
|
238
|
+
1.338258845052396e+02 -2.622699125649319e+00
|
|
239
|
+
4.130428534112331e+01 -1.803401128380756e+00
|
|
240
|
+
1.274823621639609e+01 -3.854861662490293e+00
|
|
241
|
+
3.934640807529656e+00 -4.178339582492299e+00
|
|
242
|
+
1.214395310965943e+00 -7.474301351583563e+00
|
|
243
|
+
3.748133675820811e-01 -3.119549987563914e+00
|
|
244
|
+
1.156831381426176e-01 -5.577127173551162e-01
|
|
245
|
+
3.570467226624002e-02 -6.834738469440254e-01
|
|
246
|
+
1.101996057600000e-02 -7.056605975407138e-01
|
|
247
|
+
#BASIS SET: (9s) -> [1s]
|
|
248
|
+
Fe S
|
|
249
|
+
1.338258845052396e+02 -2.769955900091986e+00
|
|
250
|
+
4.130428534112331e+01 -2.072450755614227e+00
|
|
251
|
+
1.274823621639609e+01 -3.455655089676839e+00
|
|
252
|
+
3.934640807529656e+00 -5.210147450547083e+00
|
|
253
|
+
1.214395310965943e+00 -7.656302354407671e+00
|
|
254
|
+
3.748133675820811e-01 -2.959364955824640e+00
|
|
255
|
+
1.156831381426176e-01 -5.030696884455210e-01
|
|
256
|
+
3.570467226624002e-02 -7.310090688361015e-01
|
|
257
|
+
1.101996057600000e-02 -6.420447365559312e-01
|
|
258
|
+
#BASIS SET: (9s) -> [1s]
|
|
259
|
+
Co S
|
|
260
|
+
1.338258845052396e+02 -2.936947914873315e+00
|
|
261
|
+
4.130428534112331e+01 -2.287588681469060e+00
|
|
262
|
+
1.274823621639609e+01 -3.104370905073665e+00
|
|
263
|
+
3.934640807529656e+00 -6.347916983771938e+00
|
|
264
|
+
1.214395310965943e+00 -7.687136229008502e+00
|
|
265
|
+
3.748133675820811e-01 -2.834297298035381e+00
|
|
266
|
+
1.156831381426176e-01 -4.427355341331349e-01
|
|
267
|
+
3.570467226624002e-02 -7.736315698036833e-01
|
|
268
|
+
1.101996057600000e-02 -5.853748838313209e-01
|
|
269
|
+
#BASIS SET: (9s) -> [1s]
|
|
270
|
+
Ni S
|
|
271
|
+
1.338258845052396e+02 -3.128914952426896e+00
|
|
272
|
+
4.130428534112331e+01 -2.428169025300122e+00
|
|
273
|
+
1.274823621639609e+01 -2.847113774072568e+00
|
|
274
|
+
3.934640807529656e+00 -7.534380752960715e+00
|
|
275
|
+
1.214395310965943e+00 -7.595046046950301e+00
|
|
276
|
+
3.748133675820811e-01 -2.741249878574308e+00
|
|
277
|
+
1.156831381426176e-01 -3.781359335998786e-01
|
|
278
|
+
3.570467226624002e-02 -8.126958414577530e-01
|
|
279
|
+
1.101996057600000e-02 -5.342937946574580e-01
|
|
280
|
+
#BASIS SET: (9s) -> [1s]
|
|
281
|
+
Cu S
|
|
282
|
+
1.338258845052396e+02 -3.348810179742998e+00
|
|
283
|
+
4.130428534112331e+01 -2.481060096823057e+00
|
|
284
|
+
1.274823621639609e+01 -2.718809528650127e+00
|
|
285
|
+
3.934640807529656e+00 -8.719999801864105e+00
|
|
286
|
+
1.214395310965943e+00 -7.408461911706581e+00
|
|
287
|
+
3.748133675820811e-01 -2.675050384829774e+00
|
|
288
|
+
1.156831381426176e-01 -3.111827052812259e-01
|
|
289
|
+
3.570467226624002e-02 -8.487388143980752e-01
|
|
290
|
+
1.101996057600000e-02 -4.878865767040566e-01
|
|
291
|
+
#BASIS SET: (9s) -> [1s]
|
|
292
|
+
Zn S
|
|
293
|
+
1.338258845052396e+02 -3.597521721192550e+00
|
|
294
|
+
4.130428534112331e+01 -2.440078520954557e+00
|
|
295
|
+
1.274823621639609e+01 -2.743487141365222e+00
|
|
296
|
+
3.934640807529656e+00 -9.864001531286704e+00
|
|
297
|
+
1.214395310965943e+00 -7.153956188971279e+00
|
|
298
|
+
3.748133675820811e-01 -2.629639536290597e+00
|
|
299
|
+
1.156831381426176e-01 -2.439375825947536e-01
|
|
300
|
+
3.570467226624002e-02 -8.818677213732826e-01
|
|
301
|
+
1.101996057600000e-02 -4.455100559710559e-01
|
|
302
|
+
#BASIS SET: (9s) -> [1s]
|
|
303
|
+
Ga S
|
|
304
|
+
1.338258845052396e+02 -3.952186508968907e+00
|
|
305
|
+
4.130428534112331e+01 -2.055181467844704e+00
|
|
306
|
+
1.274823621639609e+01 -3.394799310320195e+00
|
|
307
|
+
3.934640807529656e+00 -1.040529632758262e+01
|
|
308
|
+
1.214395310965943e+00 -6.787922937124677e+00
|
|
309
|
+
3.748133675820811e-01 -2.124255112852552e+00
|
|
310
|
+
1.156831381426176e-01 -1.175593878157997e+00
|
|
311
|
+
3.570467226624002e-02 -3.766582039302193e-01
|
|
312
|
+
1.101996057600000e-02 -7.281062532181295e-01
|
|
313
|
+
#BASIS SET: (9s) -> [1s]
|
|
314
|
+
Ge S
|
|
315
|
+
1.338258845052396e+02 -4.278180407146010e+00
|
|
316
|
+
4.130428534112331e+01 -1.764153060068566e+00
|
|
317
|
+
1.274823621639609e+01 -3.932302526924104e+00
|
|
318
|
+
3.934640807529656e+00 -1.114119177553403e+01
|
|
319
|
+
1.214395310965943e+00 -5.770219823803927e+00
|
|
320
|
+
3.748133675820811e-01 -2.755041509873990e+00
|
|
321
|
+
1.156831381426176e-01 -1.012125597855629e+00
|
|
322
|
+
3.570467226624002e-02 -8.369591238440535e-01
|
|
323
|
+
1.101996057600000e-02 -5.098261749496942e-01
|
|
324
|
+
#BASIS SET: (9s) -> [1s]
|
|
325
|
+
As S
|
|
326
|
+
1.338258845052396e+02 -4.634281896662117e+00
|
|
327
|
+
4.130428534112331e+01 -1.366117516039594e+00
|
|
328
|
+
1.274823621639609e+01 -4.730456405059158e+00
|
|
329
|
+
3.934640807529656e+00 -1.146978757400393e+01
|
|
330
|
+
1.214395310965943e+00 -5.006862204441859e+00
|
|
331
|
+
3.748133675820811e-01 -3.402203737041418e+00
|
|
332
|
+
1.156831381426176e-01 -9.766254114870208e-01
|
|
333
|
+
3.570467226624002e-02 -1.082838121075838e+00
|
|
334
|
+
1.101996057600000e-02 -3.308271341890645e-01
|
|
335
|
+
#BASIS SET: (9s) -> [1s]
|
|
336
|
+
Se S
|
|
337
|
+
1.338258845052396e+02 -5.009752539613601e+00
|
|
338
|
+
4.130428534112331e+01 -8.977482327163671e-01
|
|
339
|
+
1.274823621639609e+01 -5.728563181641221e+00
|
|
340
|
+
3.934640807529656e+00 -1.143485638251150e+01
|
|
341
|
+
1.214395310965943e+00 -4.522436196581111e+00
|
|
342
|
+
3.748133675820811e-01 -4.068323718514876e+00
|
|
343
|
+
1.156831381426176e-01 -9.464482687312739e-01
|
|
344
|
+
3.570467226624002e-02 -1.192998841853978e+00
|
|
345
|
+
1.101996057600000e-02 -1.988726378360752e-01
|
|
346
|
+
#BASIS SET: (9s) -> [1s]
|
|
347
|
+
Br S
|
|
348
|
+
4.335958657969762e+02 -1.835268959821519e+00
|
|
349
|
+
1.338258845052396e+02 -1.420480991659133e+00
|
|
350
|
+
4.130428534112331e+01 -3.934056337129732e+00
|
|
351
|
+
1.274823621639609e+01 -4.677902942336004e+00
|
|
352
|
+
3.934640807529656e+00 -1.233848582567771e+01
|
|
353
|
+
1.214395310965943e+00 -3.545884809476775e+00
|
|
354
|
+
3.748133675820811e-01 -5.314602601720253e+00
|
|
355
|
+
1.156831381426176e-01 -3.798244900121972e-01
|
|
356
|
+
3.570467226624002e-02 -1.553493042166679e+00
|
|
357
|
+
#BASIS SET: (8s) -> [1s]
|
|
358
|
+
Kr S
|
|
359
|
+
1.338258845052396e+02 -5.788051839083778e+00
|
|
360
|
+
4.130428534112331e+01 1.397321783797452e-01
|
|
361
|
+
1.274823621639609e+01 -8.126386754373925e+00
|
|
362
|
+
3.934640807529656e+00 -1.043748366182990e+01
|
|
363
|
+
1.214395310965943e+00 -4.489356506319382e+00
|
|
364
|
+
3.748133675820811e-01 -5.303852936230214e+00
|
|
365
|
+
1.156831381426176e-01 -6.766794663042219e-01
|
|
366
|
+
3.570467226624002e-02 -1.317921014238323e+00
|
|
367
|
+
#BASIS SET: (11s) -> [1s]
|
|
368
|
+
Rb S
|
|
369
|
+
4.335958657969762e+02 -1.897284669745829e+00
|
|
370
|
+
1.338258845052396e+02 -2.081937414923232e+00
|
|
371
|
+
4.130428534112331e+01 -2.953682649060283e+00
|
|
372
|
+
1.274823621639609e+01 -7.261368023431714e+00
|
|
373
|
+
3.934640807529656e+00 -1.067258831798790e+01
|
|
374
|
+
1.214395310965943e+00 -4.808399043016834e+00
|
|
375
|
+
3.748133675820811e-01 -4.202873700867713e+00
|
|
376
|
+
1.156831381426176e-01 -2.754488482219131e+00
|
|
377
|
+
3.570467226624002e-02 1.091634311624603e+00
|
|
378
|
+
1.101996057600000e-02 -1.208592690117484e+00
|
|
379
|
+
3.401222400000001e-03 -2.504193202544798e-01
|
|
380
|
+
#BASIS SET: (10s) -> [1s]
|
|
381
|
+
Sr S
|
|
382
|
+
4.335958657969762e+02 -2.044263157892317e+00
|
|
383
|
+
1.338258845052396e+02 -2.031415918037965e+00
|
|
384
|
+
4.130428534112331e+01 -3.136126513421914e+00
|
|
385
|
+
1.274823621639609e+01 -7.672402549480466e+00
|
|
386
|
+
3.934640807529656e+00 -1.084785754477707e+01
|
|
387
|
+
1.214395310965943e+00 -4.168264181107588e+00
|
|
388
|
+
3.748133675820811e-01 -5.065939868174610e+00
|
|
389
|
+
1.156831381426176e-01 -1.912450802044077e+00
