P1-Opt Property

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

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# -----------------------------------------------------------
$ SCF_Energy
description: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -668.8163325033
# -----------------------------------------------------------
$ DFT_Energy
description: The DFT energy
geom. index: 1
prop. index: 1
Number of Alpha Electrons 52.0000638008
Number of Beta Electrons 52.0000638008
Total number of Electrons 104.0001276016
Exchange energy -69.7590227818
Correlation energy -4.1791274469
Correlation energy NL 0.0000000000
Exchange-Correlation energy -73.9381502286
Embedding correction 0.0000000000
Total DFT Energy (No VdW correction) -668.8163325033
# -----------------------------------------------------------
$ 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 : 47
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 6.3022 6.0000 -0.3022 4.3076 4.3076 -0.0000
1 0 0.8288 1.0000 0.1712 0.9235 0.9235 0.0000
2 0 6.9764 7.0000 0.0236 2.5617 2.5617 0.0000
3 0 6.2510 6.0000 -0.2510 4.3184 4.3184 -0.0000
4 0 5.8398 6.0000 0.1602 4.3548 4.3548 0.0000
5 0 0.8619 1.0000 0.1381 0.9658 0.9658 -0.0000
6 0 0.8319 1.0000 0.1681 0.9224 0.9224 -0.0000
7 0 6.1668 6.0000 -0.1668 4.6369 4.6369 -0.0000
8 0 5.9141 6.0000 0.0859 4.3708 4.3708 0.0000
9 0 0.8470 1.0000 0.1530 0.9432 0.9432 -0.0000
10 0 6.3869 6.0000 -0.3869 4.2958 4.2958 0.0000
11 0 0.8154 1.0000 0.1846 0.9554 0.9554 -0.0000
12 0 0.7260 1.0000 0.2740 0.9029 0.9029 -0.0000
13 0 0.6273 1.0000 0.3727 0.8859 0.8859 0.0000
14 0 6.3310 6.0000 -0.3310 3.3864 3.3864 0.0000
15 0 0.8206 1.0000 0.1794 0.9015 0.9015 -0.0000
16 0 0.8200 1.0000 0.1800 0.9462 0.9462 -0.0000
17 0 6.7014 6.0000 -0.7014 4.9899 4.9899 0.0000
18 0 0.7980 1.0000 0.2020 0.9249 0.9249 0.0000
19 0 8.1926 8.0000 -0.1926 2.1018 2.1018 0.0000
20 0 8.2622 8.0000 -0.2622 1.6357 1.6357 -0.0000
21 0 6.4473 6.0000 -0.4473 3.6504 3.6504 -0.0000
22 0 5.8451 6.0000 0.1549 3.3893 3.3893 -0.0000
23 0 7.9379 8.0000 0.0621 2.2681 2.2681 0.0000
24 0 0.7857 1.0000 0.2143 0.9234 0.9234 -0.0000
25 0 0.8277 1.0000 0.1723 0.9309 0.9309 -0.0000
26 0 0.8550 1.0000 0.1450 0.9394 0.9394 -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
1.652598
0 6 4 6
1.570138
0 6 5 1
0.115499
0 6 6 1
0.897238
0 6 7 6
0.123328
0 6 8 6 -
0.110927
1 1 10 6
0.892657
2 7 7 6
1.376644
2 7 8 6 -
0.528730
2 7 12 1
0.862299
2 7 17 6
0.990586
2 7 19 8 -
0.102893
3 6 9 1
0.869817
3 6 10 6
1.687973
4 6 5 1
0.752081
4 6 7 6
1.775951
4 6 8 6
0.478994
5 1 7 6
0.125462
7 6 8 6
1.529719
7 6 14 6 -
0.140497
7 6 19 8 -
0.315504
8 6 10 6
1.626044
8 6 11 1
0.801836
8 6 14 6
0.115819
8 6 17 6
0.130820
8 6 19 8
0.345877
13 1 23 8
0.750345
14 6 15 1
0.987272
14 6 16 1
0.973907
14 6 17 6
0.725358
14 6 18 1
0.988402
14 6 19 8 -
0.221617
14 6 20 8 -
0.169287
14 6 23 8
0.105861
17 6 19 8
1.957396
17 6 20 8
1.169555
17 6 23 8
0.124322
19 8 20 8
0.115177
19 8 22 6
0.222800
19 8 23 8
0.123637
20 8 21 6 -
0.125401
20 8 22 6
0.718233
21 6 22 6
0.975322
21 6 24 1
0.942563
21 6 25 1
0.977599
21 6 26 1
0.929997
22 6 23 8
1.255799
# -----------------------------------------------------------
$ VdW_Correction
description: The Van der Waals Correction
geom. index: 1
prop. index: 1
Van der Waals Correction: -0.0477339206
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 2
prop. index: 1
SCF Energy: -668.8612663939
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 2
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 2
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 3
prop. index: 1
SCF Energy: -668.8863233246
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 3
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 3
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 4
prop. index: 1
SCF Energy: -668.9083485804
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 4
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 4
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 5
prop. index: 1
SCF Energy: -668.9314159290
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 5
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 5
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 6
prop. index: 1
SCF Energy: -668.9557105222
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 6
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 6
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 7
prop. index: 1
SCF Energy: -668.9805739210
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 7
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 7
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 8
prop. index: 1
SCF Energy: -669.0055547702
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 8
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 8
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 9
prop. index: 1
SCF Energy: -669.0302318587
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 9
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 9
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 10
prop. index: 1
SCF Energy: -669.0527635110
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 10
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 10
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 11
prop. index: 1
SCF Energy: -669.0701805694
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 11
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 11
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 12
prop. index: 1
SCF Energy: -669.0855331871
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 12
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 12
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 13
prop. index: 1
SCF Energy: -669.0965167421
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 13
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 13
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 14
prop. index: 1
SCF Energy: -669.0976587706
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 14
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 14
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 15
prop. index: 1
SCF Energy: -669.1129827442
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 15
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 15
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 16
prop. index: 1
SCF Energy: -669.1042270776
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 16
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 16
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 17
prop. index: 1
SCF Energy: -669.1204773548
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 17
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 17
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 18
prop. index: 1
SCF Energy: -669.1215333693
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 18
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 18
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 19
prop. index: 1
SCF Energy: -669.1263610103
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 19
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 19
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 20
prop. index: 1
SCF Energy: -669.1278788199
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 20
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 20
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 21
prop. index: 1
SCF Energy: -669.1285346898
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 21
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 21
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 22
prop. index: 1
SCF Energy: -669.1290968277
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 22
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 22
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 23
prop. index: 1
SCF Energy: -669.1294636518
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 23
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 23
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 24
prop. index: 1
SCF Energy: -669.1297953000
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 24
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 24
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 25
prop. index: 1
SCF Energy: -669.1302541335
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 25
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 25
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 26
prop. index: 1
SCF Energy: -669.1306039995
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 26
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 26
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 27
prop. index: 1
SCF Energy: -669.1311091072
