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|
Mo4OCl4 restricted single point
SP RB3LYP Gen
Number of atoms I 6
Info1-9 I N= 9
27 27 0 0 0 111
1 18 -502
Charge I -2
Multiplicity I 1
Number of electrons I 52
Number of alpha electrons I 26
Number of beta electrons I 26
Number of basis functions I 43
Number of independent functions I 43
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
Atomic numbers I N= 6
42 8 17 17 17 17
Nuclear charges R N= 6
1.40000000E+01 8.00000000E+00 7.00000000E+00 7.00000000E+00 7.00000000E+00
7.00000000E+00
Current cartesian coordinates R N= 18
1.14420668E-05 5.58764522E-01 -6.77626358E-21 7.42378360E-06 3.75182345E+00
0.00000000E+00 4.57356050E+00 -7.86520190E-01 4.44089210E-16 7.42378360E-06
-7.86510731E-01 4.57358245E+00 -4.57360711E+00 -7.86499377E-01 4.44089210E-16
7.42378360E-06 -7.86510731E-01 -4.57358245E+00
Force Field I 0
Int Atom Types I N= 6
0 0 0 0 0 0
MM charges R N= 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Integer atomic weights I N= 6
98 16 35 35 35 35
Real atomic weights R N= 6
9.79055000E+01 1.59949146E+01 3.49688527E+01 3.49688527E+01 3.49688527E+01
3.49688527E+01
Atom fragment info I N= 6
0 0 0 0 0 0
Atom residue num I N= 6
0 0 0 0 0 0
Nuclear spins I N= 6
0 0 3 3 3 3
Nuclear ZEff R N= 6
-2.06640000E+02 -5.60000000E+00 -2.04000000E+02 -2.04000000E+02 -2.04000000E+02
-2.04000000E+02
Nuclear QMom R N= 6
0.00000000E+00 0.00000000E+00 -8.16500000E+00 -8.16500000E+00 -8.16500000E+00
-8.16500000E+00
Nuclear GFac R N= 6
0.00000000E+00 0.00000000E+00 8.21874000E-01 8.21874000E-01 8.21874000E-01
8.21874000E-01
MicOpt I N= 6
-1 -1 -1 -1 -1 -1
Number of contracted shells I 17
Number of primitive shells I 52
Pure/Cartesian d shells I 0
Pure/Cartesian f shells I 0
Highest angular momentum I 2
Largest degree of contraction I 6
Shell types I N= 17
0 0 1 1 -2 0
-1 -1 -2 0 1 0
1 0 1 0 1
Number of primitives per shell I N= 17
4 3 3 3 4 6
3 1 1 3 3 3
3 3 3 3 3
Shell to atom map I N= 17
1 1 1 1 1 2
2 2 2 3 3 4
4 5 5 6 6
Primitive exponents R N= 52
1.30900000E+00 4.50000000E-01 1.68100000E-01 4.23000000E-02 2.36100000E+00
1.30900000E+00 4.50000000E-01 4.89500000E+00 1.04400000E+00 3.87700000E-01
4.99500000E-01 7.80000000E-02 2.47000000E-02 2.99300000E+00 1.06300000E+00
3.72100000E-01 1.17800000E-01 5.48467166E+03 8.25234946E+02 1.88046958E+02
5.29645000E+01 1.68975704E+01 5.79963534E+00 1.55396162E+01 3.59993359E+00
1.01376175E+00 2.70005823E-01 8.00000000E-01 2.23100000E+00 4.72000000E-01
1.63100000E-01 6.29600000E+00 6.33300000E-01 1.81900000E-01 2.23100000E+00
4.72000000E-01 1.63100000E-01 6.29600000E+00 6.33300000E-01 1.81900000E-01
2.23100000E+00 4.72000000E-01 1.63100000E-01 6.29600000E+00 6.33300000E-01
1.81900000E-01 2.23100000E+00 4.72000000E-01 1.63100000E-01 6.29600000E+00
6.33300000E-01 1.81900000E-01
Contraction coefficients R N= 52
-4.22489639E-02 -2.33027840E-01 3.80051732E-01 8.21669130E-01 -9.12176195E-01
1.14774524E+00 6.09711030E-01 -9.08257996E-02 7.04289897E-01 3.97317898E-01
-5.09638017E-02 4.88377416E-01 6.15765721E-01 4.52679996E-02 4.29771897E-01
4.97632896E-01 2.65848998E-01 1.83107443E-03 1.39501722E-02 6.84450781E-02
2.32714336E-01 4.70192898E-01 3.58520853E-01 -1.10777550E-01 -1.48026263E-01
1.13076702E+00 1.00000000E+00 1.00000000E+00 -2.95891792E-01 7.57312579E-01
4.35099788E-01 -3.48649982E-02 5.56254871E-01 5.56587871E-01 -2.95891792E-01
7.57312579E-01 4.35099788E-01 -3.48649982E-02 5.56254871E-01 5.56587871E-01
-2.95891792E-01 7.57312579E-01 4.35099788E-01 -3.48649982E-02 5.56254871E-01
5.56587871E-01 -2.95891792E-01 7.57312579E-01 4.35099788E-01 -3.48649982E-02
