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|
Primary working directories : /lustre/scratch/tmp/pbs.6489186.nova
Secondary working directories : /lustre/scratch/tmp/pbs.6489186.nova
Wavefunction directory : /home/langner/wfu/
Main file repository : /lustre/scratch/tmp/pbs.6489186.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
wn720 1
Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,divinylbenzene geom opt
gprint,basis,orbital
gthresh,thrgrad=0.0002
basis=sto-3g
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
optg,procedure=rundft
rundft={ks,b3lyp}
ks,b3lyp;
orbprint,9999
pop
Variables initialized (774), CPU time= 0.00 sec
Commands initialized (547), CPU time= 0.01 sec, 516 directives.
Default parameters read. Elapsed time= 1.00 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 geom opt
Linux-2.6.18-348.3.1.el5/wn720(x86_64) 64 bit serial version DATE: 21-Mar-14 TIME: 06:14:03
**********************************************************************************************************************************
SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 2.00D-04 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = STO-3G
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
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
Geometry optimization using procedure=RUNDFT
Running procedure=RUNDFT
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: 0.07 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 * 1.56 1.45
REAL TIME * 3.39 SEC
DISK USED * 27.04 MB
**********************************************************************************************************************************
Density functional group B3LYP=B88+DIRAC+LYP+VWN5
Functional: B88(Automatically generated (new) B88) Gradient terms: 1
Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0
Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1
Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0
Use grid at 1800.2
Exact exchange will be calculated, factor: 0.2000
Functional: B88 Factor: 0.7200
Functional: DIRAC Factor: 0.0800
Functional: LYP Factor: 0.8100
Functional: VWN5 Factor: 0.1900
Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 91888 points in CPU time 1.2
Computed new grid on record 1800.1 in CPU time 1.7
52784 words reserved for DFT integration
PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Use fine grid record 1800.2 for energy threshold 1.0D-06
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 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -381.96656139 1259.529047 0.00000 -0.00000 -0.00000 0 start
2 0.000D+00 0.656D-02 -381.95836721 1245.632802 -0.00000 0.00000 -0.00000 1 diag
3 0.252D-01 0.750D-02 -382.02203600 1251.237443 0.00000 -0.00000 -0.00000 2 diag
4 0.158D-01 0.258D-02 -382.02929746 1251.512817 0.00000 -0.00000 -0.00000 3 diag
5 0.437D-02 0.257D-03 -382.02935749 1251.511651 -0.00000 -0.00000 -0.00000 4 diag
6 0.506D-03 0.101D-03 -382.02936828 1251.515238 -0.00000 0.00000 -0.00000 5 diag
7 0.183D-03 0.266D-04 -382.02936904 1251.516057 0.00000 0.00000 -0.00000 6 diag
8 0.458D-04 0.337D-05 -382.02936906 1251.515988 -0.00000 0.00000 -0.00000 7 diag
9 0.669D-05 0.466D-06 -382.02936906 1251.516127 0.00000 -0.00000 -0.00000 8 diag
10 0.949D-06 0.577D-07 -382.02936906 1251.516149 -0.00000 0.00000 -0.00000 0 orth
Final occupancy: 35
!RKS STATE 1.1 Energy -382.029369060168
Nuclear energy 452.43141868
One-electron energy -1413.64537534
Two-electron energy 625.75807428
SCF exchange energy -55.35160968 Factor= 0.2000
Density functional -46.57348668 B88=-55.36387036 DIRAC=-49.85164071 LYP= -2.31135135 VWN5= -4.47986403
Virial quotient -1.01579989
!RKS STATE 1.1 Dipole moment -0.00000000 0.00000000 -0.00000000
Dipole moment /Debye -0.00000000 0.00000000 -0.00000000
ELECTRON ORBITALS
=================
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 2 -10.0114 -42.4570 0.699174 0.032194 0.000491 -0.000019 -0.000000 -0.019100 -0.007820 0.002746 0.003446 0.000000
0.019663 0.007786 0.001212 -0.004222 -0.000000 -0.699174 -0.032194 0.000491 -0.000019 0.000000
0.019100 0.007820 0.002746 0.003446 -0.000000 -0.019663 -0.007786 0.001212 -0.004222 0.000000
-0.028113 -0.007345 -0.004144 0.001003 0.000000 0.028113 0.007345 -0.004144 0.001003 -0.000000
0.000359 -0.000359 0.000353 -0.000353 -0.000390 0.000515 0.000179 0.000154 -0.000000 0.000390
-0.000515 0.000179 0.000154 0.000000 0.000350 -0.000350 0.000096 -0.000096 0.000110 -0.000110
2.1 2 -10.0113 -42.4569 0.699169 0.031991 0.000210 0.000044 0.000000 -0.019588 -0.006994 0.003117 0.003233 0.000000
-0.019951 -0.006948 -0.001643 0.004139 -0.000000 0.699169 0.031991 -0.000210 -0.000044 -0.000000
-0.019588 -0.006994 -0.003117 -0.003233 0.000000 -0.019951 -0.006948 0.001643 -0.004139 -0.000000
-0.028525 -0.007423 -0.004186 0.001015 -0.000000 -0.028525 -0.007423 0.004186 -0.001015 0.000000
0.000245 0.000245 0.000234 0.000234 -0.000374 0.000520 0.000188 0.000157 0.000000 -0.000374
0.000520 -0.000188 -0.000157 -0.000000 0.000360 0.000360 -0.000095 -0.000095 -0.000097 -0.000097
3.1 2 -10.0006 -40.1364 0.028819 -0.004718 0.004308 -0.000810 -0.000000 -0.006730 -0.000381 0.000049 0.000105 0.000000
0.005140 0.000288 -0.000032 -0.000103 0.000000 -0.028819 0.004718 0.004308 -0.000810 -0.000000
0.006730 0.000381 0.000049 0.000105 0.000000 -0.005140 -0.000288 -0.000032 -0.000103 -0.000000
0.699788 0.031341 -0.000611 -0.001341 0.000000 -0.699787 -0.031341 -0.000611 -0.001341 -0.000000
-0.000038 0.000038 0.000011 -0.000011 -0.007162 -0.007662 -0.003188 -0.003433 0.000000 0.007162
0.007662 -0.003188 -0.003433 0.000000 -0.006354 0.006354 -0.000119 0.000119 -0.000210 0.000210
4.1 2 -10.0006 -40.1367 0.029077 -0.004659 0.004279 -0.000802 0.000000 -0.009445 -0.000459 0.000080 0.000174 0.000000
-0.007674 -0.000340 0.000020 0.000176 -0.000000 0.029077 -0.004659 -0.004279 0.000802 0.000000