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 27
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 27
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 28
prop. index: 1
SCF Energy: -669.1319232761
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 28
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 28
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 29
prop. index: 1
SCF Energy: -669.1333010294
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 29
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 29
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 30
prop. index: 1
SCF Energy: -669.1358099737
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 30
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 30
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 31
prop. index: 1
SCF Energy: -669.1393141849
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 31
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 31
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 32
prop. index: 1
SCF Energy: -669.1427771212
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 32
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 32
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 33
prop. index: 1
SCF Energy: -669.1465739330
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 33
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 33
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 34
prop. index: 1
SCF Energy: -669.1524011049
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 34
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 34
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 35
prop. index: 1
SCF Energy: -669.1588019725
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 35
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 35
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 36
prop. index: 1
SCF Energy: -669.1616885160
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 36
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 36
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 37
prop. index: 1
SCF Energy: -669.1660952275
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 37
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 37
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 38
prop. index: 1
SCF Energy: -669.1685526511
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 38
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 38
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 39
prop. index: 1
SCF Energy: -669.1704009997
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 39
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 39
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 40
prop. index: 1
SCF Energy: -669.1715616551
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 40
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 40
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 41
prop. index: 1
SCF Energy: -669.1723466685
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 41
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 41
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 42
prop. index: 1
SCF Energy: -669.1728181305
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 42
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 42
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 43
prop. index: 1
SCF Energy: -669.1734743646
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 43
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 43
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 44
prop. index: 1
SCF Energy: -669.1738611471
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 44
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 44
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 45
prop. index: 1
SCF Energy: -669.1740927784
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 45
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 45
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 46
prop. index: 1
SCF Energy: -669.1741828180
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 46
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 46
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 47
prop. index: 1
SCF Energy: -669.1742579164
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 47
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 47
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 48
prop. index: 1
SCF Energy: -669.1743131688
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 48
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 48
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 49
prop. index: 1
SCF Energy: -669.1743707004
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 49
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 49
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 50
prop. index: 1
SCF Energy: -669.1744474256
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 50
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 50
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 51
prop. index: 1
SCF Energy: -669.1749856397
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 51
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 51
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 52
prop. index: 1
SCF Energy: -669.1743812514
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 52
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 52
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 53
prop. index: 1
SCF Energy: -669.1745402514
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 53
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 53
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 54
prop. index: 1
SCF Energy: -669.1749727237
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 54
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 54
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 55
prop. index: 1
SCF Energy: -669.1751521008
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 55
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 55
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 56
prop. index: 1
SCF Energy: -669.1753423540
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 56
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 56
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 57
prop. index: 1
SCF Energy: -669.1754024421
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 57
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 57
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 58
prop. index: 1
SCF Energy: -669.1756180736
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 58
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 58
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 59
prop. index: 1
SCF Energy: -669.1751098603
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 59
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 59
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 60
prop. index: 1
SCF Energy: -669.1747051767
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 60
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 60
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 61
prop. index: 1
SCF Energy: -669.1753036497
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 61
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 61
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 62
prop. index: 1
SCF Energy: -669.1759903645
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 62
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 62
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 63
prop. index: 1
SCF Energy: -669.1761796756
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 63
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 63
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 64
prop. index: 1
SCF Energy: -669.1766073132
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 64
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 64
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 65
prop. index: 1
SCF Energy: -669.1767784937
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 65
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 65
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 66
prop. index: 1
SCF Energy: -669.1771741697
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 66
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 66
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 67
prop. index: 1
SCF Energy: -669.1774650477
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 67
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 67
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 68
prop. index: 1
SCF Energy: -669.1779626857