5.56254871E-01 5.56587871E-01
P(S=P) Contraction coefficients R N= 52
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 7.08742682E-02 3.39752839E-01
7.27158577E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
Coordinates of each shell R N= 51
1.14420668E-05 5.58764522E-01 3.15117338E-21 1.14420668E-05 5.58764522E-01
3.15117338E-21 1.14420668E-05 5.58764522E-01 3.15117338E-21 1.14420668E-05
5.58764522E-01 3.15117338E-21 1.14420668E-05 5.58764522E-01 3.15117338E-21
7.42378360E-06 3.75182345E+00 2.50112418E-20 7.42378360E-06 3.75182345E+00
2.50112418E-20 7.42378360E-06 3.75182345E+00 2.50112418E-20 7.42378360E-06
3.75182345E+00 2.50112418E-20 4.57356050E+00 -7.86520190E-01 -2.53888938E-16
4.57356050E+00 -7.86520190E-01 -2.53888938E-16 7.42378360E-06 -7.86510731E-01
4.57358245E+00 7.42378360E-06 -7.86510731E-01 4.57358245E+00 -4.57360711E+00
-7.86499377E-01 2.53880867E-16 -4.57360711E+00 -7.86499377E-01 2.53880867E-16
7.42378360E-06 -7.86510731E-01 -4.57358245E+00 7.42378360E-06 -7.86510731E-01
-4.57358245E+00
Constraint Structure R N= 18
1.14420668E-05 5.58764522E-01 3.15117338E-21 7.42378360E-06 3.75182345E+00
2.50112418E-20 4.57356050E+00 -7.86520190E-01 -2.53888938E-16 7.42378360E-06
-7.86510731E-01 4.57358245E+00 -4.57360711E+00 -7.86499377E-01 2.53880867E-16
7.42378360E-06 -7.86510731E-01 -4.57358245E+00
Num ILSW I 100
ILSW I N= 100
0 0 0 0 2 0
0 0 0 0 402 -1
0 0 0 0 0 0
0 0 0 0 0 0
1 0 0 0 0 0
0 0 100000 0 -1 0
0 0 0 0 0 0
0 0 0 1 0 0
0 0 1 0 0 0
0 0 4 40 0 0
0 0 5 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Num RLSW I 40
RLSW R N= 40
8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00
ECP-MxAtEC I 250000
ECP-MaxLECP I 10
ECP-MaxAtL I 2250000
ECP-MxTECP I 11250000
ECP-LenNCZ I 33
ECP-KFirst I N= 60
1 0 18 18 18 18
6 0 23 23 23 23
9 0 28 28 28 28
13 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
ECP-KLast I N= 60
5 0 22 22 22 22
8 0 27 27 27 27
12 0 33 33 33 33
17 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
ECP-LMax I N= 6
3 0 2 2 2 2
ECP-LPSkip I N= 6
0 1 0 0 0 0
ECP-RNFroz R N= 6
2.80000000E+01 0.00000000E+00 1.00000000E+01 1.00000000E+01 1.00000000E+01
1.00000000E+01
ECP-NLP I N= 33
0 1 2 2 2 0
1 2 0 1 2 2
0 1 2 2 2 1
2 2 2 2 0 1
2 2 2 0 1 2
2 2 2
ECP-CLP1 R N= 33
-4.69492000E-02 -2.02080084E+01 -1.06211630E+02 -4.18107368E+01 -4.20541030E+00
2.80637170E+00 4.45162012E+01 8.27785227E+01 4.94208760E+00 2.58604976E+01
1.32470874E+02 5.73149794E+01 3.00545910E+00 2.63637851E+01 1.83384920E+02
9.84453068E+01 2.24901377E+01 -1.00000000E+01 6.62729170E+01 -2.89685950E+01
-1.28663370E+01 -1.71021700E+00 3.00000000E+00 1.28528510E+01 2.75672398E+02
1.15677712E+02 3.50606090E+01 5.00000000E+00 7.47948600E+00 6.13032000E+02
2.80800685E+02 1.07878824E+02 1.53439560E+01
ECP-CLP2 R N= 33
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
ECP-ZLP R N= 33
5.37966781E+02 1.47898294E+02 4.57358898E+01 1.32911467E+01 4.70599610E+00
1.10299176E+02 2.32014645E+01 5.35301310E+00 6.32901397E+01 2.33315302E+01
2.46759423E+01 4.64930400E+00 1.04483998E+02 6.62307245E+01 3.91283176E+01
1.31164437E+01 3.62802630E+00 9.48130000E+01 1.65644000E+02 3.08317000E+01
1.05841000E+01 3.77040000E+00 1.28839100E+02 1.20378600E+02 6.35622000E+01
1.80695000E+01 3.81420000E+00 2.16526300E+02 4.65723000E+01 1.47468500E+02
4.89869000E+01 1.32096000E+01 3.18310000E+00
MxBond I 5
NBond I N= 6
5 1 1 1 1 1
IBond I N= 30
2 3 4 5 6 1
0 0 0 0 1 0
0 0 0 1 0 0
0 0 1 0 0 0
0 1 0 0 0 0
RBond R N= 30
2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Virial Ratio R 2.677884420516098E+00
SCF Energy R -2.027136225752580E+02
Total Energy R -2.027136225752580E+02
