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Primary working directories : /lustre/scratch/tmp/pbs.6225434.nova
Secondary working directories : /lustre/scratch/tmp/pbs.6225434.nova
Wavefunction directory : /home/langner/wfu/
Main file repository : /lustre/scratch/tmp/pbs.6225434.nova/
SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a
ARCHNAME : Linux/x86_64
FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort
FCVERSION : 13.1.3
BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : dmwwroc
Nodes nprocs
wn447 1
Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,divinylbenzene sp scf
gprint,basis,orbital
basis=sto-3g
set,charge=1
set,spin=1
symmetry,nosym
geometry={angstrom;
q1
c 1 cxx2
c 1 cxx3 2 60.000
c 1 cxx4 3 60.000 2 180.000
c 1 cxx2 4 60.000 3 180.000
c 1 cxx3 5 60.000 4 180.000
c 1 cxx4 6 60.000 5 180.000
c 2 cc8 3 ccc8 4 180.000
c 5 cc8 6 ccc8 7 180.000
h 7 hc10 2 hcc10 1 180.000
h 4 hc10 5 hcc10 1 180.000
h 3 hc12 2 hcc12 1 180.000
h 6 hc12 5 hcc12 1 180.000
c 8 cc14 2 ccc14 3 180.000
c 9 cc14 5 ccc14 6 180.000
h 8 hc16 2 hcc16 3 0.000
h 9 hc16 5 hcc16 6 0.000
h 15 hc18 9 hcc18 5 180.000
h 14 hc18 8 hcc18 2 180.000
h 15 hc20 9 hcc20 5 0.000
h 14 hc20 8 hcc20 2 0.000
}
cxx2= 1.430000
cxx3= 1.403000
cxx4= 1.409000
cc8= 1.450000
ccc8= 120.000
hc10= 1.097000
hcc10= 120.000
hc12= 1.098720
hcc12= 120.000
cc14= 1.342300
ccc14= 120.000
hc16= 1.100000
hcc16= 120.000
hc18= 1.096600
hcc18= 109.471
hc20= 1.095900
hcc20= 126.000
uhf
orbprint,9999
{matrop
load,s
print,s}
Variables initialized (774), CPU time= 0.01 sec
Commands initialized (547), CPU time= 0.00 sec, 516 directives.
Default parameters read. Elapsed time= 0.13 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 19 Sep 2013 14:11:18
**********************************************************************************************************************************
LABEL * divinylbenzene sp scf
Linux-2.6.18-348.3.1.el5/wn447(x86_64) 64 bit serial version DATE: 20-Feb-14 TIME: 22:14:28
**********************************************************************************************************************************
SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = STO-3G
SETTING CHARGE = 1.00000000
SETTING SPIN = 1.00000000
ZSYMEL=NOSYM
SETTING CXX2 = 1.43000000
SETTING CXX3 = 1.40300000
SETTING CXX4 = 1.40900000
SETTING CC8 = 1.45000000
SETTING CCC8 = 120.00000000
SETTING HC10 = 1.09700000
SETTING HCC10 = 120.00000000
SETTING HC12 = 1.09872000
SETTING HCC12 = 120.00000000
SETTING CC14 = 1.34230000
SETTING CCC14 = 120.00000000
SETTING HC16 = 1.10000000
SETTING HCC16 = 120.00000000
SETTING HC18 = 1.09660000
SETTING HCC18 = 109.47100000
SETTING HC20 = 1.09590000
SETTING HCC20 = 126.00000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S STO-3G selected for orbital group 1
Library entry C P STO-3G selected for orbital group 1
Library entry H S STO-3G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Rotational constants: 4.5175466 0.7291342 0.6278060 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -2.651107280 0.523546276 0.000000000
2 C 6.00 -0.855682112 2.509407165 0.000000000
3 C 6.00 1.752833457 2.004280937 0.000000000
4 C 6.00 2.651107280 -0.523546276 0.000000000
5 C 6.00 0.855682112 -2.509407165 0.000000000
6 C 6.00 -1.752833457 -2.004280937 0.000000000
7 C 6.00 -5.330164754 1.098711387 0.000000000
8 C 6.00 5.330164754 -1.098711387 0.000000000
9 H 1.00 -3.097427693 -3.582101561 0.000000000
10 H 1.00 3.097427693 3.582101561 0.000000000
11 H 1.00 -1.493258825 4.485371268 0.000000000
12 H 1.00 1.493258825 -4.485371268 0.000000000
13 C 6.00 -7.031309065 -0.782868538 0.000000000
14 C 6.00 7.031309065 0.782868538 0.000000000
15 H 1.00 -5.968484239 3.076977473 0.000000000
16 H 1.00 5.968484239 -3.076977473 0.000000000
17 H 1.00 8.943815173 -0.015027805 0.000000000
18 H 1.00 -8.943815173 0.015027805 0.000000000
19 H 1.00 6.604866888 2.809438193 0.000000000
20 H 1.00 -6.604866888 -2.809438193 0.000000000
Bond lengths in Bohr (Angstrom)
1- 2 2.677161745 1- 6 2.682686392 1- 7 2.740102891 2- 3 2.656973085 2-11 2.076279895
( 1.416692980) ( 1.419616498) ( 1.450000000) ( 1.406009602) ( 1.098720000)
3- 4 2.682686392 3-10 2.073029566 4- 5 2.677161745 4- 8 2.740102891 5- 6 2.656973085
( 1.419616498) ( 1.097000000) ( 1.416692980) ( 1.450000000) ( 1.406009602)
5-12 2.076279895 6- 9 2.073029566 7-13 2.536579386 7-15 2.078698745 8-14 2.536579386
( 1.098720000) ( 1.097000000) ( 1.342300000) ( 1.100000000) ( 1.342300000)
8-16 2.078698745 13-18 2.072273676 13-20 2.070950867 14-17 2.072273676 14-19 2.070950867
( 1.100000000) ( 1.096600000) ( 1.095900000) ( 1.096600000) ( 1.095900000)
Bond angles
1- 2- 3 121.15746356 1- 2-11 120.00000000 1- 6- 5 120.52228233 1- 6- 9 120.00000000
1- 7-13 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000
2- 3- 4 120.52228233 2- 3-10 119.47771767 3- 2-11 118.84253644 3- 4- 5 118.32025410
3- 4- 8 121.67974590 4- 3-10 120.00000000 4- 5- 6 121.15746356 4- 5-12 120.00000000
4- 8-14 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6- 9 119.47771767
6- 1- 7 121.67974590 6- 5-12 118.84253644 7-13-18 109.47100000 7-13-20 126.00000000
8-14-17 109.47100000 8-14-19 126.00000000 13- 7-15 120.00000000 14- 8-16 120.00000000
17-14-19 124.52900000 18-13-20 124.52900000
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A 1 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
2.1 A 1 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
3.1 A 1 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
4.1 A 1 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
5.1 A 1 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
6.1 A 2 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
7.1 A 2 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
8.1 A 2 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
9.1 A 2 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
10.1 A 2 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
11.1 A 3 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
12.1 A 3 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
13.1 A 3 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
14.1 A 3 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
15.1 A 3 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
16.1 A 4 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
17.1 A 4 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
18.1 A 4 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
19.1 A 4 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
20.1 A 4 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
21.1 A 5 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
22.1 A 5 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
23.1 A 5 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
24.1 A 5 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
25.1 A 5 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
26.1 A 6 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
27.1 A 6 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
28.1 A 6 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
29.1 A 6 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
30.1 A 6 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
31.1 A 7 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
32.1 A 7 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
33.1 A 7 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
34.1 A 7 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
35.1 A 7 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
36.1 A 8 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
37.1 A 8 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
38.1 A 8 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
39.1 A 8 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
40.1 A 8 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
41.1 A 9 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
42.1 A 10 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
43.1 A 11 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
44.1 A 12 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
45.1 A 13 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
46.1 A 13 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
47.1 A 13 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
48.1 A 13 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
49.1 A 13 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
50.1 A 14 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
51.1 A 14 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
52.1 A 14 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
53.1 A 14 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
54.1 A 14 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
55.1 A 15 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
56.1 A 16 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
57.1 A 17 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
58.1 A 18 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
59.1 A 19 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
60.1 A 20 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
NUCLEAR CHARGE: 70
NUMBER OF PRIMITIVE AOS: 180
NUMBER OF SYMMETRY AOS: 180
NUMBER OF CONTRACTIONS: 60 ( 60A )
NUMBER OF CORE ORBITALS: 10 ( 10A )
NUMBER OF VALENCE ORBITALS: 50 ( 50A )
NUCLEAR REPULSION ENERGY 452.43141868
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2
1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1
Eigenvalues of metric
1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.767 MB (compressed) written to integral file ( 42.5%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288
Memory used in sort: 2.23 MW
SORT1 READ 1719389. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC
SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.10 SEC
FILE SIZES: FILE 1: 13.7 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 26.3 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.62 1.53