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 68
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 68
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 69
prop. index: 1
SCF Energy: -669.1784847926
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 69
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 69
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 70
prop. index: 1
SCF Energy: -669.1790624193
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 70
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 70
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 71
prop. index: 1
SCF Energy: -669.1792183144
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 71
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 71
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 72
prop. index: 1
SCF Energy: -669.1793221181
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 72
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 72
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 73
prop. index: 1
SCF Energy: -669.1795590615
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 73
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 73
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 74
prop. index: 1
SCF Energy: -669.1796744239
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 74
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 74
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 75
prop. index: 1
SCF Energy: -669.1798667385
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 75
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 75
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 76
prop. index: 1
SCF Energy: -669.1800254948
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 76
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 76
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 77
prop. index: 1
SCF Energy: -669.1800241964
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 77
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 77
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 78
prop. index: 1
SCF Energy: -669.1800957417
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 78
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 78
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 79
prop. index: 1
SCF Energy: -669.1802061348
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 79
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 79
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 80
prop. index: 1
SCF Energy: -669.1803549519
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 80
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 80
prop. index: 1
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 81
prop. index: 1
SCF Energy: -669.1805118622
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 81
prop. index: 1
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 81
prop. index: 1
# -----------------------------------------------------------
$ SCF_Electric_Properties
description: The SCF Calculated Electric Properties
geom. index: 81
prop. index: 1
Filename : p1-opt.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) : 1.5823978534
Electronic Contribution:
0
0 -2.108215
1 -0.732684
2 5.556715
Nuclear Contribution:
0
0 2.004354
1 1.087248
2 -6.057781
Total Dipole moment:
0
0 -0.103860
1 0.354564
2 -0.501065
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 1
Coordinates:
0 C -3.113160000000 2.551950000000 -0.838810000000
1 H -0.656180000000 0.453180000000 0.218990000000
2 N -0.543000000000 3.218880000000 -3.481760000000
3 C -2.453830000000 1.605500000000 -0.050740000000
4 C -2.485120000000 3.083940000000 -1.968990000000
5 H -3.009240000000 3.817160000000 -2.569080000000
6 H -4.112040000000 2.873760000000 -0.573970000000
7 C -1.184940000000 2.674430000000 -2.320920000000
8 C -0.531820000000 1.717010000000 -1.520030000000
9 H -2.942130000000 1.194710000000 0.823490000000
10 C -1.165030000000 1.187990000000 -0.391450000000
11 H 0.466050000000 1.381130000000 -1.772250000000
12 H -1.236640000000 3.619120000000 -4.135110000000
13 H 1.036920000000 2.677940000000 -4.589810000000
14 C -0.128980000000 5.450450000000 -2.635080000000
15 H -0.917720000000 5.870520000000 -3.296790000000
16 H -0.583560000000 5.226380000000 -1.645900000000
17 C 0.488080000000 4.210700000000 -3.255840000000
18 H 0.646120000000 6.233650000000 -2.481600000000
19 O 1.356190000000 3.796860000000 -2.492970000000
20 O 1.016670000000 4.622260000000 -4.447030000000
21 C 2.489560000000 4.128670000000 -6.469930000000
22 C 2.649530000000 3.778270000000 -5.025710000000
23 O 2.054660000000 2.813260000000 -4.566030000000
24 H 2.073580000000 5.153860000000 -6.557820000000
25 H 3.478980000000 4.091480000000 -6.971400000000
26 H 1.802510000000 3.416360000000 -6.974970000000
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 2
Coordinates:
0 C -3.114944298519 2.519683645497 -0.882092873359
1 H -0.626945802597 0.455851476823 0.160967833758
2 N -0.544317833163 3.258472368225 -3.490357273865
3 C -2.444850047724 1.576796252379 -0.102420092161
4 C -2.489345206621 3.075948476828 -1.998140767949
5 H -3.020150728159 3.808640597712 -2.595034401673
6 H -4.121924170055 2.821325979878 -0.620912847386
7 C -1.184030917621 2.693774542652 -2.345019222539
8 C -0.519071557757 1.742299917516 -1.557712768587
9 H -2.930883498280 1.145537465328 0.764296975823
10 C -1.147671059788 1.189242713009 -0.442260746531
11 H 0.485919013930 1.432184515435 -1.812543114384
12 H -1.235892294860 3.650478219188 -4.135625071644
13 H 1.134021078297 2.463724713594 -4.465344614667
14 C -0.101523603909 5.548931524451 -2.605318704217
15 H -0.888270689081 5.967668468943 -3.256457245240
16 H -0.537409804232 5.325110385100 -1.618202747924
17 C 0.500622865002 4.277840035677 -3.244391095558
18 H 0.678193695795 6.315325414633 -2.468268191295
19 O 1.399190605503 3.842162886901 -2.456869234291
20 O 0.993513622078 4.672908295683 -4.469430313733
21 C 2.408070182381 4.087195546342 -6.448395574653
22 C 2.601529591993 3.744466899844 -4.995869497322
23 O 2.114482186088 2.703125461404 -4.479545695067
24 H 1.962036130592 5.089899166703 -6.526317004845
25 H 3.382943571832 4.084707271839 -6.962308387531
26 H 1.742168968875 3.356117758415 -6.937937323160
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 3
Coordinates:
0 C -3.093728044961 2.476171707667 -0.949771995506
1 H -0.568559179389 0.459404138193 0.085930984826
2 N -0.521824234186 3.296856075890 -3.519243386271
3 C -2.410752282542 1.539950987772 -0.176126456841
4 C -2.470596096991 3.059799873277 -2.049907232295
5 H -3.008812323200 3.790062035460 -2.645236441737
6 H -4.110274179272 2.753451825044 -0.695280804333
7 C -1.158226861536 2.710113074990 -2.389564386978
8 C -0.479153493001 1.767450450378 -1.612718997554
9 H -2.894030755341 1.086481473794 0.681681704924
10 C -1.103183007671 1.188451672614 -0.511712627270
11 H 0.534613827612 1.488906280101 -1.867708903345
12 H -1.210730114531 3.682097343682 -4.157675372444
13 H 1.041677764809 2.495437188115 -4.250362531469
14 C -0.058971941991 5.632562070892 -2.575047969886
15 H -0.843377796503 6.051764295245 -3.216676632680
16 H -0.477281120750 5.394570858471 -1.593607061593
17 C 0.527887048227 4.344853870807 -3.242587397742
18 H 0.726634906101 6.379925271515 -2.447599102467
19 O 1.447873650673 3.875052523636 -2.439840409904
20 O 0.983395658997 4.728485062613 -4.499191241521
21 C 2.317315822678 3.999775169820 -6.404428606935
22 C 2.469977862025 3.728931581376 -4.922080422602
23 O 2.009301020323 2.706815728571 -4.297936338282
24 H 1.900059651185 4.998144098107 -6.535340931753
25 H 3.295388102295 3.953059138135 -6.895374233396
26 H 1.650836116941 3.260846203833 -6.864103204945
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 4
Coordinates:
0 C -3.097704424118 2.445696051027 -1.004105861388
1 H -0.562347697797 0.486816791533 0.107933307959
2 N -0.479041649321 3.298456967215 -3.512155095769
3 C -2.418669744579 1.528243188546 -0.206512472936
4 C -2.456573910451 3.034609241649 -2.089981394069
5 H -2.989666876839 3.752601769611 -2.705829522869
6 H -4.126026336066 2.706369893841 -0.779195888574
7 C -1.132184130438 2.707284043878 -2.393551534921
8 C -0.456045051439 1.783954989083 -1.595421282188
9 H -2.915073140087 1.070700984613 0.641928238426
10 C -1.096913992816 1.201569792501 -0.507603016725
11 H 0.569233246465 1.527510193854 -1.825625387731
12 H -1.157068757125 3.669187665986 -4.165533375533
13 H 0.993145735735 2.471632892011 -4.199560767467
14 C -0.016864693437 5.674977543332 -2.555769775502
15 H -0.792014786466 6.087950586842 -3.207459049838
16 H -0.436311343215 5.439689718580 -1.579237493152
17 C 0.562675632218 4.373305542555 -3.212457788933
18 H 0.776818824572 6.408374270908 -2.437110137760