RMS Density R 4.918844318825575E-09
External E-field R N= 35
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
IOpCl I 0
IROHF I 0
Alpha Orbital Energies R N= 43
-1.88692058E+01 -2.22101221E+00 -1.28647538E+00 -1.22271236E+00 -1.22271235E+00
-6.10591417E-01 -4.13776705E-01 -4.02334908E-01 -4.02334842E-01 -3.99878352E-01
-9.00722966E-02 -7.58290615E-02 -7.58290463E-02 -9.06302226E-03 -5.38701607E-03
5.06672177E-04 1.51822386E-02 1.51822662E-02 2.86329505E-02 4.79321307E-02
4.79321840E-02 5.70099981E-02 6.03049136E-02 6.03049236E-02 7.84843868E-02
1.33885842E-01 2.48191193E-01 2.48191235E-01 2.90400811E-01 2.93224983E-01
3.61016759E-01 4.43890105E-01 4.58532734E-01 4.58532749E-01 1.24955467E+00
1.24955468E+00 1.26151220E+00 1.56996337E+00 2.07038619E+00 2.07091041E+00
2.08446176E+00 2.08446176E+00 2.18477313E+00
Alpha MO coefficients R N= 1849
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1.80643882E-02 0.00000000E+00 -8.84081957E-07 6.28990538E-01 3.33812074E-05
1.85562080E-05 4.33360567E-02 3.21949257E-01 -1.81449096E-02 0.00000000E+00
-8.84081957E-07 6.28990538E-01 3.33812074E-05 -1.85562080E-05 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.47092450E-02 0.00000000E+00
0.00000000E+00 8.07596130E-02 0.00000000E+00 -8.98443028E-06 6.27759509E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -7.14549711E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
-7.30600793E-02 0.00000000E+00 -8.69109331E-08 3.18842044E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.28999862E-01
-4.33380863E-02 -3.19983541E-05 1.81039655E-02 3.21919337E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.28982020E-01 4.33380863E-02 3.19983541E-05
-1.81039655E-02 3.21919337E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.07593144E-07 0.00000000E+00 0.00000000E+00 4.08447526E-06
0.00000000E+00 -4.06013755E-08 1.05962691E-06 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.49362783E-06
0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.73983871E-06 0.00000000E+00
-7.12922256E-10 7.54502980E-08 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 -5.17107251E-01 -2.16954507E-06 5.17134183E-01
-1.98028370E-06 5.47770202E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.17162028E-01 2.16954507E-06 -5.17134183E-01 1.98028370E-06 5.47770202E-06
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.50025181E-07
0.00000000E+00 0.00000000E+00 -8.81282648E-08 0.00000000E+00 9.11564129E-01
8.67894750E-07 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.02912534E-08 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.29208652E-07 0.00000000E+00 7.83914454E-03 1.17119465E-08
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.09574536E-01 8.64525711E-07 -3.09571358E-01 -2.89067623E-07 -3.42120956E-06
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.09567664E-01 -8.64525711E-07
3.09571358E-01 2.89067623E-07 -3.42120956E-06 9.08552444E-06 -3.22444181E-06
2.43537209E-03 1.65969916E-06 0.00000000E+00 2.27115202E-02 -4.25406415E-06
0.00000000E+00 -2.24825605E-05 0.00000000E+00 0.00000000E+00 1.21204951E-05
9.51305220E-01 1.12760501E-07 -3.45050242E-07 -3.42465270E-01 2.20899877E-07
0.00000000E+00 -4.96942328E-07 -3.46113732E-01 3.11517837E-07 0.00000000E+00
-1.29942709E-07 0.00000000E+00 0.00000000E+00 2.21907392E-07 -7.40678124E-03
7.78958445E-02 -2.64815493E-01 -1.29443172E-01 0.00000000E+00 1.08423149E-06
2.97028383E-02 5.41842674E-06 -4.90164098E-06 -7.79043982E-02 -2.64829909E-01
1.29434041E-01 0.00000000E+00 1.08423149E-06 2.97028383E-02 5.41842674E-06