-0.009445 -0.000459 -0.000080 -0.000174 -0.000000 -0.007674 -0.000340 -0.000020 -0.000176 -0.000000
0.699723 0.031320 -0.000623 -0.001338 0.000000 0.699723 0.031320 0.000623 0.001338 -0.000000
-0.000037 -0.000037 0.000014 0.000014 -0.007154 -0.007659 -0.003186 -0.003433 -0.000000 -0.007154
-0.007659 0.003186 0.003433 0.000000 -0.006352 -0.006352 0.000119 0.000119 0.000210 0.000210
5.1 2 -9.9984 -41.5770 0.002282 -0.000494 0.000836 0.005259 0.000000 -0.459295 -0.025156 -0.003519 0.001108 0.000000
0.528220 0.027540 -0.003322 0.000166 -0.000000 0.002282 -0.000494 -0.000836 -0.005259 -0.000000
-0.459295 -0.025156 0.003519 -0.001108 0.000000 0.528220 0.027540 0.003322 -0.000166 0.000000
-0.000512 -0.000003 -0.000034 -0.000117 -0.000000 -0.000512 -0.000003 0.000034 0.000117 0.000000
-0.004911 -0.004911 0.004253 0.004253 -0.000926 -0.000114 -0.000065 0.000056 0.000000 -0.000926
-0.000114 0.000065 -0.000056 -0.000000 -0.000003 -0.000003 -0.000016 -0.000016 0.000223 0.000223
6.1 2 -9.9984 -41.5804 -0.029084 0.008207 0.003132 -0.001071 0.000000 -0.452469 -0.025083 -0.003683 0.001261 -0.000000
0.533303 0.027900 -0.003469 0.000030 -0.000000 0.029084 -0.008207 0.003132 -0.001071 0.000000
0.452469 0.025083 -0.003683 0.001261 0.000000 -0.533303 -0.027900 -0.003469 0.000030 -0.000000
-0.007164 -0.000481 0.000053 0.000077 -0.000000 0.007164 0.000481 0.000053 0.000077 -0.000000
0.004971 -0.004971 0.004227 -0.004227 0.001691 0.000307 0.000186 -0.000016 0.000000 -0.001691
-0.000307 0.000186 -0.000016 -0.000000 0.000116 -0.000116 -0.000023 0.000023 0.000225 -0.000225
7.1 2 -9.9978 -41.5546 0.002024 -0.000706 -0.001275 -0.005051 -0.000000 0.534304 0.019377 -0.002436 -0.000115 0.000000
0.453643 0.015024 0.002822 -0.001031 0.000000 -0.002024 0.000706 -0.001275 -0.005051 -0.000000
-0.534304 -0.019377 -0.002436 -0.000115 0.000000 -0.453643 -0.015024 0.002822 -0.001031 -0.000000
0.001750 0.000069 -0.000011 0.000013 -0.000000 -0.001750 -0.000069 -0.000011 0.000013 -0.000000
0.003978 -0.003978 -0.004706 0.004706 0.000977 0.000067 0.000068 -0.000074 0.000000 -0.000977
-0.000067 0.000068 -0.000074 0.000000 -0.000026 0.000026 -0.000024 0.000024 0.000156 -0.000156
8.1 2 -9.9976 -41.5578 0.029785 -0.007523 -0.003077 0.000243 0.000000 0.528453 0.018950 -0.002483 0.000232 0.000000
0.459575 0.015279 0.002877 -0.000756 -0.000000 0.029785 -0.007523 0.003077 -0.000243 0.000000
0.528453 0.018950 0.002483 -0.000232 -0.000000 0.459575 0.015279 -0.002877 0.000756 0.000000
0.011037 0.000506 -0.000191 -0.000063 -0.000000 0.011037 0.000506 0.000191 0.000063 0.000000
-0.004202 -0.004202 -0.004821 -0.004821 -0.002047 -0.000375 -0.000239 -0.000010 0.000000 -0.002047
-0.000375 0.000239 0.000010 -0.000000 -0.000180 -0.000180 -0.000028 -0.000028 0.000169 0.000169
9.1 2 -9.9841 -38.2502 0.000784 0.000224 -0.000017 0.000085 -0.000000 0.000277 0.000002 0.000138 0.000016 0.000000
-0.001911 0.000006 0.000235 -0.000015 -0.000000 -0.000784 -0.000224 -0.000017 0.000085 -0.000000
-0.000277 -0.000002 0.000138 0.000016 0.000000 0.001911 -0.000006 0.000235 -0.000015 -0.000000
0.008021 -0.007102 0.003029 0.003515 0.000000 -0.008021 0.007102 0.003029 0.003515 -0.000000
0.000133 -0.000133 -0.000016 0.000016 0.700474 0.030958 0.000879 0.001682 -0.000000 -0.700473
-0.030958 0.000879 0.001682 0.000000 0.000132 -0.000132 0.006454 -0.006454 0.006198 -0.006198
10.1 2 -9.9841 -38.2502 0.000793 0.000223 -0.000014 0.000082 -0.000000 0.000856 -0.000137 0.000020 0.000048 -0.000000
0.002010 -0.000030 -0.000215 0.000009 -0.000000 0.000793 0.000223 0.000014 -0.000082 0.000000
0.000856 -0.000137 -0.000020 -0.000048 -0.000000 0.002010 -0.000030 0.000215 -0.000009 0.000000
0.008030 -0.007101 0.003028 0.003514 -0.000000 0.008030 -0.007101 -0.003028 -0.003514 0.000000
0.000133 0.000133 -0.000024 -0.000024 0.700473 0.030957 0.000878 0.001682 0.000000 0.700473
0.030957 -0.000878 -0.001682 -0.000000 0.000131 0.000131 -0.006454 -0.006454 -0.006198 -0.006198
11.1 2 -0.8077 -18.9317 -0.109800 0.276505 0.029201 -0.006644 -0.000000 -0.093110 0.234575 0.009574 -0.052068 -0.000000
-0.093915 0.236868 -0.027167 -0.044891 -0.000000 -0.109800 0.276505 -0.029201 0.006644 0.000000
-0.093110 0.234575 -0.009574 0.052068 0.000000 -0.093915 0.236868 0.027167 0.044891 -0.000000
-0.058945 0.149036 0.031535 -0.020324 0.000000 -0.058945 0.149036 -0.031535 0.020324 0.000000
0.044527 0.044527 0.042483 0.042483 -0.031867 0.079829 0.023392 0.018117 0.000000 -0.031867
0.079829 -0.023392 -0.018117 -0.000000 0.028746 0.028746 0.014209 0.014209 0.018793 0.018793
12.1 2 -0.7606 -17.5943 -0.103499 0.268105 -0.042264 0.000857 0.000000 -0.034071 0.088599 -0.057144 -0.025177 -0.000000
0.044316 -0.115430 -0.043556 0.043884 0.000000 0.103499 -0.268105 -0.042264 0.000857 0.000000
0.034071 -0.088599 -0.057144 -0.025177 0.000000 -0.044316 0.115430 -0.043556 0.043884 -0.000000
-0.114960 0.294673 0.016366 -0.043452 -0.000000 0.114960 -0.294673 0.016366 -0.043452 -0.000000
0.032176 -0.032176 0.022450 -0.022450 -0.080856 0.207133 0.046501 0.045002 -0.000000 0.080856
-0.207133 0.046501 0.045002 0.000000 0.063789 -0.063789 -0.044076 0.044076 -0.048591 0.048591
13.1 2 -0.7181 -16.6944 0.000755 -0.001140 -0.107081 0.009301 -0.000000 0.056178 -0.146607 -0.036768 0.021213 0.000000
0.047915 -0.125077 0.054108 0.003503 0.000000 0.000755 -0.001140 0.107081 -0.009301 -0.000000
0.056178 -0.146607 0.036768 -0.021213 -0.000000 0.047915 -0.125077 -0.054108 -0.003503 -0.000000
-0.115452 0.300452 -0.050803 -0.052762 0.000000 -0.115452 0.300452 0.050803 0.052762 0.000000
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0.031303 0.203579 -0.104718 0.000000 -0.144174 0.144174 0.180568 -0.180568 -0.081100 0.081100
22.1 2 -0.4055 -15.7147 0.065859 -0.222550 -0.115401 0.090568 0.000000 -0.029151 0.102070 -0.028341 0.153028 -0.000000
