From 0e7820e66a7ebaac649b76bce84e3bd26ee0d34c Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Mon, 5 Mar 2018 14:38:47 +0200
Subject: [PATCH] Fixed issue in recognizing version ID, added support for
parsing VWN5 correlation function.
---
parser/parser-nwchem/nwchemparser/parser.py | 2 +-
.../versions/nwchem66/mainparser.py | 7 +-
.../functionals/slater_vwn5/aluminium.nw | 279 +
.../functionals/slater_vwn5/output.out | 5309 +++++++++++++++++
regtests/regtests.py | 4 +
5 files changed, 5598 insertions(+), 3 deletions(-)
create mode 100644 regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/aluminium.nw
create mode 100644 regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/output.out
diff --git a/parser/parser-nwchem/nwchemparser/parser.py b/parser/parser-nwchem/nwchemparser/parser.py
index 93e74a5..bb9990d 100644
--- a/parser/parser-nwchem/nwchemparser/parser.py
+++ b/parser/parser-nwchem/nwchemparser/parser.py
@@ -25,7 +25,7 @@ class NWChemParser(ParserInterface):
"""
# Search for the NWChem version specification. The correct parser is
# initialized based on this information.
- regex_version = re.compile(" Northwest Computational Chemistry Package \(NWChem\) (\d+\.\d+)")
+ regex_version = re.compile("\s+Northwest Computational Chemistry Package \(NWChem\) (\d+\.\d+(?:\.\d+)?)")
version_id = None
with open(self.parser_context.main_file, 'r') as outputfile:
for line in outputfile:
diff --git a/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py b/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
index 97aa382..abf6bd9 100644
--- a/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
+++ b/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
@@ -301,7 +301,7 @@ class NWChemMainParser(MainHierarchicalParser):
def header(self):
"""Returns the simplematcher that parser the NWChem header
"""
- return SM( " Northwest Computational Chemistry Package \(NWChem\) (?P<program_version>{})".format(self.regexs.float),
+ return SM( "\s+Northwest Computational Chemistry Package \(NWChem\) (?P<program_version>(\d+\.\d+(?:\.\d+)?))",
sections=["x_nwchem_section_start_information"],
subMatchers=[
SM( r"\s+hostname\s+= (?P<x_nwchem_run_host_name>{})".format(self.regexs.eol)),
@@ -372,6 +372,7 @@ class NWChemMainParser(MainHierarchicalParser):
SM("\s+(?P<x_nwchem_xc_functional_name>OPTX Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_part"]),
SM("\s+(?P<x_nwchem_xc_functional_name>TPSS metaGGA Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_part"]),
SM("\s+(?P<x_nwchem_xc_functional_name>TPSS03 metaGGA Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_part"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>VWN V Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_part"]),
],
),
]
@@ -533,12 +534,14 @@ class NWChemMainParser(MainHierarchicalParser):
"Hartree-Fock \(Exact\) Exchange": "HF_X",
"TPSS metaGGA Exchange Functional": "MGGA_X_TPSS",
"TPSS03 metaGGA Correlation Functional": "MGGA_C_TPSS",
+ "Slater Exchange Functional": "LDA_X",
+ "VWN V Correlation Functional": "LDA_C_VWN",
}
name = xc.name
locality = xc.locality
weight = xc.weight
norm_name = component_map.get(name)
- if norm_name and (locality is None or locality == ""):
+ if norm_name:
xc = XCFunctional(norm_name, weight)
xc_final_list.append(xc)
diff --git a/regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/aluminium.nw b/regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/aluminium.nw
new file mode 100644
index 0000000..7d5de0d
--- /dev/null
+++ b/regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/aluminium.nw
@@ -0,0 +1,279 @@
+start decomp
+
+echo
+
+Title "argon"
+
+charge 0
+
+geometry units angstrom noautoz
+ Al 0.000000000 0.000000000 0.000000000
+end
+
+basis spherical
+Al s
+0.0025 1
+Al s
+0.005 1
+Al s
+0.01 1
+Al s
+0.0175 1
+Al s
+0.030625 1
+Al s
+0.05359375 1
+Al s
+0.0937890625 1
+Al s
+0.164130859375 1
+Al s
+0.28722900390625 1
+Al s
+0.50265075683594 1
+Al s
+0.87963882446289 1
+Al s
+1.53936794281006 1
+Al s
+2.6938938999176 1
+Al s
+4.71431432485581 1
+Al s
+8.25005006849766 1
+Al s
+14.4375876198709 1
+Al s
+25.2657783347741 1
+Al s
+44.2151120858546 1
+Al s
+77.3764461502456 1
+Al s
+135.40878076293 1
+Al s
+236.965366335127 1
+Al s
+414.689391086473 1
+Al s
+725.706434401327 1
+Al s
+1269.98626020232 1
+Al s
+2222.47595535406 1
+Al s
+3889.33292186961 1
+Al s
+6806.33261327182 1
+Al s
+11911.0820732257 1
+Al s
+20844.3936281449 1
+Al s
+36477.6888492537 1
+Al s
+63835.9554861939 1
+Al s
+111712.922100839 1
+Al s
+195497.613676469 1
+Al s
+342120.82393382 1
+Al s
+598711.441884186 1
+Al s
+1047745.02329733 1
+Al s
+1833553.79077032 1
+Al s
+3208719.13384806 1
+Al s
+5615258.4842341 1
+Al s
+9826702.34740968 1
+Al s
+17196729.1079669 1
+Al s
+30094275.9389421 1
+Al s
+52664982.8931488 1
+Al s
+92163720.0630103 1
+Al p
+0.0025 1
+Al p
+0.005 1
+Al p
+0.01 1
+Al p
+0.0175 1
+Al p
+0.030625 1
+Al p
+0.05359375 1
+Al p
+0.0937890625 1
+Al p
+0.164130859375 1
+Al p
+0.28722900390625 1
+Al p
+0.50265075683594 1
+Al p
+0.87963882446289 1
+Al p
+1.53936794281006 1
+Al p
+2.6938938999176 1
+Al p
+4.71431432485581 1
+Al p
+8.25005006849766 1
+Al p
+14.4375876198709 1
+Al p
+25.2657783347741 1
+Al p
+44.2151120858546 1
+Al p
+77.3764461502456 1
+Al p
+135.40878076293 1
+Al p
+236.965366335127 1
+Al p
+414.689391086473 1
+Al p
+725.706434401327 1
+Al p
+1269.98626020232 1
+Al p
+2222.47595535406 1
+Al p
+3889.33292186961 1
+Al p
+6806.33261327182 1
+Al p
+11911.0820732257 1
+Al p
+20844.3936281449 1
+Al d
+0.005 1
+Al d
+0.01 1
+Al d
+0.02 1
+Al d
+0.04 1
+Al d
+0.08 1
+Al d
+0.16 1
+Al d
+0.32 1
+Al d
+0.64 1
+Al d
+1.28 1
+Al d
+2.56 1
+Al d
+5.12 1
+Al d
+10.24 1
+Al d
+20.48 1
+Al d
+40.96 1
+Al d
+81.92 1
+Al f
+0.005 1
+Al f
+0.01 1
+Al f
+0.02 1
+Al f
+0.04 1
+Al f
+0.08 1
+Al f
+0.16 1
+Al f
+0.32 1
+Al f
+0.64 1
+Al f
+1.28 1
+Al f
+2.56 1
+Al f
+5.12 1
+Al f
+10.24 1
+Al f
+20.48 1
+Al g
+0.005 1
+Al g
+0.01 1
+Al g
+0.02 1
+Al g
+0.04 1
+Al g
+0.08 1
+Al g
+0.16 1
+Al g
+0.32 1
+Al g
+0.64 1
+Al g
+1.28 1
+Al g
+2.56 1
+Al g
+5.12 1
+Al g
+10.24 1
+Al g
+20.48 1
+Al h
+0.005 1
+Al h
+0.01 1
+Al h
+0.02 1
+Al h
+0.04 1
+Al h
+0.08 1
+Al h
+0.16 1
+Al h
+0.32 1
+Al h
+0.64 1
+Al h
+1.28 1
+Al i
+0.005 1
+Al i
+0.02 1
+Al i
+0.08 1
+Al i
+0.32 1
+end
+
+dft
+ xc slater vwn_5
+ grid xfine
+ odft
+ mult 2
+ tolerances tight
+ convergence energy 1.000000E-07
+end
+
+task dft energy
diff --git a/regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/output.out b/regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/output.out
new file mode 100644
index 0000000..878d685
--- /dev/null
+++ b/regtests/nwchem_6.6/dft_gaussian/functionals/slater_vwn5/output.out
@@ -0,0 +1,5309 @@
+ argument 1 = aluminium.nw
+
+
+
+============================== echo of input deck ==============================
+start decomp
+
+echo
+
+Title "argon"
+
+charge 0
+
+geometry units angstrom noautoz
+ Al 0.000000000 0.000000000 0.000000000
+end
+
+basis spherical
+Al s
+0.0025 1
+Al s
+0.005 1
+Al s
+0.01 1
+Al s
+0.0175 1
+Al s
+0.030625 1
+Al s
+0.05359375 1
+Al s
+0.0937890625 1
+Al s
+0.164130859375 1
+Al s
+0.28722900390625 1
+Al s
+0.50265075683594 1
+Al s
+0.87963882446289 1
+Al s
+1.53936794281006 1
+Al s
+2.6938938999176 1
+Al s
+4.71431432485581 1
+Al s
+8.25005006849766 1
+Al s
+14.4375876198709 1
+Al s
+25.2657783347741 1
+Al s
+44.2151120858546 1
+Al s
+77.3764461502456 1
+Al s
+135.40878076293 1
+Al s
+236.965366335127 1
+Al s
+414.689391086473 1
+Al s
+725.706434401327 1
+Al s
+1269.98626020232 1
+Al s
+2222.47595535406 1
+Al s
+3889.33292186961 1
+Al s
+6806.33261327182 1
+Al s
+11911.0820732257 1
+Al s
+20844.3936281449 1
+Al s
+36477.6888492537 1
+Al s
+63835.9554861939 1
+Al s
+111712.922100839 1
+Al s
+195497.613676469 1
+Al s
+342120.82393382 1
+Al s
+598711.441884186 1
+Al s
+1047745.02329733 1
+Al s
+1833553.79077032 1
+Al s
+3208719.13384806 1
+Al s
+5615258.4842341 1
+Al s
+9826702.34740968 1
+Al s
+17196729.1079669 1
+Al s
+30094275.9389421 1
+Al s
+52664982.8931488 1
+Al s
+92163720.0630103 1
+Al p
+0.0025 1
+Al p
+0.005 1
+Al p
+0.01 1
+Al p
+0.0175 1
+Al p
+0.030625 1
+Al p
+0.05359375 1
+Al p
+0.0937890625 1
+Al p
+0.164130859375 1
+Al p
+0.28722900390625 1
+Al p
+0.50265075683594 1
+Al p
+0.87963882446289 1
+Al p
+1.53936794281006 1
+Al p
+2.6938938999176 1
+Al p
+4.71431432485581 1
+Al p
+8.25005006849766 1
+Al p
+14.4375876198709 1
+Al p
+25.2657783347741 1
+Al p
+44.2151120858546 1
+Al p
+77.3764461502456 1
+Al p
+135.40878076293 1
+Al p
+236.965366335127 1
+Al p
+414.689391086473 1
+Al p
+725.706434401327 1
+Al p
+1269.98626020232 1
+Al p
+2222.47595535406 1
+Al p
+3889.33292186961 1
+Al p
+6806.33261327182 1
+Al p
+11911.0820732257 1
+Al p
+20844.3936281449 1
+Al d
+0.005 1
+Al d
+0.01 1
+Al d
+0.02 1
+Al d
+0.04 1
+Al d
+0.08 1
+Al d
+0.16 1
+Al d
+0.32 1
+Al d
+0.64 1
+Al d
+1.28 1
+Al d
+2.56 1
+Al d
+5.12 1
+Al d
+10.24 1
+Al d
+20.48 1
+Al d
+40.96 1
+Al d
+81.92 1
+Al f
+0.005 1
+Al f
+0.01 1
+Al f
+0.02 1
+Al f
+0.04 1
+Al f
+0.08 1
+Al f
+0.16 1
+Al f
+0.32 1
+Al f
+0.64 1
+Al f
+1.28 1
+Al f
+2.56 1
+Al f
+5.12 1
+Al f
+10.24 1
+Al f
+20.48 1
+Al g
+0.005 1
+Al g
+0.01 1
+Al g
+0.02 1
+Al g
+0.04 1
+Al g
+0.08 1
+Al g
+0.16 1
+Al g
+0.32 1
+Al g
+0.64 1
+Al g
+1.28 1
+Al g
+2.56 1
+Al g
+5.12 1
+Al g
+10.24 1
+Al g
+20.48 1
+Al h
+0.005 1
+Al h
+0.01 1
+Al h
+0.02 1
+Al h
+0.04 1
+Al h
+0.08 1
+Al h
+0.16 1
+Al h
+0.32 1
+Al h
+0.64 1
+Al h
+1.28 1
+Al i
+0.005 1
+Al i
+0.02 1
+Al i
+0.08 1
+Al i
+0.32 1
+end
+
+dft
+ xc slater vwn_5
+ grid xfine
+ odft
+ mult 2
+ tolerances tight
+ convergence energy 1.000000E-07
+end
+
+task dft energy
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.1.1
+ --------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2012
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = node177
+ program = ../../nwchem-6.1.1/bin/LINUX64/nwchem
+ date = Tue Jun 21 22:34:51 2016
+
+ compiled = Mon_Jun_17_17:31:16_2013
+ source = /scratch/gulans/nwchem/nwchem-6.1.1
+ nwchem branch = 6.1.1
+ input = aluminium.nw
+ prefix = decomp.
+ data base = ./decomp.db
+ status = startup
+ nproc = 16
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107201 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428802 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ argon
+ -----
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 Al 13.0000 0.00000000 0.00000000 0.00000000
+
+ Atomic Mass
+ -----------
+
+ Al 26.981540
+
+
+ Effective nuclear repulsion energy (a.u.) 0.0000000000
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+
+ XYZ format geometry
+ -------------------
+ 1
+ geometry
+ Al 0.00000000 0.00000000 0.00000000
+
+ Basis "ao basis" -> "" (spherical)
+ -----
+ Al (Aluminium)
+ --------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 2.50000000E-03 1.000000
+
+ 2 S 5.00000000E-03 1.000000
+
+ 3 S 1.00000000E-02 1.000000
+
+ 4 S 1.75000000E-02 1.000000
+
+ 5 S 3.06250000E-02 1.000000
+
+ 6 S 5.35937500E-02 1.000000
+
+ 7 S 9.37890625E-02 1.000000
+
+ 8 S 1.64130859E-01 1.000000
+
+ 9 S 2.87229004E-01 1.000000
+
+ 10 S 5.02650757E-01 1.000000
+
+ 11 S 8.79638824E-01 1.000000
+
+ 12 S 1.53936794E+00 1.000000
+
+ 13 S 2.69389390E+00 1.000000
+
+ 14 S 4.71431432E+00 1.000000
+
+ 15 S 8.25005007E+00 1.000000
+
+ 16 S 1.44375876E+01 1.000000
+
+ 17 S 2.52657783E+01 1.000000
+
+ 18 S 4.42151121E+01 1.000000
+
+ 19 S 7.73764462E+01 1.000000
+
+ 20 S 1.35408781E+02 1.000000
+
+ 21 S 2.36965366E+02 1.000000
+
+ 22 S 4.14689391E+02 1.000000
+
+ 23 S 7.25706434E+02 1.000000
+
+ 24 S 1.26998626E+03 1.000000
+
+ 25 S 2.22247596E+03 1.000000
+
+ 26 S 3.88933292E+03 1.000000
+
+ 27 S 6.80633261E+03 1.000000
+
+ 28 S 1.19110821E+04 1.000000
+
+ 29 S 2.08443936E+04 1.000000
+
+ 30 S 3.64776888E+04 1.000000
+
+ 31 S 6.38359555E+04 1.000000
+
+ 32 S 1.11712922E+05 1.000000
+
+ 33 S 1.95497614E+05 1.000000
+
+ 34 S 3.42120824E+05 1.000000
+
+ 35 S 5.98711442E+05 1.000000
+
+ 36 S 1.04774502E+06 1.000000
+
+ 37 S 1.83355379E+06 1.000000
+
+ 38 S 3.20871913E+06 1.000000
+
+ 39 S 5.61525848E+06 1.000000
+
+ 40 S 9.82670235E+06 1.000000
+
+ 41 S 1.71967291E+07 1.000000
+
+ 42 S 3.00942759E+07 1.000000
+
+ 43 S 5.26649829E+07 1.000000
+
+ 44 S 9.21637201E+07 1.000000
+
+ 45 P 2.50000000E-03 1.000000
+
+ 46 P 5.00000000E-03 1.000000
+
+ 47 P 1.00000000E-02 1.000000
+
+ 48 P 1.75000000E-02 1.000000
+
+ 49 P 3.06250000E-02 1.000000
+
+ 50 P 5.35937500E-02 1.000000
+
+ 51 P 9.37890625E-02 1.000000
+
+ 52 P 1.64130859E-01 1.000000
+
+ 53 P 2.87229004E-01 1.000000
+
+ 54 P 5.02650757E-01 1.000000
+
+ 55 P 8.79638824E-01 1.000000
+
+ 56 P 1.53936794E+00 1.000000
+
+ 57 P 2.69389390E+00 1.000000
+
+ 58 P 4.71431432E+00 1.000000
+
+ 59 P 8.25005007E+00 1.000000
+
+ 60 P 1.44375876E+01 1.000000
+
+ 61 P 2.52657783E+01 1.000000
+
+ 62 P 4.42151121E+01 1.000000
+
+ 63 P 7.73764462E+01 1.000000
+
+ 64 P 1.35408781E+02 1.000000
+
+ 65 P 2.36965366E+02 1.000000
+
+ 66 P 4.14689391E+02 1.000000
+
+ 67 P 7.25706434E+02 1.000000
+
+ 68 P 1.26998626E+03 1.000000
+
+ 69 P 2.22247596E+03 1.000000
+
+ 70 P 3.88933292E+03 1.000000
+
+ 71 P 6.80633261E+03 1.000000
+
+ 72 P 1.19110821E+04 1.000000
+
+ 73 P 2.08443936E+04 1.000000
+
+ 74 D 5.00000000E-03 1.000000
+
+ 75 D 1.00000000E-02 1.000000
+
+ 76 D 2.00000000E-02 1.000000
+
+ 77 D 4.00000000E-02 1.000000
+
+ 78 D 8.00000000E-02 1.000000
+
+ 79 D 1.60000000E-01 1.000000
+
+ 80 D 3.20000000E-01 1.000000
+
+ 81 D 6.40000000E-01 1.000000
+
+ 82 D 1.28000000E+00 1.000000
+
+ 83 D 2.56000000E+00 1.000000
+
+ 84 D 5.12000000E+00 1.000000
+
+ 85 D 1.02400000E+01 1.000000
+
+ 86 D 2.04800000E+01 1.000000
+
+ 87 D 4.09600000E+01 1.000000
+
+ 88 D 8.19200000E+01 1.000000
+
+ 89 F 5.00000000E-03 1.000000
+
+ 90 F 1.00000000E-02 1.000000
+
+ 91 F 2.00000000E-02 1.000000
+
+ 92 F 4.00000000E-02 1.000000
+
+ 93 F 8.00000000E-02 1.000000
+
+ 94 F 1.60000000E-01 1.000000
+
+ 95 F 3.20000000E-01 1.000000
+
+ 96 F 6.40000000E-01 1.000000
+
+ 97 F 1.28000000E+00 1.000000
+
+ 98 F 2.56000000E+00 1.000000
+
+ 99 F 5.12000000E+00 1.000000
+
+ ** F 1.02400000E+01 1.000000
+
+ ** F 2.04800000E+01 1.000000
+
+ ** G 5.00000000E-03 1.000000
+
+ ** G 1.00000000E-02 1.000000
+
+ ** G 2.00000000E-02 1.000000
+
+ ** G 4.00000000E-02 1.000000
+
+ ** G 8.00000000E-02 1.000000
+
+ ** G 1.60000000E-01 1.000000
+
+ ** G 3.20000000E-01 1.000000
+
+ ** G 6.40000000E-01 1.000000
+
+ ** G 1.28000000E+00 1.000000
+
+ ** G 2.56000000E+00 1.000000
+
+ ** G 5.12000000E+00 1.000000
+
+ ** G 1.02400000E+01 1.000000
+
+ ** G 2.04800000E+01 1.000000
+
+ ** H 5.00000000E-03 1.000000
+
+ ** H 1.00000000E-02 1.000000
+
+ ** H 2.00000000E-02 1.000000
+
+ ** H 4.00000000E-02 1.000000
+
+ ** H 8.00000000E-02 1.000000
+
+ ** H 1.60000000E-01 1.000000
+
+ ** H 3.20000000E-01 1.000000
+
+ ** H 6.40000000E-01 1.000000
+
+ ** H 1.28000000E+00 1.000000
+
+ ** I 5.00000000E-03 1.000000
+
+ ** I 2.00000000E-02 1.000000
+
+ ** I 8.00000000E-02 1.000000
+
+ ** I 3.20000000E-01 1.000000
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ Al user specified 127 565 44s29p15d13f13g9h4i
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ argon
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: spin polarized.
+ No. of atoms : 1
+ No. of electrons : 13
+ Alpha electrons : 7
+ Beta electrons : 6
+ Charge : 0
+ Spin multiplicity: 2
+ Use of symmetry is: off; symmetry adaption is: off
+ Maximum number of iterations: 30
+ AO basis - number of functions: 565
+ number of shells: 127
+ Convergence on energy requested: 1.00D-07
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Slater Exchange Functional 1.000 local
+ VWN V Correlation Functional 1.000 local
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: xfine
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ Al 1.25 125 36.0 1454
+ Grid pruning is: on
+ Number of quadrature shells: 125
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 30 iters 30 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 16
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ WARNING : Found 3 linear dependencies
+ S eigenvalue threshold: 1.00000E-05
+ Smallest S eigenvalue : 4.06885E-06
+ Largest S eigenvalue : 7.24190E-06
+
+
+ !! The overlap matrix has 3 vectors deemed linearly dependent with
+ eigenvalues:
+ 4.07D-06 5.18D-06 7.24D-06
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -241.87778627
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -241.769924
+ 1-e energy = -336.646314
+ 2-e energy = 94.876390
+ HOMO = -0.010277
+ LUMO = -0.010277
+
+ Time after variat. SCF: 866.1
+ Time prior to 1st pass: 866.1
+
+ Integral file = ./decomp.aoints.00
+ Record size in doubles = 65536 No. of integs per rec = 32766
+ Max. records in memory = 0 Max. records in file = 1156584
+ No. of bits per label = 16 No. of bits per value = 64
+
+
+ #quartets = 2.117D+07 #integrals = 4.898D+08 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 31 moved= 1322 time= 0.7
+
+
+ Grid_pts file = ./decomp.gridpts.00
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 6 Max. recs in file = 4912362
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 13.02 13022663
+ Stack Space remaining (MW): 13.10 13102765
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -241.2836558304 -2.41D+02 4.14D-04 5.82D-01 1722.0
+ 2.17D-04 5.72D-01
+ d= 0,ls=0.5,diis 2 -241.3191623156 -3.55D-02 8.83D-05 3.00D-03 1727.8
+ 9.39D-05 2.16D-03
+ d= 0,ls=0.5,diis 3 -241.3217363743 -2.57D-03 3.96D-05 3.75D-04 1733.5
+ 4.20D-05 2.49D-04
+ d= 0,ls=0.5,diis 4 -241.3221836680 -4.47D-04 2.20D-05 1.16D-04 1739.2
+ 2.14D-05 6.24D-05
+ d= 0,ls=0.5,diis 5 -241.3223243755 -1.41D-04 1.34D-05 4.12D-05 1744.9
+ 1.19D-05 1.76D-05
+ d= 0,ls=0.5,diis 6 -241.3223728517 -4.85D-05 9.02D-06 1.75D-05 1750.7
+ 7.20D-06 4.16D-06
+ d= 0,ls=0.5,diis 7 -241.3223954714 -2.26D-05 6.28D-06 9.69D-06 1756.4
+ 4.52D-06 1.84D-06
+ d= 0,ls=0.5,diis 8 -241.3224074198 -1.19D-05 4.58D-06 5.58D-06 1762.1
+ 2.86D-06 8.63D-07
+ d= 0,ls=0.5,diis 9 -241.3224141447 -6.72D-06 3.18D-06 3.33D-06 1767.9
+ 1.50D-06 4.74D-07
+ d= 0,ls=0.5,diis 10 -241.3224180685 -3.92D-06 2.32D-06 2.04D-06 1773.6
+ 7.95D-07 3.00D-07
+ d= 0,ls=0.5,diis 11 -241.3224204390 -2.37D-06 1.67D-06 1.23D-06 1779.3
+ 4.49D-07 1.70D-07
+ d= 0,ls=0.5,diis 12 -241.3224218772 -1.44D-06 1.22D-06 7.62D-07 1785.0
+ 2.72D-07 1.06D-07
+ d= 0,ls=0.5,diis 13 -241.3224227600 -8.83D-07 9.30D-07 4.75D-07 1790.7
+ 1.68D-07 6.63D-08
+ d= 0,ls=0.5,diis 14 -241.3224233070 -5.47D-07 7.25D-07 2.98D-07 1796.4
+ 1.03D-07 4.15D-08
+ d= 0,ls=0.5,diis 15 -241.3224236476 -3.41D-07 5.70D-07 1.90D-07 1802.1
+ 6.56D-08 2.77D-08
+ d= 0,ls=0.5,diis 16 -241.3224238610 -2.13D-07 4.44D-07 1.24D-07 1807.8
+ 3.89D-08 2.03D-08
+ d= 0,ls=0.5,diis 17 -241.3224239954 -1.34D-07 3.45D-07 8.28D-08 1813.5
+ 2.34D-08 1.58D-08
+ d= 0,ls=0.5,diis 18 -241.3224240804 -8.50D-08 2.68D-07 5.71D-08 1819.2
+ 1.20D-08 1.30D-08
+
+
+ Total DFT energy = -241.322424134377
+ One electron energy = -336.568182266463
+ Coulomb energy = 112.708366726272
+ Exchange-Corr. energy = -17.462608594186
+ Nuclear repulsion energy = 0.000000000000
+
+ Numeric. integr. density = 12.999999999973
+
+ Total iterative time = 958.4s
+
+
+
+ DFT Final Alpha Molecular Orbital Analysis
+ ------------------------------------------
+
+ Vector 1 Occ=1.000000D+00 E=-5.515457D+01
+ MO Center= -2.3D-10, -1.9D-10, -6.3D-11, r^2= 5.5D-03
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 17 0.250104 1 Al s 18 0.241586 1 Al s
+ 19 0.180114 1 Al s 16 0.167987 1 Al s
+
+ Vector 2 Occ=1.000000D+00 E=-3.933769D+00
+ MO Center= -1.5D-07, -1.2D-07, -7.4D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.363506 1 Al s 13 0.334953 1 Al s
+ 11 0.213948 1 Al s 14 0.167582 1 Al s
+
+ Vector 3 Occ=1.000000D+00 E=-2.564956D+00
+ MO Center= 4.6D-08, 1.1D-07, 1.3D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 82 0.220404 1 Al py 79 0.193187 1 Al py
+ 85 0.190452 1 Al py
+
+ Vector 4 Occ=1.000000D+00 E=-2.564956D+00
+ MO Center= 1.3D-08, -4.9D-08, 2.9D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 83 0.171113 1 Al pz
+
+ Vector 5 Occ=1.000000D+00 E=-2.559912D+00
+ MO Center= -1.2D-08, -2.5D-08, -2.9D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 83 0.182989 1 Al pz 81 -0.169334 1 Al px
+ 80 0.159125 1 Al pz 86 0.157910 1 Al pz
+
+ Vector 6 Occ=1.000000D+00 E=-2.939692D-01
+ MO Center= -7.8D-07, -6.6D-07, -5.6D-07, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 8 0.400104 1 Al s 7 0.387285 1 Al s
+ 9 0.204713 1 Al s 6 0.181330 1 Al s
+ 12 -0.166157 1 Al s 11 -0.160437 1 Al s
+
+ Vector 7 Occ=1.000000D+00 E=-1.107633D-01
+ MO Center= -5.5D-07, -4.3D-07, -3.5D-07, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 65 0.218650 1 Al pz 63 -0.202333 1 Al px
+ 62 0.182797 1 Al pz 68 0.180199 1 Al pz
+ 60 -0.169156 1 Al px 66 -0.166752 1 Al px
+
+ Vector 8 Occ=0.000000D+00 E=-1.070003D-01
+ MO Center= -3.9D-06, -3.6D-06, -2.6D-06, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 64 0.292377 1 Al py 67 0.246824 1 Al py
+ 61 0.228310 1 Al py
+
+ Vector 9 Occ=0.000000D+00 E=-1.070003D-01
+ MO Center= -4.1D-06, -2.7D-06, -3.1D-06, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 65 0.215540 1 Al pz 63 0.207855 1 Al px
+ 68 0.181959 1 Al pz 66 0.175471 1 Al px
+ 62 0.168310 1 Al pz 60 0.162310 1 Al px
+
+ Vector 10 Occ=0.000000D+00 E=-1.117856D-02
+ MO Center= -3.5D-05, -2.8D-05, -2.6D-05, r^2= 2.9D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.426815 1 Al s 4 0.279764 1 Al s
+ 2 0.267444 1 Al s 7 -0.262402 1 Al s
+ 8 -0.170279 1 Al s
+
+ Vector 11 Occ=0.000000D+00 E= 3.315456D-03
+ MO Center= -3.1D-05, -2.5D-05, -2.3D-05, r^2= 1.5D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 47 1.031606 1 Al pz 45 -0.951992 1 Al px
+ 53 0.833596 1 Al pz 50 -0.766466 1 Al pz
+ 51 -0.769452 1 Al px 48 0.707347 1 Al px
+ 56 -0.558639 1 Al pz 54 0.515440 1 Al px
+ 59 0.403796 1 Al pz 57 -0.372575 1 Al px
+
+ Vector 12 Occ=0.000000D+00 E= 3.777143D-03
+ MO Center= -1.7D-04, -1.3D-04, -1.2D-04, r^2= 1.8D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 45 1.152780 1 Al px 48 -0.954939 1 Al px
+ 51 0.907238 1 Al px 46 0.878866 1 Al py
+ 47 0.808420 1 Al pz 49 -0.728006 1 Al py
+ 52 0.691542 1 Al py 50 -0.669653 1 Al pz
+ 54 -0.670035 1 Al px 53 0.636064 1 Al pz
+
+ Vector 13 Occ=0.000000D+00 E= 3.777716D-03
+ MO Center= -2.7D-05, -2.1D-05, -2.0D-05, r^2= 1.8D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 1.364686 1 Al py 49 -1.130406 1 Al py
+ 52 1.073447 1 Al py 47 -0.824037 1 Al pz
+ 55 -0.792764 1 Al py 50 0.682579 1 Al pz
+ 53 -0.648172 1 Al pz 58 0.537399 1 Al py
+ 56 0.478694 1 Al pz 45 -0.462540 1 Al px
+
+ Vector 14 Occ=0.000000D+00 E= 5.012885D-03
+ MO Center= 1.2D-04, 9.5D-05, 8.8D-05, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 2 4.428784 1 Al s 1 -3.281963 1 Al s