|
|
390
|
+
3.570467226624002e-02 4.561733696880310e-01
|
|
391
|
+
1.101996057600000e-02 -1.577452834752023e+00
|
|
392
|
+
#BASIS SET: (10s) -> [1s]
|
|
393
|
+
Y S
|
|
394
|
+
4.335958657969762e+02 -2.143444885770919e+00
|
|
395
|
+
1.338258845052396e+02 -2.146802596742418e+00
|
|
396
|
+
4.130428534112331e+01 -3.013824157320414e+00
|
|
397
|
+
1.274823621639609e+01 -8.580928016523103e+00
|
|
398
|
+
3.934640807529656e+00 -1.026564069265078e+01
|
|
399
|
+
1.214395310965943e+00 -4.271768701539258e+00
|
|
400
|
+
3.748133675820811e-01 -5.687324531003469e+00
|
|
401
|
+
1.156831381426176e-01 -1.433407765311131e+00
|
|
402
|
+
3.570467226624002e-02 -1.816959455190954e-01
|
|
403
|
+
1.101996057600000e-02 -1.275162707619415e+00
|
|
404
|
+
#BASIS SET: (10s) -> [1s]
|
|
405
|
+
Zr S
|
|
406
|
+
4.335958657969762e+02 -2.245433691015762e+00
|
|
407
|
+
1.338258845052396e+02 -2.257227079171571e+00
|
|
408
|
+
4.130428534112331e+01 -2.897080782828198e+00
|
|
409
|
+
1.274823621639609e+01 -9.544182912759425e+00
|
|
410
|
+
3.934640807529656e+00 -9.433098493547732e+00
|
|
411
|
+
1.214395310965943e+00 -4.793177951856705e+00
|
|
412
|
+
3.748133675820811e-01 -6.051510990650058e+00
|
|
413
|
+
1.156831381426176e-01 -1.228741456146963e+00
|
|
414
|
+
3.570467226624002e-02 -4.632502151494009e-01
|
|
415
|
+
1.101996057600000e-02 -1.086296426874185e+00
|
|
416
|
+
#BASIS SET: (10s) -> [1s]
|
|
417
|
+
Nb S
|
|
418
|
+
4.335958657969762e+02 -2.364640694498235e+00
|
|
419
|
+
1.338258845052396e+02 -2.312857195325705e+00
|
|
420
|
+
4.130428534112331e+01 -2.881307524250587e+00
|
|
421
|
+
1.274823621639609e+01 -1.041164400663911e+01
|
|
422
|
+
3.934640807529656e+00 -8.549930331246287e+00
|
|
423
|
+
1.214395310965943e+00 -5.550536230546641e+00
|
|
424
|
+
3.748133675820811e-01 -6.282462507866512e+00
|
|
425
|
+
1.156831381426176e-01 -1.080150048569521e+00
|
|
426
|
+
3.570467226624002e-02 -6.114752375697208e-01
|
|
427
|
+
1.101996057600000e-02 -9.549962234876830e-01
|
|
428
|
+
#BASIS SET: (10s) -> [1s]
|
|
429
|
+
Mo S
|
|
430
|
+
4.335958657969762e+02 -2.468483840411295e+00
|
|
431
|
+
1.338258845052396e+02 -2.420957004569573e+00
|
|
432
|
+
4.130428534112331e+01 -2.774131512758686e+00
|
|
433
|
+
1.274823621639609e+01 -1.147341526615128e+01
|
|
434
|
+
3.934640807529656e+00 -7.189471408644749e+00
|
|
435
|
+
1.214395310965943e+00 -7.044091390960602e+00
|
|
436
|
+
3.748133675820811e-01 -6.316683479770290e+00
|
|
437
|
+
1.156831381426176e-01 -1.070670964341844e+00
|
|
438
|
+
3.570467226624002e-02 -3.715480718210529e-01
|
|
439
|
+
1.101996057600000e-02 -8.705470605706296e-01
|
|
440
|
+
#BASIS SET: (10s) -> [1s]
|
|
441
|
+
Tc S
|
|
442
|
+
4.335958657969762e+02 -2.626687652166140e+00
|
|
443
|
+
1.338258845052396e+02 -2.348497147189846e+00
|
|
444
|
+
4.130428534112331e+01 -3.009593283295544e+00
|
|
445
|
+
1.274823621639609e+01 -1.203694774223550e+01
|
|
446
|
+
3.934640807529656e+00 -6.376542639478430e+00
|
|
447
|
+
1.214395310965943e+00 -8.195013154108892e+00
|
|
448
|
+
3.748133675820811e-01 -6.220273413044197e+00
|
|
449
|
+
1.156831381426176e-01 -9.858817121994434e-01
|
|
450
|
+
3.570467226624002e-02 -3.935122319503535e-01
|
|
451
|
+
1.101996057600000e-02 -8.070510243316562e-01
|
|
452
|
+
#BASIS SET: (10s) -> [1s]
|
|
453
|
+
Ru S
|
|
454
|
+
4.335958657969762e+02 -2.808253992028540e+00
|
|
455
|
+
1.338258845052396e+02 -2.197972631405719e+00
|
|
456
|
+
4.130428534112331e+01 -3.402823497610370e+00
|
|
457
|
+
1.274823621639609e+01 -1.237761460704860e+01
|
|
458
|
+
3.934640807529656e+00 -5.731644519390102e+00
|
|
459
|
+
1.214395310965943e+00 -9.390669960057494e+00
|
|
460
|
+
3.748133675820811e-01 -6.015383134119475e+00
|
|
461
|
+
1.156831381426176e-01 -9.206573222772931e-01
|
|
462
|
+
3.570467226624002e-02 -3.962608181914220e-01
|
|
463
|
+
1.101996057600000e-02 -7.587195178709862e-01
|
|
464
|
+
#BASIS SET: (10s) -> [1s]
|
|
465
|
+
Rh S
|
|
466
|
+
4.335958657969762e+02 -3.012604267186703e+00
|
|
467
|
+
1.338258845052396e+02 -1.970897083041564e+00
|
|
468
|
+
4.130428534112331e+01 -3.954796456426266e+00
|
|
469
|
+
1.274823621639609e+01 -1.247964563490314e+01
|
|
470
|
+
3.934640807529656e+00 -5.300874571257737e+00
|
|
471
|
+
1.214395310965943e+00 -1.057329623979604e+01
|
|
472
|
+
3.748133675820811e-01 -5.726784390737521e+00
|
|
473
|
+
1.156831381426176e-01 -8.713181244756925e-01
|
|
474
|
+
3.570467226624002e-02 -3.894930743726945e-01
|
|
475
|
+
1.101996057600000e-02 -7.202901578026513e-01
|
|
476
|
+
#BASIS SET: (9s) -> [1s]
|
|
477
|
+
Pd S
|
|
478
|
+
4.335958657969762e+02 -3.245983356597094e+00
|
|
479
|
+
1.338258845052396e+02 -1.644448588336672e+00
|
|
480
|
+
4.130428534112331e+01 -4.703824445117789e+00
|
|
481
|
+
1.274823621639609e+01 -1.230879728919172e+01
|
|
482
|
+
3.934640807529656e+00 -5.069574782697600e+00
|
|
483
|
+
1.214395310965943e+00 -1.170132271807051e+01
|
|
484
|
+
3.748133675820811e-01 -6.188137512473986e+00
|
|
485
|
+
1.156831381426176e-01 4.013926408979387e-01
|
|
486
|
+
3.570467226624002e-02 -1.539303948412567e+00
|
|
487
|
+
#BASIS SET: (10s) -> [1s]
|
|
488
|
+
Ag S
|
|
489
|
+
4.335958657969762e+02 -3.481467830095767e+00
|
|
490
|
+
1.338258845052396e+02 -1.313890230478137e+00
|
|
491
|
+
4.130428534112331e+01 -5.498459465434280e+00
|
|
492
|
+
1.274823621639609e+01 -1.196677733214528e+01
|
|
493
|
+
3.934640807529656e+00 -5.193859693994455e+00
|
|
494
|
+
1.214395310965943e+00 -1.271399362476041e+01
|
|
495
|
+
3.748133675820811e-01 -4.996278313141374e+00
|
|
496
|
+
1.156831381426176e-01 -8.073833307344103e-01
|
|
497
|
+
3.570467226624002e-02 -3.665192246908191e-01
|
|
498
|
+
1.101996057600000e-02 -6.613709545250686e-01
|
|
499
|
+
#BASIS SET: (10s) -> [1s]
|
|
500
|
+
Cd S
|
|
501
|
+
4.335958657969762e+02 -3.764552384288550e+00
|
|
502
|
+
1.338258845052396e+02 -8.239566403080971e-01
|
|
503
|
+
4.130428534112331e+01 -6.607746933514136e+00
|
|
504
|
+
1.274823621639609e+01 -1.110616210386070e+01
|
|
505
|
+
3.934640807529656e+00 -6.088075107301847e+00
|
|
506
|
+
1.214395310965943e+00 -1.267885015160027e+01
|
|
507
|
+
3.748133675820811e-01 -5.017762638606655e+00
|
|
508
|
+
1.156831381426176e-01 -5.262907823826026e-01
|
|
509
|
+
3.570467226624002e-02 -8.426962990138236e-01
|
|
510
|
+
1.101996057600000e-02 -5.439069591233192e-01
|
|
511
|
+
#BASIS SET: (10s) -> [1s]
|
|
512
|
+
In S
|
|
513
|
+
4.335958657969762e+02 -3.997941000051242e+00
|
|
514
|
+
1.338258845052396e+02 -5.038670066569466e-01
|
|
515
|
+
4.130428534112331e+01 -7.441021599901433e+00
|
|
516
|
+
1.274823621639609e+01 -1.057130022739148e+01
|
|
517
|
+
3.934640807529656e+00 -6.621431820862199e+00
|
|
518
|
+
1.214395310965943e+00 -1.316140514215112e+01
|
|
519
|
+
3.748133675820811e-01 -3.978983558154141e+00
|
|
520
|
+
1.156831381426176e-01 -1.561697608748545e+00
|
|
521
|
+
3.570467226624002e-02 -2.873398932570126e-01
|
|
522
|
+
1.101996057600000e-02 -8.750121428258808e-01
|
|
523
|
+
#BASIS SET: (10s) -> [1s]
|
|
524
|
+
Sn S
|
|
525
|
+
4.335958657969762e+02 -4.273221586479508e+00
|
|
526
|
+
1.338258845052396e+02 -4.554000094867661e-02
|
|
527
|
+
4.130428534112331e+01 -8.545558543322841e+00
|
|
528
|
+
1.274823621639609e+01 -9.584023444764171e+00
|
|
529
|
+
3.934640807529656e+00 -7.851553931257513e+00
|
|
530
|
+
1.214395310965943e+00 -1.261133154052914e+01
|
|
531
|
+
3.748133675820811e-01 -4.186744752498271e+00
|
|
532
|
+
1.156831381426176e-01 -1.442867727786506e+00
|
|
533
|
+
3.570467226624002e-02 -7.814285230065252e-01
|
|
534
|
+
1.101996057600000e-02 -6.777299494068529e-01
|
|
535
|
+
#BASIS SET: (10s) -> [1s]
|
|
536
|
+
Sb S
|
|
537
|
+
4.335958657969762e+02 -4.522048229854590e+00
|
|
538
|
+
1.338258845052396e+02 3.188694337641209e-01
|
|
539
|
+
4.130428534112331e+01 -9.502099229328451e+00
|
|
540
|
+
1.274823621639609e+01 -8.747454347398161e+00
|
|
541
|
+
3.934640807529656e+00 -8.976915050039679e+00