19 O 1.479229903768 3.883038716149 -2.383683531880
20 O 1.004356809477 4.730145320250 -4.499597121867
21 C 2.248786012475 3.991900206765 -6.406474487130
22 C 2.366451378624 3.714284513585 -4.915253280220
23 O 1.967161058760 2.670891964707 -4.270375676067
24 H 1.834118914455 4.985916204128 -6.531347170129
25 H 3.230984537050 3.951399142403 -6.882903271268
26 H 1.595004480595 3.252911804447 -6.874627162470
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 5
Coordinates:
0 C -3.106984993316 2.421430683029 -1.052683522590
1 H -0.575346941966 0.507239041960 0.138609805567
2 N -0.437605556241 3.292713284263 -3.499830245074
3 C -2.437870203332 1.519380514537 -0.230414464532
4 C -2.444662741831 3.011869635477 -2.124750770876
5 H -2.968003249570 3.719706581586 -2.761276998116
6 H -4.144534196430 2.670821673430 -0.858057596888
7 C -1.110448835062 2.699717816133 -2.391237417005
8 C -0.442940423218 1.792045776368 -1.570375185999
9 H -2.949998743524 1.061001276537 0.608303503287
10 C -1.104566164184 1.209995864051 -0.495634240729
11 H 0.591573084216 1.551913396124 -1.774660196047
12 H -1.104525655997 3.652360365152 -4.169026632679
13 H 0.988647889208 2.477868947595 -4.136507099889
14 C 0.027271885602 5.701371322313 -2.543776848270
15 H -0.737453814842 6.111333134248 -3.207574562136
16 H -0.397892101084 5.472734920737 -1.571336896487
17 C 0.598287051949 4.388548445583 -3.179261796851
18 H 0.831809636811 6.420311715465 -2.432602057658
19 O 1.505131779550 3.878911733937 -2.330101108064
20 O 1.034750995084 4.717731613912 -4.497597926095
21 C 2.178002317233 3.994211848714 -6.420169599507
22 C 2.284289225619 3.720509936551 -4.922026799093
23 O 1.972441318057 2.666011713308 -4.250476500007
24 H 1.744046968619 4.976719958318 -6.539534556900
25 H 3.158253052969 3.975312785258 -6.898169305634
26 H 1.543788415681 3.237646015415 -6.881340981728
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 6
Coordinates:
0 C -3.121700151582 2.399701695720 -1.092404091748
1 H -0.603266778222 0.534197730084 0.197839650345
2 N -0.394411198063 3.273261913223 -3.477581727791
3 C -2.467226775983 1.517175089437 -0.238013838948
4 C -2.434212199767 2.984672010056 -2.152431004882
5 H -2.944000954309 3.678849876529 -2.815084932710
6 H -4.167493236273 2.640126017329 -0.932976520491
7 C -1.090584075148 2.684416116174 -2.375825749581
8 C -0.436120387297 1.795988025114 -1.524105916900
9 H -2.998101730744 1.063906449959 0.591699824038
10 C -1.123061712777 1.221566213315 -0.460965800827
11 H 0.606893587740 1.569376866634 -1.697632489965
12 H -1.049318330994 3.618709923134 -4.167320290383
13 H 0.980240157974 2.500577841987 -4.125462542102
14 C 0.070735631204 5.711793835795 -2.539693775805
15 H -0.682732264910 6.117373401190 -3.219315118470
16 H -0.363804124792 5.494517340205 -1.570530041382
17 C 0.633074446955 4.390673270414 -3.141805063240
18 H 0.887851956316 6.416578090717 -2.437229480598
19 O 1.521562751604 3.867683983134 -2.273637016099
20 O 1.071354784512 4.686769180241 -4.496187548226
21 C 2.122798518140 4.019706849158 -6.444840606747
22 C 2.214226011148 3.721518838899 -4.946017485404
23 O 1.984146167780 2.662487795870 -4.273620523939
24 H 1.670629032434 4.994283011236 -6.540307611961
25 H 3.100951173800 4.029997649921 -6.926217560459
26 H 1.507029701253 3.253510984524 -6.911842735723
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 7
Coordinates:
0 C -3.128085585848 2.378005532699 -1.133006363166
1 H -0.623474244149 0.548515158301 0.234839649097
2 N -0.351075058612 3.267090681297 -3.459306514468
3 C -2.486661568404 1.508137729896 -0.255354295876
4 C -2.418962321830 2.964007172289 -2.179825949353
5 H -2.916686047983 3.649147698098 -2.860788444353
6 H -4.179905282661 2.609225977835 -1.002925854461
7 C -1.067297367032 2.675219263327 -2.366581680771
8 C -0.424241433219 1.798868042072 -1.492075733233
9 H -3.033733742517 1.055175332310 0.563642821202
10 C -1.133735326721 1.225408171031 -0.442008435931
11 H 0.625425161247 1.585322726685 -1.639323761699
12 H -0.997086451643 3.604059851938 -4.166138937104
13 H 0.944337706620 2.570164796934 -4.076386854810
14 C 0.109620077244 5.718498343975 -2.535430473559
15 H -0.636066552853 6.125687474182 -3.226076323228
16 H -0.334581968054 5.509533594075 -1.568104658999
17 C 0.665604279513 4.398737451301 -3.105652135539
18 H 0.938093243891 6.413097192810 -2.437094417019
19 O 1.531029132731 3.867559850161 -2.239506440876
20 O 1.109415360880 4.664713859554 -4.495120233538
21 C 2.069593422382 4.021972848240 -6.459246021395
22 C 2.142374772628 3.727674106260 -4.956919987373
23 O 1.972718871416 2.688540957612 -4.278044500718
24 H 1.607239754767 4.992603542297 -6.553772426326
25 H 3.047162214679 4.041232187742 -6.943958743622
26 H 1.464438953527 3.241220457081 -6.917343282882
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 8
Coordinates:
0 C -3.131711498229 2.361686840464 -1.165043094582
1 H -0.641221365100 0.571204208675 0.280449249052
2 N -0.311069839995 3.256229915693 -3.435809044878
3 C -2.502127161811 1.506902864393 -0.263648970883
4 C -2.403608617602 2.945109627206 -2.200875991722
5 H -2.890404007298 3.619213179300 -2.900261870096
6 H -4.188322043033 2.584060136007 -1.062441094878
7 C -1.045254273551 2.666372693388 -2.352156143687
8 C -0.412468302791 1.805003491738 -1.454588679198
9 H -3.063783741188 1.056763179630 0.546774840889
10 C -1.142024401856 1.235733150088 -0.415281496354
11 H 0.642706127425 1.603723528621 -1.576625627626
12 H -0.948447683368 3.581867650081 -4.158964306944
13 H 0.886489027099 2.586268684927 -4.072371295071
14 C 0.135494786212 5.719575099572 -2.532477091775
15 H -0.604955060056 6.125370742488 -3.232913598340
16 H -0.318096186869 5.521271860613 -1.566475599970
17 C 0.695664435261 4.401422930648 -3.066018650880
18 H 0.968819534975 6.410951135436 -2.437702118867
19 O 1.537730957454 3.877036787053 -2.208981912821
20 O 1.143958667734 4.636473238996 -4.490699544899
21 C 2.038646683449 4.041115940097 -6.472686742903
22 C 2.070656317740 3.723304627922 -4.972919331144
23 O 1.936548396355 2.672212929700 -4.329871486543
24 H 1.577140450556 5.013802661870 -6.559751984936
25 H 3.022700183124 4.066106261804 -6.946014317020
26 H 1.442398615365 3.260636633587 -6.944154093923
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 9
Coordinates:
0 C -3.129932834488 2.353204134472 -1.184547821019
1 H -0.645368095915 0.567403374535 0.281109428942
2 N -0.290592385506 3.267361674723 -3.420161732727
3 C -2.504346318894 1.497474646384 -0.280270911993
4 C -2.394368146986 2.944339754129 -2.210550969378
5 H -2.876875710759 3.619286378767 -2.911387813925
6 H -4.188221495752 2.570282605347 -1.091497413890
7 C -1.032575254143 2.670221421131 -2.347687655765
8 C -0.402790143322 1.807950192821 -1.447677949977
9 H -3.072211510278 1.041806563551 0.522449078263
10 C -1.141208445868 1.232009164592 -0.417668405482
11 H 0.654803431399 1.614142540988 -1.560226762935
12 H -0.926646968618 3.594868982655 -4.147735653060
13 H 0.849481321965 2.606255165423 -4.016436354419
14 C 0.141979351118 5.723102087642 -2.517318024923
15 H -0.600565310351 6.134174951537 -3.216234176972
16 H -0.316702654762 5.525306134104 -1.551405295361
17 C 0.716988183457 4.415074535453 -3.027960994285
18 H 0.973046070687 6.420688950580 -2.419805016116
19 O 1.541764762265 3.903790477614 -2.207129323550
20 O 1.168279216835 4.640580540729 -4.484889055100
21 C 2.025088503078 4.025426085850 -6.487616412450
22 C 2.011477832776 3.741550002321 -4.981658864748
23 O 1.910938823220 2.672186168368 -4.360887239356
24 H 1.560171730281 4.995105816140 -6.613674694796
25 H 3.019762863265 4.040962063582 -6.942271187779
26 H 1.444083185296 3.224865586566 -6.948368777200
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 10
Coordinates:
0 C -3.121409577989 2.340952066675 -1.187153597481
1 H -0.626255110322 0.561844447567 0.270166182707
2 N -0.285991466208 3.282235952402 -3.409337269471
3 C -2.489894372503 1.483817975801 -0.288283713071
4 C -2.389932884831 2.942736700979 -2.208299935676
5 H -2.876444322643 3.619196236160 -2.904515719584
6 H -4.181003954822 2.550449562993 -1.092800737031
7 C -1.026256211033 2.676341533720 -2.345206149048
8 C -0.390185628349 1.813313099409 -1.451364186947
9 H -3.055337132228 1.019652655047 0.511325373884
10 C -1.125316564270 1.227227274690 -0.425377515577
11 H 0.669012906608 1.628768350682 -1.564647158835
12 H -0.923811164293 3.611435322514 -4.134002452692
13 H 0.734641668336 2.626769981720 -4.014073601874
14 C 0.132274039684 5.740568135715 -2.499521375883
15 H -0.615239836894 6.152252387312 -3.192613767698
16 H -0.326265766982 5.541608470839 -1.533295863465
17 C 0.729396020530 4.436792273070 -2.993536654809
18 H 0.954483229308 6.448989507817 -2.400644796363
19 O 1.554856232948 3.933634957162 -2.208558705178