+ 3 -2.950088 1 Al s 4 1.872826 1 Al s
+ 8 -0.535942 1 Al s 7 0.483960 1 Al s
+ 6 -0.446634 1 Al s 5 -0.295334 1 Al s
+ 9 0.260086 1 Al s
+
+ Vector 15 Occ=0.000000D+00 E= 1.023147D-02
+ MO Center= -1.1D-05, -7.8D-06, -6.7D-06, r^2= 1.7D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.589918 1 Al pz 48 -2.395170 1 Al px
+ 53 -1.799737 1 Al pz 51 1.664352 1 Al px
+ 56 1.633600 1 Al pz 47 -1.600271 1 Al pz
+ 54 -1.510861 1 Al px 45 1.479965 1 Al px
+ 59 -0.993039 1 Al pz 57 0.918448 1 Al px
+
+ Vector 16 Occ=0.000000D+00 E= 1.169070D-02
+ MO Center= -2.8D-05, -2.4D-05, -2.3D-05, r^2= 1.5D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.733480 1 Al px 50 1.996934 1 Al pz
+ 51 -1.973037 1 Al px 49 1.829619 1 Al py
+ 54 1.708426 1 Al px 45 -1.541270 1 Al px
+ 53 -1.441495 1 Al pz 52 -1.320672 1 Al py
+ 56 1.247986 1 Al pz 55 1.143408 1 Al py
+
+ Vector 17 Occ=0.000000D+00 E= 1.169204D-02
+ MO Center= -2.8D-05, -2.3D-05, -2.3D-05, r^2= 1.5D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 3.288918 1 Al py 52 -2.374489 1 Al py
+ 55 2.056078 1 Al py 46 -1.854227 1 Al py
+ 50 -1.785473 1 Al pz 53 1.289063 1 Al pz
+ 58 -1.281460 1 Al py 56 -1.116227 1 Al pz
+ 47 1.006614 1 Al pz 48 -0.896957 1 Al px
+
+ Vector 18 Occ=0.000000D+00 E= 1.213853D-02
+ MO Center= -3.0D-05, -1.9D-05, -1.9D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 132 0.817835 1 Al d -2 134 0.718628 1 Al d 0
+ 133 -0.711089 1 Al d -1 137 -0.418338 1 Al d -2
+ 139 -0.367768 1 Al d 0 138 0.364058 1 Al d -1
+ 142 0.309228 1 Al d -2 144 0.271596 1 Al d 0
+ 143 -0.268662 1 Al d -1 135 0.197488 1 Al d 1
+
+ Vector 19 Occ=0.000000D+00 E= 1.214220D-02
+ MO Center= -1.4D-05, -1.2D-05, -6.2D-06, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 134 0.883510 1 Al d 0 136 -0.750728 1 Al d 2
+ 133 0.561663 1 Al d -1 139 -0.452029 1 Al d 0
+ 141 0.384260 1 Al d 2 144 0.334091 1 Al d 0
+ 138 -0.287560 1 Al d -1 146 -0.283803 1 Al d 2
+ 143 0.212222 1 Al d -1 135 -0.207094 1 Al d 1
+
+ Vector 20 Occ=0.000000D+00 E= 1.256736D-02
+ MO Center= 7.1D-06, 5.1D-06, 4.5D-06, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 135 1.130965 1 Al d 1 140 -0.611047 1 Al d 1
+ 2 -0.600878 1 Al s 3 0.475618 1 Al s
+ 136 0.463827 1 Al d 2 145 0.418393 1 Al d 1
+ 134 0.371548 1 Al d 0 133 0.346734 1 Al d -1
+ 132 -0.335243 1 Al d -2 1 0.302777 1 Al s
+
+ Vector 21 Occ=0.000000D+00 E= 1.278903D-02
+ MO Center= -2.3D-06, -2.7D-06, -2.4D-06, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 132 1.041725 1 Al d -2 133 0.835462 1 Al d -1
+ 137 -0.597984 1 Al d -2 138 -0.479903 1 Al d -1
+ 134 -0.415861 1 Al d 0 142 0.375197 1 Al d -2
+ 143 0.300740 1 Al d -1 135 0.264582 1 Al d 1
+ 139 0.238733 1 Al d 0 136 -0.185366 1 Al d 2
+
+ Vector 22 Occ=0.000000D+00 E= 1.279040D-02
+ MO Center= -2.9D-06, -2.1D-06, -2.8D-06, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 136 1.055256 1 Al d 2 135 -0.693222 1 Al d 1
+ 141 -0.605956 1 Al d 2 133 0.505109 1 Al d -1
+ 134 0.439773 1 Al d 0 140 0.398228 1 Al d 1
+ 146 0.380149 1 Al d 2 138 -0.290074 1 Al d -1
+ 139 -0.252331 1 Al d 0 145 -0.249485 1 Al d 1
+
+ Vector 23 Occ=0.000000D+00 E= 1.877132D-02
+ MO Center= -3.9D-06, -2.8D-06, -2.4D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 213 0.849359 1 Al f 3 212 -0.795168 1 Al f 2
+ 209 -0.549997 1 Al f -1 220 -0.461916 1 Al f 3
+ 219 0.431971 1 Al f 2 211 0.412297 1 Al f 1
+ 208 -0.400087 1 Al f -2 216 0.298424 1 Al f -1
+ 218 -0.223701 1 Al f 1 227 0.222702 1 Al f 3
+
+ Vector 24 Occ=0.000000D+00 E= 1.877447D-02
+ MO Center= -4.8D-06, -2.7D-06, -2.0D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 207 0.856525 1 Al f -3 208 0.793858 1 Al f -2
+ 209 0.485723 1 Al f -1 214 -0.465915 1 Al f -3
+ 212 -0.452756 1 Al f 2 215 -0.431420 1 Al f -2
+ 210 -0.326596 1 Al f 0 211 0.279597 1 Al f 1
+ 216 -0.263306 1 Al f -1 213 0.245287 1 Al f 3
+
+ Vector 25 Occ=0.000000D+00 E= 1.878479D-02
+ MO Center= -1.4D-05, -1.2D-05, -1.1D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 209 0.902594 1 Al f -1 207 -0.896156 1 Al f -3
+ 210 -0.591009 1 Al f 0 216 -0.481826 1 Al f -1
+ 214 0.479239 1 Al f -3 217 0.315574 1 Al f 0
+ 223 0.237661 1 Al f -1 221 -0.236041 1 Al f -3
+ 213 0.179679 1 Al f 3 224 -0.155644 1 Al f 0
+
+ Vector 26 Occ=0.000000D+00 E= 1.878711D-02
+ MO Center= -1.3D-05, -1.2D-05, -1.2D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 213 0.894976 1 Al f 3 210 0.737409 1 Al f 0
+ 211 -0.545544 1 Al f 1 209 0.517699 1 Al f -1
+ 220 -0.478399 1 Al f 3 217 -0.394213 1 Al f 0
+ 218 0.291528 1 Al f 1 216 -0.276131 1 Al f -1
+ 227 0.235731 1 Al f 3 212 0.202413 1 Al f 2
+
+ Vector 27 Occ=0.000000D+00 E= 1.887325D-02
+ MO Center= -2.0D-05, -4.3D-06, -1.8D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 208 0.963954 1 Al f -2 212 0.558278 1 Al f 2
+ 215 -0.516908 1 Al f -2 207 -0.501943 1 Al f -3
+ 213 0.474852 1 Al f 3 209 -0.460068 1 Al f -1
+ 219 -0.299570 1 Al f 2 214 0.269295 1 Al f -3
+ 211 0.261764 1 Al f 1 220 -0.254577 1 Al f 3
+
+ Vector 28 Occ=0.000000D+00 E= 1.887446D-02
+ MO Center= -9.4D-06, -1.9D-05, -3.5D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 210 0.963121 1 Al f 0 211 0.735469 1 Al f 1
+ 217 -0.516612 1 Al f 0 212 -0.445088 1 Al f 2
+ 218 -0.394409 1 Al f 1 213 -0.365941 1 Al f 3
+ 209 0.350416 1 Al f -1 207 -0.295840 1 Al f -3
+ 224 0.254030 1 Al f 0 219 0.238608 1 Al f 2
+
+ Vector 29 Occ=0.000000D+00 E= 1.887946D-02
+ MO Center= -1.9D-05, -1.4D-05, -1.3D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 211 0.930784 1 Al f 1 212 0.791422 1 Al f 2
+ 208 -0.515926 1 Al f -2 218 -0.497218 1 Al f 1
+ 219 -0.422673 1 Al f 2 207 0.297813 1 Al f -3
+ 215 0.275410 1 Al f -2 209 0.262993 1 Al f -1
+ 225 0.245984 1 Al f 1 213 0.238390 1 Al f 3
+
+ Vector 30 Occ=0.000000D+00 E= 2.245345D-02
+ MO Center= -3.6D-05, -2.9D-05, -2.6D-05, r^2= 1.3D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 9.500317 1 Al s 2 -9.223276 1 Al s
+ 4 -4.616452 1 Al s 1 3.441917 1 Al s
+ 7 -1.737094 1 Al s 8 1.142338 1 Al s
+ 6 1.009583 1 Al s 5 0.974267 1 Al s
+ 9 -0.793749 1 Al s 140 0.318024 1 Al d 1
+
+ Vector 31 Occ=0.000000D+00 E= 2.399309D-02
+ MO Center= 2.1D-06, 1.4D-06, 1.2D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 299 0.835053 1 Al g -3 298 0.681998 1 Al g -4
+ 300 0.621674 1 Al g -2 308 -0.395839 1 Al g -3
+ 301 0.340805 1 Al g -1 307 -0.323235 1 Al g -4
+ 309 -0.294595 1 Al g -2 306 0.267423 1 Al g 4
+ 302 -0.172485 1 Al g 0 317 0.169300 1 Al g -3
+
+ Vector 32 Occ=0.000000D+00 E= 2.399350D-02
+ MO Center= 2.1D-06, 1.5D-06, 1.2D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 305 0.837534 1 Al g 3 306 -0.677914 1 Al g 4
+ 304 -0.624728 1 Al g 2 314 -0.397027 1 Al g 3
+ 315 0.321373 1 Al g 4 313 0.296130 1 Al g 2
+ 303 0.291105 1 Al g 1 298 0.269474 1 Al g -4
+ 301 -0.243125 1 Al g -1 323 0.169815 1 Al g 3
+
+ Vector 33 Occ=0.000000D+00 E= 2.405802D-02
+ MO Center= -3.2D-06, -2.7D-06, -2.3D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 306 0.833733 1 Al g 4 301 -0.754466 1 Al g -1
+ 304 -0.472829 1 Al g 2 303 0.428631 1 Al g 1
+ 315 -0.393251 1 Al g 4 310 0.355771 1 Al g -1
+ 302 -0.277027 1 Al g 0 313 0.222883 1 Al g 2
+ 300 -0.203195 1 Al g -2 312 -0.202150 1 Al g 1
+
+ Vector 34 Occ=0.000000D+00 E= 2.405983D-02
+ MO Center= -3.3D-06, -2.6D-06, -2.6D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 298 0.832199 1 Al g -4 302 0.622868 1 Al g 0
+ 300 -0.501307 1 Al g -2 301 -0.480367 1 Al g -1
+ 307 -0.392603 1 Al g -4 304 0.378816 1 Al g 2
+ 311 -0.293848 1 Al g 0 303 -0.281172 1 Al g 1
+ 309 0.236482 1 Al g -2 310 0.226653 1 Al g -1
+
+ Vector 35 Occ=0.000000D+00 E= 2.411661D-02
+ MO Center= -6.7D-06, -5.1D-06, -4.6D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 302 0.776596 1 Al g 0 298 -0.624754 1 Al g -4
+ 299 0.576872 1 Al g -3 301 -0.429531 1 Al g -1
+ 300 0.402424 1 Al g -2 311 -0.366320 1 Al g 0
+ 307 0.294701 1 Al g -4 303 0.289489 1 Al g 1
+ 308 -0.272131 1 Al g -3 310 0.202594 1 Al g -1
+
+ Vector 36 Occ=0.000000D+00 E= 2.411888D-02
+ MO Center= -6.9D-06, -5.2D-06, -5.1D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 301 0.703226 1 Al g -1 306 0.608028 1 Al g 4
+ 305 0.531903 1 Al g 3 302 0.526285 1 Al g 0
+ 300 -0.416046 1 Al g -2 304 -0.393491 1 Al g 2
+ 310 -0.331817 1 Al g -1 315 -0.286936 1 Al g 4
+ 314 -0.250994 1 Al g 3 311 -0.248322 1 Al g 0
+
+ Vector 37 Occ=0.000000D+00 E= 2.415107D-02
+ MO Center= -1.4D-05, -1.6D-05, -8.6D-06, r^2= 1.8D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 303 0.959685 1 Al g 1 299 -0.616628 1 Al g -3
+ 312 -0.452597 1 Al g 1 304 0.370009 1 Al g 2
+ 298 0.320002 1 Al g -4 308 0.290797 1 Al g -3
+ 300 0.283290 1 Al g -2 302 0.280151 1 Al g 0
+ 301 0.234166 1 Al g -1 321 0.196377 1 Al g 1
+
+ Vector 38 Occ=0.000000D+00 E= 2.415136D-02
+ MO Center= -2.8D-06, 2.4D-06, -3.7D-06, r^2= 1.8D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 305 0.773679 1 Al g 3 300 0.634272 1 Al g -2
+ 303 -0.552987 1 Al g 1 306 0.407058 1 Al g 4
+ 314 -0.364864 1 Al g 3 304 0.336011 1 Al g 2
+ 309 -0.299060 1 Al g -2 299 -0.294915 1 Al g -3
+ 301 -0.295257 1 Al g -1 312 0.260800 1 Al g 1
+
+ Vector 39 Occ=0.000000D+00 E= 2.417237D-02
+ MO Center= -9.7D-06, -7.6D-06, -6.6D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 304 0.775789 1 Al g 2 300 -0.539050 1 Al g -2
+ 302 -0.538410 1 Al g 0 299 0.532358 1 Al g -3
+ 3 -0.490460 1 Al s 2 0.458264 1 Al s
+ 305 0.401670 1 Al g 3 313 -0.366318 1 Al g 2
+ 303 0.334403 1 Al g 1 309 0.254552 1 Al g -2
+
+ Vector 40 Occ=0.000000D+00 E= 2.589041D-02
+ MO Center= -9.3D-06, -2.4D-05, -3.1D-06, r^2= 7.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 1.169510 1 Al d -2 138 -1.090278 1 Al d -1
+ 132 -0.861111 1 Al d -2 139 0.809936 1 Al d 0
+ 133 0.802706 1 Al d -1 134 -0.596324 1 Al d 0
+ 147 0.332980 1 Al d -2 142 -0.315970 1 Al d -2
+ 140 0.312335 1 Al d 1 148 -0.310407 1 Al d -1
+
+ Vector 41 Occ=0.000000D+00 E= 2.589079D-02
+ MO Center= -5.4D-05, -2.7D-05, -4.3D-05, r^2= 7.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 139 1.367203 1 Al d 0 141 -1.020115 1 Al d 2
+ 134 -1.006679 1 Al d 0 136 0.751092 1 Al d 2
+ 138 0.626445 1 Al d -1 133 -0.461239 1 Al d -1
+ 149 0.389270 1 Al d 0 144 -0.369423 1 Al d 0
+ 151 -0.290441 1 Al d 2 146 0.275609 1 Al d 2
+
+ Vector 42 Occ=0.000000D+00 E= 2.759124D-02
+ MO Center= -6.9D-05, -5.5D-05, -5.0D-05, r^2= 7.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 2.752650 1 Al s 2 -2.371366 1 Al s
+ 140 -1.537336 1 Al d 1 4 -1.410667 1 Al s
+ 135 1.069128 1 Al d 1 1 0.820555 1 Al s
+ 141 -0.640709 1 Al d 2 7 -0.517759 1 Al s
+ 139 -0.507829 1 Al d 0 138 -0.482410 1 Al d -1
+
+ Vector 43 Occ=0.000000D+00 E= 2.906092D-02
+ MO Center= 4.1D-05, 3.3D-05, 3.1D-05, r^2= 1.3D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 53 5.362259 1 Al pz 51 -4.957787 1 Al px
+ 50 -4.275212 1 Al pz 48 3.952891 1 Al px
+ 56 -3.831246 1 Al pz 54 3.542339 1 Al px
+ 59 2.533380 1 Al pz 57 -2.342440 1 Al px
+ 52 1.558545 1 Al py 62 -1.531942 1 Al pz
+
+ Vector 44 Occ=0.000000D+00 E= 2.915690D-02
+ MO Center= 1.6D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 416 0.733250 1 Al h -4 417 0.657210 1 Al h -3
+ 415 0.496377 1 Al h -5 418 0.413635 1 Al h -2
+ 425 -0.330871 1 Al h 5 427 -0.302738 1 Al h -4
+ 428 -0.271312 1 Al h -3 424 0.214432 1 Al h 4
+ 426 -0.204918 1 Al h -5 419 0.200054 1 Al h -1
+
+ Vector 45 Occ=0.000000D+00 E= 2.915709D-02
+ MO Center= 1.6D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 424 0.733289 1 Al h 4 423 -0.658304 1 Al h 3
+ 425 -0.496814 1 Al h 5 422 0.412932 1 Al h 2
+ 415 -0.330507 1 Al h -5 435 -0.302762 1 Al h 4
+ 434 0.271792 1 Al h 3 416 -0.215125 1 Al h -4
+ 436 0.205112 1 Al h 5 421 -0.177005 1 Al h 1
+
+ Vector 46 Occ=0.000000D+00 E= 2.921957D-02
+ MO Center= 1.1D-05, 8.2D-06, 7.5D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 415 0.702065 1 Al h -5 422 0.643092 1 Al h 2
+ 420 0.447804 1 Al h 0 421 -0.422774 1 Al h 1
+ 425 0.295544 1 Al h 5 423 -0.289982 1 Al h 3
+ 426 -0.289717 1 Al h -5 433 -0.265338 1 Al h 2
+ 416 0.215740 1 Al h -4 418 -0.208510 1 Al h -2
+
+ Vector 47 Occ=0.000000D+00 E= 2.921970D-02
+ MO Center= 1.1D-05, 8.2D-06, 7.5D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 425 0.701848 1 Al h 5 419 0.675088 1 Al h -1
+ 418 0.570399 1 Al h -2 417 0.305901 1 Al h -3
+ 415 -0.302503 1 Al h -5 436 -0.289628 1 Al h 5
+ 430 -0.278582 1 Al h -1 429 -0.235396 1 Al h -2
+ 424 -0.222055 1 Al h 4 423 -0.202470 1 Al h 3
+
+ Vector 48 Occ=0.000000D+00 E= 2.927087D-02
+ MO Center= 6.3D-06, 5.1D-06, 4.7D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 419 0.871209 1 Al h -1 425 -0.651910 1 Al h 5
+ 430 -0.359615 1 Al h -1 424 -0.327438 1 Al h 4
+ 417 -0.320761 1 Al h -3 423 0.322333 1 Al h 3
+ 436 0.269121 1 Al h 5 421 -0.251378 1 Al h 1
+ 416 -0.163562 1 Al h -4
+
+ Vector 49 Occ=0.000000D+00 E= 2.927145D-02
+ MO Center= 6.4D-06, 5.0D-06, 4.5D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 420 0.812064 1 Al h 0 415 -0.642526 1 Al h -5
+ 417 0.439775 1 Al h -3 423 0.403388 1 Al h 3
+ 431 -0.335290 1 Al h 0 416 0.291947 1 Al h -4
+ 426 0.265288 1 Al h -5 422 0.183354 1 Al h 2
+ 428 -0.181525 1 Al h -3 434 -0.166506 1 Al h 3
+
+ Vector 50 Occ=0.000000D+00 E= 2.930813D-02
+ MO Center= 3.8D-06, 2.9D-06, 2.6D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 416 0.647410 1 Al h -4 421 -0.633639 1 Al h 1
+ 420 -0.512877 1 Al h 0 418 -0.498159 1 Al h -2
+ 415 -0.382483 1 Al h -5 427 -0.267366 1 Al h -4
+ 432 0.261674 1 Al h 1 425 0.216985 1 Al h 5
+ 422 -0.211488 1 Al h 2 431 0.211796 1 Al h 0
+
+ Vector 51 Occ=0.000000D+00 E= 2.930867D-02
+ MO Center= 3.5D-06, 3.0D-06, 2.6D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 418 0.597704 1 Al h -2 424 -0.583216 1 Al h 4
+ 422 0.501166 1 Al h 2 419 -0.478337 1 Al h -1
+ 425 -0.370734 1 Al h 5 420 -0.340012 1 Al h 0
+ 421 -0.265353 1 Al h 1 429 -0.246850 1 Al h -2
+ 415 -0.239896 1 Al h -5 435 0.240873 1 Al h 4
+
+ Vector 52 Occ=0.000000D+00 E= 2.933284D-02
+ MO Center= -5.8D-06, -7.4D-06, -2.8D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 421 0.680120 1 Al h 1 422 0.633425 1 Al h 2
+ 416 0.429201 1 Al h -4 417 -0.406514 1 Al h -3
+ 423 0.380416 1 Al h 3 424 0.294407 1 Al h 4
+ 432 -0.281109 1 Al h 1 419 0.271123 1 Al h -1
+ 433 -0.261775 1 Al h 2 420 -0.230183 1 Al h 0
+
+ Vector 53 Occ=0.000000D+00 E= 2.933303D-02
+ MO Center= 9.3D-06, 1.1D-05, 6.1D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 423 0.620451 1 Al h 3 424 0.605915 1 Al h 4
+ 418 0.552430 1 Al h -2 421 -0.552371 1 Al h 1
+ 417 -0.387730 1 Al h -3 434 -0.256445 1 Al h 3
+ 435 -0.250415 1 Al h 4 429 -0.228342 1 Al h -2
+ 432 0.228309 1 Al h 1 425 0.219637 1 Al h 5
+
+ Vector 54 Occ=0.000000D+00 E= 2.933972D-02
+ MO Center= 1.3D-06, 1.0D-06, 1.2D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 417 0.647547 1 Al h -3 420 -0.501756 1 Al h 0
+ 422 0.498303 1 Al h 2 423 0.493161 1 Al h 3
+ 416 -0.456921 1 Al h -4 418 -0.344591 1 Al h -2
+ 421 -0.278635 1 Al h 1 428 -0.267575 1 Al h -3
+ 431 0.207412 1 Al h 0 433 -0.205927 1 Al h 2
+
+ Vector 55 Occ=0.000000D+00 E= 2.945452D-02
+ MO Center= -1.3D-04, -9.8D-05, -8.9D-05, r^2= 6.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 1.443298 1 Al d -2 138 1.114677 1 Al d -1
+ 132 -0.942578 1 Al d -2 133 -0.727938 1 Al d -1
+ 139 -0.635638 1 Al d 0 142 -0.451718 1 Al d -2
+ 140 0.443084 1 Al d 1 134 0.415112 1 Al d 0
+ 141 -0.392705 1 Al d 2 147 0.381374 1 Al d -2
+
+ Vector 56 Occ=0.000000D+00 E= 2.945503D-02
+ MO Center= -1.3D-04, -9.8D-05, -8.9D-05, r^2= 6.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 141 1.452406 1 Al d 2 136 -0.948517 1 Al d 2
+ 140 -0.953019 1 Al d 1 138 0.805582 1 Al d -1
+ 135 0.622362 1 Al d 1 139 0.561419 1 Al d 0
+ 133 -0.526094 1 Al d -1 146 -0.454444 1 Al d 2
+ 151 0.383774 1 Al d 2 134 -0.366663 1 Al d 0
+
+ Vector 57 Occ=0.000000D+00 E= 3.085293D-02
+ MO Center= 1.1D-04, 9.3D-05, 7.7D-05, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 6.521327 1 Al py 49 -4.960468 1 Al py
+ 55 -4.756325 1 Al py 53 -3.735705 1 Al pz
+ 58 3.083379 1 Al py 50 2.841548 1 Al pz
+ 56 2.724670 1 Al pz 51 -1.990181 1 Al px
+ 61 -1.852603 1 Al py 59 -1.766313 1 Al pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.085420D-02
+ MO Center= 2.1D-04, 1.6D-04, 1.5D-04, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 51 5.462538 1 Al px 48 -4.155212 1 Al px
+ 54 -3.984138 1 Al px 52 3.909119 1 Al py
+ 53 3.914187 1 Al pz 49 -2.973503 1 Al py
+ 50 -2.977297 1 Al pz 55 -2.851075 1 Al py
+ 56 -2.854773 1 Al pz 57 2.582861 1 Al px
+
+ Vector 59 Occ=0.000000D+00 E= 3.718768D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 515 0.536491 1 Al i -5 516 0.444351 1 Al i -4
+ 514 0.397580 1 Al i -6 523 0.316503 1 Al i 3
+ 524 -0.310891 1 Al i 4 517 0.246395 1 Al i -3
+ 522 -0.232376 1 Al i 2 525 0.175464 1 Al i 5
+
+ Vector 60 Occ=0.000000D+00 E= 3.718790D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 525 0.539977 1 Al i 5 524 -0.440229 1 Al i 4
+ 526 -0.410290 1 Al i 6 517 -0.317679 1 Al i -3
+ 516 -0.307214 1 Al i -4 523 0.242477 1 Al i 3
+ 518 -0.223381 1 Al i -2 515 -0.172251 1 Al i -5
+
+ Vector 61 Occ=0.000000D+00 E= 3.723573D-02
+ MO Center= 2.6D-05, 1.9D-05, 1.8D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 526 0.498808 1 Al i 6 518 -0.450769 1 Al i -2
+ 517 -0.427648 1 Al i -3 519 -0.339670 1 Al i -1
+ 514 0.279436 1 Al i -6 515 0.243801 1 Al i -5
+ 525 -0.220314 1 Al i 5 520 0.185969 1 Al i 0
+
+ Vector 62 Occ=0.000000D+00 E= 3.723669D-02
+ MO Center= 2.5D-05, 2.0D-05, 1.8D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 514 0.489181 1 Al i -6 522 0.469460 1 Al i 2
+ 523 -0.426400 1 Al i 3 526 -0.277108 1 Al i 6
+ 521 -0.264799 1 Al i 1 519 0.233045 1 Al i -1
+ 525 0.232508 1 Al i 5 515 0.229406 1 Al i -5
+ 520 0.206155 1 Al i 0
+
+ Vector 63 Occ=0.000000D+00 E= 3.728105D-02
+ MO Center= 2.1D-05, 1.6D-05, 1.6D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 519 0.475515 1 Al i -1 514 -0.435184 1 Al i -6
+ 524 -0.412968 1 Al i 4 520 0.353423 1 Al i 0
+ 526 0.300923 1 Al i 6 521 -0.286314 1 Al i 1
+ 522 0.264968 1 Al i 2
+
+ Vector 64 Occ=0.000000D+00 E= 3.728187D-02
+ MO Center= 2.1D-05, 1.6D-05, 1.5D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 519 0.472558 1 Al i -1 526 0.429248 1 Al i 6
+ 516 -0.411164 1 Al i -4 520 -0.411817 1 Al i 0
+ 514 0.318742 1 Al i -6 518 0.255076 1 Al i -2
+ 522 -0.185360 1 Al i 2 524 -0.162954 1 Al i 4
+
+ Vector 65 Occ=0.000000D+00 E= 3.731572D-02
+ MO Center= 1.7D-05, 1.4D-05, 1.3D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 519 0.507444 1 Al i -1 525 -0.445608 1 Al i 5
+ 518 -0.438530 1 Al i -2 526 -0.404959 1 Al i 6
+ 522 -0.300433 1 Al i 2 521 -0.173644 1 Al i 1
+ 517 -0.169980 1 Al i -3 523 0.159915 1 Al i 3
+
+ Vector 66 Occ=0.000000D+00 E= 3.731719D-02
+ MO Center= 1.8D-05, 1.4D-05, 1.3D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 520 0.579388 1 Al i 0 515 -0.412023 1 Al i -5
+ 514 0.399929 1 Al i -6 517 0.374192 1 Al i -3
+ 523 0.312916 1 Al i 3 521 0.224060 1 Al i 1
+ 516 -0.174127 1 Al i -4
+
+ Vector 67 Occ=0.000000D+00 E= 3.734505D-02
+ MO Center= 1.5D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 518 0.555980 1 Al i -2 525 -0.437335 1 Al i 5
+ 523 0.403890 1 Al i 3 522 0.386467 1 Al i 2
+ 517 -0.327380 1 Al i -3 526 -0.231232 1 Al i 6
+ 524 -0.156622 1 Al i 4
+
+ Vector 68 Occ=0.000000D+00 E= 3.734534D-02
+ MO Center= 1.5D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 521 0.693462 1 Al i 1 515 0.493268 1 Al i -5
+ 516 -0.357634 1 Al i -4 514 -0.242743 1 Al i -6
+ 519 0.216568 1 Al i -1
+
+ Vector 69 Occ=0.000000D+00 E= 3.736155D-02
+ MO Center= 4.1D-06, 1.4D-05, 6.5D-07, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 524 0.565835 1 Al i 4 523 0.472283 1 Al i 3
+ 525 0.386431 1 Al i 5 516 0.286366 1 Al i -4
+ 522 0.259246 1 Al i 2 517 -0.246215 1 Al i -3
+ 520 -0.183174 1 Al i 0 519 0.174435 1 Al i -1
+
+ Vector 70 Occ=0.000000D+00 E= 3.736206D-02
+ MO Center= 2.3D-05, 7.6D-06, 2.0D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 522 0.540214 1 Al i 2 520 -0.468241 1 Al i 0
+ 518 -0.399774 1 Al i -2 517 0.339909 1 Al i -3
+ 524 -0.297983 1 Al i 4 515 -0.216938 1 Al i -5
+ 521 0.217456 1 Al i 1 525 -0.162530 1 Al i 5
+
+ Vector 71 Occ=0.000000D+00 E= 3.736696D-02
+ MO Center= 1.4D-05, 1.1D-05, 9.9D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 516 0.513199 1 Al i -4 521 0.477020 1 Al i 1
+ 517 -0.439298 1 Al i -3 523 -0.362100 1 Al i 3
+ 515 -0.295535 1 Al i -5 524 -0.206453 1 Al i 4
+ 520 0.167170 1 Al i 0 519 0.155493 1 Al i -1
+
+ Vector 72 Occ=0.000000D+00 E= 4.630678D-02
+ MO Center= -1.8D-05, -1.4D-05, -1.3D-05, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 218 1.371651 1 Al f 1 219 1.172470 1 Al f 2
+ 215 -0.820929 1 Al f -2 211 -0.722185 1 Al f 1
+ 212 -0.617336 1 Al f 2 225 -0.483942 1 Al f 1
+ 214 0.442747 1 Al f -3 208 0.432229 1 Al f -2
+ 216 0.427462 1 Al f -1 226 -0.413627 1 Al f 2
+
+ Vector 73 Occ=0.000000D+00 E= 4.634299D-02
+ MO Center= -2.0D-05, -1.5D-05, -1.4D-05, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 216 1.525156 1 Al f -1 214 -1.204543 1 Al f -3
+ 209 -0.801472 1 Al f -1 217 -0.657628 1 Al f 0
+ 207 0.632963 1 Al f -3 223 -0.542527 1 Al f -1
+ 220 0.538338 1 Al f 3 221 0.428300 1 Al f -3
+ 210 0.345588 1 Al f 0 213 -0.282881 1 Al f 3
+
+ Vector 74 Occ=0.000000D+00 E= 4.634398D-02
+ MO Center= -2.0D-05, -1.5D-05, -1.4D-05, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 217 1.273833 1 Al f 0 220 1.227924 1 Al f 3
+ 218 -0.774845 1 Al f 1 210 -0.669345 1 Al f 0
+ 213 -0.645250 1 Al f 3 214 0.615387 1 Al f -3
+ 216 0.558352 1 Al f -1 224 -0.452946 1 Al f 0
+ 227 -0.436694 1 Al f 3 211 0.407164 1 Al f 1
+
+ Vector 75 Occ=0.000000D+00 E= 4.662055D-02
+ MO Center= -1.7D-05, -1.3D-05, -1.2D-05, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 219 1.056314 1 Al f 2 217 -1.021183 1 Al f 0
+ 220 0.867195 1 Al f 3 216 -0.836373 1 Al f -1
+ 215 0.727170 1 Al f -2 218 -0.653802 1 Al f 1
+ 212 -0.553401 1 Al f 2 210 0.534949 1 Al f 0
+ 213 -0.454304 1 Al f 3 209 0.438172 1 Al f -1
+
+ Vector 76 Occ=0.000000D+00 E= 4.662428D-02
+ MO Center= -1.5D-05, -1.2D-05, -1.1D-05, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 215 1.238339 1 Al f -2 218 1.026878 1 Al f 1
+ 217 1.018018 1 Al f 0 214 -0.837296 1 Al f -3
+ 208 -0.648723 1 Al f -2 211 -0.537938 1 Al f 1
+ 210 -0.533313 1 Al f 0 52 0.510172 1 Al py
+ 222 -0.443134 1 Al f -2 55 -0.437321 1 Al py
+
+ Vector 77 Occ=0.000000D+00 E= 4.753425D-02
+ MO Center= -1.7D-05, -1.3D-05, -1.2D-05, r^2= 8.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 220 1.386804 1 Al f 3 219 -1.302820 1 Al f 2
+ 213 -0.714765 1 Al f 3 212 0.671501 1 Al f 2
+ 216 -0.659053 1 Al f -1 218 0.657492 1 Al f 1
+ 227 -0.519876 1 Al f 3 226 0.488337 1 Al f 2
+ 215 -0.417115 1 Al f -2 217 -0.346946 1 Al f 0