|
|
542
|
+
1.214395310965943e+00 -1.204736698146917e+01
|
|
543
|
+
3.748133675820811e-01 -4.444615006927052e+00
|
|
544
|
+
1.156831381426176e-01 -1.501069304098564e+00
|
|
545
|
+
3.570467226624002e-02 -1.081705786260500e+00
|
|
546
|
+
1.101996057600000e-02 -4.955954983879565e-01
|
|
547
|
+
#BASIS SET: (10s) -> [1s]
|
|
548
|
+
Te S
|
|
549
|
+
4.335958657969762e+02 -4.749252649564255e+00
|
|
550
|
+
1.338258845052396e+02 6.047043958769791e-01
|
|
551
|
+
4.130428534112331e+01 -1.033402897704218e+01
|
|
552
|
+
1.274823621639609e+01 -8.036864664158202e+00
|
|
553
|
+
3.934640807529656e+00 -1.001613109018581e+01
|
|
554
|
+
1.214395310965943e+00 -1.145016395586026e+01
|
|
555
|
+
3.748133675820811e-01 -4.833321660406000e+00
|
|
556
|
+
1.156831381426176e-01 -1.599502227272751e+00
|
|
557
|
+
3.570467226624002e-02 -1.233327912297227e+00
|
|
558
|
+
1.101996057600000e-02 -3.521112590902931e-01
|
|
559
|
+
#BASIS SET: (10s) -> [1s]
|
|
560
|
+
I S
|
|
561
|
+
4.335958657969762e+02 -4.954597080777262e+00
|
|
562
|
+
1.338258845052396e+02 8.102217255072901e-01
|
|
563
|
+
4.130428534112331e+01 -1.103464392598835e+01
|
|
564
|
+
1.274823621639609e+01 -7.468918200804183e+00
|
|
565
|
+
3.934640807529656e+00 -1.093616341750749e+01
|
|
566
|
+
1.214395310965943e+00 -1.086487592464619e+01
|
|
567
|
+
3.748133675820811e-01 -5.354653751739534e+00
|
|
568
|
+
1.156831381426176e-01 -1.656145359675065e+00
|
|
569
|
+
3.570467226624002e-02 -1.299131954914174e+00
|
|
570
|
+
1.101996057600000e-02 -2.410921094550531e-01
|
|
571
|
+
#BASIS SET: (10s) -> [1s]
|
|
572
|
+
Xe S
|
|
573
|
+
4.335958657969762e+02 -5.136322328454753e+00
|
|
574
|
+
1.338258845052396e+02 9.286870732757961e-01
|
|
575
|
+
4.130428534112331e+01 -1.158860205319797e+01
|
|
576
|
+
1.274823621639609e+01 -7.072241816968017e+00
|
|
577
|
+
3.934640807529656e+00 -1.168767565468806e+01
|
|
578
|
+
1.214395310965943e+00 -1.036387017965535e+01
|
|
579
|
+
3.748133675820811e-01 -5.960707474940136e+00
|
|
580
|
+
1.156831381426176e-01 -1.645939271695170e+00
|
|
581
|
+
3.570467226624002e-02 -1.318703530569564e+00
|
|
582
|
+
1.101996057600000e-02 -1.546247631067672e-01
|
|
583
|
+
#BASIS SET: (11s) -> [1s]
|
|
584
|
+
Cs S
|
|
585
|
+
4.335958657969762e+02 -5.214700667055752e+00
|
|
586
|
+
1.338258845052396e+02 6.895449172207009e-01
|
|
587
|
+
4.130428534112331e+01 -1.150462433482608e+01
|
|
588
|
+
1.274823621639609e+01 -7.571805166502600e+00
|
|
589
|
+
3.934640807529656e+00 -1.121294805219804e+01
|
|
590
|
+
1.214395310965943e+00 -1.169479990033506e+01
|
|
591
|
+
3.748133675820811e-01 -3.706323477947080e+00
|
|
592
|
+
1.156831381426176e-01 -4.519371141937881e+00
|
|
593
|
+
3.570467226624002e-02 1.267447952210205e+00
|
|
594
|
+
1.101996057600000e-02 -1.163506521713543e+00
|
|
595
|
+
3.401222400000001e-03 -3.689136069148731e-01
|
|
596
|
+
#BASIS SET: (11s) -> [1s]
|
|
597
|
+
Ba S
|
|
598
|
+
4.335958657969762e+02 -5.470302566258738e+00
|
|
599
|
+
1.338258845052396e+02 1.042131864098337e+00
|
|
600
|
+
4.130428534112331e+01 -1.248509864450534e+01
|
|
601
|
+
1.274823621639609e+01 -6.525696987682750e+00
|
|
602
|
+
3.934640807529656e+00 -1.281880705952790e+01
|
|
603
|
+
1.214395310965943e+00 -1.027430654186901e+01
|
|
604
|
+
3.748133675820811e-01 -4.852098822178959e+00
|
|
605
|
+
1.156831381426176e-01 -3.592710944498322e+00
|
|
606
|
+
3.570467226624002e-02 6.964375078778176e-01
|
|
607
|
+
1.101996057600000e-02 -1.577736927398746e+00
|
|
608
|
+
3.401222400000001e-03 -1.418108780563898e-01
|
|
609
|
+
#BASIS SET: (10s) -> [1s]
|
|
610
|
+
La S
|
|
611
|
+
4.335958657969762e+02 -5.623998893165094e+00
|
|
612
|
+
1.338258845052396e+02 1.044928678598808e+00
|
|
613
|
+
4.130428534112331e+01 -1.285295812655750e+01
|
|
614
|
+
1.274823621639609e+01 -6.292908170009468e+00
|
|
615
|
+
3.934640807529656e+00 -1.350237764208578e+01
|
|
616
|
+
1.214395310965943e+00 -9.648071087147400e+00
|
|
617
|
+
3.748133675820811e-01 -5.472491146547327e+00
|
|
618
|
+
1.156831381426176e-01 -3.526116956090846e+00
|
|
619
|
+
3.570467226624002e-02 5.614236491510383e-01
|
|
620
|
+
1.101996057600000e-02 -1.687430306146439e+00
|
|
621
|
+
#BASIS SET: (10s) -> [1s]
|
|
622
|
+
Ce S
|
|
623
|
+
4.335958657969762e+02 -5.788205311895581e+00
|
|
624
|
+
1.338258845052396e+02 1.077045610627465e+00
|
|
625
|
+
4.130428534112331e+01 -1.325019730870554e+01
|
|
626
|
+
1.274823621639609e+01 -5.941091001313907e+00
|
|
627
|
+
3.934640807529656e+00 -1.436191187291115e+01
|
|
628
|
+
1.214395310965943e+00 -9.612324414309114e+00
|
|
629
|
+
3.748133675820811e-01 -5.716701333334640e+00
|
|
630
|
+
1.156831381426176e-01 -3.234329510351017e+00
|
|
631
|
+
3.570467226624002e-02 4.545406947927404e-01
|
|
632
|
+
1.101996057600000e-02 -1.626825552599257e+00
|
|
633
|
+
#BASIS SET: (11s) -> [1s]
|
|
634
|
+
Pr S
|
|
635
|
+
4.335958657969762e+02 -5.964467001460264e+00
|
|
636
|
+
1.338258845052396e+02 1.144461026644422e+00
|
|
637
|
+
4.130428534112331e+01 -1.368830873761908e+01
|
|
638
|
+
1.274823621639609e+01 -5.462093700683909e+00
|
|
639
|
+
3.934640807529656e+00 -1.544663597861290e+01
|
|
640
|
+
1.214395310965943e+00 -1.001926420751988e+01
|
|
641
|
+
3.748133675820811e-01 -5.622807523643132e+00
|
|
642
|
+
1.156831381426176e-01 -2.816789752245313e+00
|
|
643
|
+
3.570467226624002e-02 4.651056548700581e-01
|
|
644
|
+
1.101996057600000e-02 -1.485668482680921e+00
|
|
645
|
+
3.401222400000001e-03 -1.035312970490736e-01
|
|
646
|
+
#BASIS SET: (10s) -> [1s]
|
|
647
|
+
Nd S
|
|
648
|
+
4.335958657969762e+02 -6.087132916294195e+00
|
|
649
|
+
1.338258845052396e+02 1.020459760016820e+00
|
|
650
|
+
4.130428534112331e+01 -1.379654540756746e+01
|
|
651
|
+
1.274823621639609e+01 -5.456111495102959e+00
|
|
652
|
+
3.934640807529656e+00 -1.608503664765158e+01
|
|
653
|
+
1.214395310965943e+00 -1.026555993210059e+01
|
|
654
|
+
3.748133675820811e-01 -5.380254381609120e+00
|
|
655
|
+
1.156831381426176e-01 -3.019403733703257e+00
|
|
656
|
+
3.570467226624002e-02 8.176137157338417e-01
|
|
657
|
+
1.101996057600000e-02 -1.748028961721502e+00
|
|
658
|
+
#BASIS SET: (10s) -> [1s]
|
|
659
|
+
Pm S
|
|
660
|
+
4.335958657969762e+02 -6.226216723928360e+00
|
|
661
|
+
1.338258845052396e+02 9.433194548328174e-01
|
|
662
|
+
4.130428534112331e+01 -1.397936350092277e+01
|
|
663
|
+
1.274823621639609e+01 -5.325792018233187e+00
|
|
664
|
+
3.934640807529656e+00 -1.698825362270145e+01
|
|
665
|
+
1.214395310965943e+00 -1.015986874360169e+01
|
|
666
|
+
3.748133675820811e-01 -5.511723125006029e+00
|
|
667
|
+
1.156831381426176e-01 -2.775010092522280e+00
|
|
668
|
+
3.570467226624002e-02 7.188043852347619e-01
|
|
669
|
+
1.101996057600000e-02 -1.695896013151810e+00
|
|
670
|
+
#BASIS SET: (10s) -> [1s]
|
|
671
|
+
Sm S
|
|
672
|
+
4.335958657969762e+02 -6.357107044081204e+00
|
|
673
|
+
1.338258845052396e+02 8.296732675789826e-01
|
|
674
|
+
4.130428534112331e+01 -1.408609323476048e+01
|
|
675
|
+
1.274823621639609e+01 -5.290717873074755e+00
|
|
676
|
+
3.934640807529656e+00 -1.786944714816855e+01
|
|
677
|
+
1.214395310965943e+00 -1.004340764757217e+01
|
|
678
|
+
3.748133675820811e-01 -5.613783292476000e+00
|
|
679
|
+
1.156831381426176e-01 -2.547892943308398e+00
|
|
680
|
+
3.570467226624002e-02 6.251293035797971e-01
|
|
681
|
+
1.101996057600000e-02 -1.646353387717227e+00
|
|
682
|
+
#BASIS SET: (10s) -> [1s]
|
|
683
|
+
Eu S
|
|
684
|
+
4.335958657969762e+02 -6.480717840249781e+00
|
|
685
|
+
1.338258845052396e+02 6.823581202024798e-01
|
|
686
|
+
4.130428534112331e+01 -1.411989728769186e+01
|
|
687
|
+
1.274823621639609e+01 -5.353555256289837e+00
|
|
688
|
+
3.934640807529656e+00 -1.871988981787581e+01
|
|
689
|
+
1.214395310965943e+00 -9.916654229185951e+00
|
|
690
|
+
3.748133675820811e-01 -5.692125711237168e+00
|
|
691
|
+
1.156831381426176e-01 -2.336578953770186e+00
|
|
692
|
+
3.570467226624002e-02 5.360636609748326e-01