REAL TIME * 2.26 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 35+ 34- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.38E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.20 (ALPHA) 0.20 (BETA)
Atom=C basis=cc-pVTZ lmin=0 lmax=1
Atom=H basis=cc-pVTZ lmin=0 lmax=1
Atom=C basis=cc-pVTZ lmin=0 lmax=1
Atom=H basis=cc-pVTZ lmin=0 lmax=1
Orbital guess generated from atomic densities. Full valence occupancy: 35
Molecular orbital dump at record 2200.2
Initial alpha occupation 35
Initial beta occupation 34
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -379.52215596 1136.491450 0.00000 0.00000 -0.00000 0
2 0.500D-02 0.301D-02 -379.54789382 1134.935934 0.00000 0.00000 -0.00000 1
3 0.192D-02 0.121D-02 -379.55610222 1134.459387 0.00000 -0.00000 -0.00000 2
4 0.155D-02 0.892D-03 -379.56310307 1134.188826 -0.00000 -0.00000 -0.00000 3
5 0.190D-02 0.730D-03 -379.57151293 1133.931391 0.00000 0.00000 -0.00000 4
6 0.252D-02 0.550D-03 -379.57968304 1133.561732 -0.00000 0.00000 -0.00000 5
7 0.218D-02 0.394D-03 -379.58353959 1133.312010 0.00000 -0.00000 -0.00000 6
8 0.172D-02 0.215D-03 -379.58445345 1133.186636 -0.00000 0.00000 -0.00000 7
9 0.604D-03 0.968D-04 -379.58448471 1133.241720 0.00000 0.00000 -0.00000 8
10 0.668D-03 0.665D-04 -379.58457179 1133.196582 0.00000 -0.00000 -0.00000 9
11 0.286D-03 0.250D-04 -379.58457022 1133.221250 -0.00000 -0.00000 0.00000 9
12 0.162D-03 0.216D-04 -379.58457907 1133.210830 0.00000 0.00000 0.00000 9
13 0.207D-04 0.629D-05 -379.58457935 1133.212857 0.00000 0.00000 -0.00000 9
14 0.257D-04 0.569D-05 -379.58457971 1133.211016 -0.00000 0.00000 0.00000 8
15 0.568D-05 0.507D-05 -379.58457980 1133.211311 -0.00000 0.00000 -0.00000 8
16 0.207D-04 0.504D-05 -379.58457924 1133.211584 -0.00000 0.00000 0.00000 7
17 0.620D-04 0.502D-05 -379.58457762 1133.212101 0.00000 0.00000 0.00000 7
18 0.152D-03 0.473D-05 -379.58457420 1133.213679 -0.00000 -0.00000 -0.00000 8
19 0.349D-03 0.386D-05 -379.58456979 1133.216351 0.00000 0.00000 -0.00000 9
20 0.961D-04 0.156D-05 -379.58456946 1133.216978 -0.00000 0.00000 -0.00000 9
21 0.239D-04 0.668D-06 -379.58456943 1133.217168 0.00000 0.00000 -0.00000 9
22 0.101D-04 0.320D-06 -379.58456943 1133.217209 0.00000 0.00000 0.00000 9
23 0.465D-06 0.123D-06 -379.58456943 1133.217180 0.00000 -0.00000 0.00000 9
24 0.833D-06 0.468D-07 -379.58456943 1133.217171 -0.00000 0.00000 -0.00000 9
Final alpha occupancy: 35
Final beta occupancy: 34
!UHF STATE 1.1 Energy -379.584569432022
Nuclear energy 452.43141868
One-electron energy -1398.62457372
Two-electron energy 566.60858562
Virial quotient -1.01011877
!UHF STATE 1.1 Dipole moment -0.00000000 0.00000000 -0.00000000
Dipole moment /Debye -0.00000000 0.00000000 -0.00000000
ELECTRON ORBITALS FOR POSITIVE SPIN
===================================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz
3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz
5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz
7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz
9 1s 10 1s 11 1s 12 1s 13 1s 13 1s 13 2px 13 2py 13 2pz 14 1s
14 1s 14 2px 14 2py 14 2pz 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s
1.1 + -11.3001 -43.7565 0.701451 0.026097 0.000599 -0.000057 -0.000000 0.001927 -0.005097 0.002104 0.002419 0.000000
-0.001772 0.005062 0.001009 -0.003032 0.000000 -0.701451 -0.026097 0.000599 -0.000057 0.000000
-0.001927 0.005097 0.002104 0.002419 0.000000 0.001772 -0.005062 0.001009 -0.003032 -0.000000
-0.000108 -0.004596 -0.002980 0.000674 0.000000 0.000108 0.004596 -0.002980 0.000674 -0.000000
0.000102 -0.000102 0.000100 -0.000100 -0.000284 0.000142 -0.000030 0.000043 -0.000000 0.000284
-0.000142 -0.000030 0.000043 0.000000 0.000053 -0.000053 0.000076 -0.000076 0.000070 -0.000070
2.1 + -11.3001 -43.7565 0.701488 0.025982 0.000366 -0.000006 -0.000000 0.001204 -0.004814 0.002166 0.002433 -0.000000
0.001103 -0.004770 -0.001069 0.003049 -0.000000 0.701488 0.025982 -0.000366 0.000006 -0.000000
0.001204 -0.004814 -0.002166 -0.002433 0.000000 0.001103 -0.004770 0.001069 -0.003049 -0.000000
-0.000140 -0.004658 -0.003023 0.000684 -0.000000 -0.000140 -0.004658 0.003023 -0.000684 0.000000
0.000004 0.000004 -0.000003 -0.000003 -0.000277 0.000142 -0.000027 0.000045 0.000000 -0.000277
0.000142 0.000027 -0.000045 -0.000000 0.000056 0.000056 -0.000076 -0.000076 -0.000062 -0.000062
3.1 + -11.2576 -42.7584 -0.001052 -0.003862 -0.001841 -0.002829 0.000000 0.684315 0.023535 -0.000366 -0.000845 -0.000000
0.155411 0.000651 0.002811 -0.000661 0.000000 0.001052 0.003862 -0.001841 -0.002829 -0.000000
-0.684315 -0.023535 -0.000366 -0.000845 0.000000 -0.155411 -0.000651 0.002811 -0.000661 0.000000
-0.000259 0.000146 0.000019 -0.000079 -0.000000 0.000259 -0.000146 0.000019 -0.000079 0.000000
0.000902 -0.000902 -0.004449 0.004449 0.000069 -0.000038 -0.000002 -0.000034 0.000000 -0.000069
0.000038 -0.000002 -0.000034 0.000000 -0.000033 0.000033 -0.000011 0.000011 0.000023 -0.000023
4.1 + -11.2575 -42.7528 -0.000618 -0.005287 -0.002300 -0.001935 0.000000 0.696266 0.024338 -0.000170 -0.000624 0.000000
0.087550 -0.001580 0.003072 -0.000571 0.000000 -0.000618 -0.005287 0.002300 0.001935 0.000000
0.696266 0.024338 0.000170 0.000624 0.000000 0.087550 -0.001580 -0.003072 0.000571 -0.000000
-0.000534 0.000106 -0.000034 -0.000039 -0.000000 -0.000534 0.000106 0.000034 0.000039 0.000000
-0.000588 -0.000588 -0.004642 -0.004642 -0.000253 -0.000096 -0.000085 -0.000000 -0.000000 -0.000253
-0.000096 0.000085 0.000000 -0.000000 -0.000055 -0.000055 -0.000012 -0.000012 0.000011 0.000011
5.1 + -11.2569 -42.9046 0.001453 0.006115 0.001560 -0.002334 0.000000 -0.154890 -0.010516 -0.002981 0.000883 0.000000
0.684199 0.025759 -0.001298 -0.000708 0.000000 -0.001453 -0.006115 0.001560 -0.002334 -0.000000
0.154890 0.010516 -0.002981 0.000883 0.000000 -0.684199 -0.025759 -0.001298 -0.000708 -0.000000
0.000297 -0.000262 -0.000079 0.000038 -0.000000 -0.000297 0.000262 -0.000079 0.000038 -0.000000
0.004528 -0.004528 0.001128 -0.001128 0.000641 0.000149 0.000151 -0.000062 0.000000 -0.000641
-0.000149 0.000151 -0.000062 0.000000 0.000043 -0.000043 -0.000037 0.000037 0.000161 -0.000161
6.1 + -11.2568 -42.9102 -0.000388 -0.004099 -0.000827 0.003253 0.000000 -0.086942 -0.007824 -0.003109 0.000792 0.000000
0.696190 0.025513 -0.000855 -0.000536 0.000000 -0.000388 -0.004099 0.000827 -0.003253 0.000000
-0.086942 -0.007824 0.003109 -0.000792 -0.000000 0.696190 0.025513 0.000855 0.000536 0.000000
-0.000337 0.000103 -0.000014 -0.000044 -0.000000 -0.000337 0.000103 0.000014 0.000044 -0.000000
-0.004663 -0.004663 0.000573 0.000573 -0.000635 -0.000139 -0.000142 0.000061 0.000000 -0.000635
-0.000139 0.000142 -0.000061 -0.000000 -0.000040 -0.000040 -0.000035 -0.000035 0.000165 0.000165
7.1 + -11.2235 -41.3534 0.000777 -0.004504 0.002970 -0.000526 0.000000 0.000341 0.000189 0.000046 -0.000049 0.000000
-0.000287 -0.000223 0.000048 0.000048 -0.000000 -0.000777 0.004504 0.002970 -0.000526 -0.000000
-0.000341 -0.000189 0.000046 -0.000049 0.000000 0.000287 0.000223 0.000048 0.000048 0.000000
0.700201 0.024379 -0.000029 -0.000989 -0.000000 -0.700202 -0.024379 -0.000029 -0.000989 -0.000000
-0.000073 0.000073 -0.000057 0.000057 0.047394 -0.003510 -0.002121 -0.002171 0.000000 -0.047394
0.003510 -0.002121 -0.002171 0.000000 -0.004472 0.004472 0.000365 -0.000365 0.000213 -0.000213
8.1 + -11.2235 -41.3534 0.000817 -0.004493 0.002952 -0.000521 0.000000 0.000536 0.000090 -0.000015 0.000018 0.000000
0.000476 0.000124 0.000034 -0.000014 -0.000000 0.000817 -0.004493 -0.002952 0.000521 0.000000
0.000536 0.000090 0.000015 -0.000018 -0.000000 0.000476 0.000124 -0.000034 0.000014 -0.000000
0.700202 0.024372 -0.000035 -0.000988 -0.000000 0.700201 0.024372 0.000035 0.000988 -0.000000
-0.000083 -0.000083 -0.000068 -0.000068 0.047393 -0.003510 -0.002122 -0.002171 -0.000000 0.047393
-0.003510 0.002122 0.002171 -0.000000 -0.004472 -0.004472 -0.000366 -0.000366 -0.000214 -0.000214
9.1 + -11.2184 -39.4971 0.000273 0.000496 -0.000197 0.000156 0.000000 0.000059 -0.000031 0.000099 0.000022 0.000000
-0.000673 0.000056 0.000199 -0.000019 -0.000000 -0.000273 -0.000496 -0.000197 0.000156 0.000000
-0.000059 0.000031 0.000099 0.000022 0.000000 0.000673 -0.000056 0.000199 -0.000019 -0.000000
-0.046972 -0.007530 0.002301 0.002719 -0.000000 0.046972 0.007530 0.002301 0.002719 -0.000000
0.000080 -0.000080 -0.000004 0.000004 0.699828 0.026615 0.001059 0.001690 -0.000000 -0.699828
-0.026615 0.001059 0.001690 0.000000 0.000430 -0.000430 0.004953 -0.004953 0.004761 -0.004761
10.1 + -11.2184 -39.4971 0.000264 0.000497 -0.000192 0.000155 -0.000000 0.000156 -0.000143 0.000016 0.000043 -0.000000
0.000683 -0.000061 -0.000196 0.000012 -0.000000 0.000264 0.000497 0.000192 -0.000155 0.000000
0.000156 -0.000143 -0.000016 -0.000043 -0.000000 0.000683 -0.000061 0.000196 -0.000012 -0.000000
-0.046971 -0.007529 0.002301 0.002718 -0.000000 -0.046971 -0.007529 -0.002301 -0.002718 0.000000
0.000082 0.000082 -0.000004 -0.000004 0.699829 0.026615 0.001059 0.001690 0.000000 0.699828
0.026614 -0.001059 -0.001690 0.000000 0.000430 0.000430 -0.004953 -0.004953 -0.004761 -0.004761
11.1 + -1.3266 -19.6922 -0.116278 0.308547 0.043523 -0.009699 0.000000 -0.092464 0.231955 0.007484 -0.060411 0.000000
-0.093004 0.233319 -0.028522 -0.053265 -0.000000 -0.116278 0.308547 -0.043523 0.009699 -0.000000
-0.092464 0.231955 -0.007484 0.060411 0.000000 -0.093004 0.233319 0.028522 0.053265 -0.000000
-0.044034 0.103854 0.031975 -0.018549 0.000000 -0.044034 0.103854 -0.031975 0.018549 0.000000
0.037070 0.037070 0.035343 0.035343 -0.023482 0.062480 0.018687 0.013694 0.000000 -0.023482
0.062480 -0.018687 -0.013694 0.000000 0.018480 0.018480 0.007432 0.007432 0.011025 0.011025
12.1 + -1.2501 -18.6183 -0.123707 0.340415 -0.022455 -0.003547 0.000000 -0.042600 0.109956 -0.067165 -0.036733 0.000000
0.052135 -0.135231 -0.048053 0.059577 0.000000 0.123707 -0.340415 -0.022455 -0.003547 0.000000