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0.042586 0.102147 -0.129523 0.000000 0.080950 -0.080950 0.128622 -0.128622 -0.130128 0.130128
23.1 2 -0.4002 -16.4154 0.032461 -0.108115 0.027596 -0.241747 -0.000000 -0.029896 0.103095 0.141152 0.184785 -0.000000
0.037512 -0.127799 -0.163664 0.103228 0.000000 -0.032461 0.108115 0.027596 -0.241747 -0.000000
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0.069397 0.071670 0.217451 0.000000 -0.003489 0.003489 0.020033 -0.020033 0.179998 -0.179998
24.1 2 -0.3787 -15.0445 0.020840 -0.069454 -0.020562 -0.045113 -0.000000 -0.026863 0.092486 0.097683 0.028531 -0.000000
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0.003195 -0.289256 -0.121469 -0.000000 -0.180190 -0.180190 -0.196410 -0.196410 -0.077542 -0.077542
25.1 2 -0.3668 -16.6470 0.002624 -0.009555 -0.087499 -0.051191 0.000000 0.029618 -0.094400 -0.160619 0.303162 -0.000000
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26.1 2 -0.3527 -14.3735 -0.032909 0.116900 -0.036986 -0.068788 0.000000 0.001866 0.001719 -0.133816 0.132410 0.000000
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0.026986 0.026986 0.140871 0.140871 -0.004230 0.010459 -0.163264 0.254955 0.000000 -0.004230
0.010459 0.163264 -0.254955 0.000000 -0.182396 -0.182396 0.223438 0.223438 -0.252724 -0.252724
27.1 2 -0.3370 -16.1043 -0.007870 0.027137 -0.043994 -0.198415 0.000000 0.015918 -0.059298 0.215709 0.045833 -0.000000
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0.004609 0.000123 0.075489 0.280872 -0.000000 -0.004609 -0.000123 0.075489 0.280872 -0.000000
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0.048928 -0.168402 -0.195969 0.000000 0.235661 -0.235661 -0.066823 0.066823 -0.136035 0.136035
28.1 2 -0.3225 -17.3084 0.000000 -0.000000 -0.000000 0.000000 0.338920 -0.000000 0.000000 0.000000 -0.000000 0.286854
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29.1 2 -0.3088 -15.2607 0.011207 -0.043987 0.287864 -0.037676 -0.000000 -0.012329 0.042049 -0.057489 -0.086421 -0.000000
0.012166 -0.039306 0.084998 0.117103 0.000000 -0.011207 0.043987 0.287864 -0.037676 -0.000000
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30.1 2 -0.2852 -16.5359 0.006085 -0.030139 0.225064 -0.183018 0.000000 0.004652 -0.009551 -0.207664 0.123160 0.000000
0.003380 -0.013624 0.213002 -0.199594 -0.000000 0.006085 -0.030139 -0.225064 0.183018 -0.000000
0.004652 -0.009551 0.207664 -0.123160 -0.000000 0.003380 -0.013624 -0.213002 0.199594 0.000000
0.015980 -0.059315 -0.256464 0.076154 0.000000 0.015980 -0.059315 0.256464 -0.076154 -0.000000
0.003132 0.003132 0.216810 0.216810 -0.000086 -0.007421 0.141761 -0.026090 0.000000 -0.000086
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31.1 2 -0.2831 -16.7792 0.000893 -0.006073 0.172442 0.266408 0.000000 -0.011245 0.034852 -0.199762 -0.227274 0.000000
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0.005154 -0.028186 -0.146107 -0.078956 0.000000 0.005154 -0.028186 0.146107 0.078956 -0.000000
0.274306 0.274306 -0.161126 -0.161126 -0.006491 0.014308 0.120174 0.119121 0.000000 -0.006491
0.014308 -0.120174 -0.119121 -0.000000 -0.065902 -0.065902 -0.070895 -0.070895 -0.039684 -0.039684
32.1 2 -0.2664 -16.3522 -0.000000 0.000000 -0.000000 -0.000000 0.350036 0.000000 -0.000000 0.000000 0.000000 0.125770
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33.1 2 -0.2070 -15.3421 0.000000 -0.000000 -0.000000 -0.000000 -0.025371 -0.000000 0.000000 0.000000 0.000000 -0.200236
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34.1 2 -0.1879 -17.1316 -0.000000 0.000000 0.000000 -0.000000 0.015536 -0.000000 0.000000 0.000000 -0.000000 0.467700
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35.1 2 -0.1425 -16.1040 0.000000 -0.000000 -0.000000 0.000000 -0.383126 0.000000 -0.000000 -0.000000 0.000000 -0.207570
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0.000000 -0.000000 0.000000 -0.000000 0.207570 -0.000000 0.000000 0.000000 -0.000000 -0.241046
0.000000 -0.000000 -0.000000 0.000000 0.221994 0.000000 -0.000000 -0.000000 -0.000000 -0.221994
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-0.000000 -0.000000 -0.000000 -0.406212 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
HOMO 35.1 -0.142502 = -3.8777eV
LUMO 36.1 0.041443 = 1.1277eV
LUMO-HOMO 0.183945 = 5.0054eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 13.87 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1800
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID
2 6 0.87 200 700 1000 520 1800 2100
OPTIONS GEOM BASIS MCVARS GRID RKS
PROGRAMS * TOTAL KS INT
CPU TIMES * 8.96 7.40 1.45
REAL TIME * 14.74 SEC
DISK USED * 27.04 MB
**********************************************************************************************************************************
Geometry written to block 1 of record 700
*** Long output written to logfile /home/langner/basicMolpro2012/dvb_gopt.log ***
Making model hessian for Z-matrix coordinates
Quadratic Steepest Descent - Minimum Search
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time
1 -382.02936906 -382.04929131 -0.01992225 0.10954412 0.15375980 0.03729223 0.20032864 0.26275393 0.01545611 21.12
2 -382.04929131 -382.04869539 0.00059592 0.02258077 0.03512807 0.00851981 0.02765825 0.04100083 0.00241181 33.19
3 -382.04869539 -382.04801079 0.00068459 0.00757500 0.01151274 0.00279225 0.01170140 0.01562411 0.00091907 44.77
Freezing grid
4 -382.04801079 -382.04825935 -0.00024855 0.00324133 0.00575224 0.00139512 0.00263857 0.00415160 0.00024421 56.82
5 -382.04825935 -382.04837814 -0.00011879 0.00085907 0.00161483 0.00039165 0.00158828 0.00229397 0.00013494 67.16
6 -382.04837814 -382.04834596 0.00003217 0.00038057 0.00070689 0.00017145 0.00047314 0.00064556 0.00003797 77.55
7 -382.04834596 -382.04835616 -0.00001020 0.00026274 0.00042006 0.00010188 0.00019535 0.00035324 0.00002078 87.64
END OF GEOMETRY OPTIMIZATION.