20 O 1.175219446265 4.666398966956 -4.485221056894
21 C 2.054679988449 4.001725158903 -6.495489086309
22 C 1.935677978752 3.745294156431 -4.991737107581
23 O 1.808076912230 2.632035504145 -4.410803571261
24 H 1.634137122722 4.985226741683 -6.671818115075
25 H 3.073282749214 3.969031928367 -6.891730475866
26 H 1.473065698321 3.211120651241 -6.972968942923
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 11
Coordinates:
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1 H -0.640083293380 0.542438508318 0.269980528931
2 N -0.300810751682 3.286108619635 -3.389928997388
3 C -2.499580993988 1.481844843782 -0.272177159606
4 C -2.404077296479 2.954595028302 -2.182091966811
5 H -2.891432435525 3.639260108106 -2.868987960028
6 H -4.189606658176 2.565230165047 -1.056665027598
7 C -1.042189620720 2.678560482755 -2.328785101756
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10 C -1.137816416097 1.216005629385 -0.418210696902
11 H 0.652735995290 1.614439800569 -1.565576202731
12 H -0.940884587888 3.628140009957 -4.109077876759
13 H 0.786754910027 2.618390278338 -4.004092689820
14 C 0.106141737928 5.726844066504 -2.490182220698
15 H -0.643100693274 6.131197475411 -3.186458138673
16 H -0.361852436317 5.529634576339 -1.525523000110
17 C 0.737942533183 4.434893678036 -2.953259471667
18 H 0.912908294890 6.454902904931 -2.383408625887
19 O 1.561619977548 3.951589015071 -2.202502854187
20 O 1.198319625721 4.688104797342 -4.480263666208
21 C 2.090511931821 4.003187745373 -6.537246558053
22 C 1.930794655298 3.766763299857 -5.041525132974
23 O 1.852435545549 2.618725253185 -4.515648427599
24 H 1.666558373906 4.981937627219 -6.750448977519
25 H 3.120991839087 3.968847952222 -6.903736869269
26 H 1.529513844314 3.197575685251 -7.017582672661
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 12
Coordinates:
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1 H -0.609267332226 0.515606702564 0.219172641012
2 N -0.298357601540 3.310932548550 -3.397418310441
3 C -2.476045811670 1.451521780304 -0.300111233931
4 C -2.397598610097 2.951473123802 -2.187872638110
5 H -2.891615989510 3.644085963708 -2.862681686215
6 H -4.175351841742 2.536318387702 -1.060178660014
7 C -1.036567448159 2.685106258343 -2.345226567941
8 C -0.390937736436 1.802961540867 -1.478427056388
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10 C -1.114555421575 1.196222585903 -0.456903642774
11 H 0.667446895117 1.621859041312 -1.606882665487
12 H -0.937555754545 3.663755435617 -4.107156873073
13 H 0.687705748060 2.731704181549 -3.902974224178
14 C 0.103818476309 5.769364320755 -2.480289682992
15 H -0.643936522671 6.158355277015 -3.179622021942
16 H -0.364018429422 5.574469668702 -1.517530174237
17 C 0.758180907602 4.471464021836 -2.927486721642
18 H 0.897856402781 6.506901226028 -2.373474026613
19 O 1.615349295349 3.974951291765 -2.181974237111
20 O 1.205018174870 4.734118799995 -4.495352105019
21 C 2.089357494779 3.943638038017 -6.520654685058
22 C 1.847746724059 3.766654630246 -5.032658303529
23 O 1.732330783570 2.611858312161 -4.494735383765
24 H 1.736955072157 4.934296157889 -6.791535290197
25 H 3.130884263135 3.834563736321 -6.828180811552
26 H 1.508942016441 3.158281305339 -7.004599401879
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 13
Coordinates:
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1 H -0.580516489060 0.502498405416 0.219962929451
2 N -0.306449032893 3.326376347177 -3.379450463466
3 C -2.454311595729 1.434912893851 -0.280155829416
4 C -2.398487238472 2.948859707971 -2.159228610167
5 H -2.902111695125 3.643740575079 -2.824170235362
6 H -4.164772764584 2.517091444776 -1.018423619849
7 C -1.036798858797 2.688360887545 -2.328810933658
8 C -0.379596836698 1.802308449651 -1.472095449984
9 H -3.003452422848 0.946083824775 0.516093644638
10 C -1.092805722674 1.185451123983 -0.448024621130
11 H 0.678934366593 1.625773124871 -1.608376723556
12 H -0.947104163212 3.688803405940 -4.084203332572
13 H 0.482570455320 2.784016409367 -4.007752724064
14 C 0.078169584631 5.775137996184 -2.476605473392
15 H -0.669469476664 6.147481260163 -3.184561926445
16 H -0.398469255628 5.590840352912 -1.512640082220
17 C 0.755299523962 4.486475401584 -2.891282439971
18 H 0.857237619394 6.532163983061 -2.367470121003
19 O 1.613253832049 3.994623329022 -2.191260565816
20 O 1.211585009181 4.767072421775 -4.501789824723
21 C 2.172576169390 3.925540569876 -6.524102285758
22 C 1.780079262883 3.758660589270 -5.077623466192
23 O 1.560597528737 2.597433666097 -4.618927821859
24 H 1.949660211134 4.948679166542 -6.825826586961
25 H 3.225415735424 3.711953421496 -6.724174996424
26 H 1.571161878163 3.203514300097 -7.079398619918
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 14
Coordinates:
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1 H -0.609977092566 0.511038338746 0.269714397255
2 N -0.337724823885 3.294559068055 -3.351311169735
3 C -2.476886485108 1.463578804154 -0.217823258046
4 C -2.422693675059 2.958607092931 -2.110648520803
5 H -2.924230443142 3.654659228727 -2.776653959081
6 H -4.180924652548 2.561564792203 -0.946415880920
7 C -1.068115118962 2.677526312304 -2.292409580629
8 C -0.412837804479 1.791796191546 -1.436256171743
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11 H 0.642013112630 1.600542933643 -1.582695214803
12 H -0.969309550166 3.667141500634 -4.053033274786
13 H 0.565839673869 2.526116684567 -4.135728906369
14 C 0.055328652816 5.748305722850 -2.509802583865
15 H -0.676141810168 6.077116417786 -3.248007730909
16 H -0.437878615521 5.594303551770 -1.550451808365
17 C 0.755294915963 4.447417671852 -2.865241711968
18 H 0.818202835930 6.518817442247 -2.408470043282
19 O 1.621293034345 3.965229777044 -2.165368980203
20 O 1.232169030041 4.726729181941 -4.511634625392
21 C 2.222993461411 4.026475810539 -6.549210883036
22 C 1.774183413140 3.750392926498 -5.140537512813
23 O 1.636892116321 2.519459937432 -4.830146521454
24 H 2.009250898237 5.063177233870 -6.801849602194
25 H 3.285728480147 3.831295795116 -6.698496588306
26 H 1.664649133267 3.344774338834 -7.189842825301
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 15
Coordinates:
0 C -3.113219216314 2.321467631591 -1.092894546849
1 H -0.586380811038 0.463429244543 0.206017277813
2 N -0.333022649522 3.334020505832 -3.354109743091
3 C -2.457440029497 1.422697946496 -0.253262539502
4 C -2.414575425953 2.959119295472 -2.114788155628
5 H -2.919997438198 3.668352983000 -2.763313018488
6 H -4.166892201257 2.532740574686 -0.950801773320
7 C -1.059870542121 2.684437039072 -2.308002830964
8 C -0.398045240921 1.781204232152 -1.473295270914
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10 C -1.101434139630 1.160118688561 -0.445389780789
11 H 0.656619795110 1.595606641699 -1.628291110482
12 H -0.968832601144 3.734393550161 -4.042413024971
13 H 0.542211843323 2.728503124932 -3.940384357112
14 C 0.056372118615 5.774928289230 -2.510166345296
15 H -0.667506539637 6.088718061890 -3.264330363034
16 H -0.449837784802 5.632132319814 -1.553564617170
17 C 0.760769172226 4.483823665875 -2.832853170989
18 H 0.816031043129 6.551728750869 -2.407682100590
19 O 1.618167224171 4.008425557432 -2.153177025901
20 O 1.239225050448 4.762228419212 -4.515843115907
21 C 2.211787260932 3.952227252317 -6.546167205557
22 C 1.712528434402 3.761477498999 -5.138968515286
23 O 1.548100865722 2.569053271683 -4.769423148591
24 H 2.066878759909 4.987180367698 -6.856408799982
25 H 3.267388169864 3.690498086197 -6.652884598361
26 H 1.636240801562 3.270995953049 -7.174127637228
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 16
Coordinates:
0 C -3.083750986205 2.293707778576 -1.060764173095
1 H -0.512761365563 0.423400376175 0.126675365423
2 N -0.369333522210 3.370383004943 -3.369555377496
3 C -2.400558788150 1.381331921005 -0.259601294839
4 C -2.417579078078 2.956501354114 -2.087151641549
5 H -2.944502731822 3.676340201318 -2.706365821536
6 H -4.134382693778 2.495266902772 -0.885091661825
7 C -1.068329436839 2.693603499533 -2.322936823454
8 C -0.379069629636 1.777763523944 -1.527654088113
9 H -2.918159150219 0.868081181920 0.542463248198
10 C -1.049507708301 1.131005725001 -0.494892471977
11 H 0.671980648567 1.601492999489 -1.715149125405
12 H -1.015375637509 3.793017951367 -4.030556455496
13 H 0.264292923967 2.890255597036 -3.954976201267
14 C 0.040643856777 5.819655203656 -2.522075689666
15 H -0.682690237708 6.113785860467 -3.280022511957
16 H -0.461076719317 5.689202730322 -1.561880265373
17 C 0.746622874624 4.520529023048 -2.836792698760
18 H 0.793609454860 6.601510680902 -2.428641068235
19 O 1.640108704430 4.025427742650 -2.181412954079
20 O 1.210724604405 4.817526536556 -4.557063943836
21 C 2.289759598668 3.880633370330 -6.492143353246
22 C 1.609653710246 3.766102723280 -5.150618286805