0.042600 -0.109956 -0.067165 -0.036733 0.000000 -0.052135 0.135231 -0.048053 0.059577 -0.000000
-0.093779 0.226910 0.028563 -0.044925 0.000000 0.093779 -0.226910 0.028563 -0.044925 -0.000000
0.031526 -0.031526 0.023643 -0.023643 -0.069397 0.189092 0.044505 0.038092 -0.000000 0.069397
-0.189092 0.044505 0.038092 0.000000 0.045840 -0.045840 -0.028651 0.028651 -0.035347 0.035347
13.1 + -1.1820 -17.0193 -0.007016 0.021877 -0.108833 0.005996 -0.000000 0.046626 -0.123765 -0.032090 0.020995 -0.000000
0.036468 -0.096182 0.051364 0.002835 -0.000000 -0.007016 0.021877 0.108833 -0.005996 0.000000
0.046626 -0.123765 0.032090 -0.020995 -0.000000 0.036468 -0.096182 -0.051364 -0.002835 -0.000000
-0.109308 0.271076 -0.046578 -0.068011 0.000000 -0.109308 0.271076 0.046578 0.068011 -0.000000
-0.010716 -0.010716 -0.022132 -0.022132 -0.124837 0.348607 0.056297 0.062076 0.000000 -0.124837
0.348607 -0.056297 -0.062076 -0.000000 0.062047 0.062047 0.065938 0.065938 0.069002 0.069002
14.1 + -1.1636 -18.6527 -0.024235 0.068938 0.039535 0.137431 0.000000 -0.134380 0.366346 0.044635 -0.020443 -0.000000
-0.110992 0.303201 -0.071091 0.028049 0.000000 0.024235 -0.068938 0.039535 0.137431 -0.000000
0.134380 -0.366346 0.044635 -0.020443 -0.000000 0.110992 -0.303201 -0.071091 0.028049 -0.000000
0.005914 -0.013682 0.027357 0.025940 0.000000 -0.005914 0.013682 0.027357 0.025940 -0.000000
-0.076869 0.076869 0.088470 -0.088470 0.026396 -0.073645 -0.011644 -0.005047 0.000000 -0.026396
0.073645 -0.011644 -0.005047 0.000000 0.003550 -0.003550 0.013770 -0.013770 0.019428 -0.019428
15.1 + -1.1298 -17.3163 0.082871 -0.238746 -0.070881 0.039190 0.000000 0.016902 -0.044928 0.086750 0.035388 -0.000000
-0.076460 0.210043 0.022182 -0.052783 -0.000000 -0.082871 0.238746 -0.070881 0.039190 0.000000
-0.016902 0.044928 0.086750 0.035388 0.000000 0.076460 -0.210043 0.022182 -0.052783 0.000000
-0.064821 0.163456 -0.108946 -0.055450 0.000000 0.064821 -0.163456 -0.108946 -0.055450 0.000000
-0.048230 0.048230 -0.010116 0.010116 -0.121961 0.347990 0.031196 0.054514 0.000000 0.121961
-0.347990 0.031196 0.054514 0.000000 0.043833 -0.043833 -0.078677 0.078677 -0.071918 0.071918
16.1 + -1.0142 -17.5382 -0.079636 0.244177 -0.080905 0.140444 -0.000000 0.002574 -0.007954 -0.177762 -0.032207 0.000000
0.090863 -0.264423 0.032306 -0.065065 -0.000000 -0.079636 0.244177 0.080905 -0.140444 0.000000
0.002574 -0.007954 0.177762 0.032207 0.000000 0.090863 -0.264423 -0.032306 0.065065 0.000000
-0.046283 0.131846 0.127750 0.062371 0.000000 -0.046283 0.131846 -0.127750 -0.062371 -0.000000
-0.108864 -0.108864 0.009828 0.009828 0.072644 -0.218717 0.018847 0.018556 0.000000 0.072644
-0.218717 -0.018847 -0.018556 -0.000000 0.058255 0.058255 -0.066705 -0.066705 -0.076861 -0.076861
17.1 + -0.9809 -17.8298 0.052215 -0.162247 0.081645 0.206874 -0.000000 -0.111241 0.331230 -0.033784 0.056034 -0.000000
0.054655 -0.162213 -0.171542 0.095178 0.000000 0.052215 -0.162247 -0.081645 -0.206874 -0.000000
-0.111241 0.331230 0.033784 -0.056034 0.000000 0.054655 -0.162213 0.171542 -0.095178 -0.000000
-0.000297 0.000462 -0.083432 0.034343 -0.000000 -0.000297 0.000462 0.083432 -0.034343 0.000000
-0.076210 -0.076210 0.147511 0.147511 -0.043002 0.133303 -0.039762 0.025020 -0.000000 -0.043002
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0.074555 0.074555 -0.290900 -0.290900 0.078085 -0.503004 -0.163344 0.302437 -0.000000 0.078085
-0.503004 0.163344 -0.302437 -0.000000 -0.215456 -0.215456 -0.025602 -0.025602 0.612979 0.612979
46.1 0 0.4646 -15.4542 -0.039321 0.241475 -0.484606 -0.028382 -0.000000 -0.003472 0.024477 -0.446228 0.100735 0.000000
-0.031831 0.204968 -0.288588 0.010636 -0.000000 0.039321 -0.241475 -0.484606 -0.028382 0.000000
0.003472 -0.024477 -0.446228 0.100735 -0.000000 0.031831 -0.204968 -0.288588 0.010636 0.000000
0.092625 -0.573395 -0.396660 -0.108680 0.000000 -0.092625 0.573395 -0.396660 -0.108680 -0.000000
-0.139799 0.139799 -0.251293 0.251293 0.040561 -0.273267 0.063181 0.175886 -0.000000 -0.040561
0.273267 0.063181 0.175886 0.000000 0.283486 -0.283486 -0.104386 0.104386 -0.315934 0.315934
47.1 0 0.4810 -13.2269 -0.070501 0.448123 -0.105761 -0.079084 0.000000 0.070001 -0.439448 0.051109 -0.185125 -0.000000
-0.032385 0.196114 -0.108307 -0.227785 0.000000 0.070501 -0.448123 -0.105761 -0.079084 -0.000000
-0.070001 0.439448 0.051109 -0.185125 0.000000 0.032385 -0.196114 -0.108307 -0.227785 0.000000
-0.010400 0.077088 -0.335986 0.200279 -0.000000 0.010400 -0.077088 -0.335986 0.200279 0.000000
-0.122102 0.122102 0.433653 -0.433653 -0.027123 0.167186 -0.413106 0.133436 -0.000000 0.027123
-0.167186 -0.413106 0.133436 -0.000000 -0.315484 0.315484 0.544768 -0.544768 -0.150226 0.150226
48.1 0 0.4864 -15.8551 -0.140731 0.900025 0.207292 -0.073602 0.000000 0.075535 -0.483343 0.300357 0.117612 -0.000000
0.068709 -0.440394 -0.181439 0.398127 -0.000000 -0.140731 0.900025 -0.207292 0.073602 0.000000
0.075535 -0.483343 -0.300357 -0.117612 0.000000 0.068709 -0.440394 0.181439 -0.398127 -0.000000
0.065223 -0.389091 -0.110312 -0.089835 -0.000000 0.065223 -0.389091 0.110312 0.089835 0.000000
0.086406 0.086406 0.211604 0.211604 -0.055755 0.345359 -0.066541 -0.078411 0.000000 -0.055755
0.345359 0.066541 0.078411 -0.000000 0.271837 0.271837 -0.229657 -0.229657 -0.247321 -0.247321
49.1 0 0.5257 -13.5952 -0.073765 0.464051 0.041120 0.181954 -0.000000 0.062357 -0.392949 0.050915 0.233221 0.000000
-0.071030 0.447492 0.042782 0.153839 -0.000000 0.073765 -0.464051 0.041120 0.181954 0.000000
-0.062357 0.392949 0.050915 0.233221 -0.000000 0.071030 -0.447492 0.042782 0.153839 0.000000
0.096762 -0.601142 0.037799 -0.060040 0.000000 -0.096762 0.601142 0.037799 -0.060040 0.000000
0.438704 -0.438704 -0.003274 0.003274 -0.100797 0.650736 0.036373 -0.075542 0.000000 0.100797
-0.650736 0.036373 -0.075542 -0.000000 0.378310 -0.378310 0.270116 -0.270116 0.482920 -0.482920
50.1 0 0.5377 -14.0267 -0.038974 0.255658 0.054369 0.349828 0.000000 0.098455 -0.636646 -0.119592 0.195974 -0.000000
-0.089258 0.579313 -0.199143 0.094825 0.000000 -0.038974 0.255658 -0.054369 -0.349828 0.000000
0.098455 -0.636646 0.119592 -0.195974 -0.000000 -0.089258 0.579313 0.199143 -0.094825 0.000000
0.048428 -0.325357 -0.037831 -0.024912 0.000000 0.048428 -0.325357 0.037831 0.024912 -0.000000
-0.294400 -0.294400 0.104812 0.104812 0.053709 -0.352095 0.434771 0.136333 -0.000000 0.053709
-0.352095 -0.434771 -0.136333 0.000000 0.134253 0.134253 0.506700 0.506700 0.274368 0.274368
51.1 0 0.5991 -15.0725 -0.001619 0.018205 -0.073836 -0.518506 0.000000 -0.100575 0.683096 -0.071049 0.082890 -0.000000
-0.033397 0.238256 0.503519 -0.195228 0.000000 0.001619 -0.018205 -0.073836 -0.518506 -0.000000
0.100575 -0.683096 -0.071049 0.082890 0.000000 0.033397 -0.238256 0.503519 -0.195228 -0.000000
-0.029370 0.209139 -0.066115 -0.269244 -0.000000 0.029370 -0.209139 -0.066115 -0.269244 -0.000000
0.255676 -0.255676 -0.371666 0.371666 0.007533 -0.068042 -0.430664 -0.084697 0.000000 -0.007533
0.068042 -0.430664 -0.084697 -0.000000 0.139183 -0.139183 0.306991 -0.306991 -0.008931 0.008931
52.1 0 0.6128 -14.8204 -0.014108 0.115398 0.598891 -0.153244 -0.000000 -0.017740 0.113829 0.110876 0.433713 0.000000
0.037880 -0.252050 0.099880 0.193306 -0.000000 -0.014108 0.115398 -0.598891 0.153244 0.000000
-0.017740 0.113829 -0.110876 -0.433713 -0.000000 0.037880 -0.252050 -0.099880 -0.193306 0.000000
-0.084914 0.556538 0.188688 0.205587 0.000000 -0.084914 0.556538 -0.188688 -0.205587 0.000000
-0.037693 -0.037693 -0.353241 -0.353241 0.017483 -0.099121 0.245083 -0.269658 -0.000000 0.017483
-0.099121 -0.245083 0.269658 -0.000000 -0.352427 -0.352427 0.348664 0.348664 -0.210110 -0.210110
53.1 0 0.6543 -14.6373 -0.002946 0.012712 -0.075103 0.149592 -0.000000 -0.006546 0.035059 -0.180774 0.495574 -0.000000
0.012109 -0.071440 -0.418494 -0.495682 0.000000 -0.002946 0.012712 0.075103 -0.149592 0.000000
-0.006546 0.035059 0.180774 -0.495574 -0.000000 0.012109 -0.071440 0.418494 0.495682 0.000000
0.060871 -0.413349 0.152307 0.092797 0.000000 0.060871 -0.413349 -0.152307 -0.092797 -0.000000
0.573435 0.573435 -0.453039 -0.453039 -0.055564 0.383924 0.141702 0.143966 -0.000000 -0.055564
0.383924 -0.141702 -0.143966 0.000000 0.159125 0.159125 -0.090230 -0.090230 -0.157276 -0.157276
54.1 0 0.6865 -15.8448 -0.075183 0.536783 -0.057251 0.280532 -0.000000 -0.029631 0.201912 0.709381 0.247417 0.000000
0.083705 -0.586168 0.330609 -0.385772 -0.000000 0.075183 -0.536783 -0.057251 0.280532 0.000000
0.029631 -0.201912 0.709381 0.247417 -0.000000 -0.083705 0.586168 0.330609 -0.385772 0.000000
0.058926 -0.401377 -0.120894 -0.051629 0.000000 -0.058926 0.401377 -0.120894 -0.051629 0.000000
-0.322360 0.322360 -0.101295 0.101295 0.003123 -0.031941 0.078719 0.160945 0.000000 -0.003123
0.031941 0.078719 0.160945 -0.000000 0.190690 -0.190690 -0.015101 0.015101 -0.187739 0.187739
55.1 0 0.7356 -15.4952 -0.020971 0.142541 -0.244024 0.212351 0.000000 -0.027954 0.200994 0.529403 -0.173081 -0.000000
0.037592 -0.261509 0.430021 -0.201109 0.000000 -0.020971 0.142541 0.244024 -0.212351 -0.000000
-0.027954 0.200994 -0.529403 0.173081 0.000000 0.037592 -0.261509 -0.430021 0.201109 -0.000000
0.068107 -0.485781 0.000134 0.575171 -0.000000 0.068107 -0.485781 -0.000134 -0.575171 0.000000
0.008627 0.008627 0.169951 0.169951 -0.054467 0.409233 0.472944 0.169921 0.000000 -0.054467
0.409233 -0.472944 -0.169921 -0.000000 -0.222757 -0.222757 0.138760 0.138760 -0.125521 -0.125521
56.1 0 0.7444 -13.9339 -0.076387 0.550763 0.030960 -0.267160 0.000000 0.003435 -0.013121 -0.055007 0.294533 -0.000000
-0.050246 0.348834 0.036513 -0.372732 0.000000 0.076387 -0.550763 0.030960 -0.267160 -0.000000
-0.003435 0.013121 -0.055007 0.294533 0.000000 0.050246 -0.348834 0.036513 -0.372732 -0.000000
-0.023619 0.177111 -0.366269 0.400523 -0.000000 0.023619 -0.177111 -0.366269 0.400523 0.000000
-0.015204 0.015204 -0.184258 0.184258 0.007209 -0.041776 0.350627 -0.445853 0.000000 -0.007209