+
+ Vector 78 Occ=0.000000D+00 E= 4.753918D-02
+ MO Center= -1.7D-05, -1.3D-05, -1.2D-05, r^2= 8.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 214 1.386552 1 Al f -3 215 1.294274 1 Al f -2
+ 216 0.755805 1 Al f -1 207 -0.714595 1 Al f -3
+ 208 -0.667008 1 Al f -2 221 -0.519530 1 Al f -3
+ 219 -0.488254 1 Al f 2 222 -0.485188 1 Al f -2
+ 217 -0.471021 1 Al f 0 209 -0.389527 1 Al f -1
+
+ Vector 79 Occ=0.000000D+00 E= 5.602840D-02
+ MO Center= -2.0D-06, -7.4D-07, -2.3D-06, r^2= 6.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 139 1.981278 1 Al d 0 137 1.781134 1 Al d -2
+ 144 -1.491801 1 Al d 0 138 -1.372548 1 Al d -1
+ 142 -1.341095 1 Al d -2 143 1.033477 1 Al d -1
+ 134 -0.839103 1 Al d 0 132 -0.754333 1 Al d -2
+ 133 0.581305 1 Al d -1 140 0.357062 1 Al d 1
+
+ Vector 80 Occ=0.000000D+00 E= 5.602853D-02
+ MO Center= -1.5D-05, -1.3D-05, -1.1D-05, r^2= 6.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 141 1.720258 1 Al d 2 139 -1.707405 1 Al d 0
+ 138 -1.549776 1 Al d -1 146 -1.295243 1 Al d 2
+ 144 1.285575 1 Al d 0 143 1.166956 1 Al d -1
+ 137 0.742916 1 Al d -2 136 -0.728544 1 Al d 2
+ 134 0.723084 1 Al d 0 133 0.656350 1 Al d -1
+
+ Vector 81 Occ=0.000000D+00 E= 5.706403D-02
+ MO Center= -2.6D-06, -2.7D-06, -2.9D-06, r^2= 6.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 4.311987 1 Al s 4 -3.326822 1 Al s
+ 2 -2.461472 1 Al s 140 2.408282 1 Al d 1
+ 145 -1.840136 1 Al d 1 135 -1.011988 1 Al d 1
+ 141 1.001847 1 Al d 2 7 -0.798621 1 Al s
+ 139 0.797235 1 Al d 0 146 -0.765427 1 Al d 2
+
+ Vector 82 Occ=0.000000D+00 E= 5.842183D-02
+ MO Center= -4.1D-06, -5.5D-06, -2.0D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 315 0.937563 1 Al g 4 313 -0.857098 1 Al g 2
+ 310 -0.840367 1 Al g -1 312 0.841466 1 Al g 1
+ 309 -0.566231 1 Al g -2 314 -0.522208 1 Al g 3
+ 306 -0.453154 1 Al g 4 304 0.414449 1 Al g 2
+ 301 0.406191 1 Al g -1 303 -0.406889 1 Al g 1
+
+ Vector 83 Occ=0.000000D+00 E= 5.842880D-02
+ MO Center= -5.2D-06, -3.8D-06, -3.4D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 312 1.002371 1 Al g 1 314 -0.729218 1 Al g 3
+ 311 0.693304 1 Al g 0 310 0.687500 1 Al g -1
+ 315 -0.687401 1 Al g 4 309 -0.651709 1 Al g -2
+ 307 0.525714 1 Al g -4 303 -0.485095 1 Al g 1
+ 305 0.352827 1 Al g 3 321 -0.342267 1 Al g 1
+
+ Vector 84 Occ=0.000000D+00 E= 5.842992D-02
+ MO Center= -1.2D-05, -5.2D-06, -9.1D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 308 0.945249 1 Al g -3 312 -0.940368 1 Al g 1
+ 309 -0.749141 1 Al g -2 314 -0.648723 1 Al g 3
+ 313 -0.610667 1 Al g 2 315 -0.577864 1 Al g 4
+ 299 -0.457331 1 Al g -3 303 0.454930 1 Al g 1
+ 307 -0.405481 1 Al g -4 300 0.362483 1 Al g -2
+
+ Vector 85 Occ=0.000000D+00 E= 5.843498D-02
+ MO Center= -5.5D-06, -5.6D-06, -3.6D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 307 1.095439 1 Al g -4 310 -0.865783 1 Al g -1
+ 311 0.736468 1 Al g 0 312 -0.648374 1 Al g 1
+ 309 -0.640005 1 Al g -2 298 -0.529460 1 Al g -4
+ 313 0.483910 1 Al g 2 301 0.418527 1 Al g -1
+ 316 -0.376999 1 Al g -4 302 -0.355935 1 Al g 0
+
+ Vector 86 Occ=0.000000D+00 E= 5.852775D-02
+ MO Center= -8.1D-06, -3.2D-06, -6.7D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 313 1.069908 1 Al g 2 308 0.935731 1 Al g -3
+ 309 -0.653747 1 Al g -2 314 0.618422 1 Al g 3
+ 312 0.591815 1 Al g 1 307 -0.540789 1 Al g -4
+ 304 -0.517229 1 Al g 2 311 -0.455327 1 Al g 0
+ 299 -0.452323 1 Al g -3 322 -0.367162 1 Al g 2
+
+ Vector 87 Occ=0.000000D+00 E= 5.853122D-02
+ MO Center= -7.3D-06, -8.6D-06, -4.4D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 311 1.299848 1 Al g 0 307 -0.789995 1 Al g -4
+ 309 0.682780 1 Al g -2 308 0.645974 1 Al g -3
+ 302 -0.628139 1 Al g 0 310 -0.594865 1 Al g -1
+ 320 -0.447563 1 Al g 0 298 0.381727 1 Al g -4
+ 300 -0.329980 1 Al g -2 299 -0.312112 1 Al g -3
+
+ Vector 88 Occ=0.000000D+00 E= 5.853848D-02
+ MO Center= -6.5D-06, -5.2D-06, -4.6D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 310 1.027255 1 Al g -1 315 0.882365 1 Al g 4
+ 314 0.780443 1 Al g 3 311 0.744198 1 Al g 0
+ 313 -0.567192 1 Al g 2 309 -0.550098 1 Al g -2
+ 301 -0.496344 1 Al g -1 306 -0.426328 1 Al g 4
+ 305 -0.377092 1 Al g 3 302 -0.359567 1 Al g 0
+
+ Vector 89 Occ=0.000000D+00 E= 5.901838D-02
+ MO Center= -1.4D-06, -1.2D-06, -1.3D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 308 1.192681 1 Al g -3 307 0.911217 1 Al g -4
+ 309 0.895317 1 Al g -2 299 -0.572797 1 Al g -3
+ 310 0.536598 1 Al g -1 315 0.538234 1 Al g 4
+ 298 -0.437604 1 Al g -4 300 -0.429955 1 Al g -2
+ 317 -0.421355 1 Al g -3 316 -0.322071 1 Al g -4
+
+ Vector 90 Occ=0.000000D+00 E= 5.902478D-02
+ MO Center= -1.5D-06, -1.4D-06, -1.3D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 314 1.182380 1 Al g 3 313 -0.921409 1 Al g 2
+ 315 -0.918150 1 Al g 4 305 -0.567808 1 Al g 3
+ 307 0.536334 1 Al g -4 304 0.442487 1 Al g 2
+ 306 0.440925 1 Al g 4 312 0.439533 1 Al g 1
+ 323 -0.417795 1 Al g 3 322 0.325595 1 Al g 2
+
+ Vector 91 Occ=0.000000D+00 E= 5.969142D-02
+ MO Center= -2.2D-05, -1.7D-05, -1.6D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 1.943075 1 Al d -2 142 -1.558942 1 Al d -2
+ 138 1.312528 1 Al d -1 139 -1.089370 1 Al d 0
+ 143 -1.053035 1 Al d -1 141 -1.042271 1 Al d 2
+ 140 0.948564 1 Al d 1 144 0.874019 1 Al d 0
+ 146 0.836282 1 Al d 2 132 -0.797605 1 Al d -2
+
+ Vector 92 Occ=0.000000D+00 E= 5.969343D-02
+ MO Center= -2.2D-05, -1.7D-05, -1.6D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 141 1.930759 1 Al d 2 146 -1.548868 1 Al d 2
+ 138 1.515986 1 Al d -1 143 -1.216218 1 Al d -1
+ 140 -1.202352 1 Al d 1 145 0.964809 1 Al d 1
+ 137 0.926110 1 Al d -2 136 -0.792551 1 Al d 2
+ 142 -0.743013 1 Al d -2 133 -0.622300 1 Al d -1
+
+ Vector 93 Occ=0.000000D+00 E= 6.589223D-02
+ MO Center= -1.2D-04, -9.3D-05, -8.3D-05, r^2= 7.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 18.039929 1 Al s 4 -15.022137 1 Al s
+ 2 -9.660937 1 Al s 7 -3.541272 1 Al s
+ 8 3.277297 1 Al s 6 2.854943 1 Al s
+ 5 2.834543 1 Al s 1 2.565283 1 Al s
+ 9 -1.729284 1 Al s 10 0.712111 1 Al s
+
+ Vector 94 Occ=0.000000D+00 E= 6.863478D-02
+ MO Center= 1.1D-05, 9.1D-06, 9.2D-06, r^2= 8.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 9.637440 1 Al pz 54 -8.916300 1 Al px
+ 53 -8.674571 1 Al pz 51 8.025533 1 Al px
+ 59 -5.788600 1 Al pz 57 5.355389 1 Al px
+ 50 4.048038 1 Al pz 48 -3.745160 1 Al px
+ 62 3.225233 1 Al pz 60 -2.983848 1 Al px
+
+ Vector 95 Occ=0.000000D+00 E= 6.918194D-02
+ MO Center= 2.4D-05, 2.2D-05, 1.5D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 426 0.892513 1 Al h -5 436 -0.723040 1 Al h 5
+ 429 -0.690984 1 Al h -2 431 0.675216 1 Al h 0
+ 430 -0.644003 1 Al h -1 428 -0.494123 1 Al h -3
+ 415 -0.406068 1 Al h -5 425 0.328955 1 Al h 5
+ 418 0.314339 1 Al h -2 420 -0.307211 1 Al h 0
+
+ Vector 96 Occ=0.000000D+00 E= 6.918480D-02
+ MO Center= 2.4D-05, 1.3D-05, 1.9D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 433 1.049229 1 Al h 2 432 -0.635187 1 Al h 1
+ 426 0.605998 1 Al h -5 436 0.571626 1 Al h 5
+ 435 -0.541108 1 Al h 4 422 -0.477367 1 Al h 2
+ 434 -0.459630 1 Al h 3 444 -0.334143 1 Al h 2
+ 427 0.322986 1 Al h -4 430 0.296711 1 Al h -1
+
+ Vector 97 Occ=0.000000D+00 E= 6.920111D-02
+ MO Center= 1.6D-05, 1.1D-05, 1.3D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 427 0.924949 1 Al h -4 429 -0.861530 1 Al h -2
+ 432 -0.773464 1 Al h 1 431 -0.542088 1 Al h 0
+ 416 -0.420852 1 Al h -4 418 0.391979 1 Al h -2
+ 433 -0.378415 1 Al h 2 428 -0.362675 1 Al h -3
+ 421 0.351930 1 Al h 1 438 -0.293694 1 Al h -4
+
+ Vector 98 Occ=0.000000D+00 E= 6.920732D-02
+ MO Center= 7.1D-06, 1.7D-05, 9.4D-06, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 430 1.038830 1 Al h -1 429 -0.709256 1 Al h -2
+ 431 0.618440 1 Al h 0 436 0.590993 1 Al h 5
+ 435 0.558574 1 Al h 4 419 -0.472623 1 Al h -1
+ 441 -0.330404 1 Al h -1 418 0.322707 1 Al h -2
+ 428 0.320525 1 Al h -3 427 -0.291660 1 Al h -4
+
+ Vector 99 Occ=0.000000D+00 E= 6.922964D-02
+ MO Center= 2.1D-05, 8.8D-06, 1.1D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 434 0.973390 1 Al h 3 433 0.712148 1 Al h 2
+ 428 0.616563 1 Al h -3 436 -0.602025 1 Al h 5
+ 429 -0.498920 1 Al h -2 432 -0.484954 1 Al h 1
+ 54 0.469560 1 Al px 423 -0.442790 1 Al h 3
+ 51 -0.422404 1 Al px 426 -0.423544 1 Al h -5
+
+ Vector 100 Occ=0.000000D+00 E= 6.923506D-02
+ MO Center= 1.8D-05, 1.3D-05, 1.2D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 430 1.076460 1 Al h -1 428 -0.841938 1 Al h -3
+ 436 -0.768320 1 Al h 5 419 -0.489621 1 Al h -1
+ 435 -0.475919 1 Al h 4 417 0.382970 1 Al h -3
+ 425 0.349470 1 Al h 5 441 -0.343284 1 Al h -1
+ 431 -0.313637 1 Al h 0 433 -0.307299 1 Al h 2
+
+ Vector 101 Occ=0.000000D+00 E= 6.924732D-02
+ MO Center= 1.6D-05, 1.2D-05, 1.2D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 431 1.258032 1 Al h 0 426 -0.817536 1 Al h -5
+ 427 0.618892 1 Al h -4 420 -0.572184 1 Al h 0
+ 54 -0.413022 1 Al px 435 -0.401362 1 Al h 4
+ 442 -0.400448 1 Al h 0 56 0.377432 1 Al pz
+ 51 0.371815 1 Al px 415 0.371815 1 Al h -5
+
+ Vector 102 Occ=0.000000D+00 E= 6.925903D-02
+ MO Center= 6.1D-06, 8.6D-07, 5.7D-06, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 432 1.066349 1 Al h 1 433 0.770660 1 Al h 2
+ 427 0.648750 1 Al h -4 428 -0.598922 1 Al h -3
+ 56 0.548897 1 Al pz 55 -0.538552 1 Al py
+ 421 -0.484992 1 Al h 1 53 -0.482529 1 Al pz
+ 52 0.470571 1 Al py 434 0.360104 1 Al h 3
+
+ Vector 103 Occ=0.000000D+00 E= 6.926168D-02
+ MO Center= 2.2D-05, 2.3D-05, 1.5D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 434 0.909458 1 Al h 3 435 0.794761 1 Al h 4
+ 429 0.780559 1 Al h -2 432 -0.711885 1 Al h 1
+ 55 -0.546580 1 Al py 428 -0.541009 1 Al h -3
+ 52 0.478367 1 Al py 54 -0.469470 1 Al px
+ 423 -0.413628 1 Al h 3 51 0.410237 1 Al px
+
+ Vector 104 Occ=0.000000D+00 E= 6.948185D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 427 1.059720 1 Al h -4 428 0.815483 1 Al h -3
+ 426 0.784295 1 Al h -5 416 -0.481080 1 Al h -4
+ 429 0.440695 1 Al h -2 433 -0.395145 1 Al h 2
+ 417 -0.370195 1 Al h -3 415 -0.356042 1 Al h -5
+ 438 -0.343242 1 Al h -4 434 0.333155 1 Al h 3
+
+ Vector 105 Occ=0.000000D+00 E= 6.948880D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 435 1.052970 1 Al h 4 434 -0.829390 1 Al h 3
+ 436 -0.789992 1 Al h 5 424 -0.478001 1 Al h 4
+ 433 0.478481 1 Al h 2 423 0.376496 1 Al h 3
+ 425 0.358618 1 Al h 5 429 0.339633 1 Al h -2
+ 446 -0.341132 1 Al h 4 428 0.328899 1 Al h -3
+
+ Vector 106 Occ=0.000000D+00 E= 7.110900D-02
+ MO Center= 1.3D-04, 9.4D-05, 9.5D-05, r^2= 7.9D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 54 9.606702 1 Al px 51 -8.464245 1 Al px
+ 56 6.904172 1 Al pz 55 6.824279 1 Al py
+ 53 -6.083027 1 Al pz 52 -6.012642 1 Al py
+ 57 -5.876078 1 Al px 59 -4.223128 1 Al pz
+ 58 -4.174287 1 Al py 48 3.880129 1 Al px
+
+ Vector 107 Occ=0.000000D+00 E= 7.111333D-02
+ MO Center= 1.2D-05, 1.8D-05, 6.4D-06, r^2= 7.9D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 11.480549 1 Al py 52 -10.115344 1 Al py
+ 58 -7.022124 1 Al py 56 -6.534577 1 Al pz
+ 53 5.757516 1 Al pz 49 4.636957 1 Al py
+ 59 3.996870 1 Al pz 61 3.905757 1 Al py
+ 54 -3.458445 1 Al px 51 3.047222 1 Al px
+
+ Vector 108 Occ=0.000000D+00 E= 9.444740D-02
+ MO Center= -1.1D-05, -8.7D-06, -8.0D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 225 1.571367 1 Al f 1 218 -1.398828 1 Al f 1
+ 226 1.354201 1 Al f 2 219 -1.205508 1 Al f 2
+ 222 -0.944610 1 Al f -2 215 0.840846 1 Al f -2
+ 221 0.513863 1 Al f -3 211 0.505492 1 Al f 1
+ 223 0.498213 1 Al f -1 214 -0.457504 1 Al f -3
+
+ Vector 109 Occ=0.000000D+00 E= 9.482047D-02
+ MO Center= -1.2D-05, -9.3D-06, -8.6D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 223 1.723165 1 Al f -1 216 -1.527286 1 Al f -1
+ 221 -1.418481 1 Al f -3 214 1.257356 1 Al f -3
+ 224 -0.822259 1 Al f 0 217 0.728783 1 Al f 0
+ 209 0.551233 1 Al f -1 227 0.550530 1 Al f 3
+ 220 -0.487990 1 Al f 3 230 -0.479040 1 Al f -1
+
+ Vector 110 Occ=0.000000D+00 E= 9.482206D-02
+ MO Center= -1.2D-05, -9.3D-06, -8.5D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 224 1.432444 1 Al f 0 227 1.436824 1 Al f 3
+ 217 -1.269740 1 Al f 0 220 -1.273555 1 Al f 3
+ 225 -0.907357 1 Al f 1 218 0.804224 1 Al f 1
+ 223 0.721852 1 Al f -1 216 -0.639817 1 Al f -1
+ 221 0.639672 1 Al f -3 214 -0.566936 1 Al f -3
+
+ Vector 111 Occ=0.000000D+00 E= 9.519885D-02
+ MO Center= -1.1D-05, -9.7D-06, -7.7D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 222 1.330563 1 Al f -2 226 1.250502 1 Al f 2
+ 215 -1.177057 1 Al f -2 219 -1.106317 1 Al f 2
+ 227 1.030167 1 Al f 3 223 -1.012096 1 Al f -1
+ 55 0.979959 1 Al py 220 -0.911285 1 Al f 3
+ 216 0.895347 1 Al f -1 52 -0.743871 1 Al py
+
+ Vector 112 Occ=0.000000D+00 E= 9.520031D-02
+ MO Center= -1.0D-05, -7.0D-06, -7.8D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 224 1.539359 1 Al f 0 225 1.380832 1 Al f 1
+ 217 -1.361866 1 Al f 0 218 -1.221521 1 Al f 1
+ 222 0.968417 1 Al f -2 221 -0.866961 1 Al f -3
+ 215 -0.856771 1 Al f -2 56 -0.783696 1 Al pz
+ 214 0.766988 1 Al f -3 55 0.659849 1 Al py
+
+ Vector 113 Occ=0.000000D+00 E= 9.838802D-02
+ MO Center= -1.4D-05, -1.1D-05, -1.0D-05, r^2= 5.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.556753 1 Al f 3 226 -1.362487 1 Al f 2
+ 220 -1.339633 1 Al f 3 219 1.172459 1 Al f 2
+ 223 -0.907369 1 Al f -1 216 0.780759 1 Al f -1
+ 222 -0.744541 1 Al f -2 225 0.662775 1 Al f 1
+ 215 0.640742 1 Al f -2 218 -0.570258 1 Al f 1
+
+ Vector 114 Occ=0.000000D+00 E= 9.839311D-02
+ MO Center= -1.4D-05, -1.1D-05, -1.0D-05, r^2= 5.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 221 1.550538 1 Al f -3 222 1.375830 1 Al f -2
+ 214 -1.334414 1 Al f -3 215 -1.183965 1 Al f -2
+ 226 -0.827937 1 Al f 2 219 0.712515 1 Al f 2
+ 223 0.708958 1 Al f -1 216 -0.610101 1 Al f -1
+ 224 -0.605581 1 Al f 0 225 0.579557 1 Al f 1
+
+ Vector 115 Occ=0.000000D+00 E= 1.190556D-01
+ MO Center= -6.7D-06, -5.5D-06, -4.4D-06, r^2= 4.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 142 1.732604 1 Al d -2 143 -1.720541 1 Al d -1
+ 137 -1.205368 1 Al d -2 138 1.196969 1 Al d -1
+ 147 -1.099319 1 Al d -2 148 1.091770 1 Al d -1
+ 144 0.937384 1 Al d 0 317 -0.790447 1 Al g -3
+ 318 0.725913 1 Al g -2 323 0.668438 1 Al g 3
+
+ Vector 116 Occ=0.000000D+00 E= 1.190563D-01
+ MO Center= -7.6D-06, -5.3D-06, -5.3D-06, r^2= 4.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 144 2.157696 1 Al d 0 139 -1.501102 1 Al d 0
+ 146 -1.455195 1 Al d 2 149 -1.369064 1 Al d 0
+ 321 1.197889 1 Al g 1 141 1.012372 1 Al d 2
+ 151 0.923375 1 Al d 2 312 -0.923309 1 Al g 1
+ 143 0.718388 1 Al d -1 323 -0.656158 1 Al g 3
+
+ Vector 117 Occ=0.000000D+00 E= 1.194629D-01
+ MO Center= -7.9D-06, -6.1D-06, -5.5D-06, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 145 1.384561 1 Al d 1 322 1.139538 1 Al g 2
+ 140 -0.961864 1 Al d 1 150 -0.890798 1 Al d 1
+ 313 -0.876037 1 Al g 2 318 -0.796037 1 Al g -2
+ 317 0.786400 1 Al g -3 320 -0.774190 1 Al g 0
+ 309 0.611951 1 Al g -2 323 0.610199 1 Al g 3
+
+ Vector 118 Occ=0.000000D+00 E= 1.198453D-01
+ MO Center= -6.0D-06, -4.6D-06, -4.2D-06, r^2= 5.4D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 320 1.145637 1 Al g 0 316 -0.950525 1 Al g -4
+ 317 0.909633 1 Al g -3 311 -0.878106 1 Al g 0
+ 319 -0.740149 1 Al g -1 142 -0.725309 1 Al d -2
+ 307 0.728582 1 Al g -4 308 -0.697242 1 Al g -3
+ 318 0.646366 1 Al g -2 310 0.567314 1 Al g -1
+
+ Vector 119 Occ=0.000000D+00 E= 1.198487D-01
+ MO Center= -6.0D-06, -4.6D-06, -4.2D-06, r^2= 5.4D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 319 1.051420 1 Al g -1 320 0.937432 1 Al g 0
+ 324 0.920523 1 Al g 4 323 0.844818 1 Al g 3
+ 310 -0.805936 1 Al g -1 146 0.725063 1 Al d 2
+ 311 -0.718586 1 Al g 0 315 -0.705622 1 Al g 4
+ 314 -0.647586 1 Al g 3 322 -0.589565 1 Al g 2
+
+ Vector 120 Occ=0.000000D+00 E= 1.202058D-01
+ MO Center= -4.3D-06, -3.4D-06, -3.0D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 324 1.349839 1 Al g 4 319 -1.170892 1 Al g -1
+ 315 -1.032445 1 Al g 4 310 0.895521 1 Al g -1
+ 322 -0.788524 1 Al g 2 321 0.718051 1 Al g 1
+ 313 0.603021 1 Al g 2 312 -0.549204 1 Al g 1
+ 320 -0.503900 1 Al g 0 333 -0.388789 1 Al g 4
+
+ Vector 121 Occ=0.000000D+00 E= 1.202097D-01
+ MO Center= -4.3D-06, -3.3D-06, -3.0D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 316 1.342770 1 Al g -4 307 -1.027090 1 Al g -4
+ 320 0.980206 1 Al g 0 319 -0.851983 1 Al g -1
+ 318 -0.820675 1 Al g -2 311 -0.749761 1 Al g 0
+ 310 0.651700 1 Al g -1 309 0.627718 1 Al g -2
+ 322 0.561455 1 Al g 2 313 -0.429438 1 Al g 2
+
+ Vector 122 Occ=0.000000D+00 E= 1.204116D-01
+ MO Center= -1.4D-06, -4.0D-06, -4.8D-07, r^2= 4.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 144 2.393177 1 Al d 0 139 -1.656455 1 Al d 0
+ 142 1.506901 1 Al d -2 149 -1.512777 1 Al d 0
+ 321 -1.125337 1 Al g 1 137 -1.042999 1 Al d -2
+ 147 -0.952569 1 Al d -2 143 -0.883150 1 Al d -1
+ 312 0.860327 1 Al g 1 146 -0.634599 1 Al d 2
+
+ Vector 123 Occ=0.000000D+00 E= 1.204126D-01
+ MO Center= 1.5D-06, 3.7D-06, -4.0D-08, r^2= 4.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 143 1.882093 1 Al d -1 146 -1.613715 1 Al d 2
+ 138 -1.302676 1 Al d -1 142 -1.220810 1 Al d -2
+ 148 -1.189720 1 Al d -1 141 1.116955 1 Al d 2
+ 144 1.085672 1 Al d 0 151 1.020028 1 Al d 2
+ 323 0.850609 1 Al g 3 137 0.845027 1 Al d -2
+
+ Vector 124 Occ=0.000000D+00 E= 1.217403D-01
+ MO Center= 6.4D-07, 2.5D-07, 7.9D-08, r^2= 4.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 145 3.049376 1 Al d 1 4 2.114441 1 Al s
+ 140 -2.099752 1 Al d 1 150 -1.946470 1 Al d 1
+ 3 -1.765850 1 Al s 146 1.270819 1 Al d 2
+ 5 -1.012325 1 Al s 144 1.008779 1 Al d 0
+ 143 0.956447 1 Al d -1 142 -0.887769 1 Al d -2
+
+ Vector 125 Occ=0.000000D+00 E= 1.226390D-01
+ MO Center= -2.5D-06, -2.0D-06, -2.0D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 317 1.198274 1 Al g -3 316 1.173477 1 Al g -4
+ 308 -0.903327 1 Al g -3 307 -0.884616 1 Al g -4
+ 322 -0.772298 1 Al g 2 318 0.732561 1 Al g -2
+ 323 0.649788 1 Al g 3 313 0.582222 1 Al g 2
+ 309 -0.552181 1 Al g -2 314 -0.489853 1 Al g 3
+
+ Vector 126 Occ=0.000000D+00 E= 1.226402D-01
+ MO Center= -2.5D-06, -2.0D-06, -2.0D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 323 1.207421 1 Al g 3 324 -1.171272 1 Al g 4
+ 314 -0.910226 1 Al g 3 315 0.882982 1 Al g 4
+ 318 -0.721688 1 Al g -2 322 -0.709157 1 Al g 2
+ 317 -0.659220 1 Al g -3 319 -0.628154 1 Al g -1
+ 309 0.544023 1 Al g -2 313 0.534581 1 Al g 2
+
+ Vector 127 Occ=0.000000D+00 E= 1.240683D-01
+ MO Center= 2.4D-07, 1.5D-07, 6.2D-08, r^2= 3.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 142 2.351968 1 Al d -2 146 -1.779330 1 Al d 2
+ 137 -1.606516 1 Al d -2 144 -1.554037 1 Al d 0
+ 147 -1.515881 1 Al d -2 145 1.501198 1 Al d 1
+ 143 1.398915 1 Al d -1 141 1.215365 1 Al d 2
+ 151 1.146819 1 Al d 2 139 1.061486 1 Al d 0
+
+ Vector 128 Occ=0.000000D+00 E= 1.240692D-01
+ MO Center= 2.3D-07, 1.8D-07, 4.1D-08, r^2= 3.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 146 2.310698 1 Al d 2 143 2.268907 1 Al d -1
+ 142 1.629708 1 Al d -2 141 -1.578391 1 Al d 2
+ 138 -1.549806 1 Al d -1 151 -1.489227 1 Al d 2
+ 148 -1.462334 1 Al d -1 145 -1.376520 1 Al d 1
+ 137 -1.113189 1 Al d -2 147 -1.050365 1 Al d -2
+
+ Vector 129 Occ=0.000000D+00 E= 1.415828D-01
+ MO Center= -4.3D-05, -3.4D-05, -3.1D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 439 0.974266 1 Al h -3 444 0.761824 1 Al h 2
+ 445 0.754747 1 Al h 3 442 -0.738798 1 Al h 0
+ 428 -0.671114 1 Al h -3 438 -0.670755 1 Al h -4
+ 440 -0.540083 1 Al h -2 433 -0.524804 1 Al h 2
+ 434 -0.519885 1 Al h 3 431 0.508985 1 Al h 0
+
+ Vector 130 Occ=0.000000D+00 E= 1.416510D-01
+ MO Center= -4.6D-05, -3.6D-05, -3.3D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 438 0.969270 1 Al h -4 443 -0.948372 1 Al h 1
+ 442 -0.771758 1 Al h 0 440 -0.747730 1 Al h -2
+ 427 -0.667376 1 Al h -4 432 0.652977 1 Al h 1
+ 437 -0.570682 1 Al h -5 431 0.531371 1 Al h 0
+ 429 0.514833 1 Al h -2 426 0.392922 1 Al h -5
+
+ Vector 131 Occ=0.000000D+00 E= 1.416523D-01
+ MO Center= -4.6D-05, -3.6D-05, -3.3D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 440 0.892458 1 Al h -2 446 -0.864890 1 Al h 4
+ 444 0.765899 1 Al h 2 441 -0.726629 1 Al h -1
+ 429 -0.614488 1 Al h -2 435 0.595504 1 Al h 4
+ 447 -0.543149 1 Al h 5 442 -0.530219 1 Al h 0
+ 433 -0.527359 1 Al h 2 430 0.500306 1 Al h -1
+
+ Vector 132 Occ=0.000000D+00 E= 1.417385D-01
+ MO Center= -5.6D-05, -2.7D-05, -4.5D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 443 1.280661 1 Al h 1 432 -0.881488 1 Al h 1
+ 440 -0.734244 1 Al h -2 444 0.728356 1 Al h 2
+ 429 0.505372 1 Al h -2 433 -0.501307 1 Al h 2
+ 446 -0.469059 1 Al h 4 54 -0.440459 1 Al px
+ 57 0.426090 1 Al px 438 0.426223 1 Al h -4
+
+ Vector 133 Occ=0.000000D+00 E= 1.417398D-01
+ MO Center= -3.4D-05, -4.4D-05, -2.0D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 445 1.006154 1 Al h 3 446 0.896500 1 Al h 4
+ 439 -0.852369 1 Al h -3 434 -0.692514 1 Al h 3
+ 444 0.621277 1 Al h 2 435 -0.617047 1 Al h 4
+ 428 0.586667 1 Al h -3 55 0.581043 1 Al py
+ 58 -0.562016 1 Al py 438 0.499950 1 Al h -4
+
+ Vector 134 Occ=0.000000D+00 E= 1.420264D-01
+ MO Center= -5.0D-05, -4.0D-05, -3.6D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 442 1.118368 1 Al h 0 437 -0.915679 1 Al h -5
+ 439 0.803754 1 Al h -3 431 -0.768481 1 Al h 0
+ 426 0.629192 1 Al h -5 441 -0.593635 1 Al h -1
+ 428 -0.552247 1 Al h -3 438 0.513142 1 Al h -4
+ 430 0.407891 1 Al h -1 447 0.370927 1 Al h 5
+
+ Vector 135 Occ=0.000000D+00 E= 1.420275D-01
+ MO Center= -5.0D-05, -4.0D-05, -3.6D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 441 1.169679 1 Al h -1 447 -0.913628 1 Al h 5
+ 430 -0.803644 1 Al h -1 445 0.706421 1 Al h 3
+ 436 0.627771 1 Al h 5 446 -0.552306 1 Al h 4
+ 442 0.513048 1 Al h 0 434 -0.485360 1 Al h 3
+ 443 -0.454790 1 Al h 1 435 0.379511 1 Al h 4
+
+ Vector 136 Occ=0.000000D+00 E= 1.420947D-01
+ MO Center= -5.3D-05, -4.2D-05, -3.8D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 437 1.027855 1 Al h -5 444 0.971830 1 Al h 2
+ 426 -0.706025 1 Al h -5 433 -0.667493 1 Al h 2
+ 442 0.655296 1 Al h 0 443 -0.639221 1 Al h 1
+ 447 0.527690 1 Al h 5 445 -0.463894 1 Al h 3
+ 431 -0.450109 1 Al h 0 432 0.439057 1 Al h 1
+
+ Vector 137 Occ=0.000000D+00 E= 1.420952D-01
+ MO Center= -5.3D-05, -4.2D-05, -3.8D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 447 1.028064 1 Al h 5 441 0.993387 1 Al h -1
+ 440 0.885989 1 Al h -2 436 -0.706154 1 Al h 5
+ 430 -0.682342 1 Al h -1 429 -0.608601 1 Al h -2
+ 437 -0.519494 1 Al h -5 439 0.469808 1 Al h -3
+ 426 0.356813 1 Al h -5 428 -0.322672 1 Al h -3
+
+ Vector 138 Occ=0.000000D+00 E= 1.438144D-01
+ MO Center= -6.8D-05, -5.3D-05, -4.9D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 438 1.154106 1 Al h -4 439 0.922798 1 Al h -3
+ 437 0.877638 1 Al h -5 427 -0.786058 1 Al h -4