23 O 1.308908421785 2.594791241702 -4.760283460842
24 H 2.312411162402 4.914739676006 -6.834472562143
25 H 3.310132483305 3.495691813856 -6.447871332226
26 H 1.733689241297 3.257671380033 -7.192675350401
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 17
Coordinates:
0 C -3.104118701701 2.311176589203 -0.997528552343
1 H -0.534474248870 0.426661453889 0.170451740399
2 N -0.410834327509 3.345221596141 -3.350502683142
3 C -2.418523697709 1.399430537823 -0.197655069709
4 C -2.446257460903 2.958088273584 -2.039613897143
5 H -2.974683184631 3.677255849877 -2.658328646756
6 H -4.150323167937 2.524242076879 -0.809300272666
7 C -1.103154949694 2.679790970175 -2.292045813378
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10 C -1.073237251461 1.133963498419 -0.449792750843
11 H 0.635123793426 1.576390768586 -1.699265617041
12 H -1.060036109267 3.779360395732 -4.000773533018
13 H 0.340145067792 2.770039992391 -4.060727819364
14 C 0.031232286032 5.795297054962 -2.552406993333
15 H -0.676793834247 6.079815232757 -3.328036735845
16 H -0.485537837361 5.688730360976 -1.597308522106
17 C 0.723807132872 4.483329093014 -2.831274095163
18 H 0.791949721056 6.570045385257 -2.462749603119
19 O 1.601331684752 3.991202470282 -2.171512771879
20 O 1.224520598347 4.767225436071 -4.567391844130
21 C 2.354508865389 3.959039711642 -6.525025914768
22 C 1.630206383846 3.751217504316 -5.216634783122
23 O 1.352771986931 2.550195032280 -4.921286796150
24 H 2.388087238313 5.013211192946 -6.796137896587
25 H 3.373595289251 3.571587101914 -6.468770006414
26 H 1.827137313961 3.384084767857 -7.285987806053
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 18
Coordinates:
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1 H -0.504354048955 0.357563712847 0.073231256050
2 N -0.426603966784 3.421226746507 -3.336009373499
3 C -2.391477933565 1.346524310942 -0.232621612005
4 C -2.444518051307 2.973079799438 -2.016827275312
5 H -2.983007277363 3.711788733355 -2.601632148651
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11 H 0.642000202736 1.573102366627 -1.767070031987
12 H -1.084953510934 3.892147442188 -3.958384610284
13 H 0.327167310014 2.746119793273 -3.924891221174
14 C 0.019885939204 5.856235310797 -2.577070361178
15 H -0.658795574575 6.128237966880 -3.387964476304
16 H -0.536057401138 5.790203572718 -1.634897282682
17 C 0.693014187477 4.539884812245 -2.797525897217
18 H 0.788446585449 6.628895923402 -2.481148422875
19 O 1.544099231105 4.058346907661 -2.132103005308
20 O 1.260794145988 4.769382631719 -4.550297859897
21 C 2.356579493388 3.894029280997 -6.513806617581
22 C 1.632754051815 3.722506584408 -5.200619980115
23 O 1.315703786491 2.551520690705 -4.879193871911
24 H 2.438263421746 4.945343936206 -6.800876542933
25 H 3.360724687407 3.462369664076 -6.441968617199
26 H 1.810750519822 3.332012600139 -7.277069362329
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 19
Coordinates:
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1 H -0.474058504316 0.331374652918 0.046277471661
2 N -0.491330598969 3.412559924983 -3.344997469749
3 C -2.362651191022 1.337329081543 -0.184429712657
4 C -2.467583387202 2.971702512015 -1.957816138468
5 H -3.021130337524 3.716567297819 -2.520889534750
6 H -4.112187525450 2.498969608371 -0.661362127699
7 C -1.140548811907 2.694491580441 -2.286569481679
8 C -0.417785021855 1.740982479152 -1.566989131490
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11 H 0.613984648493 1.546964015515 -1.828734160475
12 H -1.163669578708 3.903342342279 -3.931897929832
13 H 0.208547770862 2.827042605086 -4.020063885784
14 C 0.006187389688 5.854957584250 -2.620350820014
15 H -0.662316677628 6.117848156841 -3.439464518106
16 H -0.552453169177 5.810978236130 -1.680350328438
17 C 0.661165954028 4.522723400710 -2.818836014825
18 H 0.782948195759 6.616359173839 -2.532664152038
19 O 1.520768040467 4.035545887192 -2.163706644500
20 O 1.238993384411 4.771563040715 -4.606869341794
21 C 2.458734157447 3.904797082691 -6.481120783914
22 C 1.579734866619 3.737196280741 -5.265082968765
23 O 1.204394100443 2.571528218600 -4.990026391519
24 H 2.640102221093 4.953656403107 -6.716642655074
25 H 3.414921626794 3.405105588930 -6.300066566549
26 H 1.981659905429 3.402428227548 -7.325653404315
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 20
Coordinates:
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1 H -0.448800483101 0.296687262498 0.004591313008
2 N -0.535720118711 3.423980633654 -3.341098612466
3 C -2.335944975973 1.317708228956 -0.162054639101
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6 H -4.090661221117 2.494659541059 -0.578012387687
7 C -1.161513193073 2.694259955767 -2.275028771601
8 C -0.425753643423 1.728187062282 -1.589313231101
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11 H 0.596923581412 1.529082784381 -1.880576219290
12 H -1.216571439803 3.928386530225 -3.903444108592
13 H 0.087976916653 2.845527033655 -4.071836503305
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15 H -0.651314498708 6.135746663095 -3.499522176972
16 H -0.580639114631 5.867082839853 -1.730803228913
17 C 0.621906690520 4.524859109642 -2.830097995724
18 H 0.785109264319 6.623416235045 -2.574680167580
19 O 1.496869418962 4.036826220876 -2.166637365899
20 O 1.237532907564 4.767991244439 -4.638107556027
21 C 2.528302130094 3.901301223952 -6.454573681788
22 C 1.561475324212 3.720226607635 -5.302727237472
23 O 1.108746626598 2.571789760347 -5.045591931457
24 H 2.767314122702 4.948741506222 -6.631192084417
25 H 3.444900590975 3.354562091864 -6.214264863580
26 H 2.106413009556 3.452287565152 -7.356791826515
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 21
Coordinates:
0 C -3.036422559484 2.265233834491 -0.813489919530
1 H -0.402230707517 0.247004757467 -0.097199644565
2 N -0.583191896659 3.468672717106 -3.345264349294
3 C -2.288646022085 1.279892462192 -0.172436537042
4 C -2.480680244859 2.987217495986 -1.865749316069
5 H -3.059701719959 3.757382271314 -2.366008715533
6 H -4.051342216318 2.474354547064 -0.495795305953
7 C -1.179061856905 2.711554206322 -2.280474701057
8 C -0.424442150728 1.724328869970 -1.648890985507
9 H -2.720268531462 0.719106474842 0.648436770753
10 C -0.986062400682 1.013947594541 -0.592665012304
11 H 0.587313102953 1.529719673577 -1.979158794240
12 H -1.277028377425 3.992338660211 -3.871269162753
13 H 0.008445331064 2.897264996447 -4.058714030389
14 C -0.023929235955 5.919037601494 -2.695935179591
15 H -0.655321647126 6.171106754747 -3.544967695603
16 H -0.609986009768 5.935811243997 -1.772009532487
17 C 0.588110021794 4.553898221401 -2.830250429845
18 H 0.774828381087 6.654755526254 -2.614389026623
19 O 1.460243853405 4.068273511720 -2.182905743358
20 O 1.211651271944 4.789352104091 -4.677243550378
21 C 2.575288197164 3.840290698415 -6.390603990688
22 C 1.511187945701 3.734469856265 -5.325413276786
23 O 1.022492560191 2.596746163514 -5.081914364155
24 H 2.883426875662 4.870284352458 -6.558692740958
25 H 3.434012778300 3.251139493907 -6.056880169141
26 H 2.216775257666 3.396235910206 -7.321624596905
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 22
Coordinates:
0 C -3.038551471016 2.281605405011 -0.785755723985
1 H -0.433303850189 0.217490081718 -0.091412676162
2 N -0.583254728398 3.451884887139 -3.333103270742
3 C -2.302696830110 1.282111855491 -0.152370063869
4 C -2.478350541730 2.995663789825 -1.841565306856
5 H -3.048172964495 3.775754590385 -2.336544723035
6 H -4.047444412684 2.507016201378 -0.460631407297
7 C -1.183679935119 2.699450377959 -2.263290213273
8 C -0.440158597988 1.699277358001 -1.639461173655
9 H -2.737916322550 0.726954722198 0.670293155359
10 C -1.007313100157 0.995122716959 -0.581346826622
11 H 0.565903370870 1.487776888461 -1.976504441092
12 H -1.278919176547 3.968928427264 -3.866237755572
13 H 0.042959115221 2.871571789039 -4.046272380112
14 C -0.031150194688 5.910426049789 -2.722938575134
15 H -0.635143155240 6.166543090538 -3.592469145654
16 H -0.643267303985 5.950500559756 -1.815685113740
17 C 0.563626604766 4.538331511897 -2.824673002742
18 H 0.778741156507 6.633507348715 -2.628882948284
19 O 1.422359146778 4.068979749760 -2.157659301704
20 O 1.247034879452 4.768037922622 -4.667804471400
21 C 2.591726044988 3.874470529358 -6.415390327898
22 C 1.547842233505 3.722977287939 -5.334232065972
23 O 1.054113674969 2.593000887029 -5.106546037644
24 H 2.868381425861 4.917609168586 -6.559083671581
25 H 3.471904533320 3.300413975485 -6.109711871564
26 H 2.230190398659 3.444012827701 -7.352230659771
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 23
Coordinates:
0 C -3.028225749380 2.280002127051 -0.779966937078
1 H -0.423224671827 0.203112325578 -0.124235298642
2 N -0.589057658171 3.466121571713 -3.334985772512
3 C -2.290371464702 1.272643879703 -0.161569442195