0.041776 0.350627 -0.445853 -0.000000 -0.428842 0.428842 -0.384038 0.384038 0.362701 -0.362701
57.1 0 0.8152 -14.0678 0.026532 -0.188284 0.448372 0.141442 0.000000 -0.008474 0.061109 0.268802 0.165447 -0.000000
-0.002604 0.012946 0.349745 0.014424 -0.000000 0.026532 -0.188284 -0.448372 -0.141442 0.000000
-0.008474 0.061109 -0.268802 -0.165447 0.000000 -0.002604 0.012946 -0.349745 -0.014424 -0.000000
0.018221 -0.154544 0.631940 -0.160452 0.000000 0.018221 -0.154544 -0.631940 0.160452 0.000000
-0.222656 -0.222656 -0.087221 -0.087221 -0.023695 0.181832 -0.151257 0.597772 -0.000000 -0.023695
0.181832 0.151257 -0.597772 -0.000000 0.304800 0.304800 -0.304656 -0.304656 0.403436 0.403436
58.1 0 0.8297 -14.9561 0.011884 -0.088220 -0.209798 -0.398320 -0.000000 -0.046680 0.346061 -0.062948 -0.207441 0.000000
-0.010122 0.079504 0.243519 -0.059989 -0.000000 -0.011884 0.088220 -0.209798 -0.398320 -0.000000
0.046680 -0.346061 -0.062948 -0.207441 -0.000000 0.010122 -0.079504 0.243519 -0.059989 0.000000
0.074228 -0.561044 0.403911 0.633226 0.000000 -0.074228 0.561044 0.403911 0.633226 0.000000
0.072776 -0.072776 -0.003328 0.003328 -0.075412 0.583895 0.388526 0.562177 -0.000000 0.075412
-0.583895 0.388526 0.562177 -0.000000 -0.132333 0.132333 0.076442 -0.076442 -0.116634 0.116634
59.1 0 0.8968 -15.7653 -0.003945 0.028334 0.072241 0.668249 0.000000 0.007592 -0.058116 0.490752 0.237133 -0.000000
-0.006033 0.043953 0.343215 -0.450147 0.000000 -0.003945 0.028334 -0.072241 -0.668249 -0.000000
0.007592 -0.058116 -0.490752 -0.237133 0.000000 -0.006033 0.043953 -0.343215 0.450147 -0.000000
-0.035668 0.282112 -0.337845 -0.476822 -0.000000 -0.035668 0.282112 0.337845 0.476822 0.000000
0.085309 0.085309 -0.023989 -0.023989 0.046798 -0.375998 -0.250209 -0.404907 -0.000000 0.046798
-0.375998 0.250209 0.404907 -0.000000 0.142371 0.142371 0.053186 0.053186 -0.125668 -0.125668
60.1 0 0.9118 -15.9707 -0.024574 0.190577 0.656667 -0.168149 0.000000 0.042570 -0.318494 -0.213932 0.526877 -0.000000
-0.043298 0.325378 -0.399498 -0.448128 -0.000000 0.024574 -0.190577 0.656667 -0.168149 -0.000000
-0.042570 0.318494 -0.213932 0.526877 0.000000 0.043298 -0.325378 -0.399498 -0.448128 -0.000000
-0.014702 0.095145 0.455322 -0.065300 -0.000000 0.014702 -0.095145 0.455322 -0.065300 0.000000
-0.309216 0.309216 -0.267996 0.267996 -0.007346 0.066818 -0.073854 0.314396 0.000000 0.007346
-0.066818 -0.073854 0.314396 -0.000000 0.105967 -0.105967 0.130361 -0.130361 -0.235049 0.235049
ELECTRON ORBITALS FOR NEGATIVE SPIN
===================================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz
3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz
5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz
7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz
9 1s 10 1s 11 1s 12 1s 13 1s 13 1s 13 2px 13 2py 13 2pz 14 1s
14 1s 14 2px 14 2py 14 2pz 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s
1.1 - -11.2892 -43.7468 0.701726 0.024875 0.000565 -0.000053 0.000000 0.001167 -0.004933 0.001981 0.002294 0.000000
-0.000998 0.004901 0.000944 -0.002870 0.000000 -0.701726 -0.024875 0.000565 -0.000053 0.000000
-0.001167 0.004933 0.001981 0.002294 0.000000 0.000998 -0.004901 0.000944 -0.002870 -0.000000
0.000554 -0.004319 -0.002803 0.000634 0.000000 -0.000554 0.004319 -0.002803 0.000634 -0.000000
0.000109 -0.000109 0.000107 -0.000107 -0.000135 0.000144 -0.000033 0.000042 -0.000000 0.000135
-0.000144 -0.000033 0.000042 0.000000 0.000042 -0.000042 0.000075 -0.000075 0.000070 -0.000070
2.1 - -11.2892 -43.7468 0.701756 0.024781 0.000344 -0.000005 -0.000000 0.000457 -0.004629 0.002065 0.002310 0.000000
0.000356 -0.004587 -0.001022 0.002898 0.000000 0.701756 0.024781 -0.000344 0.000005 -0.000000
0.000457 -0.004629 -0.002065 -0.002310 -0.000000 0.000356 -0.004587 0.001022 -0.002898 -0.000000
0.000483 -0.004382 -0.002846 0.000644 -0.000000 0.000483 -0.004382 0.002846 -0.000644 0.000000
0.000013 0.000013 0.000007 0.000007 -0.000141 0.000143 -0.000030 0.000043 0.000000 -0.000141
0.000143 0.000030 -0.000043 -0.000000 0.000046 0.000046 -0.000075 -0.000075 -0.000062 -0.000062
3.1 - -11.2587 -42.7909 -0.000309 -0.001961 -0.001327 -0.003399 0.000000 0.611792 0.019613 -0.001188 -0.000553 -0.000000
0.343919 0.008024 0.002317 -0.000828 -0.000000 0.000309 0.001961 -0.001327 -0.003399 -0.000000
-0.611792 -0.019613 -0.001188 -0.000553 0.000000 -0.343919 -0.008024 0.002317 -0.000828 0.000000
-0.000300 0.000060 -0.000005 -0.000065 -0.000000 0.000300 -0.000060 -0.000005 -0.000065 0.000000
0.002169 -0.002169 -0.003954 0.003954 0.000146 0.000002 0.000040 -0.000049 0.000000 -0.000146
-0.000002 0.000040 -0.000049 0.000000 -0.000018 0.000018 -0.000022 0.000022 0.000067 -0.000067
4.1 - -11.2586 -42.7781 0.000281 -0.006256 -0.002460 -0.000926 0.000000 0.642421 0.021151 -0.001037 -0.000367 0.000000
0.282715 0.005829 0.002693 -0.000697 0.000000 0.000281 -0.006256 0.002460 0.000926 -0.000000
0.642421 0.021151 0.001037 0.000367 -0.000000 0.282715 0.005829 -0.002693 0.000697 0.000000
-0.001258 0.000097 -0.000036 -0.000047 -0.000000 -0.001258 0.000097 0.000036 0.000047 0.000000
-0.001908 -0.001908 -0.004298 -0.004298 -0.000226 -0.000115 -0.000119 0.000021 -0.000000 -0.000226
-0.000115 0.000119 -0.000021 0.000000 -0.000058 -0.000058 -0.000024 -0.000024 0.000056 0.000056
5.1 - -11.2582 -42.8744 -0.000637 -0.006990 -0.002037 0.001445 -0.000000 0.343470 0.016810 0.002766 -0.001088 -0.000000
-0.611532 -0.024584 0.002057 0.000483 -0.000000 0.000637 0.006990 -0.002037 0.001445 -0.000000
-0.343470 -0.016810 0.002766 -0.001088 -0.000000 0.611532 0.024584 0.002057 0.000483 0.000000
-0.000608 0.000278 0.000083 -0.000057 0.000000 0.000608 -0.000278 0.000083 -0.000057 0.000000
-0.004097 0.004097 -0.002351 0.002351 -0.000296 -0.000135 -0.000143 0.000051 0.000000 0.000296
0.000135 -0.000143 0.000051 0.000000 -0.000048 0.000048 0.000035 -0.000035 -0.000144 0.000144
6.1 - -11.2582 -42.8872 -0.000187 0.002432 0.000140 -0.003693 0.000000 0.282170 0.014468 0.002944 -0.000936 0.000000
-0.642171 -0.024992 0.001710 0.000341 0.000000 -0.000187 0.002432 -0.000140 0.003693 0.000000
0.282170 0.014468 -0.002944 0.000936 0.000000 -0.642171 -0.024992 -0.001710 -0.000341 0.000000
0.000353 -0.000056 0.000003 0.000029 0.000000 0.000353 -0.000056 -0.000003 -0.000029 -0.000000
0.004317 0.004317 -0.001875 -0.001875 0.000287 0.000091 0.000109 -0.000059 -0.000000 0.000287
0.000091 -0.000109 0.000059 -0.000000 0.000021 0.000021 0.000033 0.000033 -0.000152 -0.000152
7.1 - -11.2386 -41.3752 0.000160 -0.004792 0.003163 -0.000568 -0.000000 0.001050 0.000113 -0.000018 0.000022 0.000000
0.000863 0.000140 0.000054 -0.000011 0.000000 0.000160 -0.004792 -0.003163 0.000568 0.000000
0.001050 0.000113 0.000018 -0.000022 -0.000000 0.000863 0.000140 -0.000054 0.000011 -0.000000
0.701401 0.026416 -0.000174 -0.001219 -0.000000 0.701402 0.026416 0.000174 0.001219 0.000000
-0.000095 -0.000095 -0.000074 -0.000074 0.005296 -0.005518 -0.002366 -0.002468 -0.000000 0.005296
-0.005518 0.002366 0.002468 -0.000000 -0.004809 -0.004809 -0.000057 -0.000057 0.000083 0.000083
8.1 - -11.2386 -41.3752 0.000080 -0.004801 0.003184 -0.000574 0.000000 0.000577 0.000205 0.000043 -0.000048 0.000000
-0.000394 -0.000241 0.000035 0.000047 -0.000000 -0.000080 0.004801 0.003184 -0.000574 -0.000000
-0.000577 -0.000205 0.000043 -0.000048 0.000000 0.000394 0.000241 0.000035 0.000047 -0.000000
0.701403 0.026424 -0.000167 -0.001221 -0.000000 -0.701402 -0.026424 -0.000167 -0.001221 -0.000000
-0.000082 0.000082 -0.000061 0.000061 0.005292 -0.005519 -0.002366 -0.002468 0.000000 -0.005292
0.005519 -0.002366 -0.002468 0.000000 -0.004809 0.004809 0.000057 -0.000057 -0.000083 0.000083
9.1 - -11.1987 -39.4713 0.000175 0.000229 -0.000023 0.000125 -0.000000 0.000102 -0.000130 0.000014 0.000041 -0.000000
0.000395 -0.000051 -0.000179 0.000011 -0.000000 0.000175 0.000229 0.000023 -0.000125 0.000000
0.000102 -0.000130 -0.000014 -0.000041 0.000000 0.000395 -0.000051 0.000179 -0.000011 0.000000
-0.004836 -0.005584 0.002060 0.002389 0.000000 -0.004836 -0.005584 -0.002060 -0.002389 0.000000
0.000065 0.000065 -0.000006 -0.000006 0.701897 0.024151 0.000857 0.001429 0.000000 0.701897
0.024151 -0.000857 -0.001429 -0.000000 0.000159 0.000159 -0.004516 -0.004516 -0.004332 -0.004332
10.1 - -11.1987 -39.4713 0.000169 0.000227 -0.000026 0.000126 0.000000 0.000019 -0.000021 0.000093 0.000019 0.000000
-0.000372 0.000043 0.000185 -0.000016 -0.000000 -0.000169 -0.000227 -0.000026 0.000126 -0.000000
-0.000019 0.000021 0.000093 0.000019 0.000000 0.000372 -0.000043 0.000185 -0.000016 -0.000000
-0.004832 -0.005584 0.002061 0.002389 -0.000000 0.004832 0.005584 0.002061 0.002389 -0.000000
0.000063 -0.000063 -0.000006 0.000006 0.701897 0.024151 0.000857 0.001429 -0.000000 -0.701897
-0.024151 0.000857 0.001429 0.000000 0.000159 -0.000159 0.004516 -0.004516 0.004332 -0.004332
11.1 - -1.3105 -19.5678 -0.106758 0.266827 0.036706 -0.008390 -0.000000 -0.095008 0.244169 0.013439 -0.059384 0.000000
-0.096021 0.247352 -0.033398 -0.050219 -0.000000 -0.106758 0.266827 -0.036706 0.008390 -0.000000
-0.095008 0.244169 -0.013439 0.059384 -0.000000 -0.096021 0.247352 0.033398 0.050219 -0.000000
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0.039900 0.039900 0.037965 0.037965 -0.022495 0.051819 0.019974 0.015751 -0.000000 -0.022495
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0.000000 -0.000000 0.000000 -0.000000 0.464219 0.000000 -0.000000 -0.000000 -0.000000 0.464219
-0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.521595 -0.000000
0.000000 -0.000000 -0.000000 -0.521595 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
40.1 0 0.3352 -16.5772 -0.000000 0.000000 -0.000000 -0.000000 0.562326 0.000000 -0.000000 0.000000 -0.000000 -0.434899
0.000000 -0.000000 -0.000000 -0.000000 0.435195 -0.000000 0.000000 -0.000000 0.000000 -0.562326
0.000000 -0.000000 -0.000000 0.000000 0.434899 0.000000 -0.000000 0.000000 0.000000 -0.435195