+ 428 -0.628485 1 Al h -3 426 -0.597738 1 Al h -5
+ 440 0.518036 1 Al h -2 444 -0.428395 1 Al h 2
+ 445 0.358273 1 Al h 3 429 -0.352816 1 Al h -2
+
+ Vector 139 Occ=0.000000D+00 E= 1.438161D-01
+ MO Center= -6.8D-05, -5.3D-05, -4.8D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 446 1.152290 1 Al h 4 445 -0.928682 1 Al h 3
+ 447 -0.877354 1 Al h 5 435 -0.784796 1 Al h 4
+ 434 0.632501 1 Al h 3 436 0.597531 1 Al h 5
+ 444 0.507381 1 Al h 2 440 0.394560 1 Al h -2
+ 439 0.367152 1 Al h -3 441 0.350833 1 Al h -1
+
+ Vector 140 Occ=0.000000D+00 E= 1.451056D-01
+ MO Center= 6.4D-05, 6.4D-05, 4.2D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 537 0.576398 1 Al i 4 530 -0.406378 1 Al i -3
+ 538 0.368789 1 Al i 5 535 -0.311610 1 Al i 2
+ 531 0.288915 1 Al i -2 533 0.273345 1 Al i 0
+ 536 0.268447 1 Al i 3 534 -0.184649 1 Al i 1
+
+ Vector 141 Occ=0.000000D+00 E= 1.451084D-01
+ MO Center= 2.0D-05, 2.7D-06, 1.9D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 535 0.519702 1 Al i 2 533 -0.416832 1 Al i 0
+ 536 0.377457 1 Al i 3 537 0.310178 1 Al i 4
+ 529 0.307768 1 Al i -4 531 -0.305834 1 Al i -2
+ 538 0.244922 1 Al i 5 528 -0.215276 1 Al i -5
+ 534 0.180752 1 Al i 1
+
+ Vector 142 Occ=0.000000D+00 E= 1.451940D-01
+ MO Center= 5.0D-05, 3.8D-05, 3.7D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 532 0.534073 1 Al i -1 531 -0.438372 1 Al i -2
+ 538 -0.429625 1 Al i 5 539 -0.354423 1 Al i 6
+ 535 -0.288228 1 Al i 2 536 0.288059 1 Al i 3
+ 527 0.183345 1 Al i -6
+
+ Vector 143 Occ=0.000000D+00 E= 1.451972D-01
+ MO Center= 4.9D-05, 3.9D-05, 3.6D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 533 0.545376 1 Al i 0 530 0.465263 1 Al i -3
+ 528 -0.389331 1 Al i -5 527 0.344417 1 Al i -6
+ 536 0.305408 1 Al i 3 529 -0.234170 1 Al i -4
+ 534 0.196940 1 Al i 1 539 0.191902 1 Al i 6
+
+ Vector 144 Occ=0.000000D+00 E= 1.452013D-01
+ MO Center= 4.3D-05, 3.2D-05, 3.3D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 534 0.510454 1 Al i 1 529 0.483394 1 Al i -4
+ 530 -0.408472 1 Al i -3 528 -0.330388 1 Al i -5
+ 536 -0.318724 1 Al i 3 533 0.281239 1 Al i 0
+ 4 -0.226801 1 Al s 3 0.186564 1 Al s
+ 532 0.182472 1 Al i -1 537 -0.171650 1 Al i 4
+
+ Vector 145 Occ=0.000000D+00 E= 1.452539D-01
+ MO Center= 4.5D-05, 3.6D-05, 3.3D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 531 0.504693 1 Al i -2 535 0.405010 1 Al i 2
+ 538 -0.403522 1 Al i 5 536 0.394350 1 Al i 3
+ 530 -0.319027 1 Al i -3 534 0.264506 1 Al i 1
+ 539 -0.242535 1 Al i 6 528 0.186805 1 Al i -5
+ 529 -0.172586 1 Al i -4
+
+ Vector 146 Occ=0.000000D+00 E= 1.452550D-01
+ MO Center= 4.5D-05, 3.8D-05, 3.2D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 534 0.645209 1 Al i 1 528 0.466818 1 Al i -5
+ 529 -0.345329 1 Al i -4 531 -0.264427 1 Al i -2
+ 527 -0.241861 1 Al i -6 532 0.220932 1 Al i -1
+ 537 0.189854 1 Al i 4 538 0.176028 1 Al i 5
+
+ Vector 147 Occ=0.000000D+00 E= 1.455468D-01
+ MO Center= 6.1D-05, 4.9D-05, 4.5D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 533 0.552515 1 Al i 0 527 -0.539345 1 Al i -6
+ 529 0.375825 1 Al i -4 535 0.338352 1 Al i 2
+ 534 -0.225596 1 Al i 1 531 -0.199408 1 Al i -2
+ 537 -0.193804 1 Al i 4
+
+ Vector 148 Occ=0.000000D+00 E= 1.455486D-01
+ MO Center= 6.3D-05, 4.8D-05, 4.3D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 532 0.653736 1 Al i -1 539 0.560498 1 Al i 6
+ 537 -0.403942 1 Al i 4 529 -0.207097 1 Al i -4
+ 534 -0.181370 1 Al i 1
+
+ Vector 149 Occ=0.000000D+00 E= 1.456087D-01
+ MO Center= 6.5D-05, 5.2D-05, 4.9D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 531 0.430839 1 Al i -2 530 0.427145 1 Al i -3
+ 527 -0.413051 1 Al i -6 539 -0.384926 1 Al i 6
+ 528 -0.298117 1 Al i -5 532 0.292876 1 Al i -1
+ 533 -0.246777 1 Al i 0 535 -0.244572 1 Al i 2
+
+ Vector 150 Occ=0.000000D+00 E= 1.456111D-01
+ MO Center= 6.7D-05, 5.1D-05, 4.7D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 536 0.437852 1 Al i 3 535 -0.416665 1 Al i 2
+ 527 -0.407715 1 Al i -6 539 0.404504 1 Al i 6
+ 532 -0.335836 1 Al i -1 538 -0.301010 1 Al i 5
+ 534 0.234980 1 Al i 1 531 -0.179577 1 Al i -2
+
+ Vector 151 Occ=0.000000D+00 E= 1.471020D-01
+ MO Center= 8.7D-05, 6.7D-05, 6.0D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 528 0.517209 1 Al i -5 527 0.409159 1 Al i -6
+ 529 0.395165 1 Al i -4 537 -0.379357 1 Al i 4
+ 536 0.353818 1 Al i 3 538 0.254498 1 Al i 5
+ 535 -0.245748 1 Al i 2 530 0.192381 1 Al i -3
+
+ Vector 152 Occ=0.000000D+00 E= 1.471064D-01
+ MO Center= 8.6D-05, 6.7D-05, 6.1D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 538 0.517287 1 Al i 5 539 -0.404785 1 Al i 6
+ 537 -0.396168 1 Al i 4 529 -0.379582 1 Al i -4
+ 530 -0.355056 1 Al i -3 528 -0.255906 1 Al i -5
+ 531 -0.237401 1 Al i -2 536 0.198468 1 Al i 3
+
+ Vector 153 Occ=0.000000D+00 E= 1.471944D-01
+ MO Center= -2.2D-06, -1.7D-06, -1.4D-06, r^2= 4.9D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 14.171273 1 Al pz 59 -13.437911 1 Al pz
+ 54 -13.110037 1 Al px 57 12.431509 1 Al px
+ 53 -8.528472 1 Al pz 51 7.889834 1 Al px
+ 62 7.729762 1 Al pz 60 -7.150803 1 Al px
+ 55 4.118391 1 Al py 58 -3.905289 1 Al py
+
+ Vector 154 Occ=0.000000D+00 E= 1.507322D-01
+ MO Center= -3.5D-05, -3.1D-05, -2.3D-05, r^2= 4.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 54 13.060711 1 Al px 57 -12.515066 1 Al px
+ 55 11.741910 1 Al py 58 -11.251417 1 Al py
+ 56 8.670188 1 Al pz 59 -8.308053 1 Al pz
+ 51 -7.797997 1 Al px 60 7.283340 1 Al px
+ 52 -7.010584 1 Al py 61 6.547983 1 Al py
+
+ Vector 155 Occ=0.000000D+00 E= 1.507338D-01
+ MO Center= -3.0D-06, 1.3D-06, -3.0D-06, r^2= 4.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 15.134857 1 Al py 58 -14.502460 1 Al py
+ 56 -10.523341 1 Al pz 59 10.083643 1 Al pz
+ 52 -9.036480 1 Al py 61 8.439941 1 Al py
+ 54 -6.620810 1 Al px 57 6.344161 1 Al px
+ 53 6.283101 1 Al pz 62 -5.868342 1 Al pz
+
+ Vector 156 Occ=0.000000D+00 E= 1.639424D-01
+ MO Center= 3.2D-05, 2.5D-05, 2.2D-05, r^2= 4.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 26.865940 1 Al s 3 -19.990723 1 Al s
+ 5 -15.223855 1 Al s 7 9.048933 1 Al s
+ 2 7.913749 1 Al s 8 -6.639318 1 Al s
+ 9 4.286011 1 Al s 6 -2.847099 1 Al s
+ 1 -1.868252 1 Al s 10 -1.742585 1 Al s
+
+ Vector 157 Occ=0.000000D+00 E= 1.863541D-01
+ MO Center= -6.5D-06, -5.2D-06, -4.7D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 225 1.832850 1 Al f 1 232 -1.685326 1 Al f 1
+ 226 1.580617 1 Al f 2 233 -1.453405 1 Al f 2
+ 222 -1.101309 1 Al f -2 218 -1.053889 1 Al f 1
+ 229 1.012679 1 Al f -2 219 -0.908852 1 Al f 2
+ 215 0.633242 1 Al f -2 221 0.601904 1 Al f -3
+
+ Vector 158 Occ=0.000000D+00 E= 1.868108D-01
+ MO Center= -6.6D-06, -5.2D-06, -4.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 223 1.988037 1 Al f -1 230 -1.830897 1 Al f -1
+ 221 -1.656592 1 Al f -3 228 1.525607 1 Al f -3
+ 216 -1.142151 1 Al f -1 224 -0.970259 1 Al f 0
+ 214 0.951763 1 Al f -3 231 0.893567 1 Al f 0
+ 227 0.622192 1 Al f 3 234 -0.572996 1 Al f 3
+
+ Vector 159 Occ=0.000000D+00 E= 1.868115D-01
+ MO Center= -6.6D-06, -5.2D-06, -4.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.671280 1 Al f 3 224 1.657229 1 Al f 0
+ 234 -1.539151 1 Al f 3 231 -1.526183 1 Al f 0
+ 225 -1.049722 1 Al f 1 232 0.966740 1 Al f 1
+ 220 -0.960188 1 Al f 3 217 -0.952136 1 Al f 0
+ 223 0.862325 1 Al f -1 230 -0.794152 1 Al f -1
+
+ Vector 160 Occ=0.000000D+00 E= 1.872719D-01
+ MO Center= -6.4D-06, -5.5D-06, -4.6D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 222 1.626036 1 Al f -2 229 -1.498653 1 Al f -2
+ 58 -1.428288 1 Al py 226 1.430657 1 Al f 2
+ 55 1.355799 1 Al py 233 -1.318565 1 Al f 2
+ 227 1.179311 1 Al f 3 223 -1.164365 1 Al f -1
+ 234 -1.086922 1 Al f 3 230 1.073153 1 Al f -1
+
+ Vector 161 Occ=0.000000D+00 E= 1.872722D-01
+ MO Center= -6.2D-06, -4.5D-06, -4.7D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 224 1.831484 1 Al f 0 231 -1.687978 1 Al f 0
+ 225 1.619705 1 Al f 1 232 -1.492818 1 Al f 1
+ 59 1.117882 1 Al pz 56 -1.061180 1 Al pz
+ 217 -1.051533 1 Al f 0 222 0.996289 1 Al f -2
+ 221 -0.960668 1 Al f -3 57 0.955523 1 Al px
+
+ Vector 162 Occ=0.000000D+00 E= 1.923508D-01
+ MO Center= -7.9D-06, -6.2D-06, -5.7D-06, r^2= 3.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.784422 1 Al f 3 226 -1.674387 1 Al f 2
+ 234 -1.674869 1 Al f 3 233 1.571596 1 Al f 2
+ 220 -1.015667 1 Al f 3 219 0.953040 1 Al f 2
+ 223 -0.850053 1 Al f -1 225 0.852626 1 Al f 1
+ 230 0.797878 1 Al f -1 232 -0.800290 1 Al f 1
+
+ Vector 163 Occ=0.000000D+00 E= 1.923519D-01
+ MO Center= -7.9D-06, -6.2D-06, -5.7D-06, r^2= 3.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 221 1.780084 1 Al f -3 222 1.672223 1 Al f -2
+ 228 -1.670762 1 Al f -3 229 -1.569543 1 Al f -2
+ 214 -1.013234 1 Al f -3 223 0.972191 1 Al f -1
+ 215 -0.951829 1 Al f -2 230 -0.912500 1 Al f -1
+ 226 -0.624244 1 Al f 2 224 -0.606297 1 Al f 0
+
+ Vector 164 Occ=0.000000D+00 E= 2.344381D-01
+ MO Center= -5.3D-06, -4.2D-06, -3.7D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 330 1.441075 1 Al g 1 321 -1.314254 1 Al g 1
+ 326 -1.088785 1 Al g -3 317 0.992971 1 Al g -3
+ 331 0.743637 1 Al g 2 312 0.699124 1 Al g 1
+ 322 -0.678187 1 Al g 2 327 0.661928 1 Al g -2
+ 318 -0.603666 1 Al g -2 308 -0.528217 1 Al g -3
+
+ Vector 165 Occ=0.000000D+00 E= 2.344382D-01
+ MO Center= -3.6D-06, -2.7D-06, -2.5D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 332 1.230861 1 Al g 3 330 -1.195731 1 Al g 1
+ 323 -1.122539 1 Al g 3 321 1.090503 1 Al g 1
+ 327 1.003113 1 Al g -2 318 -0.914832 1 Al g -2
+ 333 0.614969 1 Al g 4 314 0.597139 1 Al g 3
+ 312 -0.580100 1 Al g 1 328 -0.567017 1 Al g -1
+
+ Vector 166 Occ=0.000000D+00 E= 2.346108D-01
+ MO Center= -4.7D-06, -3.7D-06, -3.3D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 331 1.306936 1 Al g 2 322 -1.191545 1 Al g 2
+ 327 -0.909773 1 Al g -2 326 0.902363 1 Al g -3
+ 329 -0.890944 1 Al g 0 318 0.829447 1 Al g -2
+ 317 -0.822696 1 Al g -3 320 0.812295 1 Al g 0
+ 332 0.697895 1 Al g 3 313 0.633636 1 Al g 2
+
+ Vector 167 Occ=0.000000D+00 E= 2.351485D-01
+ MO Center= -3.8D-06, -3.0D-06, -2.7D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 329 1.204226 1 Al g 0 320 -1.095976 1 Al g 0
+ 325 -1.011860 1 Al g -4 326 0.970659 1 Al g -3
+ 316 0.920915 1 Al g -4 317 -0.883402 1 Al g -3
+ 328 -0.830052 1 Al g -1 319 0.755435 1 Al g -1
+ 327 0.716779 1 Al g -2 318 -0.652334 1 Al g -2
+
+ Vector 168 Occ=0.000000D+00 E= 2.351497D-01
+ MO Center= -3.8D-06, -3.0D-06, -2.7D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 328 1.105793 1 Al g -1 329 1.039838 1 Al g 0
+ 319 -1.006401 1 Al g -1 333 0.983664 1 Al g 4
+ 320 -0.946380 1 Al g 0 332 0.913615 1 Al g 3
+ 324 -0.895260 1 Al g 4 323 -0.831501 1 Al g 3
+ 331 -0.627194 1 Al g 2 327 -0.601265 1 Al g -2
+
+ Vector 169 Occ=0.000000D+00 E= 2.360172D-01
+ MO Center= -3.0D-06, -2.3D-06, -2.1D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 333 1.416145 1 Al g 4 324 -1.285614 1 Al g 4
+ 328 -1.241411 1 Al g -1 319 1.126970 1 Al g -1
+ 331 -0.811265 1 Al g 2 330 0.748065 1 Al g 1
+ 322 0.736465 1 Al g 2 315 0.682822 1 Al g 4
+ 321 -0.679111 1 Al g 1 310 -0.598554 1 Al g -1
+
+ Vector 170 Occ=0.000000D+00 E= 2.360179D-01
+ MO Center= -3.0D-06, -2.3D-06, -2.1D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 325 1.406972 1 Al g -4 316 -1.277291 1 Al g -4
+ 329 1.034169 1 Al g 0 320 -0.938853 1 Al g 0
+ 328 -0.869641 1 Al g -1 327 -0.854680 1 Al g -2
+ 319 0.789490 1 Al g -1 318 0.775902 1 Al g -2
+ 307 0.678412 1 Al g -4 331 0.602115 1 Al g 2
+
+ Vector 171 Occ=0.000000D+00 E= 2.411325D-01
+ MO Center= -2.3D-06, -1.9D-06, -1.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 325 1.098584 1 Al g -4 332 1.009673 1 Al g 3
+ 326 0.995045 1 Al g -3 316 -0.983786 1 Al g -4
+ 331 -0.981549 1 Al g 2 323 -0.904155 1 Al g 3
+ 317 -0.891049 1 Al g -3 322 0.878977 1 Al g 2
+ 333 -0.581677 1 Al g 4 307 0.519682 1 Al g -4
+
+ Vector 172 Occ=0.000000D+00 E= 2.411336D-01
+ MO Center= -2.3D-06, -1.9D-06, -1.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 333 1.096634 1 Al g 4 326 1.016108 1 Al g -3
+ 332 -1.006120 1 Al g 3 324 -0.982039 1 Al g 4
+ 327 0.938576 1 Al g -2 317 -0.909933 1 Al g -3
+ 323 0.900985 1 Al g 3 318 -0.840499 1 Al g -2
+ 328 0.701803 1 Al g -1 319 -0.628464 1 Al g -1
+
+ Vector 173 Occ=0.000000D+00 E= 2.500238D-01
+ MO Center= -1.3D-06, -9.1D-07, -9.0D-07, r^2= 2.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 149 2.882206 1 Al d 0 147 2.794228 1 Al d -2
+ 144 -2.374841 1 Al d 0 142 -2.302355 1 Al d -2
+ 148 -2.240114 1 Al d -1 143 1.845776 1 Al d -1
+ 154 -1.766345 1 Al d 0 152 -1.712426 1 Al d -2
+ 153 1.372844 1 Al d -1 139 1.236460 1 Al d 0
+
+ Vector 174 Occ=0.000000D+00 E= 2.500243D-01
+ MO Center= 5.2D-06, 4.0D-06, 3.6D-06, r^2= 2.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 149 2.792737 1 Al d 0 151 -2.648136 1 Al d 2
+ 144 -2.301136 1 Al d 0 148 2.250956 1 Al d -1
+ 146 2.181983 1 Al d 2 143 -1.854708 1 Al d -1
+ 154 -1.711508 1 Al d 0 156 1.622892 1 Al d 2
+ 153 -1.379487 1 Al d -1 139 1.198088 1 Al d 0
+
+ Vector 175 Occ=0.000000D+00 E= 2.521053D-01
+ MO Center= 8.9D-07, 6.8D-07, 6.0D-07, r^2= 2.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 150 3.818787 1 Al d 1 145 -3.136070 1 Al d 1
+ 155 -2.350156 1 Al d 1 140 1.629889 1 Al d 1
+ 151 1.592318 1 Al d 2 146 -1.307648 1 Al d 2
+ 149 1.261871 1 Al d 0 148 1.198720 1 Al d -1
+ 147 -1.109899 1 Al d -2 4 -1.073686 1 Al s
+
+ Vector 176 Occ=0.000000D+00 E= 2.550705D-01
+ MO Center= 5.0D-06, 4.0D-06, 3.5D-06, r^2= 2.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 147 3.369597 1 Al d -2 148 2.848121 1 Al d -1
+ 142 -2.761083 1 Al d -2 143 -2.333774 1 Al d -1
+ 152 -2.064730 1 Al d -2 153 -1.745198 1 Al d -1
+ 137 1.432043 1 Al d -2 138 1.210418 1 Al d -1
+ 149 -1.179829 1 Al d 0 144 0.966766 1 Al d 0
+
+ Vector 177 Occ=0.000000D+00 E= 2.550707D-01
+ MO Center= 5.0D-06, 4.0D-06, 3.5D-06, r^2= 2.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 151 3.425164 1 Al d 2 146 -2.806621 1 Al d 2
+ 150 -2.328299 1 Al d 1 156 -2.098776 1 Al d 2
+ 145 1.907827 1 Al d 1 149 1.534201 1 Al d 0
+ 141 1.455665 1 Al d 2 155 1.426674 1 Al d 1
+ 148 1.319822 1 Al d -1 144 -1.257139 1 Al d 0
+
+ Vector 178 Occ=0.000000D+00 E= 2.778952D-01
+ MO Center= 5.1D-06, 4.1D-06, 3.8D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 450 1.004160 1 Al h -3 439 -0.799157 1 Al h -3
+ 455 0.790627 1 Al h 2 456 0.776873 1 Al h 3
+ 453 -0.770238 1 Al h 0 449 -0.694075 1 Al h -4
+ 444 -0.629214 1 Al h 2 445 -0.618269 1 Al h 3
+ 442 0.612998 1 Al h 0 438 0.552375 1 Al h -4
+
+ Vector 179 Occ=0.000000D+00 E= 2.781483D-01
+ MO Center= 1.0D-05, 4.8D-06, 8.2D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 454 1.184306 1 Al h 1 443 -0.942074 1 Al h 1
+ 451 -0.837288 1 Al h -2 457 -0.717721 1 Al h 4
+ 456 -0.690208 1 Al h 3 440 0.666026 1 Al h -2
+ 446 0.570916 1 Al h 4 455 0.553155 1 Al h 2
+ 445 0.549038 1 Al h 3 432 0.473159 1 Al h 1
+
+ Vector 180 Occ=0.000000D+00 E= 2.781491D-01
+ MO Center= 8.6D-07, 3.9D-06, -8.5D-08, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 456 0.885958 1 Al h 3 450 -0.821175 1 Al h -3
+ 455 0.812465 1 Al h 2 457 0.771953 1 Al h 4
+ 445 -0.704757 1 Al h 3 454 0.669540 1 Al h 1
+ 439 0.653215 1 Al h -3 444 -0.646288 1 Al h 2
+ 449 0.621737 1 Al h -4 446 -0.614057 1 Al h 4
+
+ Vector 181 Occ=0.000000D+00 E= 2.781862D-01
+ MO Center= 6.2D-06, 4.9D-06, 4.6D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 449 -1.029643 1 Al h -4 454 1.034608 1 Al h 1
+ 453 0.863627 1 Al h 0 438 0.818802 1 Al h -4
+ 443 -0.822751 1 Al h 1 442 -0.686780 1 Al h 0
+ 448 0.634092 1 Al h -5 451 0.635574 1 Al h -2
+ 437 -0.504252 1 Al h -5 440 -0.505428 1 Al h -2
+
+ Vector 182 Occ=0.000000D+00 E= 2.781865D-01
+ MO Center= 6.2D-06, 4.9D-06, 4.6D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 451 1.030068 1 Al h -2 457 -0.900590 1 Al h 4
+ 455 0.828533 1 Al h 2 440 -0.819144 1 Al h -2
+ 452 -0.754971 1 Al h -1 446 0.716179 1 Al h 4
+ 444 -0.658877 1 Al h 2 441 0.600377 1 Al h -1
+ 458 -0.601760 1 Al h 5 447 0.478538 1 Al h 5
+
+ Vector 183 Occ=0.000000D+00 E= 2.790635D-01
+ MO Center= 7.7D-06, 6.1D-06, 5.5D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 453 1.255635 1 Al h 0 448 -1.010071 1 Al h -5
+ 442 -0.996577 1 Al h 0 437 0.801685 1 Al h -5
+ 450 0.775611 1 Al h -3 439 -0.615575 1 Al h -3
+ 449 0.511111 1 Al h -4 431 0.500216 1 Al h 0
+ 456 0.469799 1 Al h 3 438 -0.405663 1 Al h -4
+
+ Vector 184 Occ=0.000000D+00 E= 2.790642D-01
+ MO Center= 7.7D-06, 6.1D-06, 5.5D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 452 1.324300 1 Al h -1 441 -1.051076 1 Al h -1
+ 458 -1.018612 1 Al h 5 447 0.808461 1 Al h 5
+ 456 0.632102 1 Al h 3 457 -0.557782 1 Al h 4
+ 430 0.527556 1 Al h -1 445 -0.501687 1 Al h 3
+ 454 -0.446940 1 Al h 1 446 0.442708 1 Al h 4
+
+ Vector 185 Occ=0.000000D+00 E= 2.797856D-01
+ MO Center= 9.2D-06, 7.2D-06, 6.6D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 458 1.166046 1 Al h 5 452 1.063744 1 Al h -1
+ 447 -0.923614 1 Al h 5 441 -0.842579 1 Al h -1
+ 451 0.798567 1 Al h -2 440 -0.632540 1 Al h -2
+ 436 0.463438 1 Al h 5 430 0.422777 1 Al h -1
+ 456 -0.407329 1 Al h 3 450 0.402081 1 Al h -3
+
+ Vector 186 Occ=0.000000D+00 E= 2.797856D-01
+ MO Center= 9.2D-06, 7.2D-06, 6.6D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 448 1.167758 1 Al h -5 455 0.934827 1 Al h 2
+ 437 -0.924970 1 Al h -5 444 -0.740462 1 Al h 2
+ 453 0.734899 1 Al h 0 454 -0.614693 1 Al h 1
+ 442 -0.582108 1 Al h 0 451 -0.508587 1 Al h -2
+ 443 0.486892 1 Al h 1 426 0.464122 1 Al h -5
+
+ Vector 187 Occ=0.000000D+00 E= 2.841547D-01
+ MO Center= 1.2D-05, 9.4D-06, 8.4D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 449 1.070791 1 Al h -4 448 0.917984 1 Al h -5
+ 438 -0.840180 1 Al h -4 450 0.739938 1 Al h -3
+ 437 -0.720289 1 Al h -5 456 0.699419 1 Al h 3
+ 455 -0.604459 1 Al h 2 439 -0.580577 1 Al h -3
+ 445 -0.548791 1 Al h 3 457 -0.519912 1 Al h 4
+
+ Vector 188 Occ=0.000000D+00 E= 2.841564D-01
+ MO Center= 1.2D-05, 9.4D-06, 8.4D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 457 1.069089 1 Al h 4 458 -0.918236 1 Al h 5
+ 446 -0.838847 1 Al h 4 456 -0.747739 1 Al h 3
+ 447 0.720492 1 Al h 5 450 0.704329 1 Al h -3
+ 445 0.586712 1 Al h 3 451 0.576531 1 Al h -2
+ 439 -0.552656 1 Al h -3 449 0.519400 1 Al h -4
+
+ Vector 189 Occ=0.000000D+00 E= 3.003090D-01
+ MO Center= -4.7D-06, -3.7D-06, -3.2D-06, r^2= 2.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 59 18.112697 1 Al pz 57 -16.759747 1 Al px
+ 62 -16.625660 1 Al pz 60 15.383760 1 Al px
+ 56 -13.262580 1 Al pz 54 12.271939 1 Al px
+ 65 9.791655 1 Al pz 63 -9.060229 1 Al px
+ 53 6.476665 1 Al pz 51 -5.992900 1 Al px
+
+ Vector 190 Occ=0.000000D+00 E= 3.051017D-01
+ MO Center= -6.2D-06, -4.4D-06, -4.5D-06, r^2= 2.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 57 18.431856 1 Al px 60 -16.970656 1 Al px
+ 59 14.500012 1 Al pz 54 -13.451876 1 Al px
+ 62 -13.350538 1 Al pz 56 -10.582330 1 Al pz
+ 63 10.021574 1 Al px 58 8.792953 1 Al py
+ 61 -8.095908 1 Al py 65 7.883821 1 Al pz
+
+ Vector 191 Occ=0.000000D+00 E= 3.051020D-01
+ MO Center= -4.4D-06, -4.1D-06, -2.9D-06, r^2= 2.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 22.862469 1 Al py 61 -21.050025 1 Al py
+ 55 -16.685416 1 Al py 64 12.430537 1 Al py
+ 59 -9.685095 1 Al pz 62 8.917287 1 Al pz
+ 52 8.131289 1 Al py 56 7.068364 1 Al pz
+ 67 -5.802809 1 Al py 65 -5.265866 1 Al pz
+
+ Vector 192 Occ=0.000000D+00 E= 3.702146D-01
+ MO Center= -3.8D-06, -3.0D-06, -2.8D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 232 1.987497 1 Al f 1 233 1.742460 1 Al f 2
+ 239 -1.712190 1 Al f 1 240 -1.501056 1 Al f 2
+ 225 -1.347889 1 Al f 1 229 -1.202482 1 Al f -2
+ 226 -1.181709 1 Al f 2 236 1.035904 1 Al f -2
+ 230 0.881161 1 Al f -1 222 0.815501 1 Al f -2
+
+ Vector 193 Occ=0.000000D+00 E= 3.702165D-01
+ MO Center= -3.9D-06, -3.1D-06, -2.8D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 230 2.112098 1 Al f -1 228 -1.933327 1 Al f -3
+ 237 -1.816307 1 Al f -1 235 1.662744 1 Al f -3
+ 223 -1.432573 1 Al f -1 221 1.311320 1 Al f -3
+ 231 -1.089490 1 Al f 0 238 0.936889 1 Al f 0
+ 224 0.738971 1 Al f 0 216 0.704317 1 Al f -1
+
+ Vector 194 Occ=0.000000D+00 E= 3.702167D-01
+ MO Center= -3.9D-06, -3.0D-06, -2.8D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 234 1.871541 1 Al f 3 231 1.831094 1 Al f 0
+ 241 -1.609495 1 Al f 3 238 -1.574743 1 Al f 0
+ 227 -1.269415 1 Al f 3 224 -1.241987 1 Al f 0
+ 232 -1.226691 1 Al f 1 239 1.055025 1 Al f 1
+ 230 1.013541 1 Al f -1 237 -0.871615 1 Al f -1
+
+ Vector 195 Occ=0.000000D+00 E= 3.709083D-01
+ MO Center= -4.2D-06, -3.2D-06, -3.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 231 1.686147 1 Al f 0 233 -1.500947 1 Al f 2
+ 238 -1.451711 1 Al f 0 240 1.292266 1 Al f 2
+ 234 -1.242192 1 Al f 3 230 1.175610 1 Al f -1
+ 232 1.173423 1 Al f 1 224 -1.143000 1 Al f 0
+ 57 -1.106631 1 Al px 60 1.082754 1 Al px
+
+ Vector 196 Occ=0.000000D+00 E= 3.709084D-01
+ MO Center= -3.6D-06, -3.0D-06, -2.6D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 229 1.961716 1 Al f -2 236 -1.688970 1 Al f -2
+ 232 1.390559 1 Al f 1 58 1.351817 1 Al py
+ 222 -1.329793 1 Al f -2 61 -1.322619 1 Al py
+ 231 1.313630 1 Al f 0 228 -1.241436 1 Al f -3
+ 239 -1.197226 1 Al f 1 238 -1.130990 1 Al f 0
+
+ Vector 197 Occ=0.000000D+00 E= 3.764617D-01
+ MO Center= -4.3D-06, -3.4D-06, -3.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 233 1.991711 1 Al f 2 234 -1.791969 1 Al f 3
+ 240 -1.720279 1 Al f 2 241 1.547758 1 Al f 3
+ 226 -1.344338 1 Al f 2 227 1.209517 1 Al f 3
+ 232 -1.109295 1 Al f 1 239 0.958119 1 Al f 1
+ 228 -0.886889 1 Al f -3 235 0.766019 1 Al f -3
+
+ Vector 198 Occ=0.000000D+00 E= 3.764620D-01
+ MO Center= -4.3D-06, -3.4D-06, -3.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 229 1.938969 1 Al f -2 228 1.795692 1 Al f -3
+ 236 -1.674722 1 Al f -2 235 -1.550969 1 Al f -3
+ 230 1.414840 1 Al f -1 222 -1.308743 1 Al f -2
+ 237 -1.222022 1 Al f -1 221 -1.212038 1 Al f -3
+ 223 -0.954969 1 Al f -1 234 -0.904320 1 Al f 3
+
+ Vector 199 Occ=0.000000D+00 E= 3.917604D-01
+ MO Center= 6.7D-08, 4.8D-08, 5.9D-08, r^2= 2.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 29.260242 1 Al s 5 -28.413525 1 Al s
+ 3 -17.257104 1 Al s 8 -15.715233 1 Al s
+ 6 10.465574 1 Al s 7 10.477697 1 Al s
+ 9 9.245215 1 Al s 2 6.105109 1 Al s
+ 10 -4.125854 1 Al s 14 1.635944 1 Al s
+
+ Vector 200 Occ=0.000000D+00 E= 4.613218D-01
+ MO Center= -3.0D-06, -2.7D-06, -2.0D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 339 1.636869 1 Al g 1 330 -1.585946 1 Al g 1
+ 335 -1.073943 1 Al g -3 326 1.040533 1 Al g -3
+ 321 0.972432 1 Al g 1 340 0.702332 1 Al g 2
+ 331 -0.680483 1 Al g 2 317 -0.638009 1 Al g -3
+ 334 0.552693 1 Al g -4 336 0.541955 1 Al g -2
+
+ Vector 201 Occ=0.000000D+00 E= 4.613218D-01