|
|
693
|
+
1.101996057600000e-02 -1.599002684876723e+00
|
|
694
|
+
#BASIS SET: (10s) -> [1s]
|
|
695
|
+
Gd S
|
|
696
|
+
4.335958657969762e+02 -6.598053398226511e+00
|
|
697
|
+
1.338258845052396e+02 5.046490246422763e-01
|
|
698
|
+
4.130428534112331e+01 -1.408495789282097e+01
|
|
699
|
+
1.274823621639609e+01 -5.515270705021976e+00
|
|
700
|
+
3.934640807529656e+00 -1.953213511930880e+01
|
|
701
|
+
1.214395310965943e+00 -9.781287992755097e+00
|
|
702
|
+
3.748133675820811e-01 -5.750771671362600e+00
|
|
703
|
+
1.156831381426176e-01 -2.139872315723551e+00
|
|
704
|
+
3.570467226624002e-02 4.512853237688432e-01
|
|
705
|
+
1.101996057600000e-02 -1.553585253191613e+00
|
|
706
|
+
#BASIS SET: (10s) -> [1s]
|
|
707
|
+
Tb S
|
|
708
|
+
4.335958657969762e+02 -6.710255870811693e+00
|
|
709
|
+
1.338258845052396e+02 3.002626797151606e-01
|
|
710
|
+
4.130428534112331e+01 -1.398638941113313e+01
|
|
711
|
+
1.274823621639609e+01 -5.775255732372898e+00
|
|
712
|
+
3.934640807529656e+00 -2.030006827559555e+01
|
|
713
|
+
1.214395310965943e+00 -9.639535134472681e+00
|
|
714
|
+
3.748133675820811e-01 -5.792661590161515e+00
|
|
715
|
+
1.156831381426176e-01 -1.956736576567891e+00
|
|
716
|
+
3.570467226624002e-02 3.705349594838481e-01
|
|
717
|
+
1.101996057600000e-02 -1.509895048083649e+00
|
|
718
|
+
#BASIS SET: (11s) -> [1s]
|
|
719
|
+
Dy S
|
|
720
|
+
1.404850605182203e+03 -2.569717305196605e+00
|
|
721
|
+
4.335958657969762e+02 -1.295664948593185e+00
|
|
722
|
+
1.338258845052396e+02 -4.742669167684653e+00
|
|
723
|
+
4.130428534112331e+01 -1.101858407088002e+01
|
|
724
|
+
1.274823621639609e+01 -7.526488408198929e+00
|
|
725
|
+
3.934640807529656e+00 -2.036991933805621e+01
|
|
726
|
+
1.214395310965943e+00 -9.786062233728444e+00
|
|
727
|
+
3.748133675820811e-01 -5.692982175170982e+00
|
|
728
|
+
1.156831381426176e-01 -1.837326500964082e+00
|
|
729
|
+
3.570467226624002e-02 3.103682939358805e-01
|
|
730
|
+
1.101996057600000e-02 -1.470954145462770e+00
|
|
731
|
+
#BASIS SET: (11s) -> [1s]
|
|
732
|
+
Ho S
|
|
733
|
+
1.404850605182203e+03 -2.724841108101941e+00
|
|
734
|
+
4.335958657969762e+02 -1.067850532599550e+00
|
|
735
|
+
1.338258845052396e+02 -5.278929038748174e+00
|
|
736
|
+
4.130428534112331e+01 -1.064114798051742e+01
|
|
737
|
+
1.274823621639609e+01 -8.060138916989672e+00
|
|
738
|
+
3.934640807529656e+00 -2.099680309884207e+01
|
|
739
|
+
1.214395310965943e+00 -9.656367896732263e+00
|
|
740
|
+
3.748133675820811e-01 -5.699683691043901e+00
|
|
741
|
+
1.156831381426176e-01 -1.681892217826316e+00
|
|
742
|
+
3.570467226624002e-02 2.381359356108987e-01
|
|
743
|
+
1.101996057600000e-02 -1.430481454209598e+00
|
|
744
|
+
#BASIS SET: (11s) -> [1s]
|
|
745
|
+
Er S
|
|
746
|
+
1.404850605182203e+03 -2.883786018093701e+00
|
|
747
|
+
4.335958657969762e+02 -8.303956341369485e-01
|
|
748
|
+
1.338258845052396e+02 -5.836508477084863e+00
|
|
749
|
+
4.130428534112331e+01 -1.021501310176245e+01
|
|
750
|
+
1.274823621639609e+01 -8.684890048905800e+00
|
|
751
|
+
3.934640807529656e+00 -2.156748881464955e+01
|
|
752
|
+
1.214395310965943e+00 -9.527689368107531e+00
|
|
753
|
+
3.748133675820811e-01 -5.694540751415843e+00
|
|
754
|
+
1.156831381426176e-01 -1.537784114836541e+00
|
|
755
|
+
3.570467226624002e-02 1.694617653329260e-01
|
|
756
|
+
1.101996057600000e-02 -1.391365436339697e+00
|
|
757
|
+
#BASIS SET: (11s) -> [1s]
|
|
758
|
+
Tm S
|
|
759
|
+
1.404850605182203e+03 -3.045594617306961e+00
|
|
760
|
+
4.335958657969762e+02 -5.866622187713801e-01
|
|
761
|
+
1.338258845052396e+02 -6.409193942206912e+00
|
|
762
|
+
4.130428534112331e+01 -9.748398294337676e+00
|
|
763
|
+
1.274823621639609e+01 -9.395253200433217e+00
|
|
764
|
+
3.934640807529656e+00 -2.208072915768935e+01
|
|
765
|
+
1.214395310965943e+00 -9.401853666327952e+00
|
|
766
|
+
3.748133675820811e-01 -5.678654167850254e+00
|
|
767
|
+
1.156831381426176e-01 -1.404342995812840e+00
|
|
768
|
+
3.570467226624002e-02 1.041819967867923e-01
|
|
769
|
+
1.101996057600000e-02 -1.353499736050253e+00
|
|
770
|
+
#BASIS SET: (11s) -> [1s]
|
|
771
|
+
Yb S
|
|
772
|
+
1.404850605182203e+03 -3.209284804072468e+00
|
|
773
|
+
4.335958657969762e+02 -3.399935247107351e-01
|
|
774
|
+
1.338258845052396e+02 -6.990817738798796e+00
|
|
775
|
+
4.130428534112331e+01 -9.249662397764041e+00
|
|
776
|
+
1.274823621639609e+01 -1.018511546437367e+01
|
|
777
|
+
3.934640807529656e+00 -2.253616368548683e+01
|
|
778
|
+
1.214395310965943e+00 -9.280400581144931e+00
|
|
779
|
+
3.748133675820811e-01 -5.652932337383390e+00
|
|
780
|
+
1.156831381426176e-01 -1.280990837627542e+00
|
|
781
|
+
3.570467226624002e-02 4.217379414967581e-02
|
|
782
|
+
1.101996057600000e-02 -1.316812422787280e+00
|
|
783
|
+
#BASIS SET: (11s) -> [1s]
|
|
784
|
+
Lu S
|
|
785
|
+
1.404850605182203e+03 -3.381807297884734e+00
|
|
786
|
+
4.335958657969762e+02 -6.709056414911174e-02
|
|
787
|
+
1.338258845052396e+02 -7.629819505367777e+00
|
|
788
|
+
4.130428534112331e+01 -8.652102721105621e+00
|
|
789
|
+
1.274823621639609e+01 -1.120299804269598e+01
|
|
790
|
+
3.934640807529656e+00 -2.270600347491199e+01
|
|
791
|
+
1.214395310965943e+00 -8.744974709501548e+00
|
|
792
|
+
3.748133675820811e-01 -5.995182032298544e+00
|
|
793
|
+
1.156831381426176e-01 -1.030964569363277e+00
|
|
794
|
+
3.570467226624002e-02 -5.191249385102310e-01
|
|
795
|
+
1.101996057600000e-02 -1.069932144211180e+00
|
|
796
|
+
#BASIS SET: (11s) -> [1s]
|
|
797
|
+
Hf S
|
|
798
|
+
1.404850605182203e+03 -3.563738932677211e+00
|
|
799
|
+
4.335958657969762e+02 2.347642616950907e-01
|
|
800
|
+
1.338258845052396e+02 -8.327646563717281e+00
|
|
801
|
+
4.130428534112331e+01 -7.948146505128534e+00
|
|
802
|
+
1.274823621639609e+01 -1.244030249877687e+01
|
|
803
|
+
3.934640807529656e+00 -2.251118681024309e+01
|
|
804
|
+
1.214395310965943e+00 -8.467217177036218e+00
|
|
805
|
+
3.748133675820811e-01 -6.342317316501067e+00
|
|
806
|
+
1.156831381426176e-01 -9.338161668874818e-01
|
|
807
|
+
3.570467226624002e-02 -8.194270331277949e-01
|
|
808
|
+
1.101996057600000e-02 -8.809652575995415e-01
|
|
809
|
+
#BASIS SET: (11s) -> [1s]
|
|
810
|
+
Ta S
|
|
811
|
+
1.404850605182203e+03 -3.745879934788377e+00
|
|
812
|
+
4.335958657969762e+02 5.340960631801863e-01
|
|
813
|
+
1.338258845052396e+02 -9.027040697168559e+00
|
|
814
|
+
4.130428534112331e+01 -7.220421855206951e+00
|
|
815
|
+
1.274823621639609e+01 -1.378780035771342e+01
|
|
816
|
+
3.934640807529656e+00 -2.206672244064612e+01
|
|
817
|
+
1.214395310965943e+00 -8.405188564422133e+00
|
|
818
|
+
3.748133675820811e-01 -6.676897979788919e+00
|
|
819
|
+
1.156831381426176e-01 -8.836805286846356e-01
|
|
820
|
+
3.570467226624002e-02 -9.724022049826999e-01
|
|
821
|
+
1.101996057600000e-02 -7.480614997783732e-01
|
|
822
|
+
#BASIS SET: (11s) -> [1s]
|
|
823
|
+
W S
|
|
824
|
+
1.404850605182203e+03 -3.923411937623086e+00
|
|
825
|
+
4.335958657969762e+02 8.143905657416326e-01
|
|
826
|
+
1.338258845052396e+02 -9.697575414436869e+00
|
|
827
|
+
4.130428534112331e+01 -6.514207687541784e+00
|
|
828
|
+
1.274823621639609e+01 -1.518333921405429e+01
|
|
829
|
+
3.934640807529656e+00 -2.143742400467454e+01
|
|
830
|
+
1.214395310965943e+00 -8.539006830742437e+00
|
|
831
|
+
3.748133675820811e-01 -6.991270089272803e+00
|
|
832
|
+
1.156831381426176e-01 -8.221443561615160e-01
|
|
833
|
+
3.570467226624002e-02 -1.058005732865695e+00
|
|
834
|
+
1.101996057600000e-02 -6.480052983686164e-01
|
|
835
|
+
#BASIS SET: (11s) -> [1s]
|
|
836
|
+
Re S
|
|
837
|
+
1.404850605182203e+03 -4.093714157074487e+00
|
|
838
|
+
4.335958657969762e+02 1.066500899221865e+00
|
|
839
|
+
1.338258845052396e+02 -1.032191590128059e+01
|
|
840
|
+
4.130428534112331e+01 -5.856644928404421e+00
|
|
841
|
+
1.274823621639609e+01 -1.658711246502207e+01
|
|
842
|
+
3.934640807529656e+00 -2.066509457765642e+01
|
|
843
|
+
1.214395310965943e+00 -8.864842776929436e+00