Optimized variables
CXX2= 1.41886070 ANGSTROM
CXX3= 1.39573173 ANGSTROM
CXX4= 1.39776424 ANGSTROM
CC8= 1.48046994 ANGSTROM
CCC8= 119.54663073 DEGREE
HC10= 1.09711297 ANGSTROM
HCC10= 119.47216430 DEGREE
HC12= 1.09878418 ANGSTROM
HCC12= 118.91382334 DEGREE
CC14= 1.34019828 ANGSTROM
CCC14= 124.58614450 DEGREE
HC16= 1.10063155 ANGSTROM
HCC16= 115.39238502 DEGREE
HC18= 1.09772026 ANGSTROM
HCC18= 121.82988114 DEGREE
HC20= 1.09573717 ANGSTROM
HCC20= 121.95663824 DEGREE
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
20
KS-SCF000/STO-3G ENERGY=-382.04835616
C -1.3958656285 0.2544107554 0.0000000000
C -0.4698211291 1.3142812324 0.0000000000
C 0.9046057757 1.0655671116 0.0000000000
C 1.3958656285 -0.2544107554 0.0000000000
C 0.4698211291 -1.3142812324 0.0000000000
C -0.9046057757 -1.0655671116 0.0000000000
C -2.8461068241 0.5520543715 0.0000000000
C 2.8461068241 -0.5520543715 0.0000000000
H -1.6114862978 -1.9046003689 0.0000000000
H 1.6114862978 1.9046003689 0.0000000000
H -0.8445707141 2.3471846238 0.0000000000
H 0.8445707141 -2.3471846238 0.0000000000
C -3.8131547313 -0.3758194159 0.0000000000
C 3.8131547313 0.3758194159 0.0000000000
H -3.1085362656 1.6209419236 0.0000000000
H 3.1085362656 -1.6209419236 0.0000000000
H 4.8766048425 0.1036730640 0.0000000000
H -4.8766048425 -0.1036730640 0.0000000000
H 3.5879756425 1.4481693264 0.0000000000
H -3.5879756425 -1.4481693264 0.0000000000
**********************************************************************************************************************************
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 13.79 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1800
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID
2 6 0.87 200 700 1000 520 1800 2100
OPTIONS GEOM BASIS MCVARS GRID RKS
PROGRAMS * TOTAL OPTG KS KS KS KS KS KS KS INT
CPU TIMES * 87.75 5.47 5.83 5.76 7.45 6.99 7.50 7.46 7.40 1.45
REAL TIME * 125.99 SEC
DISK USED * 27.19 MB
**********************************************************************************************************************************
Density functional group B3LYP=B88+DIRAC+LYP+VWN5
Functional: B88(Automatically generated (new) B88) Gradient terms: 1
Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0
Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1
Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0
Use grid at 1800.2
Exact exchange will be calculated, factor: 0.2000
Functional: B88 Factor: 0.7200
Functional: DIRAC Factor: 0.0800
Functional: LYP Factor: 0.8100
Functional: VWN5 Factor: 0.1900
52784 words reserved for DFT integration
PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.40E-06 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Use fine grid record 1800.2 for energy threshold 1.0D-06
Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1)
Molecular orbital dump at record 2101.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -382.04835626 1246.826873 0.00000 -0.00000 0.00000 0 start
2 0.000D+00 0.222D-07 -382.04835626 1246.826871 0.00000 0.00000 -0.00000 0 orth
Final occupancy: 35
!RKS STATE 1.1 Energy -382.048356257733
Nuclear energy 450.24662669
One-electron energy -1409.14371476
Two-electron energy 623.41343533
SCF exchange energy -55.34737428 Factor= 0.2000
Density functional -46.56470352 B88=-55.35518939 DIRAC=-49.83970720 LYP= -2.30960517 VWN5= -4.47900209
Virial quotient -1.01605657
!RKS STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000000
Dipole moment /Debye 0.00000000 0.00000000 -0.00000000
ELECTRON ORBITALS
=================
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 2 -10.0152 -42.4186 0.699260 0.032095 0.000868 -0.000060 0.000000 -0.018335 -0.007928 0.002693 0.003540 -0.000000
0.018307 0.007884 0.001263 -0.004236 -0.000000 -0.699260 -0.032095 0.000868 -0.000060 0.000000
0.018335 0.007928 0.002693 0.003540 -0.000000 -0.018307 -0.007884 0.001263 -0.004236 -0.000000
-0.027736 -0.006959 -0.004041 0.000934 0.000000 0.027736 0.006959 -0.004041 0.000934 -0.000000
0.000346 -0.000346 0.000342 -0.000342 0.000035 0.000500 0.000272 0.000036 0.000000 -0.000035
-0.000500 0.000272 0.000036 -0.000000 0.000337 -0.000337 0.000037 -0.000037 0.000149 -0.000149
2.1 2 -10.0152 -42.4184 0.699244 0.031888 0.000574 -0.000002 0.000000 -0.019028 -0.007099 0.003065 0.003342 -0.000000
-0.018869 -0.007032 -0.001692 0.004171 0.000000 0.699244 0.031888 -0.000574 0.000002 -0.000000
-0.019028 -0.007099 -0.003065 -0.003342 0.000000 -0.018869 -0.007032 0.001692 -0.004171 -0.000000
-0.028155 -0.007038 -0.004084 0.000944 -0.000000 -0.028155 -0.007038 0.004084 -0.000944 0.000000
0.000227 0.000227 0.000225 0.000225 0.000049 0.000504 0.000280 0.000038 0.000000 0.000049
0.000504 -0.000280 -0.000038 0.000000 0.000349 0.000349 -0.000036 -0.000036 -0.000139 -0.000139
3.1 2 -10.0036 -40.0477 0.028297 -0.004296 0.004234 -0.000699 -0.000000 -0.010320 -0.000597 0.000004 0.000131 0.000000
0.007874 0.000458 -0.000068 -0.000121 -0.000000 -0.028297 0.004296 0.004234 -0.000699 0.000000
0.010320 0.000597 0.000004 0.000131 -0.000000 -0.007874 -0.000458 -0.000068 -0.000121 0.000000
0.699773 0.031009 -0.000898 -0.000955 0.000000 -0.699773 -0.031009 -0.000898 -0.000955 -0.000000