+ MO Center= -1.8D-06, -1.0D-06, -1.4D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 341 1.323868 1 Al g 3 332 -1.282682 1 Al g 3
+ 336 1.116316 1 Al g -2 327 -1.081588 1 Al g -2
+ 339 -1.030909 1 Al g 1 330 0.998837 1 Al g 1
+ 323 0.786484 1 Al g 3 342 0.672318 1 Al g 4
+ 318 0.663181 1 Al g -2 333 -0.651405 1 Al g 4
+
+ Vector 202 Occ=0.000000D+00 E= 4.615356D-01
+ MO Center= -2.5D-06, -2.0D-06, -1.8D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 340 1.350887 1 Al g 2 331 -1.308774 1 Al g 2
+ 336 -0.940580 1 Al g -2 335 0.933775 1 Al g -3
+ 338 -0.921841 1 Al g 0 327 0.911259 1 Al g -2
+ 326 -0.904667 1 Al g -3 329 0.893106 1 Al g 0
+ 322 0.802363 1 Al g 2 341 0.721819 1 Al g 3
+
+ Vector 203 Occ=0.000000D+00 E= 4.619276D-01
+ MO Center= -2.0D-06, -1.6D-06, -1.4D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 338 1.246128 1 Al g 0 329 -1.207318 1 Al g 0
+ 334 -1.045924 1 Al g -4 325 1.013351 1 Al g -4
+ 335 1.002352 1 Al g -3 326 -0.971132 1 Al g -3
+ 337 -0.855231 1 Al g -1 328 0.828594 1 Al g -1
+ 320 0.739917 1 Al g 0 336 0.739697 1 Al g -2
+
+ Vector 204 Occ=0.000000D+00 E= 4.619280D-01
+ MO Center= -2.0D-06, -1.6D-06, -1.4D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 337 1.143389 1 Al g -1 328 -1.107780 1 Al g -1
+ 338 1.071345 1 Al g 0 329 -1.037981 1 Al g 0
+ 342 1.017007 1 Al g 4 333 -0.985337 1 Al g 4
+ 341 0.943339 1 Al g 3 332 -0.913961 1 Al g 3
+ 319 0.678917 1 Al g -1 340 -0.648733 1 Al g 2
+
+ Vector 205 Occ=0.000000D+00 E= 4.628900D-01
+ MO Center= -1.6D-06, -1.2D-06, -1.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 342 1.453716 1 Al g 4 333 -1.407313 1 Al g 4
+ 337 -1.298417 1 Al g -1 328 1.256969 1 Al g -1
+ 324 0.862100 1 Al g 4 340 -0.811289 1 Al g 2
+ 331 0.785389 1 Al g 2 319 -0.769998 1 Al g -1
+ 339 0.751038 1 Al g 1 330 -0.727064 1 Al g 1
+
+ Vector 206 Occ=0.000000D+00 E= 4.628901D-01
+ MO Center= -1.6D-06, -1.2D-06, -1.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 334 1.444398 1 Al g -4 325 -1.398293 1 Al g -4
+ 338 1.074435 1 Al g 0 329 -1.040140 1 Al g 0
+ 336 -0.864611 1 Al g -2 316 0.856575 1 Al g -4
+ 337 -0.850344 1 Al g -1 327 0.837013 1 Al g -2
+ 328 0.823202 1 Al g -1 340 0.642362 1 Al g 2
+
+ Vector 207 Occ=0.000000D+00 E= 4.694686D-01
+ MO Center= -1.2D-06, -9.7D-07, -9.2D-07, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 334 1.152791 1 Al g -4 325 -1.110120 1 Al g -4
+ 335 1.074227 1 Al g -3 326 -1.034459 1 Al g -3
+ 340 -0.969483 1 Al g 2 341 0.965731 1 Al g 3
+ 331 0.933596 1 Al g 2 332 -0.929981 1 Al g 3
+ 316 0.677408 1 Al g -4 317 0.631235 1 Al g -3
+
+ Vector 208 Occ=0.000000D+00 E= 4.694690D-01
+ MO Center= -1.2D-06, -9.7D-07, -9.2D-07, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 342 1.150967 1 Al g 4 333 -1.108364 1 Al g 4
+ 341 -1.084989 1 Al g 3 332 1.044828 1 Al g 3
+ 335 0.972868 1 Al g -3 326 -0.936859 1 Al g -3
+ 336 0.923393 1 Al g -2 327 -0.889214 1 Al g -2
+ 337 0.710118 1 Al g -1 328 -0.683832 1 Al g -1
+
+ Vector 209 Occ=0.000000D+00 E= 5.189227D-01
+ MO Center= -7.1D-07, -3.3D-07, -5.2D-07, r^2= 1.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 152 3.029346 1 Al d -2 154 2.973846 1 Al d 0
+ 147 -2.641116 1 Al d -2 149 -2.592727 1 Al d 0
+ 153 -2.486661 1 Al d -1 148 2.167977 1 Al d -1
+ 157 -1.888308 1 Al d -2 159 -1.853714 1 Al d 0
+ 142 1.639977 1 Al d -2 144 1.609929 1 Al d 0
+
+
+ DFT Final Beta Molecular Orbital Analysis
+ -----------------------------------------
+
+ Vector 1 Occ=1.000000D+00 E=-5.515258D+01
+ MO Center= -2.2D-10, -1.9D-10, -6.2D-11, r^2= 5.5D-03
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 17 0.250095 1 Al s 18 0.241600 1 Al s
+ 19 0.180125 1 Al s 16 0.167970 1 Al s
+
+ Vector 2 Occ=1.000000D+00 E=-3.931324D+00
+ MO Center= -1.5D-07, -1.2D-07, -7.4D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.365121 1 Al s 13 0.334329 1 Al s
+ 11 0.213994 1 Al s 14 0.167323 1 Al s
+
+ Vector 3 Occ=1.000000D+00 E=-2.563193D+00
+ MO Center= -1.8D-08, -3.1D-08, -4.2D-09, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 82 0.171965 1 Al py 79 0.151229 1 Al py
+ 83 -0.151650 1 Al pz
+
+ Vector 4 Occ=1.000000D+00 E=-2.563193D+00
+ MO Center= 7.7D-08, 9.7D-08, 4.6D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 82 0.179615 1 Al py 79 0.157957 1 Al py
+ 81 0.155068 1 Al px 85 0.155251 1 Al py
+
+ Vector 5 Occ=1.000000D+00 E=-2.554070D+00
+ MO Center= -1.3D-08, -2.5D-08, -2.8D-08, r^2= 1.3D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 83 0.182850 1 Al pz 81 -0.169204 1 Al px
+ 80 0.160675 1 Al pz 86 0.157847 1 Al pz
+
+ Vector 6 Occ=1.000000D+00 E=-2.726067D-01
+ MO Center= -8.5D-07, -6.8D-07, -5.5D-07, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 8 0.389971 1 Al s 7 0.374983 1 Al s
+ 9 0.209656 1 Al s 6 0.189989 1 Al s
+ 12 -0.169477 1 Al s 11 -0.157967 1 Al s
+
+ Vector 7 Occ=0.000000D+00 E=-9.507897D-02
+ MO Center= -4.1D-06, -3.0D-06, -3.0D-06, r^2= 4.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 65 0.189689 1 Al pz 64 -0.176734 1 Al py
+ 68 0.162020 1 Al pz 62 0.154322 1 Al pz
+ 67 -0.150955 1 Al py
+
+ Vector 8 Occ=0.000000D+00 E=-9.507897D-02
+ MO Center= -4.4D-06, -3.7D-06, -3.0D-06, r^2= 4.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 64 0.233316 1 Al py 67 0.199282 1 Al py
+ 61 0.189812 1 Al py 63 0.166425 1 Al px
+
+ Vector 9 Occ=0.000000D+00 E=-7.570912D-02
+ MO Center= -5.0D-06, -4.1D-06, -3.7D-06, r^2= 4.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 65 0.190284 1 Al pz 62 0.186331 1 Al pz
+ 63 -0.176083 1 Al px 60 -0.172427 1 Al px
+ 68 0.161420 1 Al pz
+
+ Vector 10 Occ=0.000000D+00 E=-7.443779D-03
+ MO Center= -4.6D-05, -3.6D-05, -3.3D-05, r^2= 3.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.450532 1 Al s 1 0.284083 1 Al s
+ 2 0.225462 1 Al s 7 -0.211347 1 Al s
+ 4 0.206928 1 Al s
+
+ Vector 11 Occ=0.000000D+00 E= 3.925500D-03
+ MO Center= -2.6D-05, -2.2D-05, -2.2D-05, r^2= 1.8D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 47 1.211211 1 Al pz 45 -1.082947 1 Al px
+ 50 -1.010770 1 Al pz 53 0.966069 1 Al pz
+ 48 0.903212 1 Al px 51 -0.864377 1 Al px
+ 56 -0.710539 1 Al pz 54 0.635268 1 Al px
+ 59 0.469232 1 Al pz 57 -0.419356 1 Al px
+
+ Vector 12 Occ=0.000000D+00 E= 3.944227D-03
+ MO Center= -4.7D-05, -8.1D-05, -1.9D-05, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 1.628541 1 Al py 49 -1.387377 1 Al py
+ 52 1.275106 1 Al py 55 -0.956334 1 Al py
+ 58 0.637340 1 Al py 45 0.560056 1 Al px
+ 48 -0.476919 1 Al px 51 0.438954 1 Al px
+ 61 -0.409752 1 Al py 54 -0.329011 1 Al px
+
+ Vector 13 Occ=0.000000D+00 E= 3.944936D-03
+ MO Center= -6.8D-05, -6.0D-06, -6.1D-05, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 45 1.181356 1 Al px 47 1.183248 1 Al pz
+ 48 -1.006310 1 Al px 50 -1.008313 1 Al pz
+ 51 0.925309 1 Al px 53 0.926235 1 Al pz
+ 54 -0.693696 1 Al px 56 -0.694755 1 Al pz
+ 57 0.462200 1 Al px 59 0.463037 1 Al pz
+
+ Vector 14 Occ=0.000000D+00 E= 5.536676D-03
+ MO Center= 4.5D-05, 3.4D-05, 3.3D-05, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 2 4.798504 1 Al s 1 -3.404465 1 Al s
+ 3 -3.184611 1 Al s 4 1.998997 1 Al s
+ 8 -0.569619 1 Al s 7 0.531397 1 Al s
+ 6 -0.496310 1 Al s 5 -0.342931 1 Al s
+ 9 0.276962 1 Al s
+
+ Vector 15 Occ=0.000000D+00 E= 1.188969D-02
+ MO Center= -4.1D-05, -3.2D-05, -2.9D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.802126 1 Al pz 48 -2.588372 1 Al px
+ 53 -2.033183 1 Al pz 51 1.878039 1 Al px
+ 56 1.765644 1 Al pz 54 -1.631046 1 Al px
+ 47 -1.571227 1 Al pz 45 1.451396 1 Al px
+ 59 -1.126138 1 Al pz 57 1.040339 1 Al px
+
+ Vector 16 Occ=0.000000D+00 E= 1.228003D-02
+ MO Center= -3.9D-05, -1.8D-05, -3.5D-05, r^2= 1.5D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 3.469903 1 Al py 52 -2.557896 1 Al py
+ 55 2.185290 1 Al py 46 -1.896277 1 Al py
+ 48 1.796353 1 Al px 58 -1.379622 1 Al py
+ 51 -1.324067 1 Al px 54 1.131273 1 Al px
+ 45 -0.981733 1 Al px 61 0.761027 1 Al py
+
+ Vector 17 Occ=0.000000D+00 E= 1.228129D-02
+ MO Center= -4.3D-05, -4.8D-05, -2.9D-05, r^2= 1.5D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.678268 1 Al pz 48 2.356462 1 Al px
+ 53 -1.974517 1 Al pz 51 -1.737193 1 Al px
+ 49 -1.721441 1 Al py 56 1.687016 1 Al pz
+ 54 1.484313 1 Al px 47 -1.463544 1 Al pz
+ 45 -1.287714 1 Al px 52 1.269224 1 Al py
+
+ Vector 18 Occ=0.000000D+00 E= 1.269529D-02
+ MO Center= -3.4D-05, -1.7D-05, -2.3D-05, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 132 0.868931 1 Al d -2 134 0.769663 1 Al d 0
+ 133 -0.759229 1 Al d -1 137 -0.482263 1 Al d -2
+ 139 -0.427383 1 Al d 0 138 0.421697 1 Al d -1
+ 142 0.319324 1 Al d -2 144 0.282735 1 Al d 0
+ 143 -0.278855 1 Al d -1 135 0.211078 1 Al d 1
+
+ Vector 19 Occ=0.000000D+00 E= 1.269906D-02
+ MO Center= 1.1D-05, 3.1D-06, 1.3D-05, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 134 0.938623 1 Al d 0 136 -0.803829 1 Al d 2
+ 133 0.601764 1 Al d -1 139 -0.521066 1 Al d 0
+ 141 0.446453 1 Al d 2 144 0.344993 1 Al d 0
+ 138 -0.334235 1 Al d -1 146 -0.295341 1 Al d 2
+ 135 -0.220578 1 Al d 1 143 0.221050 1 Al d -1
+
+ Vector 20 Occ=0.000000D+00 E= 1.296485D-02
+ MO Center= 2.2D-05, 2.5D-05, 1.2D-05, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 132 1.070908 1 Al d -2 133 0.740198 1 Al d -1
+ 137 -0.629593 1 Al d -2 134 -0.510385 1 Al d 0
+ 138 -0.436562 1 Al d -1 142 0.385847 1 Al d -2
+ 136 -0.355905 1 Al d 2 139 0.299697 1 Al d 0
+ 143 0.266328 1 Al d -1 135 0.228167 1 Al d 1
+
+ Vector 21 Occ=0.000000D+00 E= 1.296556D-02
+ MO Center= 2.3D-05, 1.4D-05, 1.7D-05, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 136 1.015295 1 Al d 2 135 -0.741369 1 Al d 1
+ 141 -0.598183 1 Al d 2 133 0.581396 1 Al d -1
+ 140 0.435383 1 Al d 1 134 0.376738 1 Al d 0
+ 146 0.365601 1 Al d 2 138 -0.342618 1 Al d -1
+ 132 0.272679 1 Al d -2 145 -0.267194 1 Al d 1
+
+ Vector 22 Occ=0.000000D+00 E= 1.297858D-02
+ MO Center= -8.1D-06, -1.1D-05, -4.4D-06, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 135 1.173268 1 Al d 1 140 -0.671173 1 Al d 1
+ 136 0.513765 1 Al d 2 133 0.478628 1 Al d -1
+ 145 0.426855 1 Al d 1 134 0.363052 1 Al d 0
+ 2 -0.349996 1 Al s 3 0.293609 1 Al s
+ 141 -0.294299 1 Al d 2 138 -0.275698 1 Al d -1
+
+ Vector 23 Occ=0.000000D+00 E= 1.879690D-02
+ MO Center= -2.4D-06, -1.9D-06, -1.7D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 213 0.868743 1 Al f 3 212 -0.775607 1 Al f 2
+ 209 -0.539858 1 Al f -1 220 -0.474550 1 Al f 3
+ 208 -0.432545 1 Al f -2 219 0.423500 1 Al f 2
+ 211 0.385028 1 Al f 1 216 0.294657 1 Al f -1
+ 215 0.236316 1 Al f -2 227 0.228436 1 Al f 3
+
+ Vector 24 Occ=0.000000D+00 E= 1.879930D-02
+ MO Center= -2.4D-06, -1.9D-06, -2.0D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 207 0.884660 1 Al f -3 208 0.780516 1 Al f -2
+ 212 -0.481681 1 Al f 2 214 -0.483245 1 Al f -3
+ 215 -0.426309 1 Al f -2 209 0.404972 1 Al f -1
+ 210 -0.338098 1 Al f 0 211 0.321170 1 Al f 1
+ 219 0.263169 1 Al f 2 221 0.232736 1 Al f -3
+
+ Vector 25 Occ=0.000000D+00 E= 1.883771D-02
+ MO Center= -1.1D-05, -8.7D-06, -7.6D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 207 0.890109 1 Al f -3 209 -0.771992 1 Al f -1
+ 210 0.763089 1 Al f 0 214 -0.479939 1 Al f -3
+ 216 0.416239 1 Al f -1 217 -0.411446 1 Al f 0
+ 221 0.235489 1 Al f -3 223 -0.204180 1 Al f -1
+ 224 0.201853 1 Al f 0 212 0.173797 1 Al f 2
+
+ Vector 26 Occ=0.000000D+00 E= 1.883870D-02
+ MO Center= -1.1D-05, -8.8D-06, -8.7D-06, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 213 0.905867 1 Al f 3 209 0.754973 1 Al f -1
+ 210 0.571864 1 Al f 0 211 -0.525163 1 Al f 1
+ 220 -0.488546 1 Al f 3 216 -0.406926 1 Al f -1
+ 217 -0.308460 1 Al f 0 218 0.283185 1 Al f 1
+ 227 0.239637 1 Al f 3 223 0.199724 1 Al f -1
+
+ Vector 27 Occ=0.000000D+00 E= 1.892509D-02
+ MO Center= -2.3D-05, -7.1D-06, -1.9D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 208 0.961488 1 Al f -2 207 -0.542726 1 Al f -3
+ 215 -0.520063 1 Al f -2 212 0.458335 1 Al f 2
+ 211 0.428223 1 Al f 1 209 -0.385315 1 Al f -1
+ 213 0.386461 1 Al f 3 210 0.354665 1 Al f 0
+ 214 0.293600 1 Al f -3 222 0.254610 1 Al f -2
+
+ Vector 28 Occ=0.000000D+00 E= 1.892626D-02
+ MO Center= -4.7D-06, -1.4D-05, -8.5D-08, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 210 0.901534 1 Al f 0 211 0.678519 1 Al f 1
+ 212 -0.554512 1 Al f 2 217 -0.487704 1 Al f 0
+ 213 -0.456448 1 Al f 3 209 0.445786 1 Al f -1
+ 218 -0.367009 1 Al f 1 219 0.299971 1 Al f 2
+ 220 0.246895 1 Al f 3 216 -0.241219 1 Al f -1
+
+ Vector 29 Occ=0.000000D+00 E= 1.893777D-02
+ MO Center= -1.7D-05, -1.3D-05, -1.2D-05, r^2= 1.6D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 211 0.922789 1 Al f 1 212 0.796694 1 Al f 2
+ 208 -0.530165 1 Al f -2 218 -0.497821 1 Al f 1
+ 219 -0.429742 1 Al f 2 207 0.299886 1 Al f -3
+ 215 0.285916 1 Al f -2 209 0.264563 1 Al f -1
+ 225 0.244930 1 Al f 1 213 0.238235 1 Al f 3
+
+ Vector 30 Occ=0.000000D+00 E= 2.399938D-02
+ MO Center= 2.2D-06, 1.5D-06, 1.3D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 299 0.829213 1 Al g -3 298 0.659892 1 Al g -4
+ 300 0.628100 1 Al g -2 308 -0.393750 1 Al g -3
+ 301 0.358237 1 Al g -1 306 0.317501 1 Al g 4
+ 307 -0.313315 1 Al g -4 309 -0.298195 1 Al g -2
+ 310 -0.170087 1 Al g -1 317 0.168151 1 Al g -3
+
+ Vector 31 Occ=0.000000D+00 E= 2.399960D-02
+ MO Center= 2.3D-06, 1.6D-06, 1.3D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 305 0.830971 1 Al g 3 306 -0.659684 1 Al g 4
+ 304 -0.633147 1 Al g 2 314 -0.394588 1 Al g 3
+ 298 0.318268 1 Al g -4 315 0.313235 1 Al g 4
+ 313 0.300652 1 Al g 2 303 0.298850 1 Al g 1
+ 301 -0.215126 1 Al g -1 302 -0.167972 1 Al g 0
+
+ Vector 32 Occ=0.000000D+00 E= 2.407161D-02
+ MO Center= -3.1D-06, -2.5D-06, -2.2D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 306 0.835167 1 Al g 4 301 -0.807555 1 Al g -1
+ 304 -0.426319 1 Al g 2 303 0.394909 1 Al g 1
+ 315 -0.395246 1 Al g 4 310 0.382119 1 Al g -1
+ 300 -0.257530 1 Al g -2 302 -0.202753 1 Al g 0
+ 313 0.201672 1 Al g 2 312 -0.186892 1 Al g 1
+
+ Vector 33 Occ=0.000000D+00 E= 2.407318D-02
+ MO Center= -3.0D-06, -2.5D-06, -2.5D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 298 0.836239 1 Al g -4 302 0.648264 1 Al g 0
+ 300 -0.475707 1 Al g -2 304 0.428714 1 Al g 2
+ 307 -0.395829 1 Al g -4 301 -0.388784 1 Al g -1
+ 303 -0.330738 1 Al g 1 311 -0.306870 1 Al g 0
+ 309 0.225157 1 Al g -2 313 -0.202887 1 Al g 2
+
+ Vector 34 Occ=0.000000D+00 E= 2.413414D-02
+ MO Center= -6.7D-06, -5.3D-06, -4.6D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 302 0.833527 1 Al g 0 298 -0.635813 1 Al g -4
+ 299 0.583320 1 Al g -3 311 -0.394688 1 Al g 0
+ 301 -0.357094 1 Al g -1 300 0.355242 1 Al g -2
+ 307 0.301055 1 Al g -4 303 0.275972 1 Al g 1
+ 308 -0.276238 1 Al g -3 320 0.170239 1 Al g 0
+
+ Vector 35 Occ=0.000000D+00 E= 2.413562D-02
+ MO Center= -7.0D-06, -5.2D-06, -5.2D-06, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 301 0.743671 1 Al g -1 306 0.620816 1 Al g 4
+ 305 0.524844 1 Al g 3 300 -0.455055 1 Al g -2
+ 302 0.443928 1 Al g 0 304 -0.395303 1 Al g 2
+ 310 -0.352198 1 Al g -1 315 -0.294048 1 Al g 4
+ 314 -0.248572 1 Al g 3 309 0.215433 1 Al g -2
+
+ Vector 36 Occ=0.000000D+00 E= 2.417394D-02
+ MO Center= -1.7D-05, -1.1D-05, -1.3D-05, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 303 0.725213 1 Al g 1 299 -0.694940 1 Al g -3
+ 300 0.494486 1 Al g -2 304 0.436722 1 Al g 2
+ 305 0.379877 1 Al g 3 312 -0.343519 1 Al g 1
+ 308 0.329145 1 Al g -3 298 0.303132 1 Al g -4
+ 306 0.247486 1 Al g 4 309 -0.234167 1 Al g -2
+
+ Vector 37 Occ=0.000000D+00 E= 2.417422D-02
+ MO Center= -1.1D-06, -3.4D-06, -1.5D-07, r^2= 1.9D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 303 0.834951 1 Al g 1 305 -0.682756 1 Al g 3
+ 300 -0.523019 1 Al g -2 312 -0.395497 1 Al g 1
+ 301 0.358600 1 Al g -1 306 -0.339275 1 Al g 4
+ 314 0.323388 1 Al g 3 302 0.258480 1 Al g 0
+ 309 0.247695 1 Al g -2 304 -0.195743 1 Al g 2
+
+ Vector 38 Occ=0.000000D+00 E= 2.418150D-02
+ MO Center= -1.3D-05, -1.0D-05, -9.2D-06, r^2= 1.8D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 2.542879 1 Al s 2 -2.366824 1 Al s
+ 4 -1.252767 1 Al s 1 0.857353 1 Al s
+ 304 0.775988 1 Al g 2 302 -0.516094 1 Al g 0
+ 299 0.495188 1 Al g -3 300 -0.494246 1 Al g -2
+ 7 -0.457899 1 Al s 305 0.406080 1 Al g 3
+
+ Vector 39 Occ=0.000000D+00 E= 2.431259D-02
+ MO Center= -6.3D-05, -5.0D-05, -4.4D-05, r^2= 1.3D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 10.079979 1 Al s 2 -9.357794 1 Al s
+ 4 -4.988483 1 Al s 1 3.383565 1 Al s
+ 7 -1.818171 1 Al s 8 1.226409 1 Al s
+ 6 1.048337 1 Al s 5 0.987459 1 Al s
+ 9 -0.844217 1 Al s 10 0.334497 1 Al s
+
+ Vector 40 Occ=0.000000D+00 E= 2.915831D-02
+ MO Center= 1.6D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 416 0.712783 1 Al h -4 417 0.655678 1 Al h -3
+ 415 0.467087 1 Al h -5 418 0.422401 1 Al h -2
+ 425 -0.371664 1 Al h 5 427 -0.294431 1 Al h -4
+ 424 0.276223 1 Al h 4 428 -0.270826 1 Al h -3
+ 419 0.214442 1 Al h -1 426 -0.192917 1 Al h -5
+
+ Vector 41 Occ=0.000000D+00 E= 2.915846D-02
+ MO Center= 1.6D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 424 0.712682 1 Al h 4 423 -0.656709 1 Al h 3
+ 425 -0.466670 1 Al h 5 422 0.424262 1 Al h 2
+ 415 -0.371728 1 Al h -5 435 -0.294397 1 Al h 4
+ 416 -0.276703 1 Al h -4 434 0.271274 1 Al h 3
+ 436 0.192767 1 Al h 5 421 -0.184758 1 Al h 1
+
+ Vector 42 Occ=0.000000D+00 E= 2.922269D-02
+ MO Center= 1.1D-05, 8.2D-06, 7.5D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 415 0.720799 1 Al h -5 422 0.634146 1 Al h 2
+ 420 0.457085 1 Al h 0 421 -0.416775 1 Al h 1
+ 426 -0.297758 1 Al h -5 423 -0.277436 1 Al h 3
+ 433 -0.261940 1 Al h 2 425 0.252547 1 Al h 5
+ 418 -0.244462 1 Al h -2 416 0.225987 1 Al h -4
+
+ Vector 43 Occ=0.000000D+00 E= 2.922285D-02
+ MO Center= 1.1D-05, 8.3D-06, 7.5D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 425 0.720064 1 Al h 5 419 0.681879 1 Al h -1
+ 418 0.556852 1 Al h -2 436 -0.297468 1 Al h 5
+ 417 0.293222 1 Al h -3 430 -0.281691 1 Al h -1
+ 415 -0.256144 1 Al h -5 424 -0.232823 1 Al h 4
+ 429 -0.230055 1 Al h -2 423 -0.221167 1 Al h 3
+
+ Vector 44 Occ=0.000000D+00 E= 2.927502D-02
+ MO Center= 6.6D-06, 5.3D-06, 4.9D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 419 0.872061 1 Al h -1 425 -0.655617 1 Al h 5
+ 430 -0.360458 1 Al h -1 423 0.334344 1 Al h 3
+ 424 -0.334132 1 Al h 4 417 -0.306637 1 Al h -3
+ 436 0.271011 1 Al h 5 421 -0.258589 1 Al h 1
+ 416 -0.152630 1 Al h -4
+
+ Vector 45 Occ=0.000000D+00 E= 2.927561D-02
+ MO Center= 6.7D-06, 5.2D-06, 4.7D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 420 0.815412 1 Al h 0 415 -0.647089 1 Al h -5
+ 417 0.448231 1 Al h -3 423 0.389654 1 Al h 3
+ 431 -0.337122 1 Al h 0 416 0.301070 1 Al h -4
+ 426 0.267521 1 Al h -5 422 0.185523 1 Al h 2
+ 428 -0.185284 1 Al h -3 434 -0.161060 1 Al h 3
+
+ Vector 46 Occ=0.000000D+00 E= 2.931303D-02
+ MO Center= 2.8D-06, 2.3D-06, 2.2D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 416 0.665845 1 Al h -4 421 -0.662869 1 Al h 1
+ 420 -0.556488 1 Al h 0 418 -0.417096 1 Al h -2
+ 415 -0.408416 1 Al h -5 427 -0.275401 1 Al h -4
+ 432 0.274166 1 Al h 1 431 0.230167 1 Al h 0
+ 423 -0.175325 1 Al h 3 429 0.172524 1 Al h -2
+
+ Vector 47 Occ=0.000000D+00 E= 2.931340D-02
+ MO Center= 2.7D-06, 2.3D-06, 2.1D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 418 0.659146 1 Al h -2 424 -0.590525 1 Al h 4
+ 422 0.526277 1 Al h 2 419 -0.484964 1 Al h -1
+ 425 -0.393600 1 Al h 5 429 -0.272640 1 Al h -2
+ 420 -0.269412 1 Al h 0 435 0.244258 1 Al h 4
+ 433 -0.217705 1 Al h 2 430 0.200593 1 Al h -1
+
+ Vector 48 Occ=0.000000D+00 E= 2.933296D-02
+ MO Center= -1.2D-05, -4.4D-05, -1.8D-06, r^2= 7.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 1.334560 1 Al d -2 138 -1.305815 1 Al d -1
+ 132 -0.879541 1 Al d -2 133 0.860572 1 Al d -1
+ 139 0.764526 1 Al d 0 134 -0.503845 1 Al d 0
+ 142 -0.409731 1 Al d -2 143 0.400907 1 Al d -1
+ 141 0.391600 1 Al d 2 140 0.381729 1 Al d 1
+
+ Vector 49 Occ=0.000000D+00 E= 2.933308D-02
+ MO Center= -8.0D-05, -3.0D-05, -6.8D-05, r^2= 7.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 139 1.640015 1 Al d 0 141 -1.128468 1 Al d 2
+ 134 -1.080858 1 Al d 0 136 0.743713 1 Al d 2
+ 138 0.587771 1 Al d -1 144 -0.503534 1 Al d 0
+ 149 0.406051 1 Al d 0 133 -0.387375 1 Al d -1
+ 146 0.346463 1 Al d 2 151 -0.279393 1 Al d 2
+
+ Vector 50 Occ=0.000000D+00 E= 2.933752D-02
+ MO Center= -7.2D-06, -4.7D-06, -4.5D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 422 0.605242 1 Al h 2 421 0.595155 1 Al h 1
+ 423 0.463065 1 Al h 3 417 -0.459430 1 Al h -3
+ 416 0.423730 1 Al h -4 424 0.376883 1 Al h 4
+ 419 0.257650 1 Al h -1 433 -0.250497 1 Al h 2
+ 432 -0.246351 1 Al h 1 420 -0.203478 1 Al h 0
+
+ Vector 51 Occ=0.000000D+00 E= 2.933768D-02
+ MO Center= 1.1D-05, 8.0D-06, 8.1D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 421 0.645743 1 Al h 1 423 -0.564165 1 Al h 3
+ 424 -0.561026 1 Al h 4 418 -0.555753 1 Al h -2
+ 417 0.322297 1 Al h -3 432 -0.267293 1 Al h 1
+ 434 0.233524 1 Al h 3 435 0.232204 1 Al h 4
+ 429 0.230043 1 Al h -2 422 0.226096 1 Al h 2
+
+ Vector 52 Occ=0.000000D+00 E= 2.934471D-02
+ MO Center= 4.1D-06, 3.2D-06, 3.3D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 417 0.650957 1 Al h -3 420 -0.500337 1 Al h 0
+ 422 0.502674 1 Al h 2 423 0.492299 1 Al h 3
+ 416 -0.455841 1 Al h -4 418 -0.348377 1 Al h -2
+ 421 -0.272115 1 Al h 1 428 -0.269419 1 Al h -3
+ 431 0.207131 1 Al h 0 433 -0.208065 1 Al h 2
+
+ Vector 53 Occ=0.000000D+00 E= 3.046538D-02
+ MO Center= -7.9D-05, -6.4D-05, -5.9D-05, r^2= 7.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 140 1.769014 1 Al d 1 135 -1.130939 1 Al d 1
+ 141 0.738888 1 Al d 2 3 -0.723394 1 Al s
+ 2 0.591435 1 Al s 139 0.586272 1 Al d 0
+ 145 -0.567980 1 Al d 1 138 0.553186 1 Al d -1
+ 137 -0.517431 1 Al d -2 136 -0.472366 1 Al d 2
+
+ Vector 54 Occ=0.000000D+00 E= 3.074132D-02
+ MO Center= -1.7D-04, -1.3D-04, -1.2D-04, r^2= 6.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 1.538890 1 Al d -2 138 1.267082 1 Al d -1
+ 132 -0.970973 1 Al d -2 133 -0.799470 1 Al d -1
+ 139 -0.581944 1 Al d 0 142 -0.503804 1 Al d -2
+ 143 -0.414769 1 Al d -1 147 0.388421 1 Al d -2
+ 134 0.367173 1 Al d 0 140 0.333524 1 Al d 1
+
+ Vector 55 Occ=0.000000D+00 E= 3.074202D-02
+ MO Center= -1.7D-04, -1.3D-04, -1.2D-04, r^2= 6.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 141 1.560064 1 Al d 2 140 -1.049512 1 Al d 1
+ 136 -0.984324 1 Al d 2 138 0.683783 1 Al d -1
+ 139 0.668686 1 Al d 0 135 0.662194 1 Al d 1
+ 146 -0.510648 1 Al d 2 133 -0.431430 1 Al d -1
+ 134 -0.421918 1 Al d 0 151 0.393748 1 Al d 2
+
+ Vector 56 Occ=0.000000D+00 E= 3.170901D-02
+ MO Center= 6.1D-05, 5.0D-05, 4.8D-05, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 53 5.739948 1 Al pz 51 -5.282574 1 Al px
+ 50 -4.304685 1 Al pz 56 -4.202277 1 Al pz
+ 48 3.961833 1 Al px 54 3.867376 1 Al px
+ 59 2.690846 1 Al pz 57 -2.476396 1 Al px
+ 52 1.674453 1 Al py 62 -1.672329 1 Al pz