-0.000000 -0.000000 -0.000000 0.000000 -0.303557 -0.000000 0.000000 -0.000000 0.000000 0.303557
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.228337 0.000000
-0.000000 0.000000 -0.000000 -0.228337 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
41.1 0 0.3830 -14.1335 -0.009303 0.060143 0.087291 0.315933 -0.000000 0.002814 -0.015386 0.096966 0.366774 -0.000000
-0.017636 0.109381 0.121865 0.385609 0.000000 0.009303 -0.060143 0.087291 0.315933 -0.000000
-0.002814 0.015386 0.096966 0.366774 0.000000 0.017636 -0.109381 0.121865 0.385609 0.000000
-0.045665 0.270265 -0.095964 0.244886 0.000000 0.045665 -0.270265 -0.095964 0.244886 0.000000
0.432246 -0.432246 -0.318825 0.318825 0.028393 -0.162942 -0.090575 0.235670 -0.000000 -0.028393
0.162942 -0.090575 0.235670 -0.000000 -0.445896 0.445896 0.082525 -0.082525 -0.296731 0.296731
42.1 0 0.3890 -14.1171 0.026135 -0.166026 0.253342 -0.055744 -0.000000 0.058072 -0.362184 0.148958 -0.264617 0.000000
0.065285 -0.407716 -0.242592 -0.229716 -0.000000 0.026135 -0.166026 -0.253342 0.055744 0.000000
0.058072 -0.362184 -0.148958 0.264617 -0.000000 0.065285 -0.407716 0.242592 0.229716 0.000000
-0.054005 0.324712 0.244801 -0.040095 0.000000 -0.054005 0.324712 -0.244801 0.040095 -0.000000
0.557397 0.557397 0.520349 0.520349 0.043775 -0.253323 0.029874 0.070404 -0.000000 0.043775
-0.253323 -0.029874 -0.070404 0.000000 -0.106862 -0.106862 0.181544 0.181544 0.123086 0.123086
43.1 0 0.4338 -13.3937 0.009268 -0.065274 -0.073604 -0.255812 0.000000 -0.065300 0.407830 0.049050 -0.174091 -0.000000
0.060446 -0.373241 0.108837 0.088048 0.000000 0.009268 -0.065274 0.073604 0.255812 -0.000000
-0.065300 0.407830 -0.049050 0.174091 0.000000 0.060446 -0.373241 -0.108837 -0.088048 -0.000000
0.067077 -0.420314 0.163995 -0.386199 -0.000000 0.067077 -0.420314 -0.163995 0.386199 0.000000
0.080063 0.080063 -0.072781 -0.072781 0.016698 -0.106747 0.269161 -0.153504 0.000000 0.016698
-0.106747 -0.269161 0.153504 -0.000000 0.663926 0.663926 0.373040 0.373040 -0.180662 -0.180662
44.1 0 0.4492 -14.8163 -0.027121 0.161739 0.410833 -0.165068 0.000000 0.055251 -0.335398 0.313858 -0.207484 -0.000000
-0.061437 0.376706 0.383430 -0.053027 0.000000 0.027121 -0.161739 0.410833 -0.165068 -0.000000
-0.055251 0.335398 0.313858 -0.207484 0.000000 0.061437 -0.376706 0.383430 -0.053027 -0.000000
-0.039380 0.243703 0.234542 -0.121617 -0.000000 0.039380 -0.243703 0.234542 -0.121617 0.000000
0.401951 -0.401951 0.491394 -0.491394 0.050951 -0.307682 0.094213 0.018931 0.000000 -0.050951
0.307682 0.094213 0.018931 -0.000000 0.029938 -0.029938 -0.271430 0.271430 -0.113728 0.113728
45.1 0 0.4602 -14.6071 -0.076678 0.460733 -0.314718 -0.041605 -0.000000 0.040672 -0.243893 -0.301594 0.080401 0.000000
-0.084845 0.531378 -0.093234 0.060759 -0.000000 0.076678 -0.460733 -0.314718 -0.041605 -0.000000
-0.040672 0.243893 -0.301594 0.080401 0.000000 0.084845 -0.531378 -0.093234 0.060759 -0.000000
0.095918 -0.613106 -0.295333 -0.179115 0.000000 -0.095918 0.613106 -0.295333 -0.179115 -0.000000
0.197196 -0.197196 -0.041883 0.041883 0.057213 -0.361903 0.142606 0.223399 -0.000000 -0.057213
0.361903 0.142606 0.223399 0.000000 0.391458 -0.391458 -0.218426 0.218426 -0.337769 0.337769
46.1 0 0.4605 -14.2393 -0.075753 0.473414 -0.172624 -0.208656 -0.000000 -0.061277 0.382826 0.189838 0.152818 0.000000
0.094283 -0.592545 -0.005918 0.045766 -0.000000 -0.075753 0.473414 0.172624 0.208656 0.000000
-0.061277 0.382826 -0.189838 -0.152818 -0.000000 0.094283 -0.592545 0.005918 -0.045766 0.000000
0.005370 -0.037602 -0.349444 0.023327 0.000000 0.005370 -0.037602 0.349444 -0.023327 -0.000000
0.198893 0.198893 -0.277754 -0.277754 0.087153 -0.540728 -0.122490 0.275971 -0.000000 0.087153
-0.540728 0.122490 -0.275971 0.000000 -0.095898 -0.095898 0.053811 0.053811 0.552735 0.552735
47.1 0 0.4853 -13.5002 -0.066499 0.414800 -0.130120 -0.100046 -0.000000 0.068806 -0.433587 0.020044 -0.229126 0.000000
-0.028335 0.171302 -0.140327 -0.237647 0.000000 0.066499 -0.414800 -0.130120 -0.100046 -0.000000
-0.068806 0.433587 0.020044 -0.229126 0.000000 0.028335 -0.171302 -0.140327 -0.237647 0.000000
-0.017815 0.125609 -0.353757 0.207741 0.000000 0.017815 -0.125609 -0.353757 0.207741 0.000000
-0.176952 0.176952 0.460000 -0.460000 -0.006797 0.036605 -0.384556 0.145618 -0.000000 0.006797
-0.036605 -0.384556 0.145618 -0.000000 -0.364233 0.364233 0.438654 -0.438654 -0.226752 0.226752
48.1 0 0.5028 -15.8860 -0.146999 0.927819 0.175501 0.017751 -0.000000 0.096674 -0.620791 0.261308 0.125119 0.000000
0.043541 -0.282454 -0.220729 0.381363 -0.000000 -0.146999 0.927819 -0.175501 -0.017751 0.000000
0.096674 -0.620791 -0.261308 -0.125119 -0.000000 0.043541 -0.282454 0.220729 -0.381363 0.000000
0.065506 -0.403773 -0.145169 -0.062171 0.000000 0.065506 -0.403773 0.145169 0.062171 0.000000
0.030210 0.030210 0.259884 0.259884 -0.058222 0.349803 -0.079687 -0.033807 -0.000000 -0.058222
0.349803 0.079687 0.033807 -0.000000 0.234506 0.234506 -0.254650 -0.254650 -0.188667 -0.188667
49.1 0 0.5406 -13.0804 -0.067225 0.419469 0.082955 0.206217 -0.000000 0.063236 -0.403458 0.122348 0.185881 0.000000
-0.054557 0.342242 0.039622 0.130539 -0.000000 0.067225 -0.419469 0.082955 0.206217 0.000000
-0.063236 0.403458 0.122348 0.185881 -0.000000 0.054557 -0.342242 0.039622 0.130539 0.000000
0.071873 -0.453399 0.050742 -0.003504 0.000000 -0.071873 0.453399 0.050742 -0.003504 0.000000
0.377978 -0.377978 0.063278 -0.063278 -0.124587 0.781958 -0.067840 -0.107239 -0.000000 0.124587
-0.781958 -0.067840 -0.107239 -0.000000 0.259393 -0.259393 0.407712 -0.407712 0.533628 -0.533628
50.1 0 0.5484 -13.7897 -0.026496 0.169150 -0.039676 0.351492 -0.000000 0.087118 -0.565790 -0.158298 0.154646 -0.000000
-0.088632 0.579321 -0.220676 0.007622 0.000000 -0.026496 0.169150 0.039676 -0.351492 -0.000000
0.087118 -0.565790 0.158298 -0.154646 0.000000 -0.088632 0.579321 0.220676 -0.007622 -0.000000
0.047872 -0.336539 -0.050115 -0.029946 0.000000 0.047872 -0.336539 0.050115 0.029946 0.000000
-0.233091 -0.233091 0.093137 0.093137 0.067650 -0.427660 0.418493 0.218585 -0.000000 0.067650
-0.427660 -0.418493 -0.218585 -0.000000 0.135118 0.135118 0.488433 0.488433 0.370182 0.370182
51.1 0 0.6059 -15.0460 -0.008102 0.059818 -0.089749 -0.517875 0.000000 -0.097147 0.662763 -0.055969 0.081264 -0.000000
-0.032142 0.230834 0.495472 -0.216468 0.000000 0.008102 -0.059818 -0.089749 -0.517875 0.000000
0.097147 -0.662763 -0.055969 0.081264 -0.000000 0.032142 -0.230834 0.495472 -0.216468 -0.000000
-0.025774 0.192768 -0.093338 -0.262782 -0.000000 0.025774 -0.192768 -0.093338 -0.262782 0.000000
0.232912 -0.232912 -0.354160 0.354160 0.008010 -0.070407 -0.459185 -0.082551 0.000000 -0.008010
0.070407 -0.459185 -0.082551 -0.000000 0.137509 -0.137509 0.322415 -0.322415 -0.020551 0.020551
52.1 0 0.6154 -14.9822 -0.026889 0.198240 0.623751 -0.138258 0.000000 -0.005908 0.034808 0.113167 0.445497 -0.000000
0.033410 -0.223123 0.083375 0.248999 0.000000 -0.026889 0.198240 -0.623751 0.138258 -0.000000
-0.005908 0.034808 -0.113167 -0.445497 0.000000 0.033410 -0.223123 -0.083375 -0.248999 -0.000000
-0.070245 0.472746 0.177844 0.168873 -0.000000 -0.070245 0.472746 -0.177844 -0.168873 0.000000
-0.084408 -0.084408 -0.327695 -0.327695 0.023425 -0.136996 0.294860 -0.261140 0.000000 0.023425
-0.136996 -0.294860 0.261140 -0.000000 -0.289670 -0.289670 0.394413 0.394413 -0.181030 -0.181030
53.1 0 0.6554 -14.5704 -0.001023 0.001002 -0.045626 0.141813 -0.000000 -0.006084 0.031436 -0.192073 0.507417 0.000000
0.011910 -0.069904 -0.424462 -0.486042 -0.000000 -0.001023 0.001002 0.045626 -0.141813 0.000000
-0.006084 0.031436 0.192073 -0.507417 -0.000000 0.011910 -0.069904 0.424462 0.486042 0.000000
0.050872 -0.353352 0.153558 0.081050 0.000000 0.050872 -0.353352 -0.153558 -0.081050 -0.000000
0.575722 0.575722 -0.462690 -0.462690 -0.061797 0.411531 0.112111 0.111664 -0.000000 -0.061797
0.411531 -0.112111 -0.111664 0.000000 0.143437 0.143437 -0.117559 -0.117559 -0.190543 -0.190543
54.1 0 0.6884 -15.8165 -0.074119 0.518305 -0.063039 0.307390 -0.000000 -0.026699 0.181092 0.718753 0.218103 0.000000
0.085664 -0.601210 0.327589 -0.353111 -0.000000 0.074119 -0.518305 -0.063039 0.307390 0.000000
0.026699 -0.181092 0.718753 0.218103 -0.000000 -0.085664 0.601210 0.327589 -0.353111 0.000000
0.058316 -0.408720 -0.098734 -0.052266 0.000000 -0.058316 0.408720 -0.098734 -0.052266 -0.000000
-0.313736 0.313736 -0.071111 0.071111 0.003041 -0.028756 0.069527 0.205380 -0.000000 -0.003041
0.028756 0.069527 0.205380 0.000000 0.196751 -0.196751 0.004754 -0.004754 -0.217139 0.217139
55.1 0 0.7365 -15.4023 -0.021470 0.143908 -0.241182 0.223127 0.000000 -0.026053 0.187472 0.518377 -0.155900 0.000000
0.036690 -0.254277 0.408851 -0.212432 -0.000000 -0.021470 0.143908 0.241182 -0.223127 0.000000
-0.026053 0.187472 -0.518377 0.155900 0.000000 0.036690 -0.254277 -0.408851 0.212432 -0.000000
0.066381 -0.485571 0.006035 0.571850 -0.000000 0.066381 -0.485571 -0.006035 -0.571850 -0.000000
0.025007 0.025007 0.159823 0.159823 -0.061207 0.442932 0.494165 0.160210 0.000000 -0.061207
0.442932 -0.494165 -0.160210 0.000000 -0.224117 -0.224117 0.138025 0.138025 -0.153018 -0.153018
56.1 0 0.7515 -14.0467 -0.083620 0.592577 0.021200 -0.265493 0.000000 0.001660 -0.000016 -0.014884 0.296140 -0.000000
-0.047673 0.331164 0.070261 -0.390347 0.000000 0.083620 -0.592577 0.021200 -0.265493 -0.000000
-0.001660 0.000016 -0.014884 0.296140 0.000000 0.047673 -0.331164 0.070261 -0.390347 -0.000000
-0.013478 0.109628 -0.348508 0.400377 -0.000000 0.013478 -0.109628 -0.348508 0.400377 0.000000
-0.018567 0.018567 -0.181410 0.181410 0.004070 -0.018552 0.386503 -0.430613 0.000000 -0.004070
0.018552 0.386503 -0.430613 -0.000000 -0.398376 0.398376 -0.389703 0.389703 0.357949 -0.357949
57.1 0 0.8199 -14.0780 0.026767 -0.186224 0.445269 0.166370 -0.000000 -0.008109 0.057958 0.283728 0.170257 -0.000000
-0.002867 0.014791 0.358772 -0.005765 0.000000 0.026767 -0.186224 -0.445269 -0.166370 -0.000000