|
|
844
|
+
3.748133675820811e-01 -7.256255138372580e+00
|
|
845
|
+
1.156831381426176e-01 -7.424953901736444e-01
|
|
846
|
+
3.570467226624002e-02 -1.109487768378585e+00
|
|
847
|
+
1.101996057600000e-02 -5.689377959296280e-01
|
|
848
|
+
#BASIS SET: (11s) -> [1s]
|
|
849
|
+
Os S
|
|
850
|
+
1.404850605182203e+03 -4.254678135430709e+00
|
|
851
|
+
4.335958657969762e+02 1.283041482995031e+00
|
|
852
|
+
1.338258845052396e+02 -1.088587266290415e+01
|
|
853
|
+
4.130428534112331e+01 -5.270645916978538e+00
|
|
854
|
+
1.274823621639609e+01 -1.796385030558304e+01
|
|
855
|
+
3.934640807529656e+00 -1.978991315038729e+01
|
|
856
|
+
1.214395310965943e+00 -9.372547567661968e+00
|
|
857
|
+
3.748133675820811e-01 -7.447139845422498e+00
|
|
858
|
+
1.156831381426176e-01 -6.525740208653588e-01
|
|
859
|
+
3.570467226624002e-02 -1.141462382965983e+00
|
|
860
|
+
1.101996057600000e-02 -5.043574947954994e-01
|
|
861
|
+
#BASIS SET: (11s) -> [1s]
|
|
862
|
+
Ir S
|
|
863
|
+
1.404850605182203e+03 -4.404480654924669e+00
|
|
864
|
+
4.335958657969762e+02 1.457513879344333e+00
|
|
865
|
+
1.338258845052396e+02 -1.137678460829193e+01
|
|
866
|
+
4.130428534112331e+01 -4.777130516966281e+00
|
|
867
|
+
1.274823621639609e+01 -1.928005578405282e+01
|
|
868
|
+
3.934640807529656e+00 -1.885336633565748e+01
|
|
869
|
+
1.214395310965943e+00 -1.004317022040050e+01
|
|
870
|
+
3.748133675820811e-01 -7.548927749045106e+00
|
|
871
|
+
1.156831381426176e-01 -5.626318987378909e-01
|
|
872
|
+
3.570467226624002e-02 -1.160545918331081e+00
|
|
873
|
+
1.101996057600000e-02 -4.504201929365763e-01
|
|
874
|
+
#BASIS SET: (11s) -> [1s]
|
|
875
|
+
Pt S
|
|
876
|
+
1.404850605182203e+03 -4.541540794303387e+00
|
|
877
|
+
4.335958657969762e+02 1.584341007601324e+00
|
|
878
|
+
1.338258845052396e+02 -1.178370160287886e+01
|
|
879
|
+
4.130428534112331e+01 -4.394662740247441e+00
|
|
880
|
+
1.274823621639609e+01 -2.050467061428208e+01
|
|
881
|
+
3.934640807529656e+00 -1.789698406376556e+01
|
|
882
|
+
1.214395310965943e+00 -1.085111143866743e+01
|
|
883
|
+
3.748133675820811e-01 -7.555771932793505e+00
|
|
884
|
+
1.156831381426176e-01 -4.813868419478240e-01
|
|
885
|
+
3.570467226624002e-02 -1.169792116928875e+00
|
|
886
|
+
1.101996057600000e-02 -4.047188617863640e-01
|
|
887
|
+
#BASIS SET: (11s) -> [1s]
|
|
888
|
+
Au S
|
|
889
|
+
1.404850605182203e+03 -4.664666950305900e+00
|
|
890
|
+
4.335958657969762e+02 1.659209577923320e+00
|
|
891
|
+
1.338258845052396e+02 -1.209791084626340e+01
|
|
892
|
+
4.130428534112331e+01 -4.138691235864826e+00
|
|
893
|
+
1.274823621639609e+01 -2.161017886915215e+01
|
|
894
|
+
3.934640807529656e+00 -1.696051842512679e+01
|
|
895
|
+
1.214395310965943e+00 -1.176690103750661e+01
|
|
896
|
+
3.748133675820811e-01 -7.469021134624199e+00
|
|
897
|
+
1.156831381426176e-01 -4.149523868654796e-01
|
|
898
|
+
3.570467226624002e-02 -1.170745258283205e+00
|
|
899
|
+
1.101996057600000e-02 -3.656234339307503e-01
|
|
900
|
+
#BASIS SET: (11s) -> [1s]
|
|
901
|
+
Hg S
|
|
902
|
+
1.404850605182203e+03 -4.773070124869946e+00
|
|
903
|
+
4.335958657969762e+02 1.679218691591814e+00
|
|
904
|
+
1.338258845052396e+02 -1.231327667486767e+01
|
|
905
|
+
4.130428534112331e+01 -4.020993661259126e+00
|
|
906
|
+
1.274823621639609e+01 -2.257350224952097e+01
|
|
907
|
+
3.934640807529656e+00 -1.608041244687047e+01
|
|
908
|
+
1.214395310965943e+00 -1.275963488225898e+01
|
|
909
|
+
3.748133675820811e-01 -7.295116706518456e+00
|
|
910
|
+
1.156831381426176e-01 -3.669020762554283e-01
|
|
911
|
+
3.570467226624002e-02 -1.164340129419088e+00
|
|
912
|
+
1.101996057600000e-02 -3.319697397516848e-01
|
|
913
|
+
#BASIS SET: (11s) -> [1s]
|
|
914
|
+
Tl S
|
|
915
|
+
1.404850605182203e+03 -4.877768399712863e+00
|
|
916
|
+
4.335958657969762e+02 1.679046993809607e+00
|
|
917
|
+
1.338258845052396e+02 -1.248519514530926e+01
|
|
918
|
+
4.130428534112331e+01 -3.979084021877497e+00
|
|
919
|
+
1.274823621639609e+01 -2.342156557178532e+01
|
|
920
|
+
3.934640807529656e+00 -1.536322956836375e+01
|
|
921
|
+
1.214395310965943e+00 -1.371022728382377e+01
|
|
922
|
+
3.748133675820811e-01 -6.056762744050502e+00
|
|
923
|
+
1.156831381426176e-01 -1.770614499691874e+00
|
|
924
|
+
3.570467226624002e-02 -7.549026354445232e-02
|
|
925
|
+
1.101996057600000e-02 -9.391094956503139e-01
|
|
926
|
+
#BASIS SET: (11s) -> [1s]
|
|
927
|
+
Pb S
|
|
928
|
+
1.404850605182203e+03 -4.917180778104921e+00
|
|
929
|
+
4.335958657969762e+02 1.451904780169571e+00
|
|
930
|
+
1.338258845052396e+02 -1.224725893481809e+01
|
|
931
|
+
4.130428534112331e+01 -4.525269603574998e+00
|
|
932
|
+
1.274823621639609e+01 -2.350781408447074e+01
|
|
933
|
+
3.934640807529656e+00 -1.559333600996615e+01
|
|
934
|
+
1.214395310965943e+00 -1.339694690922261e+01
|
|
935
|
+
3.748133675820811e-01 -6.411533922644594e+00
|
|
936
|
+
1.156831381426176e-01 -1.450324845605792e+00
|
|
937
|
+
3.570467226624002e-02 -6.361612111322756e-01
|
|
938
|
+
1.101996057600000e-02 -7.660784806294032e-01
|
|
939
|
+
#BASIS SET: (11s) -> [1s]
|
|
940
|
+
Bi S
|
|
941
|
+
1.404850605182203e+03 -4.968622477413419e+00
|
|
942
|
+
4.335958657969762e+02 1.259018887529237e+00
|
|
943
|
+
1.338258845052396e+02 -1.206574282486690e+01
|
|
944
|
+
4.130428534112331e+01 -5.000678935473843e+00
|
|
945
|
+
1.274823621639609e+01 -2.368872131579701e+01
|
|
946
|
+
3.934640807529656e+00 -1.567904169251415e+01
|
|
947
|
+
1.214395310965943e+00 -1.320724536962734e+01
|
|
948
|
+
3.748133675820811e-01 -6.653098065929953e+00
|
|
949
|
+
1.156831381426176e-01 -1.393654565243196e+00
|
|
950
|
+
3.570467226624002e-02 -1.012017144887068e+00
|
|
951
|
+
1.101996057600000e-02 -5.901964957763539e-01
|
|
952
|
+
#BASIS SET: (11s) -> [1s]
|
|
953
|
+
Po S
|
|
954
|
+
1.404850605182203e+03 -5.025495848280684e+00
|
|
955
|
+
4.335958657969762e+02 1.078053762248601e+00
|
|
956
|
+
1.338258845052396e+02 -1.190068892881391e+01
|
|
957
|
+
4.130428534112331e+01 -5.461948075702821e+00
|
|
958
|
+
1.274823621639609e+01 -2.389107122900896e+01
|
|
959
|
+
3.934640807529656e+00 -1.570575280663616e+01
|
|
960
|
+
1.214395310965943e+00 -1.304722244933873e+01
|
|
961
|
+
3.748133675820811e-01 -6.913442315119028e+00
|
|
962
|
+
1.156831381426176e-01 -1.459746316048040e+00
|
|
963
|
+
3.570467226624002e-02 -1.226515219120301e+00
|
|
964
|
+
1.101996057600000e-02 -4.461705741799733e-01
|
|
965
|
+
#BASIS SET: (11s) -> [1s]
|
|
966
|
+
At S
|
|
967
|
+
1.404850605182203e+03 -5.086314123838747e+00
|
|
968
|
+
4.335958657969762e+02 9.039422820205800e-01
|
|
969
|
+
1.338258845052396e+02 -1.174288966209861e+01
|
|
970
|
+
4.130428534112331e+01 -5.922625682964281e+00
|
|
971
|
+
1.274823621639609e+01 -2.409611955240689e+01
|
|
972
|
+
3.934640807529656e+00 -1.569460162451287e+01
|
|
973
|
+
1.214395310965943e+00 -1.289509681758136e+01
|
|
974
|
+
3.748133675820811e-01 -7.250158841849043e+00
|
|
975
|
+
1.156831381426176e-01 -1.546001861728655e+00
|
|
976
|
+
3.570467226624002e-02 -1.338219835825839e+00
|
|
977
|
+
1.101996057600000e-02 -3.319142792142884e-01
|
|
978
|
+
#BASIS SET: (11s) -> [1s]
|
|
979
|
+
Rn S
|
|
980
|
+
1.404850605182203e+03 -5.152077468303446e+00
|
|
981
|
+
4.335958657969762e+02 7.401751070283353e-01
|
|
982
|
+
1.338258845052396e+02 -1.159851378439635e+01
|
|
983
|
+
4.130428534112331e+01 -6.374523984479310e+00
|
|
984
|
+
1.274823621639609e+01 -2.431307896216458e+01
|
|
985
|
+
3.934640807529656e+00 -1.563243489823071e+01
|
|
986
|
+
1.214395310965943e+00 -1.277205208705709e+01
|
|
987
|
+
3.748133675820811e-01 -7.664696899446426e+00
|
|
988
|
+
1.156831381426176e-01 -1.602541693599051e+00
|
|
989
|
+
3.570467226624002e-02 -1.389207585677468e+00
|
|
990
|
+
1.101996057600000e-02 -2.410477436739029e-01
|
|
991
|
+
#BASIS SET: (12s) -> [1s]
|
|
992
|
+
Fr S
|
|
993
|
+
1.404850605182203e+03 -5.306112109782816e+00
|
|
994
|
+