+
+ Vector 57 Occ=0.000000D+00 E= 3.183159D-02
+ MO Center= 1.5D-04, 1.4D-04, 1.0D-04, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 6.977854 1 Al py 49 -5.194770 1 Al py
+ 55 -5.137517 1 Al py 53 -3.482983 1 Al pz
+ 58 3.297549 1 Al py 50 2.592943 1 Al pz
+ 56 2.564429 1 Al pz 61 -1.998786 1 Al py
+ 46 1.728434 1 Al py 59 -1.646011 1 Al pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.183288D-02
+ MO Center= 2.9D-04, 2.0D-04, 2.1D-04, r^2= 1.2D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 51 5.751320 1 Al px 48 -4.281772 1 Al px
+ 53 4.289763 1 Al pz 54 -4.234494 1 Al px
+ 52 3.437211 1 Al py 50 -3.193513 1 Al pz
+ 56 -3.158441 1 Al pz 57 2.717980 1 Al px
+ 49 -2.558888 1 Al py 55 -2.530691 1 Al py
+
+ Vector 59 Occ=0.000000D+00 E= 3.719062D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 515 0.504958 1 Al i -5 514 0.393557 1 Al i -6
+ 516 0.390564 1 Al i -4 524 -0.374695 1 Al i 4
+ 523 0.349767 1 Al i 3 525 0.256398 1 Al i 5
+ 522 -0.241153 1 Al i 2 517 0.193534 1 Al i -3
+
+ Vector 60 Occ=0.000000D+00 E= 3.719080D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 525 0.506856 1 Al i 5 526 -0.403151 1 Al i 6
+ 524 -0.387146 1 Al i 4 516 -0.372796 1 Al i -4
+ 517 -0.351110 1 Al i -3 515 -0.253419 1 Al i -5
+ 518 -0.234766 1 Al i -2 523 0.191310 1 Al i 3
+
+ Vector 61 Occ=0.000000D+00 E= 3.724239D-02
+ MO Center= 2.6D-05, 1.9D-05, 1.8D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 526 0.504013 1 Al i 6 518 -0.450692 1 Al i -2
+ 517 -0.425799 1 Al i -3 519 -0.347357 1 Al i -1
+ 514 0.270519 1 Al i -6 515 0.235993 1 Al i -5
+ 525 -0.225263 1 Al i 5 520 0.182866 1 Al i 0
+
+ Vector 62 Occ=0.000000D+00 E= 3.724328D-02
+ MO Center= 2.5D-05, 2.0D-05, 1.8D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 514 0.496205 1 Al i -6 522 0.470341 1 Al i 2
+ 523 -0.425575 1 Al i 3 521 -0.265707 1 Al i 1
+ 526 -0.266841 1 Al i 6 515 0.233001 1 Al i -5
+ 525 0.228904 1 Al i 5 519 0.224816 1 Al i -1
+ 520 0.207837 1 Al i 0
+
+ Vector 63 Occ=0.000000D+00 E= 3.728968D-02
+ MO Center= 2.1D-05, 1.6D-05, 1.5D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 514 0.468939 1 Al i -6 519 -0.422675 1 Al i -1
+ 524 0.393600 1 Al i 4 520 -0.389401 1 Al i 0
+ 521 0.288593 1 Al i 1 522 -0.283396 1 Al i 2
+ 526 -0.258828 1 Al i 6 516 -0.178744 1 Al i -4
+
+ Vector 64 Occ=0.000000D+00 E= 3.729015D-02
+ MO Center= 2.1D-05, 1.6D-05, 1.5D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 519 0.516880 1 Al i -1 526 0.459655 1 Al i 6
+ 516 -0.391860 1 Al i -4 520 -0.377418 1 Al i 0
+ 514 0.271149 1 Al i -6 518 0.249263 1 Al i -2
+ 524 -0.201707 1 Al i 4 522 -0.157506 1 Al i 2
+
+ Vector 65 Occ=0.000000D+00 E= 3.732584D-02
+ MO Center= 1.7D-05, 1.4D-05, 1.3D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 519 0.511544 1 Al i -1 525 -0.445445 1 Al i 5
+ 518 -0.439209 1 Al i -2 526 -0.401478 1 Al i 6
+ 522 -0.301147 1 Al i 2 521 -0.172448 1 Al i 1
+ 517 -0.166907 1 Al i -3 523 0.165083 1 Al i 3
+
+ Vector 66 Occ=0.000000D+00 E= 3.732726D-02
+ MO Center= 1.8D-05, 1.4D-05, 1.3D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 520 0.585686 1 Al i 0 515 -0.415111 1 Al i -5
+ 514 0.393933 1 Al i -6 517 0.373198 1 Al i -3
+ 523 0.310727 1 Al i 3 521 0.224692 1 Al i 1
+ 516 -0.169175 1 Al i -4
+
+ Vector 67 Occ=0.000000D+00 E= 3.735515D-02
+ MO Center= 1.5D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 518 0.562982 1 Al i -2 525 -0.428608 1 Al i 5
+ 523 0.401709 1 Al i 3 522 0.345707 1 Al i 2
+ 517 -0.318048 1 Al i -3 526 -0.209769 1 Al i 6
+ 524 -0.180878 1 Al i 4
+
+ Vector 68 Occ=0.000000D+00 E= 3.735530D-02
+ MO Center= 1.5D-05, 1.2D-05, 1.1D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 521 0.679974 1 Al i 1 515 0.486484 1 Al i -5
+ 516 -0.366223 1 Al i -4 514 -0.219358 1 Al i -6
+ 522 0.205549 1 Al i 2 519 0.193477 1 Al i -1
+
+ Vector 69 Occ=0.000000D+00 E= 3.737212D-02
+ MO Center= 3.3D-06, 9.8D-06, 1.0D-06, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 524 0.509939 1 Al i 4 523 0.462116 1 Al i 3
+ 525 0.356134 1 Al i 5 522 0.344637 1 Al i 2
+ 516 0.295787 1 Al i -4 520 -0.260568 1 Al i 0
+ 517 -0.183480 1 Al i -3 519 0.168066 1 Al i -1
+ 518 -0.162797 1 Al i -2
+
+ Vector 70 Occ=0.000000D+00 E= 3.737261D-02
+ MO Center= 2.4D-05, 1.2D-05, 2.0D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 522 0.489076 1 Al i 2 520 -0.421819 1 Al i 0
+ 524 -0.394912 1 Al i 4 518 -0.376822 1 Al i -2
+ 517 0.365310 1 Al i -3 525 -0.228918 1 Al i 5
+ 521 0.219911 1 Al i 1 515 -0.201183 1 Al i -5
+
+ Vector 71 Occ=0.000000D+00 E= 3.737749D-02
+ MO Center= 1.4D-05, 1.1D-05, 1.0D-05, r^2= 2.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 516 0.513576 1 Al i -4 521 0.474289 1 Al i 1
+ 517 -0.451943 1 Al i -3 523 -0.359817 1 Al i 3
+ 515 -0.285316 1 Al i -5 524 -0.194447 1 Al i 4
+ 520 0.175231 1 Al i 0 519 0.155583 1 Al i -1
+
+ Vector 72 Occ=0.000000D+00 E= 4.685866D-02
+ MO Center= -1.3D-05, -1.0D-05, -9.4D-06, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 214 1.354994 1 Al f -3 216 -1.226369 1 Al f -1
+ 217 1.079463 1 Al f 0 207 -0.707129 1 Al f -3
+ 209 0.640014 1 Al f -1 210 -0.563340 1 Al f 0
+ 221 -0.487680 1 Al f -3 223 0.441466 1 Al f -1
+ 224 -0.388581 1 Al f 0 219 0.237534 1 Al f 2
+
+ Vector 73 Occ=0.000000D+00 E= 4.685882D-02
+ MO Center= -1.3D-05, -1.0D-05, -9.4D-06, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 220 1.348929 1 Al f 3 216 1.077787 1 Al f -1
+ 217 0.958516 1 Al f 0 218 -0.783039 1 Al f 1
+ 213 -0.703965 1 Al f 3 209 -0.562464 1 Al f -1
+ 210 -0.500197 1 Al f 0 227 -0.485524 1 Al f 3
+ 211 0.408637 1 Al f 1 223 -0.387983 1 Al f -1
+
+ Vector 74 Occ=0.000000D+00 E= 4.688409D-02
+ MO Center= -1.5D-05, -1.1D-05, -1.0D-05, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 218 1.386089 1 Al f 1 219 1.180336 1 Al f 2
+ 215 -0.827575 1 Al f -2 211 -0.724022 1 Al f 1
+ 212 -0.616562 1 Al f 2 225 -0.496391 1 Al f 1
+ 214 0.441891 1 Al f -3 208 0.432281 1 Al f -2
+ 216 0.429572 1 Al f -1 226 -0.422701 1 Al f 2
+
+ Vector 75 Occ=0.000000D+00 E= 4.711378D-02
+ MO Center= -1.2D-05, -6.2D-06, -9.5D-06, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 215 1.192114 1 Al f -2 219 1.089259 1 Al f 2
+ 220 0.901735 1 Al f 3 216 -0.893318 1 Al f -1
+ 208 -0.620390 1 Al f -2 212 -0.566888 1 Al f 2
+ 217 -0.490731 1 Al f 0 213 -0.469252 1 Al f 3
+ 209 0.464902 1 Al f -1 222 -0.431764 1 Al f -2
+
+ Vector 76 Occ=0.000000D+00 E= 4.711671D-02
+ MO Center= -1.4D-05, -1.4D-05, -9.0D-06, r^2= 8.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 217 1.365090 1 Al f 0 218 1.215820 1 Al f 1
+ 215 0.813728 1 Al f -2 214 -0.753041 1 Al f -3
+ 210 -0.710385 1 Al f 0 211 -0.632717 1 Al f 1
+ 224 -0.494302 1 Al f 0 225 -0.440340 1 Al f 1
+ 208 -0.423477 1 Al f -2 207 0.391878 1 Al f -3
+
+ Vector 77 Occ=0.000000D+00 E= 4.781427D-02
+ MO Center= -1.4D-05, -1.1D-05, -1.0D-05, r^2= 8.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 220 1.384288 1 Al f 3 219 -1.347485 1 Al f 2
+ 213 -0.711145 1 Al f 3 218 0.696062 1 Al f 1
+ 212 0.692267 1 Al f 2 216 -0.583641 1 Al f -1
+ 227 -0.521307 1 Al f 3 226 0.507355 1 Al f 2
+ 217 -0.387185 1 Al f 0 211 -0.357587 1 Al f 1
+
+ Vector 78 Occ=0.000000D+00 E= 4.781899D-02
+ MO Center= -1.4D-05, -1.1D-05, -1.0D-05, r^2= 8.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 214 1.385095 1 Al f -3 215 1.332726 1 Al f -2
+ 216 0.816063 1 Al f -1 207 -0.711533 1 Al f -3
+ 208 -0.684616 1 Al f -2 221 -0.521458 1 Al f -3
+ 222 -0.501836 1 Al f -2 217 -0.435670 1 Al f 0
+ 209 -0.419219 1 Al f -1 219 -0.362242 1 Al f 2
+
+ Vector 79 Occ=0.000000D+00 E= 5.872638D-02
+ MO Center= -4.6D-06, -3.7D-06, -3.0D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 315 1.182529 1 Al g 4 310 -1.095810 1 Al g -1
+ 313 -0.689585 1 Al g 2 312 0.627348 1 Al g 1
+ 306 -0.570160 1 Al g 4 301 0.528358 1 Al g -1
+ 324 -0.409705 1 Al g 4 319 0.379762 1 Al g -1
+ 309 -0.336528 1 Al g -2 304 0.332516 1 Al g 2
+
+ Vector 80 Occ=0.000000D+00 E= 5.873567D-02
+ MO Center= -4.7D-06, -3.3D-06, -3.7D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 307 1.230996 1 Al g -4 311 0.922937 1 Al g 0
+ 309 -0.704457 1 Al g -2 310 -0.611875 1 Al g -1
+ 298 -0.593498 1 Al g -4 313 0.577119 1 Al g 2
+ 302 -0.444967 1 Al g 0 316 -0.426368 1 Al g -4
+ 312 -0.367250 1 Al g 1 300 0.339633 1 Al g -2
+
+ Vector 81 Occ=0.000000D+00 E= 5.875980D-02
+ MO Center= -6.4D-06, 1.4D-07, -5.5D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 314 1.100262 1 Al g 3 309 1.024685 1 Al g -2
+ 313 0.590313 1 Al g 2 315 0.585211 1 Al g 4
+ 308 -0.552514 1 Al g -3 305 -0.530753 1 Al g 3
+ 300 -0.494292 1 Al g -2 312 -0.467068 1 Al g 1
+ 310 -0.447360 1 Al g -1 323 -0.379097 1 Al g 3
+
+ Vector 82 Occ=0.000000D+00 E= 5.876112D-02
+ MO Center= -9.2D-06, -1.2D-05, -5.1D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 312 1.514435 1 Al g 1 308 -0.804219 1 Al g -3
+ 303 -0.730538 1 Al g 1 321 -0.521833 1 Al g 1
+ 310 0.439129 1 Al g -1 313 0.422463 1 Al g 2
+ 307 0.404300 1 Al g -4 311 0.399061 1 Al g 0
+ 299 0.387931 1 Al g -3 317 0.277235 1 Al g -3
+
+ Vector 83 Occ=0.000000D+00 E= 5.882653D-02
+ MO Center= -6.1D-06, -3.2D-06, -4.8D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 311 1.127358 1 Al g 0 307 -0.933255 1 Al g -4
+ 308 0.919027 1 Al g -3 302 -0.543328 1 Al g 0
+ 310 -0.493205 1 Al g -1 312 0.467228 1 Al g 1
+ 298 0.449788 1 Al g -4 299 -0.442953 1 Al g -3
+ 320 -0.390846 1 Al g 0 309 0.369915 1 Al g -2
+
+ Vector 84 Occ=0.000000D+00 E= 5.883156D-02
+ MO Center= -8.4D-06, -5.1D-06, -6.5D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 310 1.080058 1 Al g -1 315 0.928342 1 Al g 4
+ 314 0.873768 1 Al g 3 309 -0.727655 1 Al g -2
+ 301 -0.520518 1 Al g -1 311 0.474959 1 Al g 0
+ 306 -0.447388 1 Al g 4 305 -0.421125 1 Al g 3
+ 319 -0.374299 1 Al g -1 300 0.350695 1 Al g -2
+
+ Vector 85 Occ=0.000000D+00 E= 5.883977D-02
+ MO Center= -6.1D-06, -7.6D-06, -3.4D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 313 1.169162 1 Al g 2 311 -0.981982 1 Al g 0
+ 309 -0.717951 1 Al g -2 308 0.660154 1 Al g -3
+ 304 -0.563595 1 Al g 2 312 0.476702 1 Al g 1
+ 302 0.473322 1 Al g 0 314 0.414009 1 Al g 3
+ 322 -0.403943 1 Al g 2 300 0.346105 1 Al g -2
+
+ Vector 86 Occ=0.000000D+00 E= 5.919555D-02
+ MO Center= -1.3D-06, -1.2D-06, -1.3D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 308 1.004694 1 Al g -3 309 0.856539 1 Al g -2
+ 315 0.849789 1 Al g 4 314 -0.706122 1 Al g 3
+ 307 0.628548 1 Al g -4 310 0.591335 1 Al g -1
+ 299 -0.481836 1 Al g -3 300 -0.410766 1 Al g -2
+ 306 -0.407541 1 Al g 4 317 -0.356384 1 Al g -3
+
+ Vector 87 Occ=0.000000D+00 E= 5.920218D-02
+ MO Center= -1.4D-06, -1.2D-06, -1.3D-06, r^2= 1.0D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 314 0.986163 1 Al g 3 313 -0.894802 1 Al g 2
+ 307 0.850780 1 Al g -4 308 0.695425 1 Al g -3
+ 315 -0.634328 1 Al g 4 305 -0.472915 1 Al g 3
+ 312 0.463771 1 Al g 1 304 0.429109 1 Al g 2
+ 298 -0.407998 1 Al g -4 323 -0.349932 1 Al g 3
+
+ Vector 88 Occ=0.000000D+00 E= 6.232473D-02
+ MO Center= -2.8D-05, -2.2D-05, -2.0D-05, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 2.038660 1 Al d -2 142 -1.708391 1 Al d -2
+ 138 1.493728 1 Al d -1 143 -1.251746 1 Al d -1
+ 139 -1.001765 1 Al d 0 144 0.839467 1 Al d 0
+ 132 -0.820309 1 Al d -2 141 -0.792867 1 Al d 2
+ 140 0.781676 1 Al d 1 146 0.664530 1 Al d 2
+
+ Vector 89 Occ=0.000000D+00 E= 6.232599D-02
+ MO Center= -2.8D-05, -2.2D-05, -2.0D-05, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 141 2.037978 1 Al d 2 146 -1.707711 1 Al d 2
+ 138 1.337337 1 Al d -1 140 -1.313726 1 Al d 1
+ 143 -1.120694 1 Al d -1 145 1.100933 1 Al d 1
+ 136 -0.820043 1 Al d 2 139 0.717814 1 Al d 0
+ 137 0.669134 1 Al d -2 144 -0.601539 1 Al d 0
+
+ Vector 90 Occ=0.000000D+00 E= 6.268613D-02
+ MO Center= -6.8D-06, -1.3D-05, -3.8D-06, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 137 1.929668 1 Al d -2 138 -1.781514 1 Al d -1
+ 142 -1.637363 1 Al d -2 143 1.511719 1 Al d -1
+ 139 1.366122 1 Al d 0 144 -1.159210 1 Al d 0
+ 132 -0.773975 1 Al d -2 133 0.714565 1 Al d -1
+ 134 -0.547957 1 Al d 0 140 0.509357 1 Al d 1
+
+ Vector 91 Occ=0.000000D+00 E= 6.268659D-02
+ MO Center= -2.8D-05, -1.5D-05, -2.3D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 139 2.237501 1 Al d 0 144 -1.898582 1 Al d 0
+ 141 -1.689900 1 Al d 2 146 1.433923 1 Al d 2
+ 138 1.051734 1 Al d -1 134 -0.897428 1 Al d 0
+ 143 -0.892509 1 Al d -1 136 0.677804 1 Al d 2
+ 149 0.484253 1 Al d 0 133 -0.421835 1 Al d -1
+
+ Vector 92 Occ=0.000000D+00 E= 6.434781D-02
+ MO Center= -1.5D-05, -1.2D-05, -1.2D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 140 2.481353 1 Al d 1 145 -2.155288 1 Al d 1
+ 3 1.940647 1 Al s 4 -1.638969 1 Al s
+ 2 -1.039028 1 Al s 141 1.034158 1 Al d 2
+ 135 -0.984384 1 Al d 1 146 -0.898297 1 Al d 2
+ 139 0.819730 1 Al d 0 138 0.781190 1 Al d -1
+
+ Vector 93 Occ=0.000000D+00 E= 6.845249D-02
+ MO Center= -1.4D-04, -1.1D-04, -9.6D-05, r^2= 7.4D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 18.582208 1 Al s 4 -15.834160 1 Al s
+ 2 -9.784456 1 Al s 7 -3.754043 1 Al s
+ 8 3.413692 1 Al s 5 3.149605 1 Al s
+ 6 3.041422 1 Al s 1 2.577976 1 Al s
+ 9 -1.812053 1 Al s 10 0.749985 1 Al s
+
+ Vector 94 Occ=0.000000D+00 E= 6.937126D-02
+ MO Center= 2.3D-05, 1.9D-05, 1.5D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 426 1.050793 1 Al h -5 431 0.670697 1 Al h 0
+ 433 0.635386 1 Al h 2 429 -0.627743 1 Al h -2
+ 415 -0.477503 1 Al h -5 428 -0.467852 1 Al h -3
+ 430 -0.379895 1 Al h -1 432 -0.346169 1 Al h 1
+ 437 -0.336949 1 Al h -5 427 0.334042 1 Al h -4
+
+ Vector 95 Occ=0.000000D+00 E= 6.937385D-02
+ MO Center= 2.4D-05, 1.8D-05, 1.9D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 436 0.995071 1 Al h 5 430 0.781568 1 Al h -1
+ 433 0.708651 1 Al h 2 429 0.484095 1 Al h -2
+ 432 -0.464523 1 Al h 1 425 -0.452176 1 Al h 5
+ 434 -0.449673 1 Al h 3 435 -0.426172 1 Al h 4
+ 419 -0.355154 1 Al h -1 422 -0.322031 1 Al h 2
+
+ Vector 96 Occ=0.000000D+00 E= 6.941924D-02
+ MO Center= 9.0D-06, 1.5D-05, 1.5D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 431 0.908997 1 Al h 0 427 -0.904465 1 Al h -4
+ 432 0.743752 1 Al h 1 430 0.549152 1 Al h -1
+ 434 0.438045 1 Al h 3 416 0.410966 1 Al h -4
+ 420 -0.413015 1 Al h 0 426 0.392415 1 Al h -5
+ 421 -0.337955 1 Al h 1 428 0.324211 1 Al h -3
+
+ Vector 97 Occ=0.000000D+00 E= 6.942050D-02
+ MO Center= 1.3D-05, 1.2D-05, 1.2D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 429 1.061463 1 Al h -2 430 -1.043186 1 Al h -1
+ 418 -0.482294 1 Al h -2 419 0.473973 1 Al h -1
+ 433 0.450467 1 Al h 2 432 0.444061 1 Al h 1
+ 435 -0.368961 1 Al h 4 440 -0.339437 1 Al h -2
+ 441 0.333987 1 Al h -1 434 -0.281114 1 Al h 3
+
+ Vector 98 Occ=0.000000D+00 E= 6.942717D-02
+ MO Center= 2.4D-05, 1.3D-05, 4.9D-06, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 436 1.029739 1 Al h 5 435 0.780636 1 Al h 4
+ 430 -0.699742 1 Al h -1 428 0.548643 1 Al h -3
+ 425 -0.467826 1 Al h 5 431 0.458672 1 Al h 0
+ 424 -0.354668 1 Al h 4 432 0.353910 1 Al h 1
+ 447 -0.329922 1 Al h 5 419 0.317880 1 Al h -1
+
+ Vector 99 Occ=0.000000D+00 E= 6.943204D-02
+ MO Center= 2.0D-05, 1.5D-05, 1.5D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 426 0.904313 1 Al h -5 431 -0.676795 1 Al h 0
+ 433 -0.631130 1 Al h 2 428 -0.600736 1 Al h -3
+ 434 -0.600066 1 Al h 3 435 0.415607 1 Al h 4
+ 415 -0.410816 1 Al h -5 427 -0.378674 1 Al h -4
+ 430 0.343063 1 Al h -1 432 0.328891 1 Al h 1
+
+ Vector 100 Occ=0.000000D+00 E= 6.945947D-02
+ MO Center= 1.3D-05, 9.0D-06, 1.1D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 431 0.953162 1 Al h 0 433 -0.706165 1 Al h 2
+ 428 -0.668722 1 Al h -3 434 -0.609772 1 Al h 3
+ 427 0.537664 1 Al h -4 429 0.460802 1 Al h -2
+ 420 -0.432976 1 Al h 0 426 -0.363115 1 Al h -5
+ 422 0.320797 1 Al h 2 435 -0.312957 1 Al h 4
+
+ Vector 101 Occ=0.000000D+00 E= 6.947351D-02
+ MO Center= 2.4D-06, 7.5D-06, 6.8D-07, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 428 0.821061 1 Al h -3 432 -0.717997 1 Al h 1
+ 433 -0.672081 1 Al h 2 434 -0.650928 1 Al h 3
+ 427 -0.608978 1 Al h -4 435 -0.559805 1 Al h 4
+ 417 -0.372934 1 Al h -3 421 0.326120 1 Al h 1
+ 422 0.305264 1 Al h 2 423 0.295653 1 Al h 3
+
+ Vector 102 Occ=0.000000D+00 E= 6.947582D-02
+ MO Center= 2.5D-05, 1.4D-05, 2.0D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 432 1.030796 1 Al h 1 429 -0.768321 1 Al h -2
+ 434 -0.709814 1 Al h 3 435 -0.646646 1 Al h 4
+ 421 -0.468190 1 Al h 1 433 0.377731 1 Al h 2
+ 418 0.348969 1 Al h -2 443 -0.329631 1 Al h 1
+ 423 0.322398 1 Al h 3 424 0.293707 1 Al h 4
+
+ Vector 103 Occ=0.000000D+00 E= 6.958571D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 427 1.055861 1 Al h -4 428 0.876477 1 Al h -3
+ 426 0.700856 1 Al h -5 429 0.494573 1 Al h -2
+ 416 -0.479023 1 Al h -4 436 -0.409379 1 Al h 5
+ 417 -0.397631 1 Al h -3 438 -0.343361 1 Al h -4
+ 415 -0.317956 1 Al h -5 433 -0.287066 1 Al h 2
+
+ Vector 104 Occ=0.000000D+00 E= 6.959148D-02
+ MO Center= 3.0D-05, 2.3D-05, 2.1D-05, r^2= 1.1D+02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 435 1.034135 1 Al h 4 434 -0.883986 1 Al h 3
+ 436 -0.729283 1 Al h 5 433 0.556360 1 Al h 2
+ 424 -0.469149 1 Al h 4 423 0.401028 1 Al h 3
+ 426 -0.365912 1 Al h -5 446 -0.336439 1 Al h 4
+ 425 0.330848 1 Al h 5 445 0.287657 1 Al h 3
+
+ Vector 105 Occ=0.000000D+00 E= 7.300678D-02
+ MO Center= 1.2D-04, 1.6D-04, 7.0D-05, r^2= 7.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 10.751623 1 Al py 52 -9.337754 1 Al py
+ 54 7.835999 1 Al px 51 -6.805574 1 Al px
+ 58 -6.643824 1 Al py 57 -4.842130 1 Al px
+ 49 4.229989 1 Al py 56 4.141219 1 Al pz
+ 61 3.663263 1 Al py 53 -3.596600 1 Al pz
+
+ Vector 106 Occ=0.000000D+00 E= 7.300999D-02
+ MO Center= 4.8D-05, -2.5D-05, 5.3D-05, r^2= 7.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 8.779433 1 Al pz 55 -8.373935 1 Al py
+ 53 -7.624987 1 Al pz 52 7.272844 1 Al py
+ 54 6.850088 1 Al px 51 -5.949372 1 Al px
+ 59 -5.425006 1 Al pz 58 5.174417 1 Al py
+ 57 -4.232816 1 Al px 50 3.454069 1 Al pz
+
+ Vector 107 Occ=0.000000D+00 E= 7.347737D-02
+ MO Center= 1.4D-05, 1.2D-05, 1.2D-05, r^2= 7.8D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 10.125564 1 Al pz 54 -9.383495 1 Al px
+ 53 -8.761281 1 Al pz 51 8.119264 1 Al px
+ 59 -6.253258 1 Al pz 57 5.794932 1 Al px
+ 50 3.959283 1 Al pz 48 -3.669152 1 Al px
+ 62 3.389653 1 Al pz 60 -3.141273 1 Al px
+
+ Vector 108 Occ=0.000000D+00 E= 9.651071D-02
+ MO Center= -8.9D-06, -7.1D-06, -6.5D-06, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 221 -1.544027 1 Al f -3 223 1.544332 1 Al f -1
+ 214 1.348376 1 Al f -3 216 -1.348607 1 Al f -1
+ 224 -1.186011 1 Al f 0 217 1.035700 1 Al f 0
+ 207 -0.484033 1 Al f -3 209 0.484125 1 Al f -1
+ 228 0.447872 1 Al f -3 230 -0.448012 1 Al f -1
+
+ Vector 109 Occ=0.000000D+00 E= 9.651115D-02
+ MO Center= -8.9D-06, -7.0D-06, -6.5D-06, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.577653 1 Al f 3 220 -1.377732 1 Al f 3
+ 224 1.199583 1 Al f 0 223 1.166402 1 Al f -1
+ 217 -1.047609 1 Al f 0 216 -1.018575 1 Al f -1
+ 225 -0.855888 1 Al f 1 218 0.747373 1 Al f 1
+ 213 0.494570 1 Al f 3 234 -0.457658 1 Al f 3
+
+ Vector 110 Occ=0.000000D+00 E= 9.652401D-02
+ MO Center= -1.0D-05, -7.8D-06, -7.2D-06, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 225 1.655522 1 Al f 1 218 -1.446349 1 Al f 1
+ 226 1.382516 1 Al f 2 219 -1.207845 1 Al f 2
+ 222 -0.970683 1 Al f -2 215 0.848012 1 Al f -2
+ 221 0.575866 1 Al f -3 211 0.519173 1 Al f 1
+ 214 -0.503127 1 Al f -3 232 -0.481118 1 Al f 1
+
+ Vector 111 Occ=0.000000D+00 E= 9.699237D-02
+ MO Center= -9.2D-06, -5.6D-06, -7.3D-06, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 222 1.568120 1 Al f -2 215 -1.365124 1 Al f -2
+ 226 1.202091 1 Al f 2 219 -1.046537 1 Al f 2
+ 223 -0.989585 1 Al f -1 227 0.990004 1 Al f 3
+ 216 0.861469 1 Al f -1 220 -0.861801 1 Al f 3
+ 55 0.665934 1 Al py 221 -0.639162 1 Al f -3
+
+ Vector 112 Occ=0.000000D+00 E= 9.699342D-02
+ MO Center= -8.9D-06, -8.8D-06, -6.1D-06, r^2= 5.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 224 1.681436 1 Al f 0 217 -1.463826 1 Al f 0
+ 225 1.431067 1 Al f 1 218 -1.245807 1 Al f 1
+ 221 -0.753981 1 Al f -3 214 0.656383 1 Al f -3
+ 222 0.623387 1 Al f -2 215 -0.542744 1 Al f -2
+ 210 0.524822 1 Al f 0 56 -0.499559 1 Al pz
+
+ Vector 113 Occ=0.000000D+00 E= 9.905618D-02
+ MO Center= -1.2D-05, -9.7D-06, -9.0D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.556451 1 Al f 3 226 -1.343609 1 Al f 2
+ 220 -1.332381 1 Al f 3 219 1.150170 1 Al f 2
+ 223 -0.938143 1 Al f -1 216 0.803033 1 Al f -1
+ 222 -0.797659 1 Al f -2 215 0.682864 1 Al f -2
+ 225 0.647480 1 Al f 1 218 -0.554210 1 Al f 1
+
+ Vector 114 Occ=0.000000D+00 E= 9.905991D-02
+ MO Center= -1.2D-05, -9.7D-06, -9.0D-06, r^2= 5.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 221 1.549329 1 Al f -3 222 1.360043 1 Al f -2
+ 214 -1.326356 1 Al f -3 215 -1.164265 1 Al f -2
+ 226 -0.881117 1 Al f 2 219 0.754309 1 Al f 2
+ 223 0.682860 1 Al f -1 224 -0.619764 1 Al f 0
+ 225 0.606974 1 Al f 1 216 -0.584573 1 Al f -1
+
+ Vector 115 Occ=0.000000D+00 E= 1.204400D-01
+ MO Center= -8.3D-06, -5.5D-06, -6.1D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 321 1.167424 1 Al g 1 317 -1.083147 1 Al g -3
+ 312 -0.891968 1 Al g 1 308 0.827571 1 Al g -3
+ 318 0.799598 1 Al g -2 322 0.781109 1 Al g 2
+ 323 0.649375 1 Al g 3 309 -0.610900 1 Al g -2
+ 313 -0.596778 1 Al g 2 314 -0.496174 1 Al g 3
+
+ Vector 116 Occ=0.000000D+00 E= 1.204404D-01
+ MO Center= -3.4D-06, -3.5D-06, -2.1D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 321 1.373355 1 Al g 1 323 -1.089737 1 Al g 3
+ 312 -1.049308 1 Al g 1 318 -0.843189 1 Al g -2
+ 314 0.832597 1 Al g 3 309 0.644203 1 Al g -2
+ 319 0.583874 1 Al g -1 324 -0.528582 1 Al g 4
+ 310 -0.446119 1 Al g -1 320 0.408116 1 Al g 0
+
+ Vector 117 Occ=0.000000D+00 E= 1.206071D-01
+ MO Center= -6.3D-06, -4.8D-06, -4.5D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 322 1.243850 1 Al g 2 313 -0.949470 1 Al g 2
+ 318 -0.902441 1 Al g -2 317 0.860601 1 Al g -3
+ 320 -0.837347 1 Al g 0 323 0.701030 1 Al g 3
+ 309 0.688840 1 Al g -2 308 -0.656934 1 Al g -3
+ 311 0.639215 1 Al g 0 314 -0.535100 1 Al g 3
+
+ Vector 118 Occ=0.000000D+00 E= 1.206391D-01
+ MO Center= -5.2D-06, -4.0D-06, -3.7D-06, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 320 1.270447 1 Al g 0 316 -1.014557 1 Al g -4
+ 311 -0.969081 1 Al g 0 317 0.950245 1 Al g -3
+ 307 0.773898 1 Al g -4 308 -0.724851 1 Al g -3
+ 319 -0.623722 1 Al g -1 318 0.582865 1 Al g -2
+ 310 0.475777 1 Al g -1 142 -0.471396 1 Al d -2
+
+ Vector 119 Occ=0.000000D+00 E= 1.206414D-01
+ MO Center= -5.1D-06, -4.1D-06, -3.5D-06, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 319 1.154043 1 Al g -1 324 0.968955 1 Al g 4
+ 310 -0.880316 1 Al g -1 320 0.844553 1 Al g 0
+ 323 0.828836 1 Al g 3 315 -0.739154 1 Al g 4