-0.008109 0.057958 -0.283728 -0.170257 0.000000 -0.002867 0.014791 -0.358772 0.005765 0.000000
0.017280 -0.151000 0.607717 -0.158050 -0.000000 0.017280 -0.151000 -0.607717 0.158050 0.000000
-0.214277 -0.214277 -0.085325 -0.085325 -0.025474 0.188033 -0.164632 0.606007 0.000000 -0.025474
0.188033 0.164632 -0.606007 0.000000 0.297487 0.297487 -0.316270 -0.316270 0.399781 0.399781
58.1 0 0.8362 -14.9374 0.016517 -0.119968 -0.223680 -0.394349 -0.000000 -0.047728 0.354567 -0.066338 -0.228893 0.000000
-0.008780 0.070218 0.248654 -0.034449 -0.000000 -0.016517 0.119968 -0.223680 -0.394349 -0.000000
0.047728 -0.354567 -0.066338 -0.228893 -0.000000 0.008780 -0.070218 0.248654 -0.034449 0.000000
0.071046 -0.551926 0.401394 0.612787 0.000000 -0.071046 0.551926 0.401394 0.612787 0.000000
0.085916 -0.085916 0.007042 -0.007042 -0.081554 0.610161 0.375671 0.569742 -0.000000 0.081554
-0.610161 0.375671 0.569742 -0.000000 -0.126453 0.126453 0.100159 -0.100159 -0.105683 0.105683
59.1 0 0.9023 -15.7221 -0.004903 0.034280 0.063576 0.670909 0.000000 0.008591 -0.066084 0.482689 0.230921 -0.000000
-0.006908 0.051060 0.335151 -0.444241 0.000000 -0.004903 0.034280 -0.063576 -0.670909 -0.000000
0.008591 -0.066084 -0.482689 -0.230921 0.000000 -0.006908 0.051060 -0.335151 0.444241 -0.000000
-0.035217 0.285978 -0.348670 -0.466228 -0.000000 -0.035217 0.285978 0.348670 0.466228 0.000000
0.083640 0.083640 -0.019205 -0.019205 0.051332 -0.398399 -0.245387 -0.424436 -0.000000 0.051332
-0.398399 0.245387 0.424436 0.000000 0.133692 0.133692 0.070578 0.070578 -0.126410 -0.126410
60.1 0 0.9159 -15.9650 -0.027076 0.207281 0.656968 -0.176588 0.000000 0.042304 -0.317185 -0.209581 0.524689 -0.000000
-0.044018 0.331886 -0.390389 -0.452033 -0.000000 0.027076 -0.207281 0.656968 -0.176588 -0.000000
-0.042304 0.317185 -0.209581 0.524689 0.000000 0.044018 -0.331886 -0.390389 -0.452033 -0.000000
-0.011612 0.074470 0.450547 -0.049132 -0.000000 0.011612 -0.074470 0.450547 -0.049132 0.000000
-0.304510 0.304510 -0.265258 0.265258 -0.009976 0.084054 -0.067700 0.332879 0.000000 0.009976
-0.084054 -0.067700 0.332879 -0.000000 0.102968 -0.102968 0.136193 -0.136193 -0.236353 0.236353
HOMO 35.1 -0.474610 = -12.9148eV
LUMO -35.1 -0.142164 = -3.8685eV
LUMO-HOMO 0.332446 = 9.0463eV
EXPECTATION VALUE OF S**2: 1.32541656
NATURAL SPIN ORBITALS
=====================
Orb Occ Energy Coefficients
1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz
3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz
5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz
7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz
9 1s 10 1s 11 1s 12 1s 13 1s 13 1s 13 2px 13 2py 13 2pz 14 1s
14 1s 14 2px 14 2py 14 2pz 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s
1.1 2 -0.5869 -0.000000 -0.000000 -0.000000 0.000000 0.147700 -0.000000 -0.000000 0.000000 0.000000 -0.215686
0.000000 0.000000 0.000000 0.000000 -0.219869 0.000000 -0.000000 0.000000 -0.000000 0.147700
-0.000000 0.000000 0.000000 -0.000000 -0.215686 0.000000 -0.000000 -0.000000 -0.000000 -0.219869
0.000000 -0.000000 0.000000 -0.000000 0.622156 -0.000000 0.000000 -0.000000 0.000000 0.622156
-0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.124343 0.000000
-0.000000 0.000000 -0.000000 -0.124343 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
2.1 2 -0.4150 0.000000 -0.000000 -0.000000 -0.000000 0.069409 -0.000000 0.000000 -0.000000 -0.000000 0.002304
-0.000000 -0.000000 0.000000 0.000000 -0.000637 -0.000000 0.000000 -0.000000 0.000000 -0.069409
0.000000 0.000000 0.000000 0.000000 -0.002304 -0.000000 0.000000 -0.000000 0.000000 0.000637
-0.000000 -0.000000 0.000000 -0.000000 0.710077 -0.000000 -0.000000 -0.000000 -0.000000 -0.710077
-0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.148475 0.000000
-0.000000 -0.000000 0.000000 0.148475 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
3.1 2 -0.1936 0.000000 -0.000000 -0.000000 -0.000000 -0.222505 0.000000 0.000000 -0.000000 -0.000000 0.401985
-0.000000 -0.000000 0.000000 -0.000000 0.424692 0.000000 -0.000000 -0.000000 0.000000 -0.222505
0.000000 -0.000000 -0.000000 -0.000000 0.401985 -0.000000 0.000000 0.000000 0.000000 0.424692
0.000000 0.000000 -0.000000 -0.000000 0.366004 0.000000 0.000000 0.000000 0.000000 0.366004
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.060827 0.000000
-0.000000 -0.000000 -0.000000 -0.060827 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
4.1 2 -0.0600 0.006963 -0.043315 0.040667 -0.005216 -0.000000 -0.011112 0.048087 -0.006998 -0.024852 -0.000000
0.018136 -0.078032 -0.030507 0.007450 -0.000000 0.006963 -0.043315 -0.040667 0.005216 0.000000
-0.011112 0.048087 0.006998 0.024852 -0.000000 0.018136 -0.078032 0.030507 -0.007450 0.000000
-0.096776 0.483493 -0.255561 -0.310840 0.000000 -0.096776 0.483493 0.255561 0.310840 -0.000000
-0.003615 -0.003615 0.001011 0.001011 0.016682 -0.457538 -0.052068 -0.046992 0.000000 0.016682
-0.457538 0.052068 0.046992 -0.000000 -0.075095 -0.075095 0.405582 0.405582 0.516676 0.516676
5.1 2 -0.0599 -0.005377 0.032279 -0.042047 0.001500 -0.000000 0.003876 -0.020686 0.040922 0.016607 -0.000000
0.012271 -0.051809 -0.057229 0.009518 -0.000000 0.005377 -0.032279 -0.042047 0.001500 0.000000
-0.003876 0.020686 0.040922 0.016607 0.000000 -0.012271 0.051809 -0.057229 0.009518 0.000000
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9.1 2 -0.0443 -0.000910 0.131864 -0.052052 0.001439 -0.000000 0.004093 -0.020171 0.006387 0.031778 0.000000
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0.022371 -0.204807 -0.026614 -0.000000 -0.048162 0.048162 0.663396 -0.663396 -0.133001 0.133001
10.1 2 -0.0357 -0.002053 0.072533 -0.044731 0.001041 -0.000000 -0.011155 0.048257 -0.045684 -0.026332 0.000000
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0.095303 -0.023154 -0.279681 -0.000000 0.128774 -0.128774 -0.225088 0.225088 0.602484 -0.602484
11.1 2 -0.0357 0.003403 -0.070603 0.032204 -0.015008 -0.000000 0.012350 -0.055045 0.039618 0.033423 -0.000000
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0.098844 -0.017533 -0.286278 -0.000000 -0.118779 -0.118779 -0.246604 -0.246604 0.617532 0.617532
12.1 2 -0.0288 -0.005006 0.170597 0.011597 0.001091 -0.000000 0.031953 -0.154353 0.115504 0.132600 -0.000000
0.000020 -0.010738 -0.026432 0.076187 -0.000000 -0.005006 0.170597 -0.011597 -0.001091 0.000000
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14.1 2 -0.0224 -0.015885 0.298930 0.272614 -0.062247 -0.000000 0.068022 -0.345081 0.324664 0.316960 -0.000000
0.079192 -0.394851 -0.203178 0.463570 -0.000000 -0.015885 0.298930 -0.272614 0.062247 0.000000
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0.014626 0.012256 -0.034626 -0.000000 0.063058 0.063058 -0.017821 -0.017821 0.031455 0.031455
15.1 2 -0.0216 0.009399 -0.311634 -0.211825 0.056021 -0.000000 -0.087014 0.423402 -0.285526 -0.382959 -0.000000
0.096113 -0.466409 -0.149001 0.512134 -0.000000 -0.009399 0.311634 -0.211825 0.056021 0.000000
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16.1 2 -0.0151 -0.001066 0.017626 0.075590 0.344922 -0.000000 0.075574 -0.393404 0.395670 0.370795 -0.000000
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17.1 2 -0.0139 0.001020 -0.013610 -0.070379 -0.328006 -0.000000 -0.101087 0.503961 -0.326429 -0.420486 0.000000
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0.063870 -0.031800 -0.036530 0.000000 -0.062654 -0.062654 0.001616 0.001616 -0.003008 -0.003008
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20.1 2 -0.0025 0.002119 -0.010822 -0.037463 -0.081703 0.000000 -0.050374 0.222630 -0.145701 0.173750 -0.000000
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21.1 2 -0.0011 0.007526 -0.022866 0.040177 -0.021417 0.000000 -0.130431 0.597575 -0.152353 0.633317 0.000000
0.038665 -0.199901 -0.167305 -0.259035 -0.000000 0.007526 -0.022866 -0.040177 0.021417 -0.000000
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0.011853 0.002090 0.008901 0.000000 0.020568 0.020568 -0.001755 -0.001755 -0.034662 -0.034662
22.1 2 -0.0009 -0.013618 0.036498 0.119170 -0.063464 0.000000 -0.126444 0.520390 -0.200627 0.616532 0.000000
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0.008936 -0.000541 0.017228 0.000000 0.020573 -0.020573 0.000978 -0.000978 -0.037816 0.037816
23.1 2 -0.0005 -0.002838 0.027386 0.019514 0.071363 -0.000000 -0.002436 0.327887 0.298822 0.028334 0.000000
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0.002860 -0.017316 -0.000294 0.023465 0.000000 0.002860 -0.017316 0.000294 -0.023465 0.000000
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0.012732 0.001679 -0.008508 0.000000 0.010636 0.010636 -0.004286 -0.004286 -0.002404 -0.002404
24.1 2 -0.0005 -0.001202 -0.008144 -0.158107 0.028771 0.000000 -0.024434 0.462282 0.242573 0.136474 -0.000000
0.099044 -0.637497 0.714684 -0.049500 0.000000 0.001202 0.008144 -0.158107 0.028771 0.000000
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25.1 2 0.0005 0.008954 0.002288 -0.158811 0.009870 0.000000 -0.140890 0.659118 0.660380 -0.181264 -0.000000
0.037571 -0.289199 0.290022 -0.106035 0.000000 -0.008954 -0.002288 -0.158811 0.009870 -0.000000
0.140890 -0.659118 0.660380 -0.181264 -0.000000 -0.037571 0.289199 0.290022 -0.106035 0.000000
0.028381 -0.052104 -0.022638 0.004021 -0.000000 -0.028381 0.052104 -0.022638 0.004021 -0.000000
0.068625 -0.068625 -0.276287 0.276287 0.004164 0.001782 0.012983 0.003072 -0.000000 -0.004164
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26.1 2 0.0005 0.003543 -0.029510 0.040808 0.074945 -0.000000 -0.136216 0.573074 0.729246 -0.172659 0.000000
0.034085 -0.259598 0.315943 -0.075570 -0.000000 0.003543 -0.029510 -0.040808 -0.074945 -0.000000
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0.010967 0.005480 -0.003370 0.000000 -0.003605 -0.003605 -0.003912 -0.003912 -0.013647 -0.013647
27.1 2 0.0009 -0.009256 -0.069243 -0.136215 0.075245 0.000000 -0.040052 0.010964 0.177302 -0.331513 -0.000000