-0.000053 0.000053 0.000079 -0.000079 -0.007513 -0.007671 -0.003360 -0.003167 -0.000000 0.007513
0.007671 -0.003360 -0.003167 0.000000 -0.006394 0.006394 -0.000210 0.000210 -0.000195 0.000195
4.1 2 -10.0036 -40.0481 0.028547 -0.004238 0.004205 -0.000682 0.000000 -0.014071 -0.000676 0.000062 0.000196 -0.000000
-0.009779 -0.000379 -0.000014 0.000205 -0.000000 0.028547 -0.004238 -0.004205 0.000682 0.000000
-0.014071 -0.000676 -0.000062 -0.000196 -0.000000 -0.009779 -0.000379 0.000014 -0.000205 -0.000000
0.699675 0.030989 -0.000909 -0.000952 0.000000 0.699675 0.030989 0.000909 0.000952 -0.000000
-0.000061 -0.000061 0.000092 0.000092 -0.007506 -0.007669 -0.003358 -0.003167 0.000000 -0.007506
-0.007669 0.003358 0.003167 -0.000000 -0.006391 -0.006391 0.000210 0.000210 0.000195 0.000195
5.1 2 -10.0022 -41.5534 0.027660 -0.008505 -0.003330 0.000034 0.000000 0.545498 0.028570 0.003152 -0.001355 0.000000
-0.437658 -0.024806 0.003989 -0.000092 0.000000 -0.027660 0.008505 -0.003330 0.000034 -0.000000
-0.545498 -0.028570 0.003152 -0.001355 0.000000 0.437658 0.024806 0.003989 -0.000092 -0.000000
0.011955 0.000690 -0.000039 -0.000055 0.000000 -0.011955 -0.000690 -0.000039 -0.000055 0.000000
-0.004118 0.004118 -0.005036 0.005036 -0.001033 -0.000279 -0.000148 -0.000024 -0.000000 0.001033
0.000279 -0.000148 -0.000024 0.000000 -0.000167 0.000167 0.000010 -0.000010 -0.000155 0.000155
6.1 2 -10.0022 -41.5553 -0.002762 0.000707 0.001223 0.005234 -0.000000 -0.536284 -0.028045 -0.003097 0.001143 0.000000
0.449814 0.025038 -0.003781 0.000171 0.000000 -0.002762 0.000707 -0.001223 -0.005234 0.000000
-0.536284 -0.028045 0.003097 -0.001143 0.000000 0.449814 0.025038 0.003781 -0.000171 0.000000
-0.004411 -0.000192 0.000005 -0.000086 -0.000000 -0.004411 -0.000192 -0.000005 0.000086 -0.000000
-0.004179 -0.004179 0.004943 0.004943 -0.000236 0.000004 0.000015 0.000056 -0.000000 -0.000236
0.000004 -0.000015 -0.000056 -0.000000 0.000038 0.000038 -0.000006 -0.000006 0.000161 0.000161
7.1 2 -10.0016 -41.5843 -0.002938 0.000917 -0.000584 -0.005210 0.000000 0.438840 0.014294 -0.003126 0.000009 0.000000
0.546487 0.020149 0.002100 -0.001072 -0.000000 0.002938 -0.000917 -0.000584 -0.005210 -0.000000
-0.438840 -0.014294 -0.003126 0.000009 0.000000 -0.546487 -0.020149 0.002100 -0.001072 -0.000000
0.000441 0.000001 -0.000015 0.000005 0.000000 -0.000441 -0.000001 -0.000015 0.000005 -0.000000
0.004834 -0.004834 -0.003805 0.003805 0.000697 0.000058 0.000044 -0.000059 -0.000000 -0.000697
-0.000058 0.000044 -0.000059 0.000000 -0.000003 0.000003 -0.000017 0.000017 0.000156 -0.000156
8.1 2 -10.0015 -41.5821 0.028762 -0.007780 -0.002941 0.001025 -0.000000 0.450001 0.014838 -0.003064 0.000282 -0.000000
0.536540 0.019518 0.002322 -0.000778 0.000000 0.028762 -0.007780 0.002941 -0.001025 0.000000
0.450001 0.014838 0.003064 -0.000282 0.000000 0.536540 0.019518 -0.002322 0.000778 -0.000000
0.015473 0.000694 -0.000181 -0.000047 0.000000 0.015473 0.000694 0.000181 0.000047 -0.000000
-0.004917 -0.004917 -0.004090 -0.004090 -0.001468 -0.000350 -0.000202 -0.000033 0.000000 -0.001468
-0.000350 0.000202 0.000033 -0.000000 -0.000234 -0.000234 -0.000017 -0.000017 0.000157 0.000157
9.1 2 -9.9876 -38.0890 0.000319 0.000181 -0.000043 0.000006 -0.000000 0.000267 -0.000002 0.000096 0.000009 0.000000
-0.001137 0.000018 0.000142 -0.000002 0.000000 -0.000319 -0.000181 -0.000043 0.000006 0.000000
-0.000267 0.000002 0.000096 0.000009 0.000000 0.001137 -0.000018 0.000142 -0.000002 0.000000
0.008394 -0.006985 0.003286 0.003196 0.000000 -0.008394 0.006985 0.003286 0.003196 -0.000000
0.000145 -0.000145 -0.000012 0.000012 0.700479 0.030925 0.000978 0.000915 -0.000000 -0.700479
-0.030925 0.000978 0.000915 0.000000 0.000055 -0.000055 0.006349 -0.006349 0.006382 -0.006382
10.1 2 -9.9876 -38.0890 0.000323 0.000180 -0.000042 0.000005 0.000000 0.000633 -0.000083 0.000024 0.000026 -0.000000
0.001207 -0.000039 -0.000125 -0.000002 -0.000000 0.000323 0.000180 0.000042 -0.000005 -0.000000
0.000633 -0.000083 -0.000024 -0.000026 -0.000000 0.001207 -0.000039 0.000125 0.000002 -0.000000
0.008400 -0.006985 0.003286 0.003196 0.000000 0.008400 -0.006985 -0.003286 -0.003196 0.000000
0.000145 0.000145 -0.000019 -0.000019 0.700478 0.030925 0.000978 0.000915 0.000000 0.700478
0.030925 -0.000978 -0.000915 0.000000 0.000055 0.000055 -0.006349 -0.006349 -0.006382 -0.006382
11.1 2 -0.8124 -19.0294 -0.109262 0.274681 0.040036 -0.006625 -0.000000 -0.097152 0.243185 0.012570 -0.055431 -0.000000
-0.097151 0.243463 -0.031205 -0.047307 -0.000000 -0.109262 0.274681 -0.040036 0.006625 0.000000
-0.097152 0.243185 -0.012570 0.055431 -0.000000 -0.097151 0.243463 0.031205 0.047307 -0.000000
-0.050440 0.128608 0.030115 -0.014523 -0.000000 -0.050440 0.128608 -0.030115 0.014523 -0.000000
0.044134 0.044134 0.043424 0.043424 -0.025038 0.063121 0.020789 0.012754 0.000000 -0.025038
0.063121 -0.020789 -0.012754 -0.000000 0.025109 0.025109 0.010351 0.010351 0.014612 0.014612
12.1 2 -0.7562 -17.5639 -0.106339 0.277501 -0.034082 0.002633 -0.000000 -0.039057 0.101423 -0.061241 -0.028118 -0.000000
0.045190 -0.117759 -0.047251 0.047162 0.000000 0.106339 -0.277501 -0.034082 0.002633 0.000000