4.90164098E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.43527284E-03 0.00000000E+00 0.00000000E+00 2.27117257E-02 0.00000000E+00
-1.58059292E-06 9.51305233E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.42465254E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 -3.46113720E-01 0.00000000E+00 -1.18389313E-08
-7.40678553E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.97046057E-02 7.79001656E-02 2.01898216E-07 -1.29438551E-01
-2.64822926E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97006954E-02
-7.79001656E-02 -2.01898216E-07 1.29438551E-01 -2.64822926E-01 -5.99065078E-07
3.25685097E-07 -3.11659504E-06 2.65728883E-07 0.00000000E+00 8.31958804E-06
-5.36246869E-07 0.00000000E+00 8.49511180E-01 0.00000000E+00 0.00000000E+00
-4.90466668E-01 2.58607806E-05 3.04186788E-09 6.21252796E-09 -9.80702916E-06
3.81721362E-07 0.00000000E+00 -5.84036637E-08 -9.94303318E-06 4.15999660E-07
0.00000000E+00 8.59472006E-03 0.00000000E+00 0.00000000E+00 -4.96217101E-03
-3.29873609E-07 1.60274885E-01 -3.20317556E-01 1.48739807E-01 0.00000000E+00
-1.60272949E-01 -2.60833751E-06 -1.48739439E-01 3.20310135E-01 1.60271503E-01
3.20303611E-01 1.48740022E-01 0.00000000E+00 -1.60272949E-01 -2.60833751E-06
-1.48739439E-01 -3.20310135E-01 1.65825739E-01 -1.42549770E-01 8.25845997E-07
-2.60067462E-01 0.00000000E+00 8.47095828E-07 5.74694834E-01 0.00000000E+00
3.67594507E-01 0.00000000E+00 0.00000000E+00 6.36689853E-01 1.92506357E-06
-5.94677782E-03 6.83841742E-03 1.42235967E-07 -3.10052764E-01 0.00000000E+00
5.63909504E-02 1.73499918E-07 -3.44028069E-01 0.00000000E+00 6.09146885E-04
0.00000000E+00 0.00000000E+00 1.05504776E-03 -6.35459450E-09 -2.67106217E-02
6.36684568E-02 -2.64445144E-01 0.00000000E+00 -2.67110782E-02 -1.99993582E-07
-2.64441959E-01 6.36712005E-02 -2.67108290E-02 -6.36726229E-02 -2.64437717E-01
0.00000000E+00 -2.67110782E-02 -1.99993582E-07 -2.64441959E-01 -6.36712005E-02
5.09182278E-01 3.12297155E-02 -1.17417853E-06 1.28405011E-01 0.00000000E+00
9.01774924E-06 1.02989933E+00 0.00000000E+00 -3.45922286E-01 0.00000000E+00
0.00000000E+00 -5.99154789E-01 2.10808548E-07 7.12467114E-02 -1.24105447E-01
-2.13813234E-06 1.63935990E-01 0.00000000E+00 -7.51766144E-01 -2.10495622E-06
2.97306999E-01 0.00000000E+00 5.48372813E-03 0.00000000E+00 0.00000000E+00
9.49809733E-03 4.58823171E-08 4.77051045E-02 -5.85263855E-02 -1.37841190E-01
0.00000000E+00 4.77074205E-02 -1.94940691E-06 -1.37841409E-01 -5.85272245E-02
4.77095013E-02 5.85279476E-02 -1.37841815E-01 0.00000000E+00 4.77074205E-02
-1.94940691E-06 -1.37841409E-01 5.85272245E-02 1.36738571E+00 -2.84336237E-01
1.44377324E-05 1.02552433E-01 0.00000000E+00 -1.29576176E-04 -4.05484085E-01
0.00000000E+00 2.58433182E-02 0.00000000E+00 0.00000000E+00 4.47610669E-02
-3.94845886E-06 3.10344650E-02 -1.16176153E-01 1.67071161E-05 1.00056489E-01
0.00000000E+00 -1.52561331E-01 1.46518155E-05 8.45916818E-02 0.00000000E+00
1.03440416E-02 0.00000000E+00 0.00000000E+00 1.79163907E-02 -2.60403389E-07
-3.75213817E-01 3.05817312E-01 -1.54178670E-02 0.00000000E+00 -3.75261010E-01
2.50312146E-05 -1.54292797E-02 3.05828855E-01 -3.75307575E-01 -3.05839915E-01
-1.54403543E-02 0.00000000E+00 -3.75261010E-01 2.50312146E-05 -1.54292797E-02
-3.05828855E-01 1.35478994E-04 -2.84354598E-05 -1.24070515E-01 8.90842568E-06
0.00000000E+00 1.31665747E+00 -5.03045334E-05 0.00000000E+00 -2.46634559E-06
0.00000000E+00 0.00000000E+00 1.38478663E-05 -7.21486787E-02 2.53389454E-06
-1.08435953E-05 -1.43840888E-01 9.39735673E-06 0.00000000E+00 -8.68652233E-06
-1.18578979E-01 5.82205495E-06 0.00000000E+00 9.08354091E-07 0.00000000E+00
0.00000000E+00 1.85709369E-06 6.68388471E-03 -5.28337518E-01 1.31263618E-01