0.003910 -0.033753 0.056801 0.172864 0.000000 0.009256 0.069243 -0.136215 0.075245 0.000000
0.040052 -0.010964 0.177302 -0.331513 -0.000000 -0.003910 0.033753 0.056801 0.172864 0.000000
0.014019 -0.038572 -0.045570 0.008745 -0.000000 -0.014019 0.038572 -0.045570 0.008745 -0.000000
0.363649 -0.363649 0.760496 -0.760496 0.003551 0.009626 0.003701 -0.014118 -0.000000 -0.003551
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28.1 2 0.0011 0.000647 0.017669 -0.051167 0.020525 0.000000 -0.015068 -0.118337 0.071165 -0.283244 -0.000000
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29.1 2 0.0025 -0.001654 -0.031764 -0.055310 -0.102335 0.000000 0.014357 0.056615 -0.179648 0.056057 -0.000000
0.008291 0.203396 0.148684 0.174667 0.000000 0.001654 0.031764 -0.055310 -0.102335 -0.000000
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0.790868 -0.790868 -0.288578 0.288578 0.002415 0.029677 -0.002222 -0.034487 -0.000000 -0.002415
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30.1 2 0.0027 -0.004740 0.038351 -0.122052 0.036417 0.000000 -0.011560 -0.022369 0.132303 -0.050340 -0.000000
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0.032657 -0.002070 0.036769 -0.000000 -0.007305 -0.007305 0.005185 0.005185 -0.087349 -0.087349
31.1 2 0.0049 -0.000000 -0.000000 0.000000 0.000000 -0.346603 -0.000000 0.000000 0.000000 0.000000 0.702863
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32.1 2 0.0139 -0.005327 0.028096 0.200491 0.892658 0.000000 0.018903 -0.267819 0.121173 0.108262 -0.000000
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52.1 0 0.0000 0.000055 0.000440 -0.003137 0.002591 -0.002632 -0.110880 -0.010525 -0.013361 0.006431 0.080974
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53.1 0 0.0000 0.000016 -0.000171 -0.000059 0.000189 -0.018193 0.035415 0.000029 -0.001000 0.000563 0.559706
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54.1 0 0.0000 0.000086 -0.000307 -0.002316 0.003199 0.003482 0.022721 -0.008794 -0.013753 0.006775 -0.107135
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55.1 0 0.0000 0.745144 0.014202 -0.002521 0.000292 -0.000100 0.024208 -0.003988 0.001135 0.011847 0.003066
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56.1 0 0.0000 -0.000650 0.003263 -0.003212 0.000110 0.000796 0.076827 0.006379 -0.000302 0.002938 -0.024502
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57.1 0 0.0000 0.001252 -0.006522 0.004293 -0.000649 -0.000106 0.122693 0.001014 -0.001905 -0.002154 0.003251
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58.1 0 0.0000 -0.071153 -0.009462 -0.000716 0.001553 -0.000021 0.264809 0.021800 0.019344 -0.014321 0.000636
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-0.000498 -0.000351 0.005086 -0.010828 -0.181680 -0.001220 0.001299 0.001636 -0.000006 0.056872
-0.000464 0.000983 0.001083 -0.000006 0.002971 -0.001919 -0.000575 0.001882 -0.000592 0.001680
60.1 0 0.0000 0.001193 -0.006175 -0.002595 -0.003027 0.000470 0.738372 0.023119 0.008665 -0.008159 -0.014461
0.208629 0.007104 -0.004622 -0.000029 0.014035 0.033446 -0.004809 0.002722 0.000846 0.000470
0.513675 0.018379 -0.010232 0.007011 -0.014461 0.016269 0.005445 0.005228 -0.001134 0.014035
-0.071169 0.002866 -0.001387 -0.002450 -0.000161 -0.111594 -0.000498 0.000308 0.000805 -0.000161
-0.000047 -0.002919 -0.013445 -0.010872 -0.313286 -0.006219 -0.000180 -0.000046 -0.000144 -0.121113
-0.001659 -0.000302 -0.000494 -0.000144 0.000040 0.000781 0.001320 0.003592 0.001014 0.003111
Occupation number threshold for canonical orbitals: 1.999000 (occupied), 0.001000 (virtual)
Number of pseudo-canonical orbitals per symmetry: 27
Number of active natural orbitals per symmetry: 15
NATURAL CHARGE ORBITALS
=======================
Orb Occ Energy Coefficients
1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz
3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz
5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz
7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz
9 1s 10 1s 11 1s 12 1s 13 1s 13 1s 13 2px 13 2py 13 2pz 14 1s
14 1s 14 2px 14 2py 14 2pz 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s
1.1 2.00000 -11.294029 0.701974 0.023980 0.002080 -0.000355 0.000000 0.001240 -0.004769 0.002036 0.002428 0.000000
-0.000972 0.004780 0.001014 -0.002942 -0.000000 -0.701974 -0.023980 0.002080 -0.000355 -0.000000
-0.001240 0.004769 0.002036 0.002428 0.000000 0.000972 -0.004780 0.001014 -0.002942 0.000000
-0.014369 -0.008069 -0.003681 0.000969 0.000000 0.014369 0.008069 -0.003681 0.000969 -0.000000
0.000236 -0.000236 0.000286 -0.000286 0.000214 0.000912 -0.000856 -0.000870 0.000000 -0.000214
-0.000912 -0.000856 -0.000870 -0.000000 -0.000413 0.000413 -0.000514 0.000514 -0.000788 0.000788
2.1 2.00000 -11.293828 0.702089 0.023527 0.002073 -0.000365 -0.000000 0.000719 -0.004647 0.001869 0.002509 -0.000000
0.000568 -0.004721 -0.000805 0.002942 -0.000000 0.702089 0.023527 -0.002073 0.000365 -0.000000
0.000719 -0.004647 -0.001869 -0.002509 -0.000000 0.000568 -0.004721 0.000805 -0.002942 -0.000000
-0.015777 -0.008475 -0.004006 0.000981 -0.000000 -0.015777 -0.008475 0.004006 -0.000981 -0.000000
0.000257 0.000257 0.000321 0.000321 0.000195 0.000943 -0.000763 -0.000879 -0.000000 0.000195
0.000943 0.000763 0.000879 -0.000000 -0.000402 -0.000402 0.000439 0.000439 0.000857 0.000857
3.1 2.00000 -11.258129 0.000539 0.003157 0.001642 0.003089 -0.000000 -0.662319 -0.022219 0.000694 0.000735 -0.000000
-0.232017 -0.003589 -0.002643 0.000734 0.000000 -0.000539 -0.003157 0.001642 0.003089 0.000000
0.662319 0.022219 0.000694 0.000735 0.000000 0.232017 0.003589 -0.002643 0.000734 -0.000000
0.000726 -0.000059 -0.000003 0.000067 -0.000000 -0.000726 0.000059 -0.000003 0.000067 0.000000
-0.001417 0.001417 0.004296 -0.004296 -0.000031 0.000027 -0.000006 0.000049 -0.000000 0.000031
-0.000027 -0.000006 0.000049 0.000000 0.000030 -0.000030 0.000020 -0.000020 -0.000036 0.000036
4.1 2.00000 -11.258017 -0.000079 -0.005694 -0.002359 -0.001609 0.000000 0.684197 0.023475 -0.000472 -0.000539 0.000000
0.156182 0.000975 0.002971 -0.000620 0.000000 -0.000079 -0.005694 0.002359 0.001609 0.000000
0.684197 0.023475 0.000472 0.000539 0.000000 0.156182 0.000975 -0.002971 0.000620 0.000000
-0.001185 0.000051 -0.000052 -0.000042 0.000000 -0.001185 0.000051 0.000052 0.000042 0.000000
-0.001050 -0.001050 -0.004565 -0.004565 -0.000084 -0.000067 -0.000105 -0.000004 0.000000 -0.000084
-0.000067 0.000105 0.000004 0.000000 -0.000061 -0.000061 -0.000006 -0.000006 0.000045 0.000045
5.1 2.00000 -11.257568 0.000644 0.006569 0.001708 -0.001998 0.000000 -0.231518 -0.013133 -0.002924 0.000971 0.000000
0.662143 0.025565 -0.001621 -0.000622 0.000000 -0.000644 -0.006569 0.001708 -0.001998 0.000000
0.231518 0.013133 -0.002924 0.000971 0.000000 -0.662143 -0.025565 -0.001621 -0.000622 0.000000
0.001576 -0.000118 -0.000039 0.000044 0.000000 -0.001576 0.000118 -0.000039 0.000044 0.000000
0.004402 -0.004402 0.001618 -0.001618 0.000041 0.000039 0.000175 -0.000024 0.000000 -0.000041
-0.000039 0.000175 -0.000024 0.000000 0.000061 -0.000061 -0.000003 0.000003 0.000207 -0.000207
6.1 2.00000 -11.257535 0.000109 -0.003584 -0.000575 0.003438 -0.000000 -0.155593 -0.010201 -0.003085 0.000850 -0.000000
0.684060 0.025587 -0.001163 -0.000470 -0.000000 0.000109 -0.003584 0.000575 -0.003438 -0.000000
-0.155593 -0.010201 0.003085 -0.000850 -0.000000 0.684060 0.025587 0.001163 0.000470 -0.000000
-0.000607 0.000049 -0.000037 -0.000050 -0.000000 -0.000607 0.000049 0.000037 0.000050 -0.000000
-0.004590 -0.004590 0.001033 0.001033 0.000047 -0.000022 -0.000136 0.000048 -0.000000 0.000047
-0.000022 0.000136 -0.000048 -0.000000 -0.000041 -0.000041 -0.000014 -0.000014 0.000196 0.000196
7.1 2.00000 -11.227542 -0.018911 0.007859 -0.006615 0.001429 0.000000 -0.001116 -0.000027 0.000460 -0.000450 0.000000
-0.000897 -0.000168 -0.000662 0.000026 0.000000 -0.018911 0.007859 0.006615 -0.001429 0.000000
-0.001116 -0.000027 -0.000460 0.000450 0.000000 -0.000897 -0.000168 0.000662 -0.000026 0.000000
-0.703268 -0.018214 0.001995 0.000058 0.000000 -0.703268 -0.018214 -0.001995 -0.000058 0.000000
-0.000475 -0.000475 -0.000589 -0.000589 0.031210 0.007960 0.004052 0.004323 0.000000 0.031210
0.007960 -0.004052 -0.004323 0.000000 0.005712 0.005712 -0.000534 -0.000534 -0.001156 -0.001156
8.1 2.00000 -11.227421 -0.017306 0.007640 -0.006538 0.001404 -0.000000 -0.001169 -0.000684 -0.000220 -0.000216 0.000000
0.001166 0.000818 0.000065 -0.000023 0.000000 0.017306 -0.007640 -0.006538 0.001404 -0.000000
0.001169 0.000684 -0.000220 -0.000216 -0.000000 -0.001166 -0.000818 0.000065 -0.000023 -0.000000
-0.703347 -0.018028 0.001567 -0.000028 -0.000000 0.703347 0.018028 0.001567 -0.000028 -0.000000
-0.000318 0.000318 -0.000343 0.000343 0.031897 0.007940 0.004480 0.004547 -0.000000 -0.031897
-0.007940 0.004480 0.004547 -0.000000 0.005854 -0.005854 0.000848 -0.000848 0.001233 -0.001233
9.1 2.00000 -11.203614 -0.000352 -0.000383 0.000240 0.000402 -0.000000 -0.000065 0.000112 -0.000610 -0.000210 -0.000000
-0.000047 0.000532 0.000563 -0.000074 -0.000000 0.000352 0.000383 0.000240 0.000402 -0.000000
0.000065 -0.000112 -0.000610 -0.000210 -0.000000 0.000047 -0.000532 0.000563 -0.000074 -0.000000
-0.034190 0.007366 -0.004362 -0.004929 -0.000000 0.034190 -0.007366 -0.004362 -0.004929 -0.000000
-0.000496 0.000496 0.000028 -0.000028 -0.704285 -0.014964 -0.000150 -0.001708 0.000000 0.704285
0.014964 -0.000150 -0.001708 -0.000000 -0.000168 0.000168 -0.007257 0.007257 -0.008396 0.008396
10.1 2.00000 -11.203612 0.000403 0.000479 -0.000104 -0.000365 -0.000000 0.000294 -0.000625 0.000025 0.000388 -0.000000
-0.000198 0.000736 0.000349 -0.000089 -0.000000 0.000403 0.000479 0.000104 0.000365 -0.000000
0.000294 -0.000625 -0.000025 -0.000388 0.000000 -0.000198 0.000736 -0.000349 0.000089 -0.000000
0.033500 -0.007395 0.004238 0.004926 -0.000000 0.033500 -0.007395 -0.004238 -0.004926 0.000000
0.000363 0.000363 0.000069 0.000069 0.704313 0.014983 0.000256 0.001740 -0.000000 0.704313