4.335958657969762e+02 8.685085664546932e-01
|
|
995
|
+
1.338258845052396e+02 -1.197189823292138e+01
|
|
996
|
+
4.130428534112331e+01 -6.099186776315037e+00
|
|
997
|
+
1.274823621639609e+01 -2.549746178198257e+01
|
|
998
|
+
3.934640807529656e+00 -1.421642898902792e+01
|
|
999
|
+
1.214395310965943e+00 -1.465164544352592e+01
|
|
1000
|
+
3.748133675820811e-01 -5.158446196612203e+00
|
|
1001
|
+
1.156831381426176e-01 -4.471801665717066e+00
|
|
1002
|
+
3.570467226624002e-02 9.710974724948755e-01
|
|
1003
|
+
1.101996057600000e-02 -1.132183289746081e+00
|
|
1004
|
+
3.401222400000001e-03 -3.344415533185838e-01
|
|
1005
|
+
#BASIS SET: (12s) -> [1s]
|
|
1006
|
+
Ra S
|
|
1007
|
+
1.404850605182203e+03 -5.310323982180876e+00
|
|
1008
|
+
4.335958657969762e+02 4.838990927310078e-01
|
|
1009
|
+
1.338258845052396e+02 -1.142367554686643e+01
|
|
1010
|
+
4.130428534112331e+01 -7.139111832453636e+00
|
|
1011
|
+
1.274823621639609e+01 -2.496688585876109e+01
|
|
1012
|
+
3.934640807529656e+00 -1.493532214588777e+01
|
|
1013
|
+
1.214395310965943e+00 -1.387244761739930e+01
|
|
1014
|
+
3.748133675820811e-01 -5.817211686386145e+00
|
|
1015
|
+
1.156831381426176e-01 -3.919544252521519e+00
|
|
1016
|
+
3.570467226624002e-02 5.761216442369914e-01
|
|
1017
|
+
1.101996057600000e-02 -1.543932907997259e+00
|
|
1018
|
+
3.401222400000001e-03 -1.315649065139723e-01
|
|
1019
|
+
#BASIS SET: (11s) -> [1s]
|
|
1020
|
+
Ac S
|
|
1021
|
+
1.404850605182203e+03 -5.351788936659659e+00
|
|
1022
|
+
4.335958657969762e+02 2.185654941386019e-01
|
|
1023
|
+
1.338258845052396e+02 -1.108142828789278e+01
|
|
1024
|
+
4.130428534112331e+01 -7.907422055606730e+00
|
|
1025
|
+
1.274823621639609e+01 -2.475820207079232e+01
|
|
1026
|
+
3.934640807529656e+00 -1.528738716329099e+01
|
|
1027
|
+
1.214395310965943e+00 -1.338295219927022e+01
|
|
1028
|
+
3.748133675820811e-01 -6.273620123050932e+00
|
|
1029
|
+
1.156831381426176e-01 -3.850385107683906e+00
|
|
1030
|
+
3.570467226624002e-02 2.875696579994838e-01
|
|
1031
|
+
1.101996057600000e-02 -1.612949207890551e+00
|
|
1032
|
+
#BASIS SET: (11s) -> [1s]
|
|
1033
|
+
Th S
|
|
1034
|
+
1.404850605182203e+03 -5.391356131619773e+00
|
|
1035
|
+
4.335958657969762e+02 -5.972213558197836e-02
|
|
1036
|
+
1.338258845052396e+02 -1.071011932310648e+01
|
|
1037
|
+
4.130428534112331e+01 -8.731657995856949e+00
|
|
1038
|
+
1.274823621639609e+01 -2.446097944011126e+01
|
|
1039
|
+
3.934640807529656e+00 -1.574545985114673e+01
|
|
1040
|
+
1.214395310965943e+00 -1.268593576900821e+01
|
|
1041
|
+
3.748133675820811e-01 -7.104910028880113e+00
|
|
1042
|
+
1.156831381426176e-01 -3.529602707698359e+00
|
|
1043
|
+
3.570467226624002e-02 -2.393048803050988e-01
|
|
1044
|
+
1.101996057600000e-02 -1.340951736685042e+00
|
|
1045
|
+
#BASIS SET: (11s) -> [1s]
|
|
1046
|
+
Pa S
|
|
1047
|
+
1.404850605182203e+03 -5.469273169162534e+00
|
|
1048
|
+
4.335958657969762e+02 -2.145879455965769e-01
|
|
1049
|
+
1.338258845052396e+02 -1.054013338789082e+01
|
|
1050
|
+
4.130428534112331e+01 -9.272570451845240e+00
|
|
1051
|
+
1.274823621639609e+01 -2.466340438246698e+01
|
|
1052
|
+
3.934640807529656e+00 -1.507597878420347e+01
|
|
1053
|
+
1.214395310965943e+00 -1.406662872957531e+01
|
|
1054
|
+
3.748133675820811e-01 -6.956055683345767e+00
|
|
1055
|
+
1.156831381426176e-01 -3.364651102137941e+00
|
|
1056
|
+
3.570467226624002e-02 7.991364074587182e-02
|
|
1057
|
+
1.101996057600000e-02 -1.456630004521230e+00
|
|
1058
|
+
#BASIS SET: (11s) -> [1s]
|
|
1059
|
+
U S
|
|
1060
|
+
1.404850605182203e+03 -5.528496493818693e+00
|
|
1061
|
+
4.335958657969762e+02 -4.398080507926352e-01
|
|
1062
|
+
1.338258845052396e+02 -1.024022908545157e+01
|
|
1063
|
+
4.130428534112331e+01 -1.002731365152431e+01
|
|
1064
|
+
1.274823621639609e+01 -2.449983754930872e+01
|
|
1065
|
+
3.934640807529656e+00 -1.502302059243084e+01
|
|
1066
|
+
1.214395310965943e+00 -1.459513981374403e+01
|
|
1067
|
+
3.748133675820811e-01 -7.111773485728918e+00
|
|
1068
|
+
1.156831381426176e-01 -3.143661315139980e+00
|
|
1069
|
+
3.570467226624002e-02 9.804661945054249e-03
|
|
1070
|
+
1.101996057600000e-02 -1.400524624005357e+00
|
|
1071
|
+
#BASIS SET: (11s) -> [1s]
|
|
1072
|
+
Np S
|
|
1073
|
+
1.404850605182203e+03 -5.587692641067520e+00
|
|
1074
|
+
4.335958657969762e+02 -6.723811534102424e-01
|
|
1075
|
+
1.338258845052396e+02 -9.917596511033480e+00
|
|
1076
|
+
4.130428534112331e+01 -1.083759261687374e+01
|
|
1077
|
+
1.274823621639609e+01 -2.423725593772542e+01
|
|
1078
|
+
3.934640807529656e+00 -1.505843635827478e+01
|
|
1079
|
+
1.214395310965943e+00 -1.517015216393702e+01
|
|
1080
|
+
3.748133675820811e-01 -7.174079033520684e+00
|
|
1081
|
+
1.156831381426176e-01 -2.941107167183873e+00
|
|
1082
|
+
3.570467226624002e-02 -5.297843554853898e-02
|
|
1083
|
+
1.101996057600000e-02 -1.350727981424711e+00
|
|
1084
|
+
#BASIS SET: (11s) -> [1s]
|
|
1085
|
+
Pu S
|
|
1086
|
+
1.404850605182203e+03 -5.666140973763049e+00
|
|
1087
|
+
4.335958657969762e+02 -8.462462432980828e-01
|
|
1088
|
+
1.338258845052396e+02 -9.685129689511086e+00
|
|
1089
|
+
4.130428534112331e+01 -1.154342390553938e+01
|
|
1090
|
+
1.274823621639609e+01 -2.412591633803822e+01
|
|
1091
|
+
3.934640807529656e+00 -1.469507524657092e+01
|
|
1092
|
+
1.214395310965943e+00 -1.666190050942896e+01
|
|
1093
|
+
3.748133675820811e-01 -6.700515585907851e+00
|
|
1094
|
+
1.156831381426176e-01 -2.999711720693085e+00
|
|
1095
|
+
3.570467226624002e-02 4.217429377431472e-01
|
|
1096
|
+
1.101996057600000e-02 -1.497682724992501e+00
|
|
1097
|
+
#BASIS SET: (11s) -> [1s]
|
|
1098
|
+
Am S
|
|
1099
|
+
1.404850605182203e+03 -5.724753138541814e+00
|
|
1100
|
+
4.335958657969762e+02 -1.094936820227304e+00
|
|
1101
|
+
1.338258845052396e+02 -9.314383037126390e+00
|
|
1102
|
+
4.130428534112331e+01 -1.247352080488781e+01
|
|
1103
|
+
1.274823621639609e+01 -2.363346590583387e+01
|
|
1104
|
+
3.934640807529656e+00 -1.498698491109826e+01
|
|
1105
|
+
1.214395310965943e+00 -1.723144012736520e+01
|
|
1106
|
+
3.748133675820811e-01 -6.625384869090340e+00
|
|
1107
|
+
1.156831381426176e-01 -2.828044183412203e+00
|
|
1108
|
+
3.570467226624002e-02 3.689326272724429e-01
|
|
1109
|
+
1.101996057600000e-02 -1.456018829689242e+00
|
|
1110
|
+
#BASIS SET: (12s) -> [1s]
|
|
1111
|
+
Cm S
|
|
1112
|
+
4.551715960790338e+03 -2.879710013689873e+00
|
|
1113
|
+
1.404850605182203e+03 4.039208431349834e-01
|
|
1114
|
+
4.335958657969762e+02 -6.741254356173158e+00
|
|
1115
|
+
1.338258845052396e+02 -5.782454764674185e+00
|
|
1116
|
+
4.130428534112331e+01 -1.500794440331811e+01
|
|
1117
|
+
1.274823621639609e+01 -2.231629489838087e+01
|
|
1118
|
+
3.934640807529656e+00 -1.573858791013481e+01
|
|
1119
|
+
1.214395310965943e+00 -1.761184274811239e+01
|
|
1120
|
+
3.748133675820811e-01 -6.575284056514647e+00
|
|
1121
|
+
1.156831381426176e-01 -2.644825172643323e+00
|
|
1122
|
+
3.570467226624002e-02 3.084789292797723e-01
|
|
1123
|
+
1.101996057600000e-02 -1.414201448773383e+00
|
|
1124
|
+
#BASIS SET: (12s) -> [1s]
|
|
1125
|
+
Bk S
|
|
1126
|
+
4.551715960790338e+03 -3.029941622598699e+00
|
|
1127
|
+
1.404850605182203e+03 6.624189227004535e-01
|
|
1128
|
+
4.335958657969762e+02 -7.266126806869579e+00
|
|
1129
|
+
1.338258845052396e+02 -5.238721150526544e+00
|
|
1130
|
+
4.130428534112331e+01 -1.608436485339189e+01
|
|
1131
|
+
1.274823621639609e+01 -2.160969037567702e+01
|
|
1132
|
+
3.934640807529656e+00 -1.630089069031237e+01
|
|
1133
|
+
1.214395310965943e+00 -1.807952451745950e+01
|
|
1134
|
+
3.748133675820811e-01 -6.436021721045108e+00
|
|
1135
|
+
1.156831381426176e-01 -2.499010885801908e+00
|
|
1136
|
+
3.570467226624002e-02 2.568714361859747e-01
|
|
1137
|
+
1.101996057600000e-02 -1.374997735203806e+00
|
|
1138
|
+
#BASIS SET: (12s) -> [1s]
|
|
1139
|
+
Cf S
|
|
1140
|
+
4.551715960790338e+03 -3.180157054607434e+00
|
|
1141
|
+
1.404850605182203e+03 9.161477382003795e-01