0.039057 -0.101423 -0.061241 -0.028118 0.000000 -0.045190 0.117759 -0.047251 0.047162 -0.000000
-0.112635 0.291830 0.014336 -0.036960 -0.000000 0.112635 -0.291830 0.014336 -0.036960 0.000000
0.032175 -0.032175 0.026307 -0.026307 -0.078210 0.201611 0.049542 0.037072 -0.000000 0.078210
-0.201611 0.049542 0.037072 -0.000000 0.064333 -0.064333 -0.040819 0.040819 -0.047408 0.047408
13.1 2 -0.7163 -16.4571 -0.004820 0.015240 -0.101443 0.009743 -0.000000 0.048206 -0.125398 -0.037465 0.018440 0.000000
0.041847 -0.108532 0.051111 0.002178 0.000000 -0.004820 0.015240 0.101443 -0.009743 0.000000
0.048206 -0.125398 0.037465 -0.018440 0.000000 0.041847 -0.108532 -0.051111 -0.002178 0.000000
-0.119440 0.313697 -0.052892 -0.049373 -0.000000 -0.119440 0.313697 0.052892 0.049373 -0.000000
-0.014865 -0.014865 -0.023790 -0.023790 -0.116292 0.305731 0.052917 0.049933 -0.000000 -0.116292
0.305731 -0.052917 -0.049933 -0.000000 0.075257 0.075257 0.072683 0.072683 0.073588 0.073588
14.1 2 -0.6986 -18.0762 -0.015639 0.041862 0.026437 0.128406 -0.000000 -0.133604 0.358471 0.052815 -0.000521 -0.000000
-0.118461 0.317697 -0.065977 0.035498 -0.000000 0.015639 -0.041862 0.026437 0.128406 -0.000000
0.133604 -0.358471 0.052815 -0.000521 0.000000 0.118461 -0.317697 -0.065977 0.035498 -0.000000
-0.000357 0.001968 0.020630 0.024856 -0.000000 0.000357 -0.001968 0.020630 0.024856 0.000000
-0.088276 0.088276 0.097797 -0.097797 0.016191 -0.042195 -0.007257 0.001840 0.000000 -0.016191
0.042195 -0.007257 0.001840 0.000000 0.010234 -0.010234 0.009857 -0.009857 0.017026 -0.017026
15.1 2 -0.6642 -16.9523 0.097521 -0.266076 -0.058515 0.021515 0.000000 0.037248 -0.102318 0.093459 0.037684 0.000000
-0.075354 0.206884 0.042502 -0.054825 -0.000000 -0.097521 0.266076 -0.058515 0.021515 -0.000000
-0.037248 0.102318 0.093459 0.037684 -0.000000 0.075354 -0.206884 0.042502 -0.054825 0.000000
-0.054728 0.145240 -0.127724 -0.042285 -0.000000 0.054728 -0.145240 -0.127724 -0.042285 -0.000000
-0.053329 0.053329 -0.028999 0.028999 -0.111852 0.303453 0.016924 0.036551 -0.000000 0.111852
-0.303453 0.016924 0.036551 -0.000000 0.039977 -0.039977 -0.090445 0.090445 -0.077655 0.077655
16.1 2 -0.5876 -16.5160 -0.067791 0.195206 -0.068325 0.132952 -0.000000 -0.008786 0.026083 -0.162686 -0.024182 0.000000
0.084571 -0.239877 0.013372 -0.060149 -0.000000 -0.067791 0.195206 0.068325 -0.132952 0.000000
-0.008786 0.026083 0.162686 0.024182 0.000000 0.084571 -0.239877 -0.013372 0.060149 -0.000000
-0.052255 0.156111 0.124890 0.085197 0.000000 -0.052255 0.156111 -0.124890 -0.085197 -0.000000
-0.110357 -0.110357 0.027519 0.027519 0.081759 -0.234944 0.032655 0.037715 0.000000 0.081759
-0.234944 -0.032655 -0.037715 -0.000000 0.080371 0.080371 -0.093046 -0.093046 -0.103549 -0.103549
17.1 2 -0.5577 -17.1380 0.057176 -0.167556 0.072028 0.180952 0.000000 -0.109504 0.320950 -0.027359 0.079570 0.000000
0.052860 -0.155690 -0.170119 0.093898 0.000000 0.057176 -0.167556 -0.072028 -0.180952 -0.000000
-0.109504 0.320950 0.027359 -0.079570 0.000000 0.052860 -0.155690 0.170119 -0.093898 0.000000
0.008110 -0.025518 -0.088695 0.042848 0.000000 0.008110 -0.025518 0.088695 -0.042848 0.000000
-0.076107 -0.076107 0.164055 0.164055 -0.044766 0.133784 -0.053919 0.013242 0.000000 -0.044766
0.133784 0.053919 -0.013242 0.000000 0.030863 0.030863 0.076991 0.076991 0.027746 0.027746
18.1 2 -0.5293 -15.0963 -0.012206 0.034120 0.136233 -0.055429 -0.000000 -0.051567 0.156455 -0.001817 -0.006352 0.000000
0.029191 -0.087921 -0.081401 0.036645 0.000000 0.012206 -0.034120 0.136233 -0.055429 -0.000000
0.051567 -0.156455 -0.001817 -0.006352 0.000000 -0.029191 0.087921 -0.081401 0.036645 -0.000000
0.098918 -0.301851 -0.041093 -0.117583 0.000000 -0.098918 0.301851 -0.041093 -0.117583 -0.000000
0.058104 -0.058104 0.049572 -0.049572 -0.080264 0.247038 -0.084011 -0.125764 0.000000 0.080264
-0.247038 -0.084011 -0.125764 -0.000000 -0.170660 0.170660 -0.122564 0.122564 -0.160957 0.160957
19.1 2 -0.5068 -16.1929 0.053078 -0.155863 -0.147667 -0.016600 0.000000 -0.008780 0.032287 0.088389 0.188532 0.000000
-0.052554 0.167397 0.041702 0.204094 0.000000 0.053078 -0.155863 0.147667 0.016600 0.000000
-0.008780 0.032287 -0.088389 -0.188532 0.000000 -0.052554 0.167397 -0.041702 -0.204094 0.000000
-0.056875 0.173076 0.004861 0.062684 -0.000000 -0.056875 0.173076 -0.004861 -0.062684 0.000000
0.170513 0.170513 0.104172 0.104172 0.051960 -0.164185 0.079486 0.072871 -0.000000 0.051960
-0.164185 -0.079486 -0.072871 -0.000000 0.108032 0.108032 -0.099421 -0.099421 -0.086688 -0.086688
20.1 2 -0.4572 -15.5540 0.033050 -0.107277 0.123697 -0.058675 0.000000 0.015031 -0.057044 0.145034 -0.130148 0.000000
-0.022253 0.063284 -0.133922 -0.076736 -0.000000 0.033050 -0.107277 -0.123697 0.058675 0.000000
0.015031 -0.057044 -0.145034 0.130148 0.000000 -0.022253 0.063284 0.133922 0.076736 0.000000
-0.044205 0.141222 -0.185236 0.112789 0.000000 -0.044205 0.141222 0.185236 -0.112789 -0.000000
-0.085255 -0.085255 -0.132687 -0.132687 0.017632 -0.065423 -0.012151 0.213195 -0.000000 0.017632
-0.065423 0.012151 -0.213195 -0.000000 0.157869 0.157869 0.016365 0.016365 -0.180730 -0.180730