-1.13920039E-01 0.00000000E+00 -3.66117614E-05 -2.50442840E-01 6.71454416E-07
2.83164374E-05 5.28254068E-01 1.31205743E-01 1.13915151E-01 0.00000000E+00
-3.66117614E-05 -2.50442840E-01 6.71454416E-07 -2.83164374E-05 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.24070476E-01 0.00000000E+00
0.00000000E+00 1.31665748E+00 0.00000000E+00 1.00099185E-06 -7.21489436E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -1.43840827E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.18578917E-01 0.00000000E+00 4.13162496E-09 6.68389406E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.50444444E-01
-5.28295865E-01 2.48937883E-08 -1.13917651E-01 1.31234571E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 -2.50441116E-01 5.28295865E-01 -2.48937883E-08
1.13917651E-01 1.31234571E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -7.23429725E-02 0.00000000E+00 0.00000000E+00 -3.50653651E-01
0.00000000E+00 9.95042770E-08 -2.32300991E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.48543193E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.18958621E+00 0.00000000E+00
-1.04858236E-08 4.58629086E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.51898435E-02 1.08590441E-01 -1.78970159E-08
1.29618963E-02 1.30721468E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.51895170E-02 -1.08590441E-01 1.78970159E-08 -1.29618963E-02 1.30721468E-02
-1.66421201E-07 1.16974101E-06 -7.23429716E-02 8.30122298E-07 0.00000000E+00
-3.50653678E-01 -1.32284397E-06 0.00000000E+00 3.73902944E-07 0.00000000E+00
0.00000000E+00 8.95534197E-07 -2.32300997E-01 2.30122048E-07 -2.87878900E-06
-9.48543191E-01 -5.62754370E-06 0.00000000E+00 3.08310075E-06 1.18958622E+00
6.78889319E-06 0.00000000E+00 -1.51670586E-07 0.00000000E+00 0.00000000E+00
-2.79037266E-07 4.58629117E-02 1.08590143E-01 1.30735487E-02 1.29622523E-02
0.00000000E+00 -2.12526466E-07 4.51896884E-02 1.83764270E-07 6.89632112E-08
-1.08590783E-01 1.30706409E-02 -1.29615157E-02 0.00000000E+00 -2.12526466E-07
4.51896884E-02 1.83764270E-07 -6.89632112E-08 8.20315091E-02 2.54745604E-01
8.30250090E-08 2.41213732E-01 0.00000000E+00 2.96843624E-06 -1.84367559E-01
0.00000000E+00 3.81399201E-02 0.00000000E+00 0.00000000E+00 6.60602516E-02
8.29048115E-07 2.91662206E-02 -3.19170171E-01 5.88552144E-06 -9.27649599E-01
0.00000000E+00 3.20767246E-01 -7.36719426E-06 1.14774292E+00 0.00000000E+00
-3.29276953E-02 0.00000000E+00 0.00000000E+00 -5.70324439E-02 -2.01534280E-07
-3.72781074E-02 1.71921880E-02 3.17439036E-02 0.00000000E+00 -3.72765969E-02
-4.01564569E-07 3.17438634E-02 1.71920441E-02 -3.72750227E-02 -1.71918669E-02
3.17438289E-02 0.00000000E+00 -3.72765969E-02 -4.01564569E-07 3.17438634E-02
-1.71920441E-02 -6.44059094E-01 -1.69947749E-01 -2.18246724E-08 -3.09103779E-01
0.00000000E+00 1.09368260E-07 -3.71649545E-01 0.00000000E+00 6.99260505E-02
0.00000000E+00 0.00000000E+00 1.21115532E-01 1.20761555E-06 8.50373040E-02
-1.56874467E+00 4.35043622E-07 1.91691338E-01 0.00000000E+00 2.00457691E+00
-5.13048548E-07 -4.66813543E-01 0.00000000E+00 8.19340658E-02 0.00000000E+00
0.00000000E+00 1.41913974E-01 -2.12418100E-07 8.73131221E-02 -4.37038646E-02
5.00157718E-02 0.00000000E+00 8.73124845E-02 -1.83723170E-08 5.00155634E-02
-4.37038744E-02 8.73118115E-02 4.37038719E-02 5.00153108E-02 0.00000000E+00
8.73124845E-02 -1.83723170E-08 5.00155634E-02 4.37038744E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.48341173E-07 0.00000000E+00
0.00000000E+00 -1.84530885E-07 0.00000000E+00 -6.67514341E-02 -6.11571143E-07