|
|
1142
|
+
4.335958657969762e+02 -7.781846828132984e+00
|
|
1143
|
+
1.338258845052396e+02 -4.702720720408252e+00
|
|
1144
|
+
4.130428534112331e+01 -1.717612297994492e+01
|
|
1145
|
+
1.274823621639609e+01 -2.083227860973420e+01
|
|
1146
|
+
3.934640807529656e+00 -1.698554094143765e+01
|
|
1147
|
+
1.214395310965943e+00 -1.848420842528139e+01
|
|
1148
|
+
3.748133675820811e-01 -6.278106242840295e+00
|
|
1149
|
+
1.156831381426176e-01 -2.364566796763029e+00
|
|
1150
|
+
3.570467226624002e-02 2.061545388087325e-01
|
|
1151
|
+
1.101996057600000e-02 -1.336753677858951e+00
|
|
1152
|
+
#BASIS SET: (12s) -> [1s]
|
|
1153
|
+
Es S
|
|
1154
|
+
4.551715960790338e+03 -3.329579027462614e+00
|
|
1155
|
+
1.404850605182203e+03 1.162037536843854e+00
|
|
1156
|
+
4.335958657969762e+02 -8.282479740002600e+00
|
|
1157
|
+
1.338258845052396e+02 -4.183499556267634e+00
|
|
1158
|
+
4.130428534112331e+01 -1.827090124317328e+01
|
|
1159
|
+
1.274823621639609e+01 -1.999736313931498e+01
|
|
1160
|
+
3.934640807529656e+00 -1.778621091851528e+01
|
|
1161
|
+
1.214395310965943e+00 -1.881955915298022e+01
|
|
1162
|
+
3.748133675820811e-01 -6.109661927112029e+00
|
|
1163
|
+
1.156831381426176e-01 -2.239654573997541e+00
|
|
1164
|
+
3.570467226624002e-02 1.561062257696904e-01
|
|
1165
|
+
1.101996057600000e-02 -1.299234483787359e+00
|
|
1166
|
+
#BASIS SET: (12s) -> [1s]
|
|
1167
|
+
Fm S
|
|
1168
|
+
4.551715960790338e+03 -3.477216138189078e+00
|
|
1169
|
+
1.404850605182203e+03 1.396882752997044e+00
|
|
1170
|
+
4.335958657969762e+02 -8.762171308953839e+00
|
|
1171
|
+
1.338258845052396e+02 -3.689919505035505e+00
|
|
1172
|
+
4.130428534112331e+01 -1.935647304497252e+01
|
|
1173
|
+
1.274823621639609e+01 -1.911883763079823e+01
|
|
1174
|
+
3.934640807529656e+00 -1.869477489919518e+01
|
|
1175
|
+
1.214395310965943e+00 -1.908188527008315e+01
|
|
1176
|
+
3.748133675820811e-01 -5.937219051844295e+00
|
|
1177
|
+
1.156831381426176e-01 -2.122687811497599e+00
|
|
1178
|
+
3.570467226624002e-02 1.066793517275073e-01
|
|
1179
|
+
1.101996057600000e-02 -1.262377444155163e+00
|
|
1180
|
+
#BASIS SET: (12s) -> [1s]
|
|
1181
|
+
Md S
|
|
1182
|
+
4.551715960790338e+03 -3.622439980555555e+00
|
|
1183
|
+
1.404850605182203e+03 1.618007778924948e+00
|
|
1184
|
+
4.335958657969762e+02 -9.215605103039707e+00
|
|
1185
|
+
1.338258845052396e+02 -3.230304226206499e+00
|
|
1186
|
+
4.130428534112331e+01 -2.042094155185623e+01
|
|
1187
|
+
1.274823621639609e+01 -1.821080947403243e+01
|
|
1188
|
+
3.934640807529656e+00 -1.970176823600195e+01
|
|
1189
|
+
1.214395310965943e+00 -1.926949030889955e+01
|
|
1190
|
+
3.748133675820811e-01 -5.766253448495263e+00
|
|
1191
|
+
1.156831381426176e-01 -2.011991700799626e+00
|
|
1192
|
+
3.570467226624002e-02 5.757406645443552e-02
|
|
1193
|
+
1.101996057600000e-02 -1.225977815492570e+00
|
|
1194
|
+
#BASIS SET: (12s) -> [1s]
|
|
1195
|
+
No S
|
|
1196
|
+
4.551715960790338e+03 -3.764458819095353e+00
|
|
1197
|
+
1.404850605182203e+03 1.822738552349620e+00
|
|
1198
|
+
4.335958657969762e+02 -9.637776504612702e+00
|
|
1199
|
+
1.338258845052396e+02 -2.812455201157718e+00
|
|
1200
|
+
4.130428534112331e+01 -2.145298588830337e+01
|
|
1201
|
+
1.274823621639609e+01 -1.728726925477531e+01
|
|
1202
|
+
3.934640807529656e+00 -2.079685662240809e+01
|
|
1203
|
+
1.214395310965943e+00 -1.938244025582389e+01
|
|
1204
|
+
3.748133675820811e-01 -5.600957235328679e+00
|
|
1205
|
+
1.156831381426176e-01 -1.906251845104634e+00
|
|
1206
|
+
3.570467226624002e-02 8.694190717505990e-03
|
|
1207
|
+
1.101996057600000e-02 -1.189981116457375e+00
|
|
1208
|
+
#BASIS SET: (13s) -> [1s]
|
|
1209
|
+
Lr S
|
|
1210
|
+
4.551715960790338e+03 -3.894887617714403e+00
|
|
1211
|
+
1.404850605182203e+03 1.982254175512935e+00
|
|
1212
|
+
4.335958657969762e+02 -9.977223017660435e+00
|
|
1213
|
+
1.338258845052396e+02 -2.517900763370562e+00
|
|
1214
|
+
4.130428534112331e+01 -2.233275691942254e+01
|
|
1215
|
+
1.274823621639609e+01 -1.647751648398116e+01
|
|
1216
|
+
3.934640807529656e+00 -2.204164513160504e+01
|
|
1217
|
+
1.214395310965943e+00 -1.879124839480210e+01
|
|
1218
|
+
3.748133675820811e-01 -5.641049600515544e+00
|
|
1219
|
+
1.156831381426176e-01 -1.875786506428994e+00
|
|
1220
|
+
3.570467226624002e-02 -4.148078133275703e-01
|
|
1221
|
+
1.101996057600000e-02 -9.863077271429574e-01
|
|
1222
|
+
3.401222400000001e-03 -3.112419954163670e-02
|
|
1223
|
+
#BASIS SET: (12s) -> [1s]
|
|
1224
|
+
Rf S
|
|
1225
|
+
4.551715960790338e+03 -4.014494292795007e+00
|
|
1226
|
+
1.404850605182203e+03 2.099016923937597e+00
|
|
1227
|
+
4.335958657969762e+02 -1.023743107123300e+01
|
|
1228
|
+
1.338258845052396e+02 -2.338458961850847e+00
|
|
1229
|
+
4.130428534112331e+01 -2.307064744165109e+01
|
|
1230
|
+
1.274823621639609e+01 -1.580942145170411e+01
|
|
1231
|
+
3.934640807529656e+00 -2.320638688928011e+01
|
|
1232
|
+
1.214395310965943e+00 -1.806040074857447e+01
|
|
1233
|
+
3.748133675820811e-01 -6.020276717001252e+00
|
|
1234
|
+
1.156831381426176e-01 -1.759147022723482e+00
|
|
1235
|
+
3.570467226624002e-02 -7.402039800690545e-01
|
|
1236
|
+
1.101996057600000e-02 -8.421483470551721e-01
|
|
1237
|
+
#BASIS SET: (12s) -> [1s]
|
|
1238
|
+
Db S
|
|
1239
|
+
4.551715960790338e+03 -4.120801829094262e+00
|
|
1240
|
+
1.404850605182203e+03 2.164802535051422e+00
|
|
1241
|
+
4.335958657969762e+02 -1.040358353569900e+01
|
|
1242
|
+
1.338258845052396e+02 -2.295607726293383e+00
|
|
1243
|
+
4.130428534112331e+01 -2.363605328155973e+01
|
|
1244
|
+
1.274823621639609e+01 -1.533122725573776e+01
|
|
1245
|
+
3.934640807529656e+00 -2.419994176441833e+01
|
|
1246
|
+
1.214395310965943e+00 -1.737355796629708e+01
|
|
1247
|
+
3.748133675820811e-01 -6.503354578719154e+00
|
|
1248
|
+
1.156831381426176e-01 -1.630386069704400e+00
|
|
1249
|
+
3.570467226624002e-02 -1.002995069453391e+00
|
|
1250
|
+
1.101996057600000e-02 -6.672934580749370e-01
|
|
1251
|
+
#BASIS SET: (12s) -> [1s]
|
|
1252
|
+
Sg S
|
|
1253
|
+
4.551715960790338e+03 -4.213727472277697e+00
|
|
1254
|
+
1.404850605182203e+03 2.179011313499359e+00
|
|
1255
|
+
4.335958657969762e+02 -1.047424651443725e+01
|
|
1256
|
+
1.338258845052396e+02 -2.392069934780011e+00
|
|
1257
|
+
4.130428534112331e+01 -2.402302865991078e+01
|
|
1258
|
+
1.274823621639609e+01 -1.505713267475221e+01
|
|
1259
|
+
3.934640807529656e+00 -2.498669052222249e+01
|
|
1260
|
+
1.214395310965943e+00 -1.680677333487984e+01
|
|
1261
|
+
3.748133675820811e-01 -7.004284920276405e+00
|
|
1262
|
+
1.156831381426176e-01 -1.524121127260514e+00
|
|
1263
|
+
3.570467226624002e-02 -1.164283178692131e+00
|
|
1264
|
+
1.101996057600000e-02 -5.326529740100341e-01
|
|
1265
|
+
#BASIS SET: (12s) -> [1s]
|
|
1266
|
+
Bh S
|
|
1267
|
+
4.551715960790338e+03 -4.295587456980002e+00
|
|
1268
|
+
1.404850605182203e+03 2.149102794617647e+00
|
|
1269
|
+
4.335958657969762e+02 -1.046236436154140e+01
|
|
1270
|
+
1.338258845052396e+02 -2.610235796455527e+00
|
|
1271
|
+
4.130428534112331e+01 -2.425220745816478e+01
|
|
1272
|
+
1.274823621639609e+01 -1.496692615307984e+01
|
|
1273
|
+
3.934640807529656e+00 -2.557698784546665e+01
|
|
1274
|
+
1.214395310965943e+00 -1.637357244967279e+01
|
|
1275
|
+
3.748133675820811e-01 -7.508653212498757e+00
|
|
1276
|
+
1.156831381426176e-01 -1.408569823295693e+00
|
|
1277
|
+
3.570467226624002e-02 -1.269117640344120e+00
|
|
1278
|
+
1.101996057600000e-02 -4.248805971180900e-01
|
|
1279
|
+
#BASIS SET: (12s) -> [1s]
|
|
1280
|
+
Hs S
|
|
1281
|
+
4.551715960790338e+03 -4.367872828568352e+00
|
|
1282
|
+
1.404850605182203e+03 2.080442271784705e+00
|
|
1283
|
+
4.335958657969762e+02 -1.037757113947737e+01
|
|
1284
|
+
1.338258845052396e+02 -2.936934038225445e+00
|
|
1285
|
+
4.130428534112331e+01 -2.433888148058031e+01
|
|
1286
|
+
1.274823621639609e+01 -1.504626775603538e+01
|
|
1287
|
+
3.934640807529656e+00 -2.597600865505956e+01
|
|
1288
