Condensed to atoms (all electrons):

1 2 3 4 5 6

1 C 4.973293 0.492530 -0.070107 -0.039346 -0.025537 0.457034

2 C 0.492530 4.854173 0.492530 -0.025537 -0.036391 -0.025537

3 C -0.070107 0.492530 4.973293 0.457034 -0.025537 -0.039346

4 C -0.039346 -0.025537 0.457034 4.973293 0.492530 -0.070107

5 C -0.025537 -0.036391 -0.025537 0.492530 4.854173 0.492530

6 C 0.457034 -0.025537 -0.039346 -0.070107 0.492530 4.973293

7 H 0.361714 -0.030522 0.005325 0.000221 0.003122 -0.029914

8 H 0.005325 -0.030522 0.361714 -0.029914 0.003122 0.000221

9 H 0.000221 0.003122 -0.029914 0.361714 -0.030522 0.005325

10 H -0.029914 0.003122 0.000221 0.005325 -0.030522 0.361714

11 O 0.000693 -0.000010 -0.000010 0.004105 -0.066256 0.004180

12 O -0.000010 -0.000010 0.000693 0.004180 -0.066256 0.004105

13 O 0.004105 -0.066256 0.004180 0.000693 -0.000010 -0.000010

14 O 0.004180 -0.066256 0.004105 -0.000010 -0.000010 0.000693

15 N 0.003338 -0.000011 0.003338 -0.037881 0.157838 -0.037881

16 N -0.037881 0.157838 -0.037881 0.003338 -0.000011 0.003338

7 8 9 10 11 12

1 C 0.361714 0.005325 0.000221 -0.029914 0.000693 -0.000010

2 C -0.030522 -0.030522 0.003122 0.003122 -0.000010 -0.000010

3 C 0.005325 0.361714 -0.029914 0.000221 -0.000010 0.000693

4 C 0.000221 -0.029914 0.361714 0.005325 0.004105 0.004180

5 C 0.003122 0.003122 -0.030522 -0.030522 -0.066256 -0.066256

6 C -0.029914 0.000221 0.005325 0.361714 0.004180 0.004105

7 H 0.529900 -0.000131 0.000010 -0.004805 0.000002 0.000000

8 H -0.000131 0.529900 -0.004805 0.000010 0.000000 0.000002

9 H 0.000010 -0.004805 0.529900 -0.000131 0.000130 0.014195

10 H -0.004805 0.000010 -0.000131 0.529900 0.014195 0.000130

11 O 0.000002 0.000000 0.000130 0.014195 8.221045 -0.085218

12 O 0.000000 0.000002 0.014195 0.000130 -0.085218 8.221045

 13 O 0.000130 0.014195 0.000002 0.000000 -0.000000 0.000000

14 O 0.014195 0.000130 0.000000 0.000002 0.000000 -0.000000

15 N -0.000046 -0.000046 -0.008650 -0.008650 0.253958 0.253958

16 N -0.008650 -0.008650 -0.000046 -0.000046 -0.000000 -0.000000

13 14 15 16

1 C 0.004105 0.004180 0.003338 -0.037881

2 C -0.066256 -0.066256 -0.000011 0.157838

3 C 0.004180 0.004105 0.003338 -0.037881

4 C 0.000693 -0.000010 -0.037881 0.003338

5 C -0.000010 -0.000010 0.157838 -0.000011

6 C -0.000010 0.000693 -0.037881 0.003338

7 H 0.000130 0.014195 -0.000046 -0.008650

8 H 0.014195 0.000130 -0.000046 -0.008650

9 H 0.000002 0.000000 -0.008650 -0.000046

10 H 0.000000 0.000002 -0.008650 -0.000046

11 O -0.000000 0.000000 0.253958 -0.000000

12 O 0.000000 -0.000000 0.253958 -0.000000

13 O 8.221045 -0.085218 -0.000000 0.253958

14 O -0.085218 8.221045 -0.000000 0.253958

15 N -0.000000 -0.000000 6.124468 0.000000

16 N 0.253958 0.253958 0.000000 6.124468

Mulliken charges:

1 C -0.099636

2 C 0.277737

3 C -0.099636

4 C -0.099636

5 C 0.277737

6 C -0.099636

7 H 0.159448

8 H 0.159448
 9 H 0.159448

10 H 0.159448

11 O -0.346814

12 O -0.346814

13 O -0.346814

14 O -0.346814

15 N 0.296267

16 N 0.296267

Sum of Mulliken charges = -0.00000

Mulliken charges with hydrogens summed into heavy atoms:

1 C 0.059812

2 C 0.277737

3 C 0.059812

4 C 0.059812

5 C 0.277737

6 C 0.059812

11 O -0.346814

12 O -0.346814

13 O -0.346814

14 O -0.346814

15 N 0.296267

16 N 0.296267

Electronic spatial extent (au): <R**2>= 2551.5138

Charge= 0.0000 electrons

Dipole moment (field-independent basis, Debye):

X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000

Quadrupole moment (field-independent basis, Debye-Ang):

XX= -65.5352 YY= -62.5844 ZZ= -99.4764

XY= 0.0000 XZ= 0.0000 YZ= 0.0000

Traceless Quadrupole moment (field-independent basis, Debye-Ang):

 XX= 10.3301 YY= 13.2809 ZZ= -23.6111

XY= 0.0000 XZ= 0.0000 YZ= 0.0000

Octapole moment (field-independent basis, Debye-Ang**2):

XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000

XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000

YYZ= -0.0000 XYZ= 0.0000

Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX= -57.4775 YYYY= -425.5227 ZZZZ= -3052.7847 XXXY= -0.0000

XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000

ZZZY= -0.0000 XXYY= -91.5057 XXZZ= -402.0198 YYZZ= -547.0074

XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000

N-N= 6.378390447516D+02 E-N=-2.772914558301D+03 KE= 6.344216481038D+02

Symmetry AG KE= 1.934348646683D+02

Symmetry B1G KE= 7.167330783212D+00

Symmetry B2G KE= 6.180386029461D+00

Symmetry B3G KE= 1.116081278588D+02

Symmetry AU KE= 4.876026768632D+00

Symmetry B1U KE= 1.910795778652D+02

Symmetry B2U KE= 1.144773469823D+02

Symmetry B3U KE= 5.597987147814D+00

Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

***** Axes restored to original set *****

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Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 6 0.000000000 -0.011259487 0.013528418

2 6 -0.000000000 -0.018834269 0.000000000

3 6 -0.000000000 -0.011259487 -0.013528418

4 6 0.000000000 0.011259487 -0.013528418

 5 6 -0.000000000 0.018834269 -0.000000000

6 6 -0.000000000 0.011259487 0.013528418

7 1 -0.000000000 0.004083081 -0.009867036

8 1 0.000000000 0.004083081 0.009867036

9 1 0.000000000 -0.004083081 0.009867036

10 1 -0.000000000 -0.004083081 -0.009867036

11 8 0.000000000 -0.055567018 -0.063606683

12 8 0.000000000 -0.055567018 0.063606683

13 8 -0.000000000 0.055567018 0.063606683

14 8 0.000000000 0.055567018 -0.063606683

15 7 0.000000000 0.066525156 0.000000000

16 7 0.000000000 -0.066525156 -0.000000000

-------------------------------------------------------------------

Cartesian Forces: Max 0.066525156 RMS 0.028791623

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