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -1.86113989E-07 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.70944699E-07 0.00000000E+00 1.00158006E+00 -9.58592929E-07 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.04723802E-03
2.63382868E-10 6.04709228E-03 4.54087499E-08 8.28747400E-08 0.00000000E+00
0.00000000E+00 0.00000000E+00 -6.04693535E-03 -2.63382868E-10 -6.04709228E-03
-4.54087499E-08 8.28747400E-08 -1.71615893E-08 -8.85110550E-10 4.25176607E-07
-2.51661990E-09 0.00000000E+00 5.60349033E-07 2.88771998E-09 0.00000000E+00
-6.40132238E-02 0.00000000E+00 0.00000000E+00 3.69580522E-02 1.26638207E-06
1.60464569E-10 -7.85105810E-09 4.55472568E-07 2.40575250E-09 0.00000000E+00
1.28122846E-08 -7.31764872E-07 -5.67445990E-09 0.00000000E+00 8.67453817E-01
0.00000000E+00 0.00000000E+00 -5.00824696E-01 4.03947840E-06 -9.07303933E-03
7.89797554E-03 -1.28910640E-03 0.00000000E+00 9.07277658E-03 -9.06703051E-09
1.28891428E-03 -7.89802006E-03 -9.07248792E-03 -7.89805277E-03 -1.28870785E-03
0.00000000E+00 9.07277658E-03 -9.06703051E-09 1.28891428E-03 7.89802006E-03
-1.41926543E-06 1.44225036E-07 7.45886300E-02 1.79321440E-07 0.00000000E+00
5.81614388E-02 4.82372456E-07 0.00000000E+00 5.33216345E-07 0.00000000E+00
0.00000000E+00 -1.25770229E-06 2.54739787E-01 1.72485502E-08 -4.89174815E-07
8.94392289E-02 2.03350069E-07 0.00000000E+00 6.82702948E-07 -1.56953327E-01
-4.76709788E-07 0.00000000E+00 -4.00168328E-06 0.00000000E+00 0.00000000E+00
9.04328917E-07 1.02199220E+00 -2.13227600E-03 -2.47557262E-02 -1.53192740E-02
0.00000000E+00 2.37482066E-07 -2.00840885E-03 1.47121321E-08 -3.15959372E-08
2.13440392E-03 -2.47534745E-02 1.53191966E-02 0.00000000E+00 2.37482066E-07
-2.00840885E-03 1.47121321E-08 3.15959372E-08 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.45886252E-02 0.00000000E+00 0.00000000E+00
5.81614041E-02 0.00000000E+00 -4.88989445E-07 2.54739803E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8.94392256E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.56953323E-01
0.00000000E+00 8.88656631E-07 1.02199220E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.00819512E-03 -2.13330043E-03
5.21181216E-08 -1.53192329E-02 -2.47546373E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 -2.00863387E-03 2.13330043E-03 -5.21181216E-08 1.53192329E-02
-2.47546373E-02 1.81778495E-01 2.42870389E-01 -5.52767669E-07 3.79658745E-01
0.00000000E+00 -2.34267731E-07 7.00628877E-02 0.00000000E+00 -1.50324057E-01
0.00000000E+00 0.00000000E+00 -2.60368906E-01 -1.04143455E-06 -1.05716106E-02
3.81893376E-01 7.91250576E-08 -1.52106025E-01 0.00000000E+00 -6.29399872E-01
-2.68545340E-07 3.78234168E-01 0.00000000E+00 5.22421943E-01 0.00000000E+00
0.00000000E+00 9.04861344E-01 1.36367196E-06 -1.03137910E-02 -2.81971566E-03
1.01228633E-02 0.00000000E+00 -1.03137979E-02 1.25372531E-08 1.01222991E-02
-2.81982132E-03 -1.03137988E-02 2.81994700E-03 1.01216922E-02 0.00000000E+00
-1.03137979E-02 1.25372531E-08 1.01222991E-02 2.81982132E-03
Total SCF Density R N= 946
1.27247340E-01 -1.38542864E-01 2.16670980E+00 -4.93188593E-07 1.30509709E-06
2.05340118E+00 -2.35324615E-02 7.91162710E-02 -7.00404155E-07 2.10540563E+00
-6.60423475E-23 2.31832632E-22 -1.70979998E-16 2.10672199E-20 2.05340124E+00
-8.74815076E-07 3.68354282E-07 -3.33295899E-02 -2.50000750E-07 2.77524526E-18
3.69469595E-02 3.50746354E-03 2.61505476E-03 -3.01961588E-07 -3.44620657E-02
-3.34230916E-22 3.12269454E-07 8.71377131E-02 3.61647447E-23 -1.36373495E-24
2.77524526E-18 -3.35673119E-22 -3.33295792E-02 -3.07645256E-18 5.36929194E-22
3.69469626E-02 -1.52294975E-03 3.84069341E-02 1.26280607E-06 9.17760463E-02
2.75899431E-22 1.32780899E-06 3.51476713E-02 8.22308396E-23 4.42826406E-01