+ 322 -0.662934 1 Al g 2 311 -0.644256 1 Al g 0
+ 314 -0.632247 1 Al g 3 318 -0.632334 1 Al g -2
+
+ Vector 120 Occ=0.000000D+00 E= 1.208583D-01
+ MO Center= -3.5D-06, -2.7D-06, -2.5D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 324 1.371528 1 Al g 4 319 -1.266023 1 Al g -1
+ 315 -1.044614 1 Al g 4 310 0.964219 1 Al g -1
+ 322 -0.711200 1 Al g 2 321 0.673449 1 Al g 1
+ 313 0.541624 1 Al g 2 312 -0.512929 1 Al g 1
+ 333 -0.399973 1 Al g 4 318 -0.390100 1 Al g -2
+
+ Vector 121 Occ=0.000000D+00 E= 1.208614D-01
+ MO Center= -3.5D-06, -2.7D-06, -2.5D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 316 1.356169 1 Al g -4 320 1.038726 1 Al g 0
+ 307 -1.032958 1 Al g -4 311 -0.791178 1 Al g 0
+ 318 -0.784121 1 Al g -2 319 -0.716245 1 Al g -1
+ 322 0.649962 1 Al g 2 309 0.597238 1 Al g -2
+ 310 0.545569 1 Al g -1 321 -0.507183 1 Al g 1
+
+ Vector 122 Occ=0.000000D+00 E= 1.229325D-01
+ MO Center= -2.1D-06, -1.7D-06, -1.7D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 317 1.367714 1 Al g -3 316 1.160069 1 Al g -4
+ 308 -1.029007 1 Al g -3 318 0.973156 1 Al g -2
+ 307 -0.872772 1 Al g -4 309 -0.732115 1 Al g -2
+ 319 0.498369 1 Al g -1 326 -0.410996 1 Al g -3
+ 322 -0.393970 1 Al g 2 310 -0.374951 1 Al g -1
+
+ Vector 123 Occ=0.000000D+00 E= 1.229330D-01
+ MO Center= -2.1D-06, -1.8D-06, -1.7D-06, r^2= 5.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 323 1.371409 1 Al g 3 324 -1.158704 1 Al g 4
+ 314 -1.031804 1 Al g 3 322 -0.973566 1 Al g 2
+ 315 0.871763 1 Al g 4 313 0.732466 1 Al g 2
+ 319 -0.460234 1 Al g -1 321 0.440689 1 Al g 1
+ 332 -0.412113 1 Al g 3 305 0.359066 1 Al g 3
+
+ Vector 124 Occ=0.000000D+00 E= 1.273099D-01
+ MO Center= -1.8D-06, -1.4D-06, -1.4D-06, r^2= 3.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 142 2.262435 1 Al d -2 146 -1.970922 1 Al d 2
+ 144 -1.612236 1 Al d 0 145 1.618691 1 Al d 1
+ 137 -1.524269 1 Al d -2 147 -1.503364 1 Al d -2
+ 141 1.327854 1 Al d 2 151 1.309690 1 Al d 2
+ 143 1.251119 1 Al d -1 139 1.086211 1 Al d 0
+
+ Vector 125 Occ=0.000000D+00 E= 1.273104D-01
+ MO Center= -1.8D-06, -1.4D-06, -1.4D-06, r^2= 3.6D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 143 2.399369 1 Al d -1 146 2.207659 1 Al d 2
+ 142 1.821677 1 Al d -2 138 -1.616537 1 Al d -1
+ 148 -1.594358 1 Al d -1 141 -1.487409 1 Al d 2
+ 151 -1.466916 1 Al d 2 145 -1.286802 1 Al d 1
+ 137 -1.227328 1 Al d -2 147 -1.210481 1 Al d -2
+
+ Vector 126 Occ=0.000000D+00 E= 1.298872D-01
+ MO Center= -4.3D-06, -3.4D-06, -3.5D-06, r^2= 3.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 142 2.528578 1 Al d -2 144 2.208362 1 Al d 0
+ 143 -2.180442 1 Al d -1 147 -1.754397 1 Al d -2
+ 137 -1.678917 1 Al d -2 149 -1.532242 1 Al d 0
+ 148 1.512874 1 Al d -1 139 -1.466295 1 Al d 0
+ 138 1.447753 1 Al d -1 145 0.603228 1 Al d 1
+
+ Vector 127 Occ=0.000000D+00 E= 1.298880D-01
+ MO Center= -3.8D-06, -3.3D-06, -3.0D-06, r^2= 3.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 144 2.726817 1 Al d 0 146 -2.307396 1 Al d 2
+ 149 -1.891929 1 Al d 0 139 -1.810545 1 Al d 0
+ 143 1.717498 1 Al d -1 151 1.600936 1 Al d 2
+ 141 1.532056 1 Al d 2 148 -1.191683 1 Al d -1
+ 138 -1.140357 1 Al d -1 145 -0.640734 1 Al d 1
+
+ Vector 128 Occ=0.000000D+00 E= 1.326026D-01
+ MO Center= -6.4D-06, -5.3D-06, -5.0D-06, r^2= 3.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 145 3.345892 1 Al d 1 150 -2.363348 1 Al d 1
+ 140 -2.200300 1 Al d 1 146 1.395306 1 Al d 2
+ 144 1.105735 1 Al d 0 143 1.051356 1 Al d -1
+ 151 -0.985568 1 Al d 2 142 -0.971739 1 Al d -2
+ 141 -0.917564 1 Al d 2 149 -0.781033 1 Al d 0
+
+ Vector 129 Occ=0.000000D+00 E= 1.421197D-01
+ MO Center= -4.3D-05, -3.4D-05, -3.1D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 439 0.977315 1 Al h -3 444 0.757900 1 Al h 2
+ 445 0.755950 1 Al h 3 442 -0.738019 1 Al h 0
+ 428 -0.671272 1 Al h -3 438 -0.671510 1 Al h -4
+ 440 -0.547725 1 Al h -2 433 -0.520586 1 Al h 2
+ 434 -0.519211 1 Al h 3 431 0.506949 1 Al h 0
+
+ Vector 130 Occ=0.000000D+00 E= 1.421615D-01
+ MO Center= -4.5D-05, -3.6D-05, -3.3D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 438 0.998638 1 Al h -4 443 -0.995859 1 Al h 1
+ 442 -0.830621 1 Al h 0 427 -0.685680 1 Al h -4
+ 432 0.683761 1 Al h 1 440 -0.629381 1 Al h -2
+ 437 -0.610579 1 Al h -5 431 0.570309 1 Al h 0
+ 429 0.432133 1 Al h -2 426 0.419217 1 Al h -5
+
+ Vector 131 Occ=0.000000D+00 E= 1.421624D-01
+ MO Center= -4.6D-05, -3.6D-05, -3.3D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 440 0.975719 1 Al h -2 446 -0.879168 1 Al h 4
+ 444 0.804026 1 Al h 2 441 -0.737350 1 Al h -1
+ 429 -0.669939 1 Al h -2 435 0.603648 1 Al h 4
+ 447 -0.582272 1 Al h 5 433 -0.552070 1 Al h 2
+ 430 0.506269 1 Al h -1 442 -0.435081 1 Al h 0
+
+ Vector 132 Occ=0.000000D+00 E= 1.422448D-01
+ MO Center= -4.0D-05, -5.1D-05, -2.3D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 445 1.079424 1 Al h 3 446 0.990073 1 Al h 4
+ 439 -0.841675 1 Al h -3 434 -0.740927 1 Al h 3
+ 435 -0.679596 1 Al h 4 428 0.577738 1 Al h -3
+ 440 0.573539 1 Al h -2 55 0.458935 1 Al py
+ 58 -0.447460 1 Al py 444 0.407978 1 Al h 2
+
+ Vector 133 Occ=0.000000D+00 E= 1.422454D-01
+ MO Center= -5.0D-05, -2.0D-05, -4.1D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 443 1.317963 1 Al h 1 432 -0.904677 1 Al h 1
+ 444 0.867842 1 Al h 2 440 -0.607312 1 Al h -2
+ 433 -0.595684 1 Al h 2 438 0.548186 1 Al h -4
+ 429 0.416852 1 Al h -2 441 0.416019 1 Al h -1
+ 442 -0.407659 1 Al h 0 427 -0.376284 1 Al h -4
+
+ Vector 134 Occ=0.000000D+00 E= 1.424658D-01
+ MO Center= -5.0D-05, -3.9D-05, -3.6D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 441 0.930363 1 Al h -1 442 0.831120 1 Al h 0
+ 445 0.759676 1 Al h 3 447 -0.762614 1 Al h 5
+ 430 -0.637690 1 Al h -1 437 -0.624384 1 Al h -5
+ 431 -0.569736 1 Al h 0 434 -0.520708 1 Al h 3
+ 436 0.522755 1 Al h 5 446 -0.505020 1 Al h 4
+
+ Vector 135 Occ=0.000000D+00 E= 1.424660D-01
+ MO Center= -5.0D-05, -3.9D-05, -3.6D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 441 0.921288 1 Al h -1 442 -0.911401 1 Al h 0
+ 439 -0.796126 1 Al h -3 437 0.765529 1 Al h -5
+ 430 -0.631491 1 Al h -1 447 -0.629880 1 Al h 5
+ 431 0.624755 1 Al h 0 428 0.545704 1 Al h -3
+ 426 -0.524759 1 Al h -5 438 -0.478777 1 Al h -4
+
+ Vector 136 Occ=0.000000D+00 E= 1.425271D-01
+ MO Center= -5.3D-05, -4.1D-05, -3.8D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 437 0.980360 1 Al h -5 444 0.978384 1 Al h 2
+ 426 -0.671732 1 Al h -5 433 -0.670346 1 Al h 2
+ 443 -0.641815 1 Al h 1 442 0.630624 1 Al h 0
+ 447 0.608491 1 Al h 5 445 -0.485435 1 Al h 3
+ 432 0.439757 1 Al h 1 431 -0.432097 1 Al h 0
+
+ Vector 137 Occ=0.000000D+00 E= 1.425275D-01
+ MO Center= -5.3D-05, -4.1D-05, -3.8D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 447 0.978718 1 Al h 5 441 0.973449 1 Al h -1
+ 440 0.903584 1 Al h -2 436 -0.670605 1 Al h 5
+ 430 -0.667001 1 Al h -1 429 -0.619153 1 Al h -2
+ 437 -0.602767 1 Al h -5 439 0.486834 1 Al h -3
+ 426 0.412998 1 Al h -5 442 -0.349818 1 Al h 0
+
+ Vector 138 Occ=0.000000D+00 E= 1.440435D-01
+ MO Center= -6.6D-05, -5.2D-05, -4.7D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 438 1.123813 1 Al h -4 439 0.991724 1 Al h -3
+ 437 0.770933 1 Al h -5 427 -0.764342 1 Al h -4
+ 428 -0.674479 1 Al h -3 440 0.612846 1 Al h -2
+ 426 -0.524324 1 Al h -5 447 -0.467372 1 Al h 5
+ 429 -0.416808 1 Al h -2 449 -0.321924 1 Al h -4
+
+ Vector 139 Occ=0.000000D+00 E= 1.440456D-01
+ MO Center= -6.6D-05, -5.2D-05, -4.7D-05, r^2= 6.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 446 1.122406 1 Al h 4 445 -0.993507 1 Al h 3
+ 447 -0.772427 1 Al h 5 435 -0.763370 1 Al h 4
+ 434 0.675702 1 Al h 3 444 0.613101 1 Al h 2
+ 436 0.525333 1 Al h 5 437 -0.466471 1 Al h -5
+ 433 -0.416989 1 Al h 2 457 -0.321517 1 Al h 4
+
+ Vector 140 Occ=0.000000D+00 E= 1.456386D-01
+ MO Center= 5.8D-05, 7.0D-05, 3.5D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 537 0.611346 1 Al i 4 530 -0.408078 1 Al i -3
+ 538 0.395707 1 Al i 5 536 0.315957 1 Al i 3
+ 531 0.253513 1 Al i -2 535 -0.239796 1 Al i 2
+ 533 0.217103 1 Al i 0 534 -0.158904 1 Al i 1
+
+ Vector 141 Occ=0.000000D+00 E= 1.456407D-01
+ MO Center= 2.5D-05, -2.5D-06, 2.5D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 535 0.556093 1 Al i 2 533 -0.445179 1 Al i 0
+ 536 0.342165 1 Al i 3 531 -0.338500 1 Al i -2
+ 529 0.295740 1 Al i -4 528 -0.234219 1 Al i -5
+ 537 0.234412 1 Al i 4 534 0.199836 1 Al i 1
+ 538 0.197164 1 Al i 5
+
+ Vector 142 Occ=0.000000D+00 E= 1.456996D-01
+ MO Center= 5.0D-05, 3.8D-05, 3.7D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 532 0.544039 1 Al i -1 531 -0.435521 1 Al i -2
+ 538 -0.430356 1 Al i 5 539 -0.354926 1 Al i 6
+ 535 -0.293526 1 Al i 2 536 0.272048 1 Al i 3
+ 527 0.184992 1 Al i -6
+
+ Vector 143 Occ=0.000000D+00 E= 1.457020D-01
+ MO Center= 4.9D-05, 3.9D-05, 3.5D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 533 0.588466 1 Al i 0 528 -0.438771 1 Al i -5
+ 530 0.388611 1 Al i -3 527 0.362758 1 Al i -6
+ 534 0.281450 1 Al i 1 536 0.243023 1 Al i 3
+ 539 0.192256 1 Al i 6 529 -0.150417 1 Al i -4
+
+ Vector 144 Occ=0.000000D+00 E= 1.457197D-01
+ MO Center= 4.0D-05, 3.5D-05, 2.9D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 529 0.534453 1 Al i -4 530 -0.486110 1 Al i -3
+ 534 0.442808 1 Al i 1 536 -0.371334 1 Al i 3
+ 528 -0.278093 1 Al i -5 537 -0.195186 1 Al i 4
+ 4 -0.174066 1 Al s 533 0.172533 1 Al i 0
+ 532 0.157080 1 Al i -1
+
+ Vector 145 Occ=0.000000D+00 E= 1.457529D-01
+ MO Center= 4.4D-05, 3.5D-05, 3.3D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 531 0.487276 1 Al i -2 535 0.407794 1 Al i 2
+ 538 -0.394157 1 Al i 5 536 0.383789 1 Al i 3
+ 530 -0.308196 1 Al i -3 534 0.303070 1 Al i 1
+ 539 -0.245230 1 Al i 6 528 0.210121 1 Al i -5
+ 529 -0.186366 1 Al i -4
+
+ Vector 146 Occ=0.000000D+00 E= 1.457542D-01
+ MO Center= 4.7D-05, 3.5D-05, 3.5D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 534 0.652019 1 Al i 1 528 0.444278 1 Al i -5
+ 529 -0.305592 1 Al i -4 531 -0.290191 1 Al i -2
+ 527 -0.241909 1 Al i -6 532 0.229446 1 Al i -1
+ 538 0.198222 1 Al i 5 537 0.184784 1 Al i 4
+ 536 -0.177968 1 Al i 3
+
+ Vector 147 Occ=0.000000D+00 E= 1.459847D-01
+ MO Center= 6.2D-05, 4.7D-05, 4.2D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 532 0.645710 1 Al i -1 539 0.525466 1 Al i 6
+ 537 -0.434785 1 Al i 4 534 -0.225135 1 Al i 1
+ 527 -0.188594 1 Al i -6
+
+ Vector 148 Occ=0.000000D+00 E= 1.459874D-01
+ MO Center= 6.0D-05, 4.8D-05, 4.4D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 533 0.554656 1 Al i 0 527 -0.511325 1 Al i -6
+ 529 0.411925 1 Al i -4 535 0.313456 1 Al i 2
+ 531 -0.230814 1 Al i -2 539 -0.196905 1 Al i 6
+ 534 -0.187164 1 Al i 1 530 0.155450 1 Al i -3
+
+ Vector 149 Occ=0.000000D+00 E= 1.460544D-01
+ MO Center= 6.5D-05, 5.2D-05, 4.8D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 531 0.448751 1 Al i -2 539 -0.437870 1 Al i 6
+ 530 0.434294 1 Al i -3 527 -0.359000 1 Al i -6
+ 532 0.325570 1 Al i -1 528 -0.278958 1 Al i -5
+ 533 -0.226010 1 Al i 0 535 -0.189184 1 Al i 2
+ 538 0.184593 1 Al i 5
+
+ Vector 150 Occ=0.000000D+00 E= 1.460566D-01
+ MO Center= 6.7D-05, 5.2D-05, 4.7D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 527 0.453589 1 Al i -6 535 0.444720 1 Al i 2
+ 536 -0.442577 1 Al i 3 539 -0.354175 1 Al i 6
+ 532 0.296182 1 Al i -1 538 0.280048 1 Al i 5
+ 534 -0.250715 1 Al i 1 528 0.181326 1 Al i -5
+ 533 0.157472 1 Al i 0
+
+ Vector 151 Occ=0.000000D+00 E= 1.473549D-01
+ MO Center= 8.6D-05, 6.7D-05, 6.0D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 528 0.560387 1 Al i -5 529 0.471942 1 Al i -4
+ 527 0.412097 1 Al i -6 536 0.300676 1 Al i 3
+ 537 -0.281205 1 Al i 4 530 0.267829 1 Al i -3
+ 535 -0.229671 1 Al i 2
+
+ Vector 152 Occ=0.000000D+00 E= 1.473596D-01
+ MO Center= 8.6D-05, 6.7D-05, 6.0D-05, r^2= 5.5D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 538 0.561778 1 Al i 5 537 -0.471671 1 Al i 4
+ 539 -0.407756 1 Al i 6 530 -0.302954 1 Al i -3
+ 529 -0.280541 1 Al i -4 536 0.271994 1 Al i 3
+ 531 -0.220278 1 Al i -2
+
+ Vector 153 Occ=0.000000D+00 E= 1.537901D-01
+ MO Center= -2.4D-05, -3.1D-05, -1.3D-05, r^2= 4.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 15.050936 1 Al py 58 -14.590518 1 Al py
+ 54 11.140839 1 Al px 57 -10.799965 1 Al px
+ 52 -8.918334 1 Al py 61 8.586596 1 Al py
+ 51 -6.601441 1 Al px 60 6.355791 1 Al px
+ 56 5.945111 1 Al pz 59 -5.763311 1 Al pz
+
+ Vector 154 Occ=0.000000D+00 E= 1.537915D-01
+ MO Center= -7.8D-06, 6.2D-06, -8.7D-06, r^2= 4.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 12.321813 1 Al pz 55 -11.946261 1 Al py
+ 59 -11.944782 1 Al pz 58 11.580702 1 Al py
+ 54 9.563672 1 Al px 57 -9.271023 1 Al px
+ 53 -7.301267 1 Al pz 52 7.078752 1 Al py
+ 62 7.029532 1 Al pz 61 -6.815268 1 Al py
+
+ Vector 155 Occ=0.000000D+00 E= 1.552318D-01
+ MO Center= -2.3D-06, -1.8D-06, -1.3D-06, r^2= 4.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 14.196214 1 Al pz 59 -13.897500 1 Al pz
+ 54 -13.142767 1 Al px 57 12.866129 1 Al px
+ 53 -8.368249 1 Al pz 62 8.246634 1 Al pz
+ 51 7.747301 1 Al px 60 -7.634580 1 Al px
+ 55 4.120989 1 Al py 58 -4.034328 1 Al py
+
+ Vector 156 Occ=0.000000D+00 E= 1.691919D-01
+ MO Center= 2.8D-05, 2.2D-05, 1.9D-05, r^2= 4.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 27.048885 1 Al s 3 -19.901177 1 Al s
+ 5 -15.728754 1 Al s 7 9.200500 1 Al s
+ 2 7.829426 1 Al s 8 -6.865634 1 Al s
+ 9 4.412466 1 Al s 6 -2.574121 1 Al s
+ 1 -1.844839 1 Al s 10 -1.793989 1 Al s
+
+ Vector 157 Occ=0.000000D+00 E= 1.922976D-01
+ MO Center= -6.2D-06, -4.9D-06, -4.5D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 221 1.788766 1 Al f -3 228 -1.692788 1 Al f -3
+ 223 -1.680307 1 Al f -1 230 1.590170 1 Al f -1
+ 224 1.380385 1 Al f 0 231 -1.306333 1 Al f 0
+ 214 -1.016955 1 Al f -3 216 0.955281 1 Al f -1
+ 217 -0.784773 1 Al f 0 235 0.455544 1 Al f -3
+
+ Vector 158 Occ=0.000000D+00 E= 1.922978D-01
+ MO Center= -6.2D-06, -4.9D-06, -4.5D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.775800 1 Al f 3 234 -1.680528 1 Al f 3
+ 223 1.365986 1 Al f -1 224 1.335252 1 Al f 0
+ 230 -1.292707 1 Al f -1 231 -1.263591 1 Al f 0
+ 225 -1.053527 1 Al f 1 220 -1.009579 1 Al f 3
+ 232 0.997008 1 Al f 1 216 -0.776584 1 Al f -1
+
+ Vector 159 Occ=0.000000D+00 E= 1.932437D-01
+ MO Center= -7.0D-06, -5.6D-06, -5.1D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 225 1.834323 1 Al f 1 232 -1.745633 1 Al f 1
+ 226 1.580858 1 Al f 2 233 -1.504429 1 Al f 2
+ 222 -1.102795 1 Al f -2 229 1.049481 1 Al f -2
+ 218 -1.040990 1 Al f 1 219 -0.897144 1 Al f 2
+ 215 0.625838 1 Al f -2 221 0.604471 1 Al f -3
+
+ Vector 160 Occ=0.000000D+00 E= 1.934246D-01
+ MO Center= -6.8D-06, -4.9D-06, -5.1D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 222 1.911996 1 Al f -2 229 -1.817815 1 Al f -2
+ 226 1.096081 1 Al f 2 215 -1.084906 1 Al f -2
+ 233 -1.042085 1 Al f 2 221 -0.969631 1 Al f -3
+ 223 -0.929789 1 Al f -1 228 0.921856 1 Al f -3
+ 227 0.899828 1 Al f 3 230 0.884008 1 Al f -1
+
+ Vector 161 Occ=0.000000D+00 E= 1.934250D-01
+ MO Center= -6.2D-06, -5.5D-06, -4.4D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 224 1.868228 1 Al f 0 231 -1.776187 1 Al f 0
+ 225 1.478690 1 Al f 1 232 -1.405860 1 Al f 1
+ 217 -1.060081 1 Al f 0 226 -0.976620 1 Al f 2
+ 233 0.928515 1 Al f 2 218 -0.839032 1 Al f 1
+ 227 -0.811228 1 Al f 3 234 0.771277 1 Al f 3
+
+ Vector 162 Occ=0.000000D+00 E= 1.943895D-01
+ MO Center= -7.7D-06, -6.0D-06, -5.5D-06, r^2= 3.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 227 1.767153 1 Al f 3 234 -1.674493 1 Al f 3
+ 226 -1.593284 1 Al f 2 233 1.509747 1 Al f 2
+ 220 -1.002006 1 Al f 3 223 -0.951247 1 Al f -1
+ 219 0.903414 1 Al f 2 230 0.901380 1 Al f -1
+ 225 0.791391 1 Al f 1 232 -0.749903 1 Al f 1
+
+ Vector 163 Occ=0.000000D+00 E= 1.943905D-01
+ MO Center= -7.7D-06, -6.0D-06, -5.5D-06, r^2= 3.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 221 1.761064 1 Al f -3 228 -1.668704 1 Al f -3
+ 222 1.601366 1 Al f -2 229 -1.517385 1 Al f -2
+ 214 -0.998570 1 Al f -3 215 -0.908012 1 Al f -2
+ 223 0.871420 1 Al f -1 230 -0.825726 1 Al f -1
+ 226 -0.805511 1 Al f 2 233 0.763258 1 Al f 2
+
+ Vector 164 Occ=0.000000D+00 E= 2.383975D-01
+ MO Center= -5.8D-06, -3.9D-06, -4.2D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 330 1.219378 1 Al g 1 326 -1.147121 1 Al g -3
+ 321 -1.097292 1 Al g 1 317 1.032270 1 Al g -3
+ 327 0.852318 1 Al g -2 331 0.830047 1 Al g 2
+ 318 -0.766976 1 Al g -2 322 -0.746936 1 Al g 2
+ 332 0.704949 1 Al g 3 323 -0.634372 1 Al g 3
+
+ Vector 165 Occ=0.000000D+00 E= 2.383977D-01
+ MO Center= -2.8D-06, -2.8D-06, -1.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 330 1.468828 1 Al g 1 321 -1.321768 1 Al g 1
+ 332 -1.144066 1 Al g 3 323 1.029518 1 Al g 3
+ 327 -0.881628 1 Al g -2 318 0.793357 1 Al g -2
+ 312 0.699929 1 Al g 1 328 0.620980 1 Al g -1
+ 319 -0.558810 1 Al g -1 333 -0.556595 1 Al g 4
+
+ Vector 166 Occ=0.000000D+00 E= 2.385924D-01
+ MO Center= -3.5D-06, -2.8D-06, -2.5D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 329 1.251386 1 Al g 0 320 -1.125747 1 Al g 0
+ 325 -1.040854 1 Al g -4 326 0.992988 1 Al g -3
+ 316 0.936352 1 Al g -4 317 -0.893294 1 Al g -3
+ 328 -0.807948 1 Al g -1 319 0.726828 1 Al g -1
+ 327 0.706847 1 Al g -2 318 -0.635875 1 Al g -2
+
+ Vector 167 Occ=0.000000D+00 E= 2.385934D-01
+ MO Center= -3.6D-06, -2.8D-06, -2.5D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 328 1.149362 1 Al g -1 319 -1.033971 1 Al g -1
+ 329 1.014215 1 Al g 0 333 1.009378 1 Al g 4
+ 332 0.929757 1 Al g 3 320 -0.912400 1 Al g 0
+ 324 -0.908049 1 Al g 4 323 -0.836416 1 Al g 3
+ 327 -0.636455 1 Al g -2 331 -0.634642 1 Al g 2
+
+ Vector 168 Occ=0.000000D+00 E= 2.386438D-01
+ MO Center= -4.6D-06, -3.6D-06, -3.2D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 331 1.338468 1 Al g 2 322 -1.203774 1 Al g 2
+ 327 -0.925586 1 Al g -2 326 0.918217 1 Al g -3
+ 329 -0.917457 1 Al g 0 318 0.832434 1 Al g -2
+ 317 -0.825812 1 Al g -3 320 0.825138 1 Al g 0
+ 332 0.707085 1 Al g 3 313 0.637224 1 Al g 2
+
+ Vector 169 Occ=0.000000D+00 E= 2.388467D-01
+ MO Center= -2.5D-06, -2.0D-06, -1.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 333 1.439431 1 Al g 4 328 -1.358669 1 Al g -1
+ 324 -1.294562 1 Al g 4 319 1.221920 1 Al g -1
+ 331 -0.730199 1 Al g 2 330 0.688967 1 Al g 1
+ 315 0.685258 1 Al g 4 322 0.656699 1 Al g 2
+ 310 -0.646801 1 Al g -1 321 -0.619627 1 Al g 1
+
+ Vector 170 Occ=0.000000D+00 E= 2.388473D-01
+ MO Center= -2.5D-06, -2.0D-06, -1.8D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 325 1.427484 1 Al g -4 316 -1.283824 1 Al g -4
+ 329 1.104433 1 Al g 0 320 -0.993287 1 Al g 0
+ 327 -0.812694 1 Al g -2 318 0.730905 1 Al g -2
+ 331 0.711123 1 Al g 2 328 -0.705827 1 Al g -1
+ 307 0.679584 1 Al g -4 322 -0.639551 1 Al g 2
+
+ Vector 171 Occ=0.000000D+00 E= 2.422222D-01
+ MO Center= -2.0D-06, -1.7D-06, -1.6D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 332 1.213376 1 Al g 3 333 -1.204135 1 Al g 4
+ 323 -1.083112 1 Al g 3 324 1.074861 1 Al g 4
+ 327 -0.800074 1 Al g -2 326 -0.766048 1 Al g -3
+ 318 0.714183 1 Al g -2 331 -0.687413 1 Al g 2
+ 317 0.683816 1 Al g -3 328 -0.671363 1 Al g -1
+
+ Vector 172 Occ=0.000000D+00 E= 2.422230D-01
+ MO Center= -2.0D-06, -1.7D-06, -1.6D-06, r^2= 3.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 325 1.205957 1 Al g -4 326 1.204114 1 Al g -3
+ 316 -1.076493 1 Al g -4 317 -1.074841 1 Al g -3
+ 331 -0.850930 1 Al g 2 322 0.759580 1 Al g 2
+ 332 0.757030 1 Al g 3 327 0.715809 1 Al g -2
+ 323 -0.675755 1 Al g 3 318 -0.638958 1 Al g -2
+
+ Vector 173 Occ=0.000000D+00 E= 2.593107D-01
+ MO Center= 4.9D-06, 3.9D-06, 3.4D-06, r^2= 2.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 147 3.231130 1 Al d -2 142 -2.625337 1 Al d -2
+ 148 2.401060 1 Al d -1 152 -2.011474 1 Al d -2
+ 143 -1.950889 1 Al d -1 149 -1.540775 1 Al d 0
+ 153 -1.494738 1 Al d -1 137 1.357154 1 Al d -2
+ 144 1.251901 1 Al d 0 150 1.168730 1 Al d 1
+
+ Vector 174 Occ=0.000000D+00 E= 2.593108D-01
+ MO Center= 4.9D-06, 3.9D-06, 3.4D-06, r^2= 2.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 151 3.238686 1 Al d 2 146 -2.631480 1 Al d 2
+ 150 -2.094566 1 Al d 1 148 2.020914 1 Al d -1
+ 156 -2.016177 1 Al d 2 145 1.701855 1 Al d 1
+ 143 -1.642020 1 Al d -1 141 1.360332 1 Al d 2
+ 155 1.303936 1 Al d 1 153 -1.258079 1 Al d -1
+
+ Vector 175 Occ=0.000000D+00 E= 2.638577D-01
+ MO Center= -2.3D-06, -8.4D-07, -1.9D-06, r^2= 2.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 147 2.863493 1 Al d -2 149 2.612180 1 Al d 0
+ 148 -2.426791 1 Al d -1 142 -2.294138 1 Al d -2
+ 144 -2.092788 1 Al d 0 143 1.944260 1 Al d -1
+ 152 -1.850587 1 Al d -2 154 -1.688177 1 Al d 0
+ 153 1.568367 1 Al d -1 137 1.181479 1 Al d -2
+
+ Vector 176 Occ=0.000000D+00 E= 2.638582D-01
+ MO Center= 4.7D-06, 2.7D-06, 3.5D-06, r^2= 2.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 149 3.032600 1 Al d 0 151 -2.637550 1 Al d 2
+ 144 -2.429629 1 Al d 0 146 2.113120 1 Al d 2
+ 148 2.034473 1 Al d -1 154 -1.959871 1 Al d 0
+ 156 1.704569 1 Al d 2 143 -1.629949 1 Al d -1
+ 153 -1.314823 1 Al d -1 139 1.251259 1 Al d 0
+
+ Vector 177 Occ=0.000000D+00 E= 2.677484D-01
+ MO Center= -9.4D-07, -7.7D-07, -7.1D-07, r^2= 2.0D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 150 3.809674 1 Al d 1 145 -3.031928 1 Al d 1
+ 155 -2.490571 1 Al d 1 151 1.588906 1 Al d 2
+ 140 1.556900 1 Al d 1 146 -1.264530 1 Al d 2
+ 149 1.258902 1 Al d 0 148 1.196331 1 Al d -1
+ 147 -1.106823 1 Al d -2 156 -1.038745 1 Al d 2
+
+ Vector 178 Occ=0.000000D+00 E= 2.802220D-01
+ MO Center= 5.3D-06, 4.3D-06, 4.0D-06, r^2= 3.3D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 450 1.011807 1 Al h -3 439 -0.800897 1 Al h -3
+ 455 0.796135 1 Al h 2 456 0.782531 1 Al h 3
+ 453 -0.774008 1 Al h 0 449 -0.699622 1 Al h -4
+ 444 -0.630182 1 Al h 2 445 -0.619411 1 Al h 3
+ 442 0.612676 1 Al h 0 438 0.553787 1 Al h -4
+
+ Vector 179 Occ=0.000000D+00 E= 2.803213D-01
+ MO Center= 6.6D-06, 5.2D-06, 4.8D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 449 -1.039694 1 Al h -4 454 1.044539 1 Al h 1
+ 453 0.877044 1 Al h 0 438 0.822761 1 Al h -4
+ 443 -0.826595 1 Al h 1 442 -0.694049 1 Al h 0
+ 448 0.642592 1 Al h -5 451 0.622063 1 Al h -2
+ 437 -0.508519 1 Al h -5 440 -0.492272 1 Al h -2
+
+ Vector 180 Occ=0.000000D+00 E= 2.803215D-01
+ MO Center= 6.6D-06, 5.3D-06, 4.8D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 451 1.041577 1 Al h -2 457 -0.915398 1 Al h 4
+ 455 0.833693 1 Al h 2 440 -0.824256 1 Al h -2
+ 452 -0.761318 1 Al h -1 446 0.724401 1 Al h 4
+ 444 -0.659750 1 Al h 2 458 -0.613221 1 Al h 5
+ 441 0.602469 1 Al h -1 447 0.485275 1 Al h 5
+
+ Vector 181 Occ=0.000000D+00 E= 2.803828D-01
+ MO Center= 6.7D-06, 1.1D-05, 3.3D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 456 1.115566 1 Al h 3 457 1.050581 1 Al h 4