4 C -2.474047998543 3.002726217364 -1.832872845477
5 H -3.044763610456 3.789955612946 -2.315419223592
6 H -4.033900573549 2.505274728297 -0.444786990091
7 C -1.183937815987 2.706227153756 -2.267421467165
8 C -0.438376001482 1.698753502893 -1.658804832722
9 H -2.720856877409 0.710937596165 0.659179653638
10 C -0.999007397162 0.986685670984 -0.602628805610
11 H 0.564831106433 1.488870284096 -2.005300588313
12 H -1.288093460169 3.978266381550 -3.868213307817
13 H 0.017641409430 2.880025749984 -4.050787808168
14 C -0.037340686009 5.926329703970 -2.726782680692
15 H -0.636899432896 6.184692458600 -3.598360260091
16 H -0.651728099602 5.969073105977 -1.821492898372
17 C 0.553657185445 4.549680501955 -2.825719036191
18 H 0.776839567340 6.644105616274 -2.631633934739
19 O 1.417891206405 4.077969994028 -2.156663369444
20 O 1.229982456645 4.773559937448 -4.674241380789
21 C 2.597119506207 3.854235655817 -6.396942037365
22 C 1.540866975040 3.718116124749 -5.324526177230
23 O 1.042489652109 2.586104865523 -5.089488938302
24 H 2.865690108607 4.897391077067 -6.554792556151
25 H 3.479377535752 3.293812066651 -6.073452811677
26 H 2.248904787931 3.404746089862 -7.329600253214
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 24
Coordinates:
0 C -3.012380883995 2.285730182765 -0.759802438739
1 H -0.423709823130 0.168181488074 -0.171642223986
2 N -0.594770454237 3.479569111824 -3.332929776396
3 C -2.277981239159 1.260520198135 -0.166971708651
4 C -2.464887731499 3.016886795247 -1.810383528340
5 H -3.031967119216 3.818789942667 -2.272523907363
6 H -4.010065660706 2.518403731222 -0.406323071015
7 C -1.185387012382 2.709970342418 -2.267251787073
8 C -0.442772797647 1.685862384103 -1.684577828225
9 H -2.703464919495 0.692209097405 0.651842391726
10 C -0.996727356834 0.965407893406 -0.630409868236
11 H 0.552881470920 1.470060949054 -2.048883492003
12 H -1.298477250495 3.981109796539 -3.870112539609
13 H 0.002756432404 2.894475392406 -4.046190935910
14 C -0.050610533523 5.942595585124 -2.743088119847
15 H -0.631731016434 6.200964965672 -3.626863199456
16 H -0.679430808475 5.999694007340 -1.848453862359
17 C 0.529246695139 4.558759696032 -2.820547526662
18 H 0.772374298391 6.649213507801 -2.641480978278
19 O 1.394076884799 4.092324052596 -2.143573119307
20 O 1.219465536494 4.776630507117 -4.682062686385
21 C 2.609586298804 3.837962696912 -6.379206843835
22 C 1.539870655569 3.715009675232 -5.317290899931
23 O 1.039950988288 2.581891299881 -5.078318978217
24 H 2.857456524695 4.883292378777 -6.557342214852
25 H 3.500110786324 3.305321086658 -6.032880740056
26 H 2.282048035399 3.358583235592 -7.304240116995
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 25
Coordinates:
0 C -2.985827740053 2.298739824747 -0.723001646059
1 H -0.435368596590 0.106515926927 -0.249266223192
2 N -0.599530343874 3.499353977619 -3.325116780841
3 C -2.261891274316 1.242245843105 -0.173612086198
4 C -2.446696601356 3.042592243267 -1.768969058467
5 H -3.003813438948 3.870025625555 -2.196689595601
6 H -3.968410957427 2.546140615051 -0.338638697442
7 C -1.187225744431 2.714485887870 -2.262994324446
8 C -0.454375175431 1.660854848704 -1.724943816429
9 H -2.681121985890 0.664462457084 0.641818009201
10 C -0.999804616466 0.927913909560 -0.674748770820
11 H 0.526681047797 1.432134029641 -2.119988815485
12 H -1.310316520007 3.980680699450 -3.871772503941
13 H -0.006338349141 2.911761738429 -4.036737031874
14 C -0.074854370615 5.965535448324 -2.770595882698
15 H -0.622814069671 6.219271902241 -3.675902056530
16 H -0.728981233246 6.051064278115 -1.896410926166
17 C 0.483952167718 4.569785731936 -2.806270019803
18 H 0.761350075840 6.654066246767 -2.657835297082
19 O 1.348865149243 4.116961094294 -2.116763925682
20 O 1.205470730361 4.779516839077 -4.697764381654
21 C 2.631374200423 3.818337636693 -6.355993858093
22 C 1.543483477049 3.713066784466 -5.308818813689
23 O 1.044526641012 2.574963807437 -5.069389883282
24 H 2.838503939251 4.864326284671 -6.579520668258
25 H 3.538393385410 3.343980513488 -5.971218823014
26 H 2.340230203360 3.280635805481 -7.260364122454
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 26
Coordinates:
0 C -2.970896113114 2.305290057856 -0.701334398186
1 H -0.450050194388 0.064379353978 -0.298666921193
2 N -0.597265823254 3.514051362910 -3.314759660734
3 C -2.256563931818 1.228286602275 -0.179874162801
4 C -2.433735775395 3.058669845623 -1.741647696544
5 H -2.982386600511 3.902234010082 -2.148001840079
6 H -3.944159644228 2.561273142716 -0.299383185555
7 C -1.186571791957 2.717786894283 -2.256351962895
8 C -0.463057205905 1.644311954043 -1.747399766591
9 H -2.674445777692 0.643640587845 0.631349084826
10 C -1.006457472027 0.901852163856 -0.702724539642
11 H 0.508473522869 1.407440607534 -2.160925848167
12 H -1.311934969072 3.982183347210 -3.868714856799
13 H 0.005756139393 2.931783756169 -4.023110065392
14 C -0.090525089510 5.980446762075 -2.783527498255
15 H -0.621002185403 6.225494211637 -3.701505834511
16 H -0.757547362691 6.086041222776 -1.920983151128
17 C 0.453278585672 4.578917825431 -2.791140908378
18 H 0.752305966730 6.659958462848 -2.667094918482
19 O 1.321506287809 4.137967064381 -2.097385558005
20 O 1.194047845629 4.782855214640 -4.714833228263
21 C 2.643832426281 3.805120955872 -6.349112081256
22 C 1.546789135501 3.714050601309 -5.307999105935
23 O 1.053305641253 2.572574221518 -5.063007630672
24 H 2.819605094082 4.845518098055 -6.621960716942
25 H 3.563447646446 3.383553842090 -5.933704096419
26 H 2.379711645299 3.213737830989 -7.227709452004
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 27
Coordinates:
0 C -2.961929392866 2.302510343007 -0.689854689194
1 H -0.462749731195 0.027423563724 -0.343404292685
2 N -0.588484343790 3.535705519927 -3.296220247130
3 C -2.255612214435 1.208850957117 -0.192835428387
4 C -2.422887913728 3.069933783069 -1.719139731731
5 H -2.964899183540 3.925971537944 -2.107684812495
6 H -3.930260666367 2.560345264090 -0.277405839960
7 C -1.182345558722 2.724658926940 -2.245604055869
8 C -0.466727174816 1.634849245579 -1.762219470158
9 H -2.675303698002 0.613938140291 0.609949686607
10 C -1.012022415329 0.878286817484 -0.728652491803
11 H 0.498981119747 1.395629020900 -2.188116272159
12 H -1.304856478026 3.993258893009 -3.857507042421
13 H 0.022276771960 2.951308664851 -4.011428025623
14 C -0.099430222422 6.000975291870 -2.787664063090
15 H -0.624004116437 6.229812508585 -3.713061021550
16 H -0.770095729276 6.128369749072 -1.930444451730
17 C 0.429851979074 4.595308711574 -2.767532268629
18 H 0.746963548106 6.676783270364 -2.678239776903
19 O 1.306458424970 4.168202115121 -2.078797068034
20 O 1.175943844528 4.785958252144 -4.743488589412
21 C 2.649168664317 3.785761699313 -6.346007052087
22 C 1.542028068008 3.716588795395 -5.312879089920
23 O 1.052785210715 2.572179239959 -5.060387460180
24 H 2.797725773724 4.810585312251 -6.686679446486
25 H 3.577071252471 3.427793108893 -5.890462187645
26 H 2.417814181332 3.128431267524 -7.185744811328
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 28
Coordinates:
0 C -2.968311733309 2.287507961598 -0.702883718511
1 H -0.473817865212 0.005225226026 -0.366292658021
2 N -0.566552588422 3.560406728330 -3.268300332346
3 C -2.267301908219 1.185984763228 -0.216180439261
4 C -2.417783141379 3.072133320938 -1.713334325221
5 H -2.955925406827 3.933207339022 -2.095803478680
6 H -3.941403424051 2.537857085616 -0.297193498849
7 C -1.171325825102 2.734653698386 -2.230216509772
8 C -0.461030182139 1.636688435651 -1.757980399453
9 H -2.696378335919 0.578414574016 0.572012952891
10 C -1.017792877229 0.862992005448 -0.743453433295
11 H 0.507961760483 1.403467305569 -2.179993271208
12 H -1.280422928076 4.014390700178 -3.836323871814
13 H 0.069384901727 2.984303617250 -3.989660635530
14 C -0.098530766545 6.022705175170 -2.769201861556
15 H -0.637540730880 6.230137350447 -3.691690675068
16 H -0.758140553792 6.165563548110 -1.905164167143
17 C 0.422859742222 4.617799763001 -2.732898192209
18 H 0.745435851669 6.704270805594 -2.680195454153
19 O 1.318327662865 4.205457804582 -2.063036067398
20 O 1.149340431386 4.795654361219 -4.786167846793
21 C 2.637910226607 3.758294940402 -6.362775098877
22 C 1.532080476440 3.722150392275 -5.325435733094
23 O 1.053469425883 2.576832288246 -5.044093699558
24 H 2.755450535677 4.750574307211 -6.798917026612
25 H 3.575770936876 3.485802699994 -5.868004985861
26 H 2.439726315267 3.016943802493 -7.138325572607
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 29
Coordinates:
0 C -2.986706038387 2.255075268705 -0.745946956750
1 H -0.470185475259 0.003330593553 -0.369464290101
2 N -0.533876226138 3.594333712051 -3.230614233526
3 C -2.283834227275 1.156921471880 -0.254787906588
4 C -2.418766469638 3.062624097853 -1.728760801960