|
+
1.214395310965943e+00 -1.609170869966329e+01
|
|
1289
|
+
3.748133675820811e-01 -7.990510809304396e+00
|
|
1290
|
+
1.156831381426176e-01 -1.278594125671589e+00
|
|
1291
|
+
3.570467226624002e-02 -1.339817124416186e+00
|
|
1292
|
+
1.101996057600000e-02 -3.362756147828350e-01
|
|
1293
|
+
#BASIS SET: (12s) -> [1s]
|
|
1294
|
+
Mt S
|
|
1295
|
+
4.551715960790338e+03 -4.432555815674050e+00
|
|
1296
|
+
1.404850605182203e+03 1.978978328719677e+00
|
|
1297
|
+
4.335958657969762e+02 -1.022995612399973e+01
|
|
1298
|
+
1.338258845052396e+02 -3.358529122720938e+00
|
|
1299
|
+
4.130428534112331e+01 -2.429896760045085e+01
|
|
1300
|
+
1.274823621639609e+01 -1.527937823790126e+01
|
|
1301
|
+
3.934640807529656e+00 -2.619216654280171e+01
|
|
1302
|
+
1.214395310965943e+00 -1.597358052858181e+01
|
|
1303
|
+
3.748133675820811e-01 -8.424897136912477e+00
|
|
1304
|
+
1.156831381426176e-01 -1.139070805642405e+00
|
|
1305
|
+
3.570467226624002e-02 -1.387821610239371e+00
|
|
1306
|
+
1.101996057600000e-02 -2.620548037950812e-01
|
|
1307
|
+
#BASIS SET: (12s) -> [1s]
|
|
1308
|
+
Ds S
|
|
1309
|
+
4.551715960790338e+03 -4.487406914327266e+00
|
|
1310
|
+
1.404850605182203e+03 1.826022659173759e+00
|
|
1311
|
+
4.335958657969762e+02 -9.983140559583262e+00
|
|
1312
|
+
1.338258845052396e+02 -3.943868631220539e+00
|
|
1313
|
+
4.130428534112331e+01 -2.402554514615622e+01
|
|
1314
|
+
1.274823621639609e+01 -1.577199277106411e+01
|
|
1315
|
+
3.934640807529656e+00 -2.615627064156433e+01
|
|
1316
|
+
1.214395310965943e+00 -1.601875416991970e+01
|
|
1317
|
+
3.748133675820811e-01 -8.629800246733794e+00
|
|
1318
|
+
1.156831381426176e-01 -1.261690719813487e+00
|
|
1319
|
+
3.570467226624002e-02 -1.266608664957857e+00
|
|
1320
|
+
1.101996057600000e-02 -2.809441938331929e-01
|
|
1321
|
+
#BASIS SET: (12s) -> [1s]
|
|
1322
|
+
Rg S
|
|
1323
|
+
4.551715960790338e+03 -4.548346070643447e+00
|
|
1324
|
+
1.404850605182203e+03 1.696583706674573e+00
|
|
1325
|
+
4.335958657969762e+02 -9.776042977377074e+00
|
|
1326
|
+
1.338258845052396e+02 -4.463146929585491e+00
|
|
1327
|
+
4.130428534112331e+01 -2.384702319055214e+01
|
|
1328
|
+
1.274823621639609e+01 -1.618002956824057e+01
|
|
1329
|
+
3.934640807529656e+00 -2.614239732013812e+01
|
|
1330
|
+
1.214395310965943e+00 -1.615006218112103e+01
|
|
1331
|
+
3.748133675820811e-01 -8.965056291777728e+00
|
|
1332
|
+
1.156831381426176e-01 -1.093877900042571e+00
|
|
1333
|
+
3.570467226624002e-02 -1.309489126168955e+00
|
|
1334
|
+
1.101996057600000e-02 -2.211121510274552e-01
|
|
1335
|
+
#BASIS SET: (11s) -> [1s]
|
|
1336
|
+
Cn S
|
|
1337
|
+
4.551715960790338e+03 -4.640623948499979e+00
|
|
1338
|
+
1.404850605182203e+03 1.666206935711671e+00
|
|
1339
|
+
4.335958657969762e+02 -9.741345037182327e+00
|
|
1340
|
+
1.338258845052396e+02 -4.746294793993002e+00
|
|
1341
|
+
4.130428534112331e+01 -2.396651119551098e+01
|
|
1342
|
+
1.274823621639609e+01 -1.621960929292254e+01
|
|
1343
|
+
3.934640807529656e+00 -2.656444470918359e+01
|
|
1344
|
+
1.214395310965943e+00 -1.575685131854698e+01
|
|
1345
|
+
3.748133675820811e-01 -9.983270998825901e+00
|
|
1346
|
+
1.156831381426176e-01 -1.864809821981908e-01
|
|
1347
|
+
3.570467226624002e-02 -1.860774658848186e+00
|
|
1348
|
+
#BASIS SET: (13s) -> [1s]
|
|
1349
|
+
Nh S
|
|
1350
|
+
4.551715960790338e+03 -4.663088299816309e+00
|
|
1351
|
+
1.404850605182203e+03 1.391058577326476e+00
|
|
1352
|
+
4.335958657969762e+02 -9.264505412007566e+00
|
|
1353
|
+
1.338258845052396e+02 -5.658957716106670e+00
|
|
1354
|
+
4.130428534112331e+01 -2.326947401172947e+01
|
|
1355
|
+
1.274823621639609e+01 -1.727157860083389e+01
|
|
1356
|
+
3.934640807529656e+00 -2.573009298352554e+01
|
|
1357
|
+
1.214395310965943e+00 -1.710489609801880e+01
|
|
1358
|
+
3.748133675820811e-01 -8.144721728480363e+00
|
|
1359
|
+
1.156831381426176e-01 -2.361139775584888e+00
|
|
1360
|
+
3.570467226624002e-02 -1.691469308789237e-01
|
|
1361
|
+
1.101996057600000e-02 -4.682300618169393e-01
|
|
1362
|
+
3.401222400000001e-03 -2.852269585271188e-01
|
|
1363
|
+
#BASIS SET: (13s) -> [1s]
|
|
1364
|
+
Fl S
|
|
1365
|
+
4.551715960790338e+03 -4.764777228946400e+00
|
|
1366
|
+
1.404850605182203e+03 1.376387385280395e+00
|
|
1367
|
+
4.335958657969762e+02 -9.248078889882891e+00
|
|
1368
|
+
1.338258845052396e+02 -5.927532134170178e+00
|
|
1369
|
+
4.130428534112331e+01 -2.340329355298309e+01
|
|
1370
|
+
1.274823621639609e+01 -1.726821790047688e+01
|
|
1371
|
+
3.934640807529656e+00 -2.624269413138973e+01
|
|
1372
|
+
1.214395310965943e+00 -1.669656726998073e+01
|
|
1373
|
+
3.748133675820811e-01 -8.457037430707715e+00
|
|
1374
|
+
1.156831381426176e-01 -2.260723272298492e+00
|
|
1375
|
+
3.570467226624002e-02 -1.759674444747361e-01
|
|
1376
|
+
1.101996057600000e-02 -7.910254256744338e-01
|
|
1377
|
+
3.401222400000001e-03 -1.404727042951208e-01
|
|
1378
|
+
#BASIS SET: (12s) -> [1s]
|
|
1379
|
+
Mc S
|
|
1380
|
+
4.551715960790338e+03 -4.854985294839253e+00
|
|
1381
|
+
1.404850605182203e+03 1.313743036742380e+00
|
|
1382
|
+
4.335958657969762e+02 -9.140415006171679e+00
|
|
1383
|
+
1.338258845052396e+02 -6.331466639618156e+00
|
|
1384
|
+
4.130428534112331e+01 -2.335741389592295e+01
|
|
1385
|
+
1.274823621639609e+01 -1.748080153236515e+01
|
|
1386
|
+
3.934640807529656e+00 -2.651665369318653e+01
|
|
1387
|
+
1.214395310965943e+00 -1.649180072970194e+01
|
|
1388
|
+
3.748133675820811e-01 -8.585486922627751e+00
|
|
1389
|
+
1.156831381426176e-01 -2.378683568531414e+00
|
|
1390
|
+
3.570467226624002e-02 -1.352001964096416e-01
|
|
1391
|
+
1.101996057600000e-02 -1.040835557367927e+00
|
|
1392
|
+
#BASIS SET: (12s) -> [1s]
|
|
1393
|
+
Lv S
|
|
1394
|
+
4.551715960790338e+03 -4.959774346019913e+00
|
|
1395
|
+
1.404850605182203e+03 1.292854795494350e+00
|
|
1396
|
+
4.335958657969762e+02 -9.102501860412303e+00
|
|
1397
|
+
1.338258845052396e+02 -6.643657834269106e+00
|
|
1398
|
+
4.130428534112331e+01 -2.342415048621478e+01
|
|
1399
|
+
1.274823621639609e+01 -1.754808365895587e+01
|
|
1400
|
+
3.934640807529656e+00 -2.698712953124050e+01
|
|
1401
|
+
1.214395310965943e+00 -1.597463203020015e+01
|
|
1402
|
+
3.748133675820811e-01 -9.141255994822131e+00
|
|
1403
|
+
1.156831381426176e-01 -2.071939943343750e+00
|
|
1404
|
+
3.570467226624002e-02 -5.676552100994741e-01
|
|
1405
|
+
1.101996057600000e-02 -8.720738999163586e-01
|
|
1406
|
+
#BASIS SET: (12s) -> [1s]
|
|
1407
|
+
Ts S
|
|
1408
|
+
4.551715960790338e+03 -5.061331014653433e+00
|
|
1409
|
+
1.404850605182203e+03 1.251227996719535e+00
|
|
1410
|
+
4.335958657969762e+02 -9.021400868325145e+00
|
|
1411
|
+
1.338258845052396e+02 -7.024277561096824e+00
|
|
1412
|
+
4.130428534112331e+01 -2.339483552519232e+01
|
|
1413
|
+
1.274823621639609e+01 -1.773418111281353e+01
|
|
1414
|
+
3.934640807529656e+00 -2.732132845970773e+01
|
|
1415
|
+
1.214395310965943e+00 -1.555781824042788e+01
|
|
1416
|
+
3.748133675820811e-01 -9.644189020269550e+00
|
|
1417
|
+
1.156831381426176e-01 -1.884952882683137e+00
|
|
1418
|
+
3.570467226624002e-02 -8.804863645136720e-01
|
|
1419
|
+
1.101996057600000e-02 -7.264269470363161e-01
|
|
1420
|
+
#BASIS SET: (12s) -> [1s]
|
|
1421
|
+
Og S
|
|
1422
|
+
4.551715960790338e+03 -5.161049897424164e+00
|
|
1423
|
+
1.404850605182203e+03 1.194957494662958e+00
|
|
1424
|
+
4.335958657969762e+02 -8.908772473208955e+00
|
|
1425
|
+
1.338258845052396e+02 -7.456744394017733e+00
|
|
1426
|
+
4.130428534112331e+01 -2.329024785797810e+01
|
|
1427
|
+
1.274823621639609e+01 -1.801561821352516e+01
|
|
1428
|
+
3.934640807529656e+00 -2.754242302652710e+01
|
|
1429
|
+
1.214395310965943e+00 -1.521952780432912e+01
|
|
1430
|
+
3.748133675820811e-01 -1.013447759480550e+01
|
|
1431
|
+
1.156831381426176e-01 -1.756183689067257e+00
|
|
1432
|
+
3.570467226624002e-02 -1.107341991329122e+00
|
|
1433
|
+
1.101996057600000e-02 -6.025705524507430e-01
|
|
1434
|
+
END
|