1.46425601E-19 -3.69275689E-18 -5.63953468E-23 -8.82409398E-18 1.74340552E-07
1.58479477E-22 -3.37938119E-18 -2.22885240E-07 -2.31854569E-17 2.08650267E+00
-4.52116405E-23 -2.06878370E-23 4.51255772E-19 -2.85570894E-23 -5.41937716E-03
-4.20814725E-18 3.53205623E-22 5.05381840E-02 2.34699529E-21 2.29456248E-06
4.44345140E-01 -2.63771170E-03 6.65228272E-02 -1.16562257E-06 1.58960716E-01
5.97977664E-22 -1.39468350E-06 6.08774863E-02 -8.51162492E-23 6.83462866E-02
-1.33591207E-16 -4.52796796E-21 5.21745907E-01 1.62890702E-06 7.45349829E-07
-5.41944789E-03 -2.94205345E-07 4.51255761E-19 5.05381155E-02 -3.87141806E-07
-4.20814726E-18 7.25195768E-07 1.54590199E-20 -3.69991637E-17 8.26318370E-07
4.44345079E-01 -1.44907781E-03 3.92689088E-02 -9.18511357E-08 4.87721607E-02
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1.61719663E-19 -1.60369410E-19 -4.38890159E-18 -1.55628334E-16 -1.24618315E-18
1.98042048E+00 1.64830472E-02 -2.11460549E-02 1.78023421E-07 1.26760215E-02
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1.14477630E-06 -1.69312117E-02 -7.70919223E-03 -2.00148458E-07 -2.46400944E-04
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1.27731258E-07 1.04998149E-08 -1.51181113E-02 -7.34876974E-08 7.65324784E-08
2.72783074E-09 -2.29738544E-03 -1.06161435E-08 -1.23904778E-09 5.54949848E-04
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1.98041949E+00 7.70457316E-02 -7.08910304E-02 -1.92239498E-07 -7.64356530E-02
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1.01044936E-07 5.80990932E-02 -2.08106328E-02 -3.32018549E-01 -1.92345393E-06
2.89146930E-01 9.02300661E-02 -1.16616083E-06 -2.15864261E-03 7.45344864E-03
5.53375220E-07 2.44462913E-02 -1.26792658E-01 2.70500230E-03 5.73926950E-07
1.55021277E-02 -1.45038964E-01 -1.91051815E-03 -3.24083737E-08 4.66780918E-03
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7.67737037E-02 1.58121609E-01 5.70412621E-07 4.56047660E-02 1.64626547E+00
1.64831890E-02 -2.11447008E-02 6.27118533E-02 1.26749869E-02 -1.74056064E-18
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4.08691721E-04 -8.78678253E-21 9.85625987E-05 2.26490525E-20 -1.45931009E-20
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1.94427444E+00 1.86250829E-01 -1.49104740E-01 1.67459916E-01 4.48414685E-02
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5.94050645E-02 -7.64343188E-02 -1.64929591E-18 -5.08710800E-02 1.71642667E-01
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1.42944086E-02 -8.82358233E-02 -5.42270304E-02 -4.49385530E-02 -4.56041637E-02
1.82980419E+00 -5.16923794E-18 4.13824771E-18 -2.88500192E-18 -1.24507492E-18
-3.17547579E-02 -7.07704027E-18 1.61410908E-18 1.37892622E-01 6.77628711E-18
2.08270994E-01 -2.13664109E-02 -1.82892480E-17 -6.83820460E-18 -5.98992622E-20
2.06855699E-19 3.96689219E-18 6.78193634E-19 -8.05954787E-03 7.49176002E-20
4.86512741E-18 4.29918493E-19 -1.51191971E-02 4.68209166E-20 2.29731939E-03
5.55003420E-04 -1.61726038E-19 -1.60357919E-19 2.50876065E-18 -1.51294445E-20
4.13179497E-18 -6.99683832E-02 -9.77150737E-02 4.45170852E-02 -1.42947791E-02
7.67691843E-02 4.38861055E-18 -1.55628488E-16 1.28538927E-18 1.98041848E+00
1.64830472E-02 -2.11460549E-02 1.78023421E-07 1.26760215E-02 6.27138655E-02
4.76500857E-08 -8.74432182E-03 -3.25106573E-02 2.68904837E-03 -1.14477630E-06
1.69312117E-02 -7.70919223E-03 -2.00148458E-07 -2.46400944E-04 1.88378498E-03
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4.08880532E-04 3.15855601E-04 -9.03778694E-04 -1.39630644E-08 5.25980283E-04
-4.07973702E-04 1.38571563E-08 -2.54042910E-02 3.41675913E-02 1.99452253E-02