+ 445 -0.882767 1 Al h 3 446 -0.831331 1 Al h 4
+ 450 -0.792068 1 Al h -3 451 0.745681 1 Al h -2
+ 439 0.626779 1 Al h -3 440 -0.590063 1 Al h -2
+ 58 0.482230 1 Al py 61 -0.449662 1 Al py
+
+ Vector 182 Occ=0.000000D+00 E= 2.803833D-01
+ MO Center= 4.7D-06, -1.8D-06, 5.2D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 454 1.303583 1 Al h 1 443 -1.031547 1 Al h 1
+ 455 0.981594 1 Al h 2 444 -0.776747 1 Al h 2
+ 449 0.654427 1 Al h -4 432 0.517201 1 Al h 1
+ 438 -0.517861 1 Al h -4 452 0.454780 1 Al h -1
+ 451 -0.441375 1 Al h -2 453 -0.412027 1 Al h 0
+
+ Vector 183 Occ=0.000000D+00 E= 2.808653D-01
+ MO Center= 8.1D-06, 6.4D-06, 5.8D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 453 1.246238 1 Al h 0 442 -0.985093 1 Al h 0
+ 448 -0.983476 1 Al h -5 437 0.777385 1 Al h -5
+ 456 0.669645 1 Al h 3 450 0.610774 1 Al h -3
+ 445 -0.529323 1 Al h 3 431 0.493737 1 Al h 0
+ 439 -0.482787 1 Al h -3 449 0.433655 1 Al h -4
+
+ Vector 184 Occ=0.000000D+00 E= 2.808659D-01
+ MO Center= 8.1D-06, 6.4D-06, 5.8D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 452 1.335651 1 Al h -1 441 -1.055768 1 Al h -1
+ 458 -0.991791 1 Al h 5 447 0.783966 1 Al h 5
+ 450 -0.580790 1 Al h -3 430 0.529146 1 Al h -1
+ 457 -0.486950 1 Al h 4 439 0.459088 1 Al h -3
+ 456 0.423190 1 Al h 3 436 -0.392923 1 Al h 5
+
+ Vector 185 Occ=0.000000D+00 E= 2.813253D-01
+ MO Center= 9.8D-06, 7.7D-06, 7.0D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 458 1.188478 1 Al h 5 452 1.055470 1 Al h -1
+ 447 -0.938327 1 Al h 5 441 -0.833313 1 Al h -1
+ 451 0.733554 1 Al h -2 440 -0.579158 1 Al h -2
+ 455 0.497154 1 Al h 2 436 0.470200 1 Al h 5
+ 456 -0.452142 1 Al h 3 457 -0.421453 1 Al h 4
+
+ Vector 186 Occ=0.000000D+00 E= 2.813255D-01
+ MO Center= 9.8D-06, 7.7D-06, 7.0D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 448 1.190425 1 Al h -5 437 -0.939864 1 Al h -5
+ 455 0.884833 1 Al h 2 453 0.744442 1 Al h 0
+ 444 -0.698593 1 Al h 2 451 -0.605127 1 Al h -2
+ 442 -0.587753 1 Al h 0 454 -0.581752 1 Al h 1
+ 440 0.477762 1 Al h -2 426 0.470972 1 Al h -5
+
+ Vector 187 Occ=0.000000D+00 E= 2.847646D-01
+ MO Center= 1.2D-05, 9.6D-06, 8.6D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 449 1.191173 1 Al h -4 450 0.963626 1 Al h -3
+ 438 -0.933758 1 Al h -4 448 0.895539 1 Al h -5
+ 439 -0.755394 1 Al h -3 437 -0.702003 1 Al h -5
+ 451 0.547292 1 Al h -2 427 0.466744 1 Al h -4
+ 440 -0.429012 1 Al h -2 455 -0.424021 1 Al h 2
+
+ Vector 188 Occ=0.000000D+00 E= 2.847656D-01
+ MO Center= 1.2D-05, 9.6D-06, 8.6D-06, r^2= 3.2D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 457 1.189679 1 Al h 4 456 -0.968408 1 Al h 3
+ 446 -0.932588 1 Al h 4 458 -0.896209 1 Al h 5
+ 445 0.759140 1 Al h 3 447 0.702546 1 Al h 5
+ 455 0.537114 1 Al h 2 435 0.466154 1 Al h 4
+ 444 -0.421045 1 Al h 2 451 0.388959 1 Al h -2
+
+ Vector 189 Occ=0.000000D+00 E= 3.097847D-01
+ MO Center= -5.3D-06, -4.9D-06, -3.4D-06, r^2= 2.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 21.381116 1 Al py 61 -19.843129 1 Al py
+ 55 -15.524722 1 Al py 57 12.046287 1 Al px
+ 64 11.825543 1 Al py 60 -11.179754 1 Al px
+ 54 -8.746756 1 Al px 52 7.546155 1 Al py
+ 63 6.662578 1 Al px 67 -5.546129 1 Al py
+
+ Vector 190 Occ=0.000000D+00 E= 3.097850D-01
+ MO Center= -5.0D-06, -3.3D-06, -3.6D-06, r^2= 2.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 59 16.714985 1 Al pz 62 -15.512622 1 Al pz
+ 57 14.318109 1 Al px 60 -13.288157 1 Al px
+ 56 -12.136686 1 Al pz 58 -11.926630 1 Al py
+ 61 11.068699 1 Al py 54 -10.396325 1 Al px
+ 65 9.244763 1 Al pz 55 8.659894 1 Al py
+
+ Vector 191 Occ=0.000000D+00 E= 3.131312D-01
+ MO Center= -5.1D-06, -4.0D-06, -3.5D-06, r^2= 2.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 59 18.007701 1 Al pz 62 -16.909875 1 Al pz
+ 57 -16.664979 1 Al px 60 15.648985 1 Al px
+ 56 -12.997064 1 Al pz 54 12.027973 1 Al px
+ 65 10.224009 1 Al pz 63 -9.461638 1 Al px
+ 53 6.301956 1 Al pz 51 -5.832072 1 Al px
+
+ Vector 192 Occ=0.000000D+00 E= 3.801857D-01
+ MO Center= -4.4D-06, -3.4D-06, -3.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 233 1.986955 1 Al f 2 234 -1.955713 1 Al f 3
+ 240 -1.729633 1 Al f 2 241 1.702439 1 Al f 3
+ 226 -1.336598 1 Al f 2 227 1.315582 1 Al f 3
+ 232 -1.058334 1 Al f 1 239 0.921273 1 Al f 1
+ 225 0.711927 1 Al f 1 230 0.674739 1 Al f -1
+
+ Vector 193 Occ=0.000000D+00 E= 3.801860D-01
+ MO Center= -4.4D-06, -3.4D-06, -3.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 228 1.954858 1 Al f -3 229 1.959939 1 Al f -2
+ 235 -1.701691 1 Al f -3 236 -1.706115 1 Al f -2
+ 221 -1.315011 1 Al f -3 222 -1.318428 1 Al f -2
+ 230 1.280152 1 Al f -1 237 -1.114366 1 Al f -1
+ 223 -0.861141 1 Al f -1 214 0.644478 1 Al f -3
+
+ Vector 194 Occ=0.000000D+00 E= 3.816663D-01
+ MO Center= -4.1D-06, -3.3D-06, -3.0D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 228 1.978718 1 Al f -3 230 -1.868050 1 Al f -1
+ 235 -1.745238 1 Al f -3 237 1.647633 1 Al f -1
+ 231 1.518643 1 Al f 0 238 -1.339453 1 Al f 0
+ 221 -1.327906 1 Al f -3 223 1.253633 1 Al f -1
+ 224 -1.019150 1 Al f 0 214 0.650940 1 Al f -3
+
+ Vector 195 Occ=0.000000D+00 E= 3.816664D-01
+ MO Center= -4.1D-06, -3.3D-06, -3.0D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 234 1.964209 1 Al f 3 241 -1.732443 1 Al f 3
+ 230 1.500291 1 Al f -1 231 1.488117 1 Al f 0
+ 227 -1.318168 1 Al f 3 237 -1.323267 1 Al f -1
+ 238 -1.312522 1 Al f 0 232 -1.166622 1 Al f 1
+ 239 1.028967 1 Al f 1 223 -1.006833 1 Al f -1
+
+ Vector 196 Occ=0.000000D+00 E= 3.847542D-01
+ MO Center= -4.3D-06, -3.5D-06, -3.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 229 2.112313 1 Al f -2 236 -1.876290 1 Al f -2
+ 222 -1.413554 1 Al f -2 233 1.233242 1 Al f 2
+ 240 -1.095440 1 Al f 2 228 -1.059293 1 Al f -3
+ 230 -1.045612 1 Al f -1 234 1.011619 1 Al f 3
+ 235 0.940926 1 Al f -3 237 0.928782 1 Al f -1
+
+ Vector 197 Occ=0.000000D+00 E= 3.847544D-01
+ MO Center= -4.4D-06, -3.4D-06, -3.3D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 231 2.073733 1 Al f 0 238 -1.842016 1 Al f 0
+ 232 1.651148 1 Al f 1 239 -1.466653 1 Al f 1
+ 224 -1.387742 1 Al f 0 225 -1.104943 1 Al f 1
+ 233 -1.054388 1 Al f 2 240 0.936572 1 Al f 2
+ 234 -0.877201 1 Al f 3 230 0.787210 1 Al f -1
+
+ Vector 198 Occ=0.000000D+00 E= 3.853809D-01
+ MO Center= -4.6D-06, -3.6D-06, -3.3D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 232 2.021340 1 Al f 1 239 -1.800765 1 Al f 1
+ 233 1.742851 1 Al f 2 240 -1.552668 1 Al f 2
+ 225 -1.351748 1 Al f 1 229 -1.213972 1 Al f -2
+ 226 -1.165509 1 Al f 2 236 1.081502 1 Al f -2
+ 222 0.811829 1 Al f -2 218 0.662098 1 Al f 1
+
+ Vector 199 Occ=0.000000D+00 E= 4.013310D-01
+ MO Center= -2.3D-07, -1.9D-07, -1.5D-07, r^2= 2.4D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 29.069476 1 Al s 5 -28.441841 1 Al s
+ 3 -17.091602 1 Al s 8 -15.763006 1 Al s
+ 6 10.765956 1 Al s 7 10.253809 1 Al s
+ 9 9.395354 1 Al s 2 6.038993 1 Al s
+ 10 -4.230337 1 Al s 14 1.652439 1 Al s
+
+ Vector 200 Occ=0.000000D+00 E= 4.709882D-01
+ MO Center= -1.5D-06, -1.2D-06, -1.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 342 1.467165 1 Al g 4 333 -1.401737 1 Al g 4
+ 337 -1.400368 1 Al g -1 328 1.337917 1 Al g -1
+ 324 0.854959 1 Al g 4 319 -0.816031 1 Al g -1
+ 340 -0.735381 1 Al g 2 331 0.702585 1 Al g 2
+ 339 0.693191 1 Al g 1 330 -0.662278 1 Al g 1
+
+ Vector 201 Occ=0.000000D+00 E= 4.709883D-01
+ MO Center= -1.5D-06, -1.2D-06, -1.1D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 334 1.457079 1 Al g -4 325 -1.392101 1 Al g -4
+ 338 1.132819 1 Al g 0 329 -1.082302 1 Al g 0
+ 316 0.849083 1 Al g -4 336 -0.823065 1 Al g -2
+ 327 0.786361 1 Al g -2 340 0.739369 1 Al g 2
+ 331 -0.706396 1 Al g 2 337 -0.696152 1 Al g -1
+
+ Vector 202 Occ=0.000000D+00 E= 4.721686D-01
+ MO Center= -1.2D-06, -9.6D-07, -9.0D-07, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 341 -1.219699 1 Al g 3 342 1.220683 1 Al g 4
+ 332 1.169518 1 Al g 3 333 -1.170451 1 Al g 4
+ 336 0.826048 1 Al g -2 335 0.800836 1 Al g -3
+ 327 -0.792076 1 Al g -2 326 -0.767902 1 Al g -3
+ 323 -0.712663 1 Al g 3 324 0.713231 1 Al g 4
+
+ Vector 203 Occ=0.000000D+00 E= 4.721690D-01
+ MO Center= -1.2D-06, -9.6D-07, -9.0D-07, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 334 1.220202 1 Al g -4 335 1.211079 1 Al g -3
+ 325 -1.170007 1 Al g -4 326 -1.161249 1 Al g -3
+ 340 -0.879323 1 Al g 2 331 0.843148 1 Al g 2
+ 341 0.794620 1 Al g 3 332 -0.761926 1 Al g 3
+ 316 0.712962 1 Al g -4 336 0.713064 1 Al g -2
+
+ Vector 204 Occ=0.000000D+00 E= 4.723097D-01
+ MO Center= -2.1D-06, -1.7D-06, -1.5D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 338 1.264608 1 Al g 0 329 -1.204686 1 Al g 0
+ 334 -1.059378 1 Al g -4 335 1.015453 1 Al g -3
+ 325 1.009177 1 Al g -4 326 -0.967341 1 Al g -3
+ 337 -0.860010 1 Al g -1 328 0.819248 1 Al g -1
+ 336 0.747684 1 Al g -2 320 0.734220 1 Al g 0
+
+ Vector 205 Occ=0.000000D+00 E= 4.723100D-01
+ MO Center= -2.1D-06, -1.7D-06, -1.5D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 337 1.158757 1 Al g -1 328 -1.103846 1 Al g -1
+ 338 1.079625 1 Al g 0 329 -1.028469 1 Al g 0
+ 342 1.029410 1 Al g 4 333 -0.980628 1 Al g 4
+ 341 0.954300 1 Al g 3 332 -0.909085 1 Al g 3
+ 319 0.672763 1 Al g -1 340 -0.657963 1 Al g 2
+
+ Vector 206 Occ=0.000000D+00 E= 4.730313D-01
+ MO Center= -3.6D-06, -2.2D-06, -2.8D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 335 1.181412 1 Al g -3 339 -1.133547 1 Al g 1
+ 326 -1.123070 1 Al g -3 330 1.077569 1 Al g 1
+ 336 -0.938032 1 Al g -2 327 0.891708 1 Al g -2
+ 340 -0.871479 1 Al g 2 331 0.828442 1 Al g 2
+ 341 -0.811153 1 Al g 3 332 0.771096 1 Al g 3
+
+ Vector 207 Occ=0.000000D+00 E= 4.730313D-01
+ MO Center= -1.6D-06, -1.9D-06, -9.4D-07, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 339 1.597272 1 Al g 1 330 -1.518395 1 Al g 1
+ 341 -1.115047 1 Al g 3 332 1.059982 1 Al g 3
+ 321 0.925164 1 Al g 1 336 -0.835371 1 Al g -2
+ 327 0.794118 1 Al g -2 323 -0.645850 1 Al g 3
+ 337 0.648524 1 Al g -1 328 -0.616498 1 Al g -1
+
+ Vector 208 Occ=0.000000D+00 E= 4.735604D-01
+ MO Center= -2.8D-06, -2.2D-06, -2.0D-06, r^2= 1.7D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 340 1.368205 1 Al g 2 331 -1.299843 1 Al g 2
+ 336 -0.952929 1 Al g -2 335 0.946074 1 Al g -3
+ 338 -0.934041 1 Al g 0 327 0.905314 1 Al g -2
+ 326 -0.898803 1 Al g -3 329 0.887373 1 Al g 0
+ 322 0.791752 1 Al g 2 341 0.731277 1 Al g 3
+
+ Vector 209 Occ=0.000000D+00 E= 5.296013D-01
+ MO Center= 2.6D-06, 2.0D-06, 1.8D-06, r^2= 1.1D+01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 152 3.583050 1 Al d -2 147 -3.109712 1 Al d -2
+ 153 2.873849 1 Al d -1 148 -2.494198 1 Al d -1
+ 157 -2.236095 1 Al d -2 142 1.923419 1 Al d -2
+ 158 -1.793501 1 Al d -1 143 1.542709 1 Al d -1
+ 154 -1.446523 1 Al d 0 149 1.255431 1 Al d 0
+
+
+ alpha - beta orbital overlaps
+ -----------------------------
+
+
+ alpha 1 2 3 4 5 6 7 8 9 10
+ beta 1 2 4 3 5 6 9 8 7 10
+ overlap 1.000 1.000 0.961 0.961 1.000 0.999 0.996 0.928 0.928 0.991
+
+
+ alpha 11 12 13 14 15 16 17 18 19 20
+ beta 11 12 13 14 15 16 17 18 19 22
+ overlap 0.989 0.729 0.729 0.994 0.984 0.823 0.823 0.996 0.996 0.990
+
+
+ alpha 21 22 23 24 25 26 27 28 29 30
+ beta 20 21 23 24 25 26 27 28 29 39
+ overlap 0.988 0.992 0.999 0.997 0.971 0.971 0.977 0.977 1.000 0.936
+
+
+ alpha 31 32 33 34 35 36 37 38 39 40
+ beta 30 31 32 33 34 35 36 37 38 48
+ overlap 0.997 0.997 0.993 0.993 0.995 0.995 0.946 0.947 0.956 0.980
+
+
+ alpha 41 42 43 44 45 46 47 48 49 50
+ beta 49 53 56 40 41 42 43 44 45 46
+ overlap 0.980 0.973 0.989 0.996 0.996 0.998 0.998 0.999 0.999 0.991
+
+
+ alpha 51 52 53 54 55 56 57 58 59 60
+ beta 47 50 51 52 54 55 57 58 59 60
+ overlap 0.991 0.990 0.990 1.000 0.990 0.990 0.995 0.995 0.988 0.988
+
+
+ alpha 61 62 63 64 65 66 67 68 69 70
+ beta 61 62 63 64 65 66 67 68 69 70
+ overlap 1.000 1.000 0.995 0.995 1.000 1.000 0.967 0.967 0.986 0.985
+
+
+ alpha 71 72 73 74 75 76 77 78 79 80
+ beta 71 74 72 73 75 76 77 78 90 91
+ overlap 1.000 1.000 0.933 0.933 0.904 0.904 0.995 0.995 0.936 0.936
+
+
+ alpha 81 82 83 84 85 86 87 88 89 90
+ beta 92 79 81 82 80 85 83 84 86 87
+ overlap 0.971 0.949 0.705 0.763 0.962 0.922 0.936 0.976 0.921 0.921
+
+
+ alpha 91 92 93 94 95 96 97 98 99 100
+ beta 88 89 93 107 94 95 96 97 99 98
+ overlap 0.989 0.989 0.989 0.989 0.841 0.824 0.812 0.725 0.674 0.863
+
+
+ alpha 101 102 103 104 105 106 107 108 109 110
+ beta 100 101 102 103 104 105 106 110 108 109
+ overlap 0.788 0.930 0.931 0.976 0.976 0.930 0.930 0.997 0.969 0.969
+
+
+ alpha 111 112 113 114 115 116 117 118 119 120
+ beta 111 112 113 114 115 116 117 118 119 120
+ overlap 0.968 0.968 0.999 0.999 0.766 0.766 0.937 0.989 0.989 0.993
+
+
+ alpha 121 122 123 124 125 126 127 128 129 130
+ beta 121 126 127 128 122 123 124 125 129 130
+ overlap 0.993 0.701 0.702 0.925 0.903 0.903 0.992 0.992 1.000 0.992
+
+
+ alpha 131 132 133 134 135 136 137 138 139 140
+ beta 131 133 132 135 134 136 137 138 139 140
+ overlap 0.992 0.964 0.964 0.953 0.953 0.997 0.997 0.953 0.953 0.992
+
+
+ alpha 141 142 143 144 145 146 147 148 149 150
+ beta 141 142 143 144 145 146 148 147 149 150
+ overlap 0.992 0.999 0.985 0.983 0.998 0.997 0.977 0.977 0.992 0.992
+
+
+ alpha 151 152 153 154 155 156 157 158 159 160
+ beta 151 152 155 153 154 156 159 157 158 160
+ overlap 0.974 0.974 0.995 0.970 0.970 0.997 0.998 0.962 0.962 0.866
+
+
+ alpha 161 162 163 164 165 166 167 168 169 170
+ beta 161 162 163 164 165 168 166 167 169 170
+ overlap 0.866 0.994 0.994 0.981 0.981 0.998 0.999 0.999 0.991 0.991
+
+
+ alpha 171 172 173 174 175 176 177 178 179 180
+ beta 172 171 175 176 177 173 174 178 181 182
+ overlap 0.974 0.974 0.991 0.991 0.993 0.964 0.964 1.000 0.737 0.737
+
+
+ alpha 181 182 183 184 185 186 187 188 189 190
+ beta 179 180 183 184 185 186 187 188 191 189
+ overlap 1.000 1.000 0.933 0.933 0.992 0.992 0.914 0.914 0.997 0.767
+
+
+ alpha 191 192 193 194 195 196 197 198 199 200
+ beta 190 198 194 195 197 196 192 193 199 206
+ overlap 0.767 0.993 0.967 0.971 0.896 0.896 0.967 0.967 0.999 0.923
+
+
+ alpha 201 202 203 204 205 206 207 208 209 210
+ beta 207 208 204 205 200 201 203 202 211 212
+ overlap 0.923 0.998 0.998 0.998 0.992 0.992 0.988 0.988 0.997 0.997
+
+
+ alpha 211 212 213 214 215 216 217 218 219 220
+ beta 213 209 210 220 221 222 216 217 214 215
+ overlap 0.998 0.951 0.951 0.992 0.992 0.999 0.987 0.987 0.999 0.999
+
+
+ alpha 221 222 223 224 225 226 227 228 229 230
+ beta 219 218 233 231 232 229 230 227 228 223
+ overlap 0.974 0.974 1.000 0.762 0.762 1.000 1.000 0.934 0.934 0.992
+
+
+ alpha 231 232 233 234 235 236 237 238 239 240
+ beta 224 225 226 234 235 236 237 240 239 238
+ overlap 0.992 0.983 0.983 0.977 0.977 0.926 0.926 0.999 0.864 0.864
+
+
+ alpha 241 242 243 244 245 246 247 248 249 250
+ beta 243 244 247 246 245 241 242 257 256 255
+ overlap 0.967 0.967 0.999 0.905 0.905 0.963 0.963 0.817 0.840 0.840
+
+
+ alpha 251 252 253 254 255 256 257 258 259 260
+ beta 253 254 251 252 250 249 248 264 265 272
+ overlap 0.999 0.999 0.993 0.993 0.815 0.994 0.994 0.998 0.998 0.997
+
+
+ alpha 261 262 263 264 265 266 267 268 269 270
+ beta 258 259 269 268 273 270 271 266 267 262
+ overlap 0.937 0.937 0.907 0.907 1.000 0.759 0.759 0.929 0.929 0.971
+
+
+ alpha 271 272 273 274 275 276 277 278 279 280
+ beta 263 260 261 276 275 274 279 280 282 281
+ overlap 0.971 0.929 0.929 1.000 0.894 0.894 0.963 0.963 0.980 0.980
+
+
+ alpha 281 282 283 284 285 286 287 288 289 290
+ beta 283 277 278 287 286 288 289 291 290 292
+ overlap 1.000 0.967 0.967 0.990 0.990 0.999 0.999 0.994 0.994 0.999
+
+
+ alpha 291 292 293 294 295 296 297 298 299 300
+ beta 285 284 293 300 301 298 299 302 303 304
+ overlap 0.989 0.989 0.993 1.000 1.000 0.983 0.983 0.849 0.849 0.785
+
+
+ alpha 301 302 303 304 305 306 307 308 309 310
+ beta 305 306 296 297 294 295 311 312 313 314
+ overlap 0.785 0.999 0.987 0.987 0.756 0.756 0.858 0.858 0.992 0.992
+
+
+ alpha 311 312 313 314 315 316 317 318 319 320
+ beta 310 309 316 315 317 307 308 320 321 318
+ overlap 1.000 1.000 0.760 0.760 1.000 0.916 0.916 0.871 0.871 0.958
+
+
+ alpha 321 322 323 324 325 326 327 328 329 330
+ beta 319 322 325 324 323 328 329 330 331 327
+ overlap 0.958 0.993 1.000 0.907 0.907 0.948 0.948 0.980 0.980 0.972
+
+
+ alpha 331 332 333 334 335 336 337 338 339 340
+ beta 326 332 336 335 337 338 340 339 341 334
+ overlap 0.972 1.000 0.996 0.996 0.999 0.999 0.976 0.976 1.000 0.994
+
+
+ alpha 341 342 343 344 345 346 347 348 349 350
+ beta 333 346 347 345 344 348 349 351 350 352
+ overlap 0.994 0.857 0.857 0.927 0.927 0.993 0.993 0.780 0.780 1.000
+
+
+ alpha 351 352 353 354 355 356 357 358 359 360
+ beta 342 343 354 353 355 357 356 358 359 360
+ overlap 0.997 0.997 0.731 0.731 1.000 0.983 0.983 1.000 1.000 0.998
+
+
+ alpha 361 362 363 364 365 366 367 368 369 370
+ beta 361 363 362 365 364 366 367 368 369 370
+ overlap 0.998 0.973 0.973 1.000 1.000 0.975 0.975 1.000 0.899 0.899
+
+
+ alpha 371 372 373 374 375 376 377 378 379 380
+ beta 372 371 374 373 375 376 377 379 378 380
+ overlap 0.970 0.970 0.997 0.997 0.787 0.787 1.000 0.948 0.948 1.000
+
+
+ alpha 381 382 383 384 385 386 387 388 389 390
+ beta 382 381 384 383 386 385 388 387 389 390
+ overlap 0.965 0.965 0.891 0.891 0.938 0.938 0.960 0.960 0.793 0.793
+
+
+ alpha 391 392 393 394 395 396 397 398 399 400
+ beta 391 392 393 395 394 396 397 398 399 400
+ overlap 1.000 0.895 0.895 0.977 0.977 1.000 1.000 0.951 0.951 0.766
+
+
+ alpha 401 402 403 404 405 406 407 408 409 410
+ beta 401 402 403 404 405 406 407 408 410 409
+ overlap 0.766 0.926 0.926 1.000 0.999 0.999 0.867 0.867 0.982 0.982
+
+
+ alpha 411 412 413 414 415 416 417 418 419 420
+ beta 412 411 413 415 414 416 417 418 419 420
+ overlap 0.805 0.805 1.000 0.813 0.813 1.000 0.882 0.882 0.927 0.927
+
+
+ alpha 421 422 423 424 425 426 427 428 429 430
+ beta 421 422 424 423 426 425 428 427 429 430
+ overlap 1.000 1.000 0.935 0.935 0.812 0.812 0.966 0.966 1.000 0.882
+
+
+ alpha 431 432 433 434 435 436 437 438 439 440
+ beta 431 432 433 434 436 435 438 437 440 439
+ overlap 0.882 1.000 0.857 0.857 0.716 0.716 0.929 0.929 0.750 0.750
+
+
+ alpha 441 442 443 444 445 446 447 448 449 450
+ beta 441 443 442 445 444 446 447 449 448 451
+ overlap 1.000 0.837 0.837 0.936 0.936 1.000 1.000 0.786 0.786 0.831
+
+
+ alpha 451 452 453 454 455 456 457 458 459 460
+ beta 450 452 453 454 455 456 457 459 458 460
+ overlap 0.831 0.948 0.948 1.000 0.999 0.999 1.000 0.990 0.990 0.982
+
+
+ alpha 461 462 463 464 465 466 467 468 469 470
+ beta 461 463 462 464 465 466 468 467 470 469
+ overlap 0.982 0.994 0.994 0.895 0.895 1.000 0.999 0.999 0.845 0.845
+
+
+ alpha 471 472 473 474 475 476 477 478 479 480
+ beta 471 472 473 474 475 476 477 479 478 481
+ overlap 1.000 1.000 0.944 0.944 1.000 0.999 0.999 0.930 0.930 0.978
+
+
+ alpha 481 482 483 484 485 486 487 488 489 490
+ beta 480 482 484 483 486 485 487 488 489 490
+ overlap 0.978 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
+
+
+ alpha 491 492 493 494 495 496 497 498 499 500
+ beta 491 493 492 494 495 496 498 497 499 500
+ overlap 1.000 0.837 0.837 0.982 0.982 1.000 0.991 0.991 1.000 1.000
+
+
+ alpha 501 502 503 504 505 506 507 508 509 510
+ beta 502 501 503 504 505 507 506 508 509 510
+ overlap 0.996 0.996 1.000 0.962 0.962 0.958 0.958 1.000 1.000 0.957
+
+
+ alpha 511 512 513 514 515 516 517 518 519 520
+ beta 511 512 513 514 515 516 517 518 519 520
+ overlap 0.957 1.000 1.000 0.971 0.971 1.000 1.000 0.995 0.995 1.000
+
+
+ alpha 521 522 523 524 525 526 527 528 529 530
+ beta 521 522 523 524 525 526 527 528 529 530
+ overlap 1.000 0.991 0.991 1.000 1.000 0.999 0.999 1.000 1.000 0.987
+
+
+ alpha 531 532 533 534 535 536 537 538 539 540
+ beta 531 532 533 535 534 536 537 538 539 540
+ overlap 0.987 1.000 1.000 0.999 0.999 1.000 1.000 0.788 0.788 1.000
+
+
+ alpha 541 542 543 544 545 546 547 548 549 550
+ beta 541 542 543 544 545 547 546 548 549 550
+ overlap 1.000 0.965 0.965 1.000 1.000 0.985 0.985 1.000 1.000 1.000
+
+
+ alpha 551 552 553 554 555 556 557 558 559 560
+ beta 551 552 553 554 555 556 557 558 559 560
+ overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
+
+
+ alpha 561 562
+ beta 561 562
+ overlap 1.000 1.000
+
+ --------------------------
+ Expectation value of S2:
+ --------------------------
+ <S2> = 0.7518 (Exact = 0.7500)
+
+
+------------------------------------------------------------
+EAF file 0: "./decomp.aoints.00" size=490209280 bytes
+------------------------------------------------------------
+ write read awrite aread wait
+ ----- ---- ------ ----- ----
+ calls: 1072 21 0 16946 16946
+ data(b): 5.62e+08 1.10e+07 0.00e+00 8.88e+09
+ time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+rate(mb/s): 0.00e+00 0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used 14956 records with 0 large values
+
+
+ Task times cpu: 1824.7s wall: 1885.9s
+
+
+ NWChem Input Module
+ -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 417 417 3.08e+04 1.62e+04 798 0 0 0
+number of processes/call 1.20e+00 1.13e+00 2.61e+00 0.00e+00 0.00e+00
+bytes total: 3.71e+09 1.12e+09 6.61e+08 0.00e+00 0.00e+00 0.00e+00
+bytes remote: 4.57e+07 1.30e+07 9.13e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 160889400 bytes
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 22 47
+ current total bytes 0 0
+ maximum total bytes 674304 202420416
+ maximum total K-bytes 675 202421
+ maximum total M-bytes 1 203
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS & CONTRIBUTORS
+ ----------------------
+ E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
+ M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
+ J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
+ Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
+ J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
+ M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
+ E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
+ R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
+ D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
+ K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
+ B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
+ X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
+ M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
+
+ Total times cpu: 1824.8s wall: 1890.5s
diff --git a/regtests/regtests.py b/regtests/regtests.py
index aa25229..24e8d3e 100644
--- a/regtests/regtests.py
+++ b/regtests/regtests.py
@@ -611,6 +611,10 @@ class TestDFTGaussianXCFunctional(unittest.TestCase):
xc = get_result("dft_gaussian/functionals/tpss", "XC_functional")
self.assertEqual(xc, "1.0*MGGA_C_TPSS+1.0*MGGA_X_TPSS")
+ def test_slater_vwn5(self):
+ xc = get_result("dft_gaussian/functionals/slater_vwn5", "XC_functional")
+ self.assertEqual(xc, "1.0*LDA_C_VWN+1.0*LDA_X")
+
class TestDFTPWEnergy(unittest.TestCase):
"""Tests that the parser can handle plane-wave DFT energy calculations.
--
GitLab