0.014983 -0.000256 -0.001740 0.000000 0.000197 0.000197 -0.007348 -0.007348 -0.008401 -0.008401
11.1 1.99987 -1.277769 -0.081810 0.204783 0.122679 -0.025434 0.000000 -0.108723 0.280906 0.031472 -0.061512 0.000000
-0.108718 0.280034 -0.051880 -0.045582 0.000000 -0.081810 0.204783 -0.122679 0.025434 0.000000
-0.108723 0.280906 -0.031472 0.061512 -0.000000 -0.108718 0.280034 0.051880 0.045582 -0.000000
0.019460 -0.062545 0.007055 -0.003172 0.000000 0.019460 -0.062545 -0.007055 0.003172 0.000000
0.050285 0.050285 0.048925 0.048925 -0.002734 0.013199 -0.019481 -0.028225 -0.000000 -0.002734
0.013199 0.019481 0.028225 0.000000 -0.022110 -0.022110 0.012204 0.012204 0.023446 0.023446
12.1 1.99998 -1.164151 -0.003656 0.010010 -0.024635 -0.137305 -0.000000 0.124209 -0.339956 -0.068867 0.009506 0.000000
0.129081 -0.353484 0.061849 -0.012458 0.000000 0.003656 -0.010010 -0.024635 -0.137305 0.000000
-0.124209 0.339956 -0.068867 0.009506 0.000000 -0.129081 0.353484 0.061849 -0.012458 0.000000
0.001702 -0.005666 0.000553 -0.014753 -0.000000 -0.001702 0.005666 0.000553 -0.014753 0.000000
0.087587 -0.087587 -0.081688 0.081688 -0.001529 0.001741 0.007052 -0.002928 -0.000000 0.001529
-0.001741 0.007052 -0.002928 -0.000000 -0.007975 0.007975 0.003281 -0.003281 -0.002887 0.002887
13.1 1.99975 -1.111007 -0.126421 0.345838 0.140470 -0.024200 -0.000000 -0.087068 0.245478 -0.106779 -0.053950 -0.000000
0.077564 -0.218384 -0.085267 0.092531 -0.000000 0.126421 -0.345838 0.140470 -0.024200 -0.000000
0.087068 -0.245478 -0.106779 -0.053950 0.000000 -0.077564 0.218384 -0.085267 0.092531 0.000000
0.028736 -0.099979 0.048629 -0.010168 -0.000000 -0.028736 0.099979 0.048629 -0.010168 -0.000000
0.063483 -0.063483 0.066910 -0.066910 -0.003871 0.020747 -0.038174 -0.064389 -0.000000 0.003871
-0.020747 -0.038174 -0.064389 -0.000000 -0.047279 0.047279 -0.022681 0.022681 -0.049734 0.049734
14.1 1.99995 -0.986504 0.004417 -0.014621 0.057453 0.241178 -0.000000 -0.098325 0.292103 -0.122809 0.017444 0.000000
0.093363 -0.278287 -0.139863 0.034337 0.000000 0.004417 -0.014621 -0.057453 -0.241178 -0.000000
-0.098325 0.292103 0.122809 -0.017444 -0.000000 0.093363 -0.278287 0.139863 -0.034337 -0.000000
-0.005136 0.017073 -0.007378 0.062475 -0.000000 -0.005136 0.017073 0.007378 -0.062475 0.000000
-0.131171 -0.131171 0.128261 0.128261 0.003105 -0.001439 -0.035096 0.010510 -0.000000 0.003105
-0.001439 0.035096 -0.010510 0.000000 0.037802 0.037802 0.020765 0.020765 -0.011557 -0.011557
15.1 1.99978 -0.925855 0.094007 -0.283675 -0.093021 0.006173 0.000000 -0.043597 0.137239 0.158913 0.180875 -0.000000
-0.056048 0.176859 -0.063394 0.223181 -0.000000 0.094007 -0.283675 0.093021 -0.006173 -0.000000
-0.043597 0.137239 -0.158913 -0.180875 0.000000 -0.056048 0.176859 0.063394 -0.223181 0.000000
-0.032992 0.106185 -0.072482 0.034288 -0.000000 -0.032992 0.106185 0.072482 -0.034288 0.000000
0.133852 0.133852 0.117287 0.117287 0.002095 -0.018474 0.032293 0.073712 0.000000 0.002095
-0.018474 -0.032293 -0.073712 0.000000 0.075017 0.075017 -0.016237 -0.016237 -0.051118 -0.051118
16.1 1.99974 -0.841445 0.034926 -0.111785 0.143719 -0.062652 0.000000 0.012802 -0.050242 0.147428 -0.151096 -0.000000
-0.013285 0.035129 -0.161948 -0.099836 -0.000000 0.034926 -0.111785 -0.143719 0.062652 0.000000
0.012802 -0.050242 -0.147428 0.151096 0.000000 -0.013285 0.035129 0.161948 0.099836 0.000000
-0.031084 0.105588 -0.190109 0.075822 0.000000 -0.031084 0.105588 0.190109 -0.075822 0.000000
-0.115319 -0.115319 -0.138153 -0.138153 -0.000996 -0.010514 -0.033952 0.194138 -0.000000 -0.000996
-0.010514 0.033952 -0.194138 -0.000000 0.123298 0.123298 0.052479 0.052479 -0.148578 -0.148578
17.1 1.99976 -0.822891 0.011021 -0.041602 0.131929 0.168404 0.000000 -0.008280 0.028684 -0.212780 -0.017728 -0.000000
0.031856 -0.104866 0.148994 -0.101171 -0.000000 -0.011021 0.041602 0.131929 0.168404 0.000000
0.008280 -0.028684 -0.212780 -0.017728 0.000000 -0.031856 0.104866 0.148994 -0.101171 0.000000
-0.025364 0.077184 -0.109513 0.221391 0.000000 0.025364 -0.077184 -0.109513 0.221391 0.000000
0.023505 -0.023505 0.051243 -0.051243 0.002199 -0.004325 -0.142698 0.097985 0.000000 -0.002199
0.004325 -0.142698 0.097985 0.000000 0.190104 -0.190104 -0.110713 0.110713 0.078578 -0.078578
18.1 1.99981 -0.778409 0.058193 -0.200449 -0.007281 -0.172307 0.000000 -0.047070 0.163572 0.111417 0.229602 -0.000000
0.046386 -0.162705 -0.211989 -0.034641 -0.000000 -0.058193 0.200449 -0.007281 -0.172307 0.000000
0.047070 -0.163572 0.111417 0.229602 0.000000 -0.046386 0.162705 -0.211989 -0.034641 0.000000
-0.023142 0.066750 -0.151863 0.011616 0.000000 0.023142 -0.066750 -0.151863 0.011616 -0.000000
0.188472 -0.188472 0.208392 -0.208392 -0.001964 -0.014086 0.036954 0.125768 0.000000 0.001964
0.014086 0.036954 0.125768 -0.000000 0.078998 -0.078998 0.005099 -0.005099 0.080604 -0.080604
19.1 1.99977 -0.771882 -0.034655 0.119597 0.146585 -0.205967 0.000000 0.015271 -0.055003 0.089233 -0.045558 -0.000000
-0.004872 0.022540 0.029454 0.296691 -0.000000 0.034655 -0.119597 0.146585 -0.205967 0.000000
-0.015271 0.055003 0.089233 -0.045558 0.000000 0.004872 -0.022540 0.029454 0.296691 0.000000
-0.002375 0.001996 -0.137696 -0.022260 0.000000 0.002375 -0.001996 -0.137696 -0.022260 0.000000
-0.210409 0.210409 -0.074806 0.074806 -0.007119 0.011937 -0.070568 0.194620 0.000000 0.007119
-0.011937 -0.070568 0.194620 0.000000 0.011952 -0.011952 -0.096680 0.096680 0.160879 -0.160879
20.1 1.99962 -0.745981 -0.028958 0.088969 0.050624 0.013804 -0.000000 0.026960 -0.090683 -0.157191 0.008431 0.000000
-0.016513 0.064501 0.215468 0.022267 0.000000 -0.028958 0.088969 -0.050624 -0.013804 -0.000000
0.026960 -0.090683 0.157191 -0.008431 -0.000000 -0.016513 0.064501 -0.215468 -0.022267 -0.000000
-0.011892 0.025945 -0.013756 0.292019 0.000000 -0.011892 0.025945 0.013756 -0.292019 -0.000000
0.151030 0.151030 0.014556 0.014556 0.000602 0.003462 -0.237597 -0.012686 0.000000 0.000602
0.003462 0.237597 0.012686 -0.000000 0.220533 0.220533 0.169052 0.169052 0.003223 0.003223
21.1 1.99995 -0.733787 -0.004196 0.014975 0.098449 0.049286 0.000000 -0.017591 0.052324 0.165024 -0.323051 -0.000000
-0.015070 0.046913 -0.243245 -0.144701 -0.000000 0.004196 -0.014975 0.098449 0.049286 0.000000
0.017591 -0.052324 0.165024 -0.323051 0.000000 0.015070 -0.046913 -0.243245 -0.144701 0.000000
-0.006596 0.019489 -0.081027 0.025657 -0.000000 0.006596 -0.019489 -0.081027 0.025657 0.000000
0.190028 -0.190028 -0.257599 0.257599 -0.001357 -0.004326 -0.012460 0.074228 -0.000000 0.001357
0.004326 -0.012460 0.074228 0.000000 0.039104 -0.039104 -0.023556 0.023556 0.046367 -0.046367
22.1 1.99958 -0.692595 -0.022509 0.079018 0.024536 -0.128542 0.000000 -0.006168 0.030669 -0.149757 0.175658 -0.000000
0.006094 -0.021004 0.156065 -0.101259 -0.000000 -0.022509 0.079018 -0.024536 0.128542 0.000000
-0.006168 0.030669 0.149757 -0.175658 0.000000 0.006094 -0.021004 -0.156065 0.101259 0.000000
0.014271 -0.070084 -0.092155 -0.187764 0.000000 0.014271 -0.070084 0.092155 0.187764 -0.000000
-0.018280 -0.018280 0.191150 0.191150 -0.013041 0.028528 -0.064445 0.275406 0.000000 -0.013041
0.028528 0.064445 -0.275406 -0.000000 -0.153374 -0.153374 0.132670 0.132670 -0.229295 -0.229295
23.1 1.99943 -0.687902 0.014576 -0.048247 0.109482 0.136212 -0.000000 -0.022185 0.080322 -0.173710 -0.042564 0.000000
0.009623 -0.031078 0.110113 -0.121206 0.000000 -0.014576 0.048247 0.109482 0.136212 -0.000000
0.022185 -0.080322 -0.173710 -0.042564 -0.000000 -0.009623 0.031078 0.110113 -0.121206 -0.000000
0.012997 -0.048115 -0.133567 -0.300105 -0.000000 -0.012997 0.048115 -0.133567 -0.300105 -0.000000
0.023588 -0.023588 0.039032 -0.039032 -0.005926 0.008369 0.186649 0.218813 -0.000000 0.005926
-0.008369 0.186649 0.218813 -0.000000 -0.225775 0.225775 0.085893 -0.085893 0.155490 -0.155490
24.1 1.99916 -0.643139 0.014544 -0.061064 0.229673 -0.045628 -0.000000 -0.006491 0.022267 -0.024693 -0.061193 -0.000000
0.006428 -0.020839 0.054138 0.100000 -0.000000 -0.014544 0.061064 0.229673 -0.045628 -0.000000
0.006491 -0.022267 -0.024693 -0.061193 -0.000000 -0.006428 0.020839 0.054138 0.100000 -0.000000
-0.024768 0.090817 -0.201577 0.094720 -0.000000 0.024768 -0.090817 -0.201577 0.094720 -0.000000
-0.061914 0.061914 -0.025072 0.025072 0.011743 -0.044198 0.297198 -0.134570 -0.000000 -0.011743
0.044198 0.297198 -0.134570 -0.000000 0.187661 -0.187661 0.300850 -0.300850 -0.164139 0.164139
25.1 1.99927 -0.638770 0.009730 -0.052496 0.217153 -0.095600 0.000000 -0.001670 0.010348 -0.171482 0.054924 0.000000
0.008267 -0.029503 0.153118 -0.115040 0.000000 0.009730 -0.052496 -0.217153 0.095600 0.000000
-0.001670 0.010348 0.171482 -0.054924 -0.000000 0.008267 -0.029503 -0.153118 0.115040 -0.000000
-0.029333 0.087300 -0.248700 0.044425 0.000000 -0.029333 0.087300 0.248700 -0.044425 0.000000
0.025251 0.025251 0.122082 0.122082 0.006820 -0.037616 0.289674 -0.035960 0.000000 0.006820
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Natural orbitals saved to record 2200.2 (Orbital set 3)
Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980):
Closed: 32
Active: 5
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 0.67 700 1000 520 2200
GEOM BASIS MCVARS UHF
PROGRAMS * TOTAL UHF INT
CPU TIMES * 2.28 0.64 1.53
REAL TIME * 3.16 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
PROGRAM * MATROP
Overlap matrix loaded to S
MATRIX S
SYMMETRY BLOCK 1.1
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**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 0.67 700 1000 520 2200
GEOM BASIS MCVARS UHF
PROGRAMS * TOTAL MATROP UHF INT
CPU TIMES * 2.29 0.00 0.64 1.53
REAL TIME * 3.20 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
UHF-SCF
-379.58456943
**********************************************************************************************************************************
Variable memory released
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