9.77170641E-02 3.48467306E-03 -1.22591267E-07 -2.43919337E-02 9.03901956E-02
-2.54037155E-02 -3.41687003E-02 1.99448611E-02 9.77150737E-02 1.94427404E+00
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1.37891929E-01 4.37229733E-07 8.06312188E-08 1.71659067E-06 2.08275426E-01
2.59197871E-07 -9.56637917E-07 -2.13682081E-02 -3.55289348E-09 3.55500290E-09
-8.05850530E-03 1.32703116E-08 -1.27731258E-07 1.04998149E-08 -1.51181113E-02
-7.34876974E-08 -7.65324784E-08 2.72783074E-09 2.29738544E-03 1.06161435E-08
-1.23904778E-09 5.54949848E-04 -9.77164422E-02 7.67699054E-02 -1.42939905E-02
4.45190192E-02 -1.22591267E-07 -6.99684351E-02 -7.06357148E-07 5.08731226E-07
9.77157287E-02 7.67732361E-02 1.42944086E-02 -4.45170852E-02 -4.14474352E-08
1.98041949E+00 7.70457316E-02 -7.08910304E-02 -1.92239498E-07 -7.64356530E-02
5.94067924E-02 3.13165383E-07 1.71640723E-01 -5.08710108E-02 1.69775541E-01
1.11391915E-07 -9.30736638E-02 1.81199540E-02 -1.73145691E-06 4.03629875E-03
-6.80139380E-03 9.41768272E-07 -8.95415370E-02 1.04888604E-01 -4.27332204E-02
9.20681599E-07 -8.84461194E-02 7.92508397E-02 9.87474188E-04 1.44375205E-08
-2.84141689E-03 -3.57045902E-03 -2.98850630E-08 1.99453996E-02 -5.42282988E-02
-8.82357310E-02 1.42937593E-02 -2.43919337E-02 -7.06357148E-07 -1.10610052E-01
1.48891545E-01 1.99446468E-02 5.42277078E-02 -8.82358233E-02 1.42947791E-02
-4.49396427E-02 -6.58104212E-07 1.82980058E+00 1.86247637E-01 -1.49107082E-01
5.61749099E-08 4.48444795E-02 1.67462322E-01 -1.01044936E-07 -5.80990932E-02
-2.08106328E-02 3.32018549E-01 -1.92345393E-06 2.89146930E-01 -9.02300661E-02
1.16616083E-06 2.15864261E-03 -7.45344864E-03 -5.53375220E-07 -2.44462913E-02
-1.26792658E-01 -2.70500230E-03 -5.73926950E-07 -1.55021277E-02 -1.45038964E-01
1.91051815E-03 -3.24083737E-08 4.66780918E-03 -8.45284434E-04 8.09419860E-09
-3.41683279E-02 -1.98118718E-02 5.42289667E-02 7.67737037E-02 -9.03901956E-02
-5.08731226E-07 -1.48891545E-01 1.40499719E-01 -3.41679177E-02 1.98106230E-02
5.42270304E-02 7.67691843E-02 -1.58121609E-01 -5.70412621E-07 -4.56047660E-02
1.64626547E+00
QEq coupling tensors R N= 36
1.95972665E-01 3.58740855E-07 -3.91945360E-01 -1.30495219E-17 1.04083409E-15
1.95972695E-01 -9.32098959E-02 3.38412696E-06 1.86419188E-01 -2.57221646E-19
-4.16333634E-17 -9.32092921E-02 -9.87501607E-02 2.67458870E-02 1.00089411E-02
-3.46944695E-17 -1.07407748E-18 8.87412196E-02 8.87402580E-02 -3.46350345E-07
1.00101127E-02 3.49903040E-07 2.67453469E-02 -9.87503707E-02 -9.87505945E-02
-2.67447728E-02 1.00113626E-02 1.11022302E-16 -4.01811254E-20 8.87392319E-02
8.87402580E-02 -3.46350345E-07 1.00101127E-02 -3.49903040E-07 -2.67453469E-02
-9.87503707E-02
Mulliken Charges R N= 6
6.23319437E-01 -4.66094542E-01 -5.39302802E-01 -5.39306156E-01 -5.39309780E-01
-5.39306156E-01
ONIOM Charges I N= 16
-2 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
ONIOM Multiplicities I N= 16
1 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Atom Layers I N= 6
1 1 1 1 1 1
Atom Modifiers I N= 6
0 0 0 0 0 0
Force Field I 0
Int Atom Modified Types I N= 6
0 0 0 0 0 0
Link Atoms I N= 6
0 0 0 0 0 0
Atom Modified MM Charges R N= 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Link Distances R N= 24
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Cartesian Gradient R N= 18
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
Dipole Moment R N= 3
5.56003716E-05 4.19911518E-01 -7.10201043E-15
Quadrupole Moment R N= 6
-5.82371280E+00 1.16474071E+01 -5.82369433E+00 1.06866002E-05 2.66453526E-15
-1.05167611E-17
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