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

----------------------- !PROPERTIES! ------------------------

-------------------------------------------------------------
# -----------------------------------------------------------
$ SCF_Energy
description: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -668.9137617107
# -----------------------------------------------------------
$ DFT_Energy
description: The DFT energy
geom. index: 1
prop. index: 1
Number of Alpha Electrons 51.9999516375
Number of Beta Electrons 51.9999516375
Total number of Electrons 103.9999032749
Exchange energy -69.7632913213
Correlation energy -4.1738826029
Correlation energy NL 0.0000000000
Exchange-Correlation energy -73.9371739242
Embedding correction 0.0000000000
Total DFT Energy (No VdW correction) -668.9137617107
# -----------------------------------------------------------
$ Mayer_Pop
description: The Mayer population analysis
geom. index: 1
prop. index: 1
Number of atoms : 27
Threshold for printing : 0.1000000
Number of bond orders printed : 29
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 0 6.1399 6.0000 -0.1399 3.9713 3.9713 -0.0000
1 0 0.8543 1.0000 0.1457 0.9348 0.9348 0.0000
2 0 7.7663 7.0000 -0.7663 2.9013 2.9013 0.0000
3 0 6.1115 6.0000 -0.1115 3.9327 3.9327 -0.0000
4 0 6.1571 6.0000 -0.1571 3.9198 3.9198 -0.0000
5 0 0.8670 1.0000 0.1330 0.9380 0.9380 -0.0000
6 0 0.8605 1.0000 0.1395 0.9359 0.9359 -0.0000
7 0 5.7427 6.0000 0.2573 3.8685 3.8685 0.0000
8 0 6.1241 6.0000 -0.1241 3.9209 3.9209 0.0000
9 0 0.8608 1.0000 0.1392 0.9357 0.9357 -0.0000
10 0 6.1406 6.0000 -0.1406 3.9519 3.9519 -0.0000
11 0 0.8230 1.0000 0.1770 0.9379 0.9379 -0.0000
12 0 0.6411 1.0000 0.3589 0.8463 0.8463 0.0000
13 0 0.5529 1.0000 0.4471 0.8070 0.8070 -0.0000
14 0 6.4952 6.0000 -0.4952 3.8012 3.8012 0.0000
15 0 0.8360 1.0000 0.1640 0.9400 0.9400 -0.0000
16 0 0.8315 1.0000 0.1685 0.9307 0.9307 0.0000
17 0 5.4475 6.0000 0.5525 3.9171 3.9171 -0.0000
18 0 0.7976 1.0000 0.2024 0.9324 0.9324 -0.0000
19 0 8.3976 8.0000 -0.3976 2.1425 2.1425 -0.0000
20 0 8.5484 8.0000 -0.5484 1.9584 1.9584 -0.0000
 21 0 6.5119 6.0000 -0.5119 3.8134 3.8134 -0.0000
22 0 5.4229 6.0000 0.5771 3.9971 3.9971 0.0000
23 0 8.5655 8.0000 -0.5655 1.9625 1.9625 0.0000
24 0 0.8390 1.0000 0.1610 0.9380 0.9380 -0.0000
25 0 0.8272 1.0000 0.1728 0.9313 0.9313 0.0000
26 0 0.8380 1.0000 0.1620 0.9365 0.9365 -0.0000
Bond orders larger than 0.1000000
Atom A A.N. of A Atom B A.N. of B Bond
order
0 6 3 6
1.455808
0 6 4 6
1.447801
0 6 6 1
0.926524
1 1 10 6
0.926778
2 7 7 6
0.823719
2 7 12 1
0.815370
2 7 13 1
0.509122
2 7 17 6
0.661758
3 6 9 1
0.929541
3 6 10 6
1.445633
4 6 5 1
0.921749
4 6 7 6
1.431631
7 6 8 6
1.443758
8 6 10 6
1.439091
8 6 11 1
0.908642
13 1 23 8
0.295207
14 6 15 1
0.932320
14 6 16 1
0.924370
14 6 17 6
0.986485
14 6 18 1
0.934834
17 6 19 8
1.958208
17 6 20 8
0.266642
20 8 22 6
1.458278
20 8 23 8
0.100474
21 6 22 6
0.985707
 21 6 24 1
0.942789
21 6 25 1
0.936708
21 6 26 1
0.940735
22 6 23 8
1.512121
# -----------------------------------------------------------
$ VdW_Correction
description: The Van der Waals Correction
geom. index: 1
prop. index: 1
Van der Waals Correction: -0.0472406428
# -----------------------------------------------------------
$ SCF_Electric_Properties
description: The SCF Calculated Electric Properties
geom. index: 1
prop. index: 1
Filename : ts1b-irc.scfp
Do Dipole Moment Calculation : true
Do Quadrupole Moment Calculation : false
Do Polarizability Calculation : false
** Dipole moment part of electric properties **
Magnitude of dipole moment (Debye) : 4.9054872472
Electronic Contribution:
0
0 -0.536151
1 -3.638461
2 2.145249
Nuclear Contribution:
0
0 -1.299344
1 3.679423
2 -1.550354
Total Dipole moment:
0
0 -1.835496
1 0.040962
2 0.594895
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 1
Coordinates:
0 C -2.877280000000 -1.241970000000 1.965770000000
1 H -0.309410000000 -3.359620000000 2.670850000000
2 N -0.294240000000 0.040560000000 -0.410620000000
3 C -2.169900000000 -2.272940000000 2.586490000000
4 C -2.273820000000 -0.488500000000 0.958660000000
5 H -2.817380000000 0.322610000000 0.479590000000
6 H -3.896260000000 -1.018740000000 2.267190000000
7 C -0.964250000000 -0.780820000000 0.576030000000
8 C -0.249650000000 -1.814420000000 1.181930000000
9 H -2.637570000000 -2.853390000000 3.376490000000
10 C -0.861130000000 -2.557120000000 2.190890000000
11 H 0.770370000000 -2.012400000000 0.874190000000
12 H -0.958130000000 0.547120000000 -0.998590000000
13 H 0.406660000000 -0.476560000000 -1.110620000000
14 C 0.056000000000 2.438170000000 0.452360000000
15 H -0.515890000000 2.763090000000 -0.418710000000
16 H -0.599200000000 2.384790000000 1.331330000000
17 C 0.698970000000 1.091860000000 0.250120000000
18 H 0.851050000000 3.159570000000 0.645140000000
19 O 1.593140000000 0.612440000000 0.891450000000
20 O 1.385950000000 1.571380000000 -1.610170000000
21 C 2.944160000000 0.917970000000 -3.280030000000
22 C 1.859000000000 0.588390000000 -2.269710000000
23 O 1.492450000000 -0.615420000000 -2.119740000000
24 H 2.800270000000 1.931820000000 -3.664620000000
25 H 3.916750000000 0.889520000000 -2.772600000000
26 H 2.958650000000 0.193150000000 -4.097260000000