21.1 2 -0.4385 -15.7645 -0.017886 0.061012 -0.140743 -0.134136 -0.000000 0.018942 -0.062993 0.195400 -0.006329 -0.000000
-0.041288 0.134125 -0.115298 0.095281 0.000000 0.017886 -0.061012 -0.140743 -0.134136 0.000000
-0.018942 0.062993 0.195400 -0.006329 0.000000 0.041288 -0.134125 -0.115298 0.095281 0.000000
-0.017017 0.050057 0.097174 -0.217884 0.000000 0.017017 -0.050057 0.097174 -0.217884 0.000000
-0.047883 0.047883 -0.087613 0.087613 0.010908 -0.041618 0.215290 -0.070801 -0.000000 -0.010908
0.041618 0.215290 -0.070801 0.000000 -0.151806 0.151806 0.179398 -0.179398 -0.061239 0.061239
22.1 2 -0.4068 -15.7230 0.072649 -0.245024 -0.039048 -0.068175 0.000000 -0.047354 0.163903 0.038034 0.226878 0.000000
0.044327 -0.154169 -0.165217 -0.141741 0.000000 -0.072649 0.245024 -0.039048 -0.068175 -0.000000
0.047354 -0.163903 0.038034 0.226878 -0.000000 -0.044327 0.154169 -0.165217 -0.141741 0.000000
-0.014235 0.039969 -0.105968 -0.012781 0.000000 0.014235 -0.039969 -0.105968 -0.012781 -0.000000
0.245279 -0.245279 0.238570 -0.238570 0.013709 -0.053806 0.121363 0.050573 -0.000000 -0.013709
0.053806 0.121363 0.050573 -0.000000 0.045461 -0.045461 0.105959 -0.105959 0.015296 -0.015296
23.1 2 -0.3970 -16.2675 0.013326 -0.044953 -0.139523 0.233626 0.000000 0.007203 -0.022977 -0.112927 -0.038468 -0.000000
-0.020371 0.065035 0.059136 -0.241518 -0.000000 -0.013326 0.044953 -0.139523 0.233626 -0.000000
-0.007203 0.022977 -0.112927 -0.038468 0.000000 0.020371 -0.065035 0.059136 -0.241518 0.000000
-0.000819 0.009131 0.197104 0.044763 0.000000 0.000819 -0.009131 0.197104 0.044763 0.000000
0.112725 -0.112725 -0.008717 0.008717 0.000390 0.010661 0.033881 -0.253658 0.000000 -0.000390
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-0.069967 0.462647 -0.040235 0.158132 0.000000 -0.069967 0.462647 0.040235 -0.158132 0.000000
-0.037399 -0.037399 -0.207332 -0.207332 0.019020 -0.119506 0.151924 -0.346732 -0.000000 0.019020
-0.119506 -0.151924 0.346732 0.000000 -0.304078 -0.304078 0.255201 0.255201 -0.239350 -0.239350
52.1 0 0.5592 -15.1768 0.002363 -0.004239 -0.065818 -0.545698 0.000000 -0.100653 0.680319 -0.055855 0.023049 -0.000000
-0.024780 0.179884 0.493787 -0.240146 0.000000 -0.002363 0.004239 -0.065818 -0.545698 -0.000000
0.100653 -0.680319 -0.055855 0.023049 0.000000 0.024780 -0.179884 0.493787 -0.240146 -0.000000
-0.025577 0.186136 -0.032542 -0.293492 -0.000000 0.025577 -0.186136 -0.032542 -0.293492 0.000000
0.161264 -0.161264 -0.304997 0.304997 0.013761 -0.103650 -0.485253 0.022247 0.000000 -0.013761
0.103650 -0.485253 0.022247 -0.000000 0.172467 -0.172467 0.342832 -0.342832 -0.132034 0.132034
53.1 0 0.5860 -15.1618 -0.000733 0.000052 0.006171 0.207700 0.000000 0.009614 -0.071811 -0.208598 0.561988 0.000000
-0.006415 0.052054 -0.419882 -0.490320 0.000000 -0.000733 0.000052 -0.006171 -0.207700 0.000000
0.009614 -0.071811 0.208598 -0.561988 -0.000000 -0.006415 0.052054 0.419882 0.490320 0.000000
0.050766 -0.350258 0.191829 0.106177 -0.000000 0.050766 -0.350258 -0.191829 -0.106177 -0.000000
0.497675 0.497675 -0.451837 -0.451837 -0.046470 0.316660 0.248736 0.111779 0.000000 -0.046470
0.316660 -0.248736 -0.111779 -0.000000 0.111236 0.111236 0.039328 0.039328 -0.142511 -0.142511
54.1 0 0.6118 -15.5410 -0.049738 0.350241 0.004474 0.309808 0.000000 -0.027115 0.182533 0.714729 0.174889 -0.000000
0.092177 -0.638248 0.324068 -0.289212 0.000000 0.049738 -0.350241 0.004474 0.309808 0.000000
0.027115 -0.182533 0.714729 0.174889 0.000000 -0.092177 0.638248 0.324068 -0.289212 -0.000000
0.065121 -0.453968 0.117847 -0.060518 -0.000000 -0.065121 0.453968 0.117847 -0.060518 -0.000000
-0.288365 0.288365 -0.033427 0.033427 -0.008943 0.059149 0.110702 0.337018 -0.000000 0.008943
-0.059149 0.110702 0.337018 0.000000 0.252609 -0.252609 0.013796 -0.013796 -0.258069 0.258069
55.1 0 0.6360 -14.5562 -0.103959 0.713343 -0.064783 -0.151525 0.000000 -0.003564 0.039334 0.183719 0.281583 -0.000000
-0.029937 0.195855 0.219598 -0.395089 0.000000 0.103959 -0.713343 -0.064783 -0.151525 0.000000
0.003564 -0.039334 0.183719 0.281583 -0.000000 0.029937 -0.195855 0.219598 -0.395089 0.000000
-0.013407 0.113798 -0.519819 0.253056 0.000000 0.013407 -0.113798 -0.519819 0.253056 -0.000000
0.000326 -0.000326 -0.130302 0.130302 0.019129 -0.138951 0.228500 -0.502992 -0.000000 -0.019129
0.138951 0.228500 -0.502992 0.000000 -0.292788 0.292788 -0.312174 0.312174 0.339960 -0.339960
56.1 0 0.6568 -14.8497 -0.017709 0.108817 -0.383396 0.148883 0.000000 -0.027254 0.193922 0.394854 -0.235984 -0.000000
0.033252 -0.229284 0.292964 -0.214668 -0.000000 -0.017709 0.108817 0.383396 -0.148883 -0.000000
-0.027254 0.193922 -0.394854 0.235984 -0.000000 0.033252 -0.229284 -0.292964 0.214668 -0.000000
0.051140 -0.358938 -0.168996 0.554224 -0.000000 0.051140 -0.358938 0.168996 -0.554224 0.000000
0.090314 0.090314 0.192450 0.192450 -0.037969 0.276742 0.543765 -0.111233 0.000000 -0.037969
0.276742 -0.543765 0.111233 0.000000 -0.286633 -0.286633 0.302189 0.302189 -0.286004 -0.286004
57.1 0 0.6909 -14.8613 0.016719 -0.106694 0.412750 0.096378 -0.000000 -0.017513 0.126418 0.371701 0.101060 0.000000
0.014983 -0.110461 0.444540 0.059268 0.000000 0.016719 -0.106694 -0.412750 -0.096378 0.000000
-0.017513 0.126418 -0.371701 -0.101060 -0.000000 0.014983 -0.110461 -0.444540 -0.059268 -0.000000
0.036488 -0.291268 0.670793 0.125683 0.000000 0.036488 -0.291268 -0.670793 -0.125683 0.000000
-0.230358 -0.230358 -0.036735 -0.036735 -0.046096 0.349001 0.171409 0.590275 0.000000 -0.046096
0.349001 -0.171409 -0.590275 -0.000000 0.131561 0.131561 -0.111568 -0.111568 0.279824 0.279824
58.1 0 0.7329 -15.0614 0.010975 -0.078692 -0.125199 -0.494747 0.000000 -0.045265 0.333835 -0.149956 -0.151200 0.000000
-0.027170 0.203188 0.205501 -0.109304 -0.000000 -0.010975 0.078692 -0.125199 -0.494747 0.000000
0.045265 -0.333835 -0.149956 -0.151200 -0.000000 0.027170 -0.203188 0.205501 -0.109304 0.000000
0.060120 -0.458994 0.430075 0.636121 -0.000000 -0.060120 0.458994 0.430075 0.636121 0.000000
0.085395 -0.085395 -0.049963 0.049963 -0.070582 0.538070 0.529051 0.394633 0.000000 0.070582
-0.538070 0.529051 0.394633 -0.000000 -0.188230 0.188230 -0.099528 0.099528 0.003304 -0.003304
59.1 0 0.7993 -16.1319 -0.003002 0.020441 0.086661 0.723802 0.000000 0.009801 -0.071950 0.545455 0.247955 -0.000000
-0.009790 0.070230 0.411675 -0.451710 0.000000 -0.003002 0.020441 -0.086661 -0.723802 -0.000000
0.009801 -0.071950 -0.545455 -0.247955 0.000000 -0.009790 0.070230 -0.411675 0.451710 -0.000000
-0.027154 0.216341 -0.279196 -0.439761 -0.000000 -0.027154 0.216341 0.279196 0.439761 0.000000
0.035208 0.035208 -0.006997 -0.006997 0.039838 -0.315298 -0.304863 -0.247256 0.000000 0.039838
-0.315298 0.304863 0.247256 -0.000000 0.164403 0.164403 -0.051099 -0.051099 -0.025838 -0.025838
60.1 0 0.8155 -16.6605 -0.046487 0.351479 0.675194 -0.153288 0.000000 0.056162 -0.414431 -0.230614 0.583032 -0.000000
-0.057874 0.428525 -0.415857 -0.492620 0.000000 0.046487 -0.351479 0.675194 -0.153288 -0.000000
-0.056162 0.414431 -0.230614 0.583032 0.000000 0.057874 -0.428525 -0.415857 -0.492620 -0.000000
-0.017578 0.118625 0.333587 -0.048004 -0.000000 0.017578 -0.118625 0.333587 -0.048004 0.000000
-0.279152 0.279152 -0.260559 0.260559 -0.004274 0.041871 -0.033289 0.192091 0.000000 0.004274
-0.041871 -0.033289 0.192091 -0.000000 0.049811 -0.049811 0.063057 -0.063057 -0.141339 0.141339
HOMO 35.1 -0.149718 = -4.0740eV
LUMO 36.1 0.042684 = 1.1615eV
LUMO-HOMO 0.192402 = 5.2355eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 13.79 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1800
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID
2 7 1.05 200 700 1000 520 1800 2100 2101
OPTIONS GEOM BASIS MCVARS GRID RKS RKS
PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS INT
CPU TIMES * 88.77 1.01 5.47 5.83 5.76 7.45 6.99 7.50 7.46 7.40 1.45
REAL TIME * 128.23 SEC
DISK USED * 27.19 MB
**********************************************************************************************************************************
1PROGRAM * POP (Mulliken population analysis)
Density matrix read from record 2101.2 Type=RKS/CHARGE (state 1.1)
Population analysis by basis function type
Unique atom s p d f g Total Charge
2 C 3.12421 2.88180 0.00000 0.00000 0.00000 6.00601 - 0.00601
3 C 3.14501 2.93137 0.00000 0.00000 0.00000 6.07638 - 0.07638
4 C 3.14305 2.93311 0.00000 0.00000 0.00000 6.07616 - 0.07616
5 C 3.12421 2.88180 0.00000 0.00000 0.00000 6.00601 - 0.00601
6 C 3.14501 2.93137 0.00000 0.00000 0.00000 6.07638 - 0.07638
7 C 3.14305 2.93311 0.00000 0.00000 0.00000 6.07616 - 0.07616
8 C 3.14852 2.92817 0.00000 0.00000 0.00000 6.07669 - 0.07669
9 C 3.14852 2.92817 0.00000 0.00000 0.00000 6.07669 - 0.07669
10 H 0.92107 0.00000 0.00000 0.00000 0.00000 0.92107 + 0.07893
11 H 0.92107 0.00000 0.00000 0.00000 0.00000 0.92107 + 0.07893
12 H 0.92233 0.00000 0.00000 0.00000 0.00000 0.92233 + 0.07767
13 H 0.92233 0.00000 0.00000 0.00000 0.00000 0.92233 + 0.07767
14 C 3.16784 2.98531 0.00000 0.00000 0.00000 6.15315 - 0.15315
15 C 3.16784 2.98531 0.00000 0.00000 0.00000 6.15315 - 0.15315
16 H 0.92266 0.00000 0.00000 0.00000 0.00000 0.92266 + 0.07734
17 H 0.92266 0.00000 0.00000 0.00000 0.00000 0.92266 + 0.07734
18 H 0.92155 0.00000 0.00000 0.00000 0.00000 0.92155 + 0.07845
19 H 0.92155 0.00000 0.00000 0.00000 0.00000 0.92155 + 0.07845
20 H 0.92401 0.00000 0.00000 0.00000 0.00000 0.92401 + 0.07599
21 H 0.92401 0.00000 0.00000 0.00000 0.00000 0.92401 + 0.07599
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 13.79 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1800
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID
2 7 1.05 200 700 1000 520 1800 2100 2101
OPTIONS GEOM BASIS MCVARS GRID RKS RKS
PROGRAMS * TOTAL POP KS KS KS KS KS KS KS KS KS
CPU TIMES * 88.78 0.01 1.01 5.47 5.83 5.76 7.45 6.99 7.50 7.46 7.40
REAL TIME * 128.24 SEC
DISK USED * 27.19 MB
**********************************************************************************************************************************
KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF
-382.04835626 -382.04835616 -382.04834596 -382.04837814 -382.04825935 -382.04801079 -382.04869539 -382.04929131
**********************************************************************************************************************************
Variable memory released
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