5 H -2.959093663557 3.919946362735 -2.116531368533
6 H -3.975129469425 2.484528095423 -0.365782200662
7 C -1.152381191901 2.751387842139 -2.213042408235
8 C -0.439967763813 1.656431192244 -1.735799681591
9 H -2.727316665678 0.531536870923 0.511167854140
10 C -1.014407140296 0.859615746924 -0.749519633701
11 H 0.542655167840 1.441596504193 -2.135643273569
12 H -1.240211769789 4.055260255259 -3.802369165135
13 H 0.116911700858 3.012754277345 -3.977900821463
14 C -0.082580666370 6.052758305384 -2.731336966111
15 H -0.650473000597 6.235519454805 -3.642054951397
16 H -0.720260899149 6.208244546883 -1.852545275894
17 C 0.435326253147 4.650703851926 -2.684119138234
18 H 0.753931615834 6.746517259358 -2.673828703014
19 O 1.355242389542 4.251905073659 -2.045544950707
20 O 1.113653782865 4.805696195130 -4.843309771582
21 C 2.604990318129 3.715390780157 -6.385950406244
22 C 1.507742772387 3.725940686754 -5.340399623290
23 O 1.035257922197 2.585749652815 -5.013608490792
24 H 2.695955798487 4.658069156777 -6.925608599830
25 H 3.549025656367 3.537361682386 -5.858470991917
26 H 2.439957289618 2.890221062741 -7.079737243314
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 30
Coordinates:
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1 H -0.450470015499 0.024968134809 -0.351255631328
2 N -0.499243245072 3.629941179529 -3.192754716808
3 C -2.299023612248 1.126276984906 -0.304037253287
4 C -2.424635615475 3.040660576471 -1.767760250692
5 H -2.972885266369 3.885172216810 -2.172495308984
6 H -4.020865968443 2.406848869826 -0.477357039512
7 C -1.129902411802 2.771466168950 -2.201581451915
8 C -0.408775317769 1.691132318855 -1.701526023749
9 H -2.757077594786 0.481381302788 0.436735900589
10 C -1.001370590699 0.870003555689 -0.746712730551
11 H 0.594548780124 1.504859784613 -2.062275142225
12 H -1.193322558451 4.108356065717 -3.763624830277
13 H 0.178512966921 3.043493577008 -3.970226517483
14 C -0.060365281603 6.089762527883 -2.677725934439
15 H -0.654888132186 6.255063826966 -3.575144399499
16 H -0.679626863393 6.246634090294 -1.785943246851
17 C 0.460990083474 4.692084787373 -2.628884115053
18 H 0.763414942105 6.799880061729 -2.643434598682
19 O 1.402947298846 4.303178730804 -2.018283507409
20 O 1.090720049947 4.823662868115 -4.899520409358
21 C 2.551704011632 3.654643339966 -6.417041511941
22 C 1.482687752045 3.727822216576 -5.348346556979
23 O 1.010227307911 2.605054119711 -4.948200472212
24 H 2.629485399770 4.547843034849 -7.035371301568
25 H 3.503912022945 3.537511329056 -5.884704659867
26 H 2.389636993437 2.773086710617 -7.037696534083
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 31
Coordinates:
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1 H -0.420385996272 0.036383335293 -0.368900692485
2 N -0.489331011309 3.665028989444 -3.170372587467
3 C -2.292644854288 1.096722211717 -0.347230835527
4 C -2.426737537176 3.025314340196 -1.791494338208
5 H -2.984629512279 3.863355401680 -2.197061239126
6 H -4.036403969246 2.344286300418 -0.543062563594
7 C -1.117276546013 2.791314054292 -2.204264674562
8 C -0.386186765381 1.718526459125 -1.699122590380
9 H -2.752052195346 0.433190285872 0.376085010019
10 C -0.980784110194 0.874655785183 -0.765910382717
11 H 0.628066247677 1.554973131858 -2.039376438415
12 H -1.174349168201 4.161114558973 -3.734490053333
13 H 0.215436939737 3.064516444242 -3.984319312834
14 C -0.052809593710 6.133982774848 -2.640022976212
15 H -0.653049349448 6.297895517365 -3.533839060463
16 H -0.669891681715 6.290650766039 -1.747202441735
17 C 0.468146405321 4.735248374099 -2.586298987802
18 H 0.765140118745 6.850636565761 -2.610633471556
19 O 1.421237842868 4.351078761798 -1.986289340304
20 O 1.088443508209 4.846009376027 -4.954193645441
21 C 2.516124428788 3.582200532826 -6.420223008802
22 C 1.465321026610 3.726501979664 -5.346098197259
23 O 0.969342752254 2.633724436411 -4.870935575015
24 H 2.597010233176 4.444499279340 -7.078244194540
25 H 3.470599203162 3.482773394002 -5.887333404842
26 H 2.342650888045 2.674641150911 -6.998095657749
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 32
Coordinates:
0 C -3.010823963765 2.145139168955 -0.878844000863
1 H -0.391617554151 0.039631859182 -0.401628858246
2 N -0.499944254055 3.691693552762 -3.159531531076
3 C -2.277235236741 1.074404882724 -0.372729939086
4 C -2.429338281714 3.017366447067 -1.795734927515
5 H -2.996563504853 3.854248354800 -2.191222373596
6 H -4.034604043755 2.304942958387 -0.560434771049
7 C -1.115414520772 2.807182999902 -2.211499220712
8 C -0.375190479509 1.735863691587 -1.713745612595
9 H -2.729722453394 0.396836979203 0.341969173877
10 C -0.961860548249 0.875278511519 -0.790788502064
11 H 0.642232544670 1.586072317426 -2.050350022446
12 H -1.180959093019 4.199336061104 -3.715529452753
13 H 0.235476372261 3.072057724979 -4.026817357161
14 C -0.054431443326 6.171586649127 -2.616656088574
15 H -0.648754401813 6.349679112212 -3.511298212570
16 H -0.674908642415 6.332844625746 -1.727978697327
17 C 0.453791650634 4.764488902850 -2.555842957908
18 H 0.771652943748 6.878481641415 -2.585011385193
19 O 1.414317947340 4.378909206614 -1.958674212965
20 O 1.096546841603 4.866122613281 -5.012982113995
21 C 2.508173503691 3.520363049261 -6.407272578340
22 C 1.453794608304 3.724674082182 -5.352422022012
23 O 0.916592680930 2.663455755962 -4.823627344756
24 H 2.589182797555 4.370558769961 -7.078601340134
25 H 3.459631305676 3.427264592918 -5.868538756358
26 H 2.335435225117 2.600935488874 -6.965716894582
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 33
Coordinates:
0 C -2.998553378695 2.115880593017 -0.854527764724
1 H -0.350840420493 0.028012651357 -0.474940882125
2 N -0.548138818589 3.733629534574 -3.143660557757
3 C -2.246053965288 1.040305805799 -0.386709754191
4 C -2.441891702225 3.015202443492 -1.759640872880
5 H -3.025013379653 3.855689596464 -2.123391451744
6 H -4.018175607912 2.258752569641 -0.515026039118
7 C -1.133366394126 2.830754581620 -2.207082008569
8 C -0.375860904075 1.754391372196 -1.746429047552
9 H -2.678119574596 0.340165415258 0.318812823769
10 C -0.937072664325 0.866923927127 -0.832765891576
11 H 0.636699942350 1.619626999841 -2.103004710155
12 H -1.236313352598 4.248616702204 -3.682340677973
13 H 0.190268312742 3.081300672809 -4.094686443168
14 C -0.050821695681 6.214903920537 -2.626358653759
15 H -0.619481615746 6.418273763894 -3.531808110462
16 H -0.680497007613 6.412617134967 -1.752389504350
17 C 0.406729285523 4.786817754516 -2.533156204124
18 H 0.809917717865 6.879249803074 -2.592276271158
19 O 1.368964030618 4.389124619508 -1.934056695858
20 O 1.118995050383 4.874578599915 -5.074171559737
21 C 2.540801396673 3.460558189177 -6.367655519488
22 C 1.440061114512 3.714389119440 -5.376833251671
23 O 0.823336618464 2.687091861783 -4.840440441082
24 H 2.638002640704 4.321590696085 -7.022046167576
25 H 3.470775976190 3.356320908811 -5.796542325560
26 H 2.391108395593 2.544650762891 -6.938382017412
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 34
Coordinates:
0 C -2.999308891873 2.085360732243 -0.819655252889
1 H -0.313637840437 0.036415947591 -0.502721672243
2 N -0.604855913814 3.771870747306 -3.118746159161
3 C -2.223899501473 1.015020986994 -0.375926279224
4 C -2.468614554404 3.005869175450 -1.718093163627
5 H -3.069654520671 3.842814612482 -2.059906188857
6 H -4.016512712457 2.208221171950 -0.465375977528
7 C -1.162963242618 2.849780455139 -2.186835252228
8 C -0.384434600642 1.778513949036 -1.750477850708
9 H -2.634793003641 0.297397706115 0.324603963305
10 C -0.919016406235 0.870205913884 -0.840410120956
11 H 0.625403767363 1.662496347975 -2.120550543780
12 H -1.307092329114 4.281075713200 -3.645983708671
13 H 0.112710316599 3.086589032812 -4.185483215385
14 C -0.032761081356 6.229415695743 -2.650281759594
15 H -0.562327192810 6.467144637771 -3.570935343915
16 H -0.669845364143 6.484970251719 -1.796989992947
17 C 0.344201034806 4.775650492945 -2.515013268978
18 H 0.880592984849 6.820536507252 -2.610853669671
19 O 1.303806974195 4.358637440039 -1.914346109104
20 O 1.158512758101 4.883893583628 -5.116942820481
21 C 2.592432173422 3.437383305796 -6.341583804108
22 C 1.437960813946 3.719212607023 -5.422701069252
23 O 0.739896539771 2.705517159264 -4.936295117157
24 H 2.699546045739 4.331304870887 -6.951972560410
25 H 3.501325186696 3.302286056727 -5.747551821332
26 H 2.468788560202 2.541834899031 -6.950481241095
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 35
Coordinates:
0 C -3.024602271263 2.023472967469 -0.881332023135
1 H -0.282044709529 0.072454136755 -0.453814622824
2 N -0.586117871909 3.833809941087 -3.053271602127
3 C -2.232440032271 0.977540291057 -0.410319344900
4 C -2.485426544383 2.975364444521 -1.741718072308
5 H -3.099459424192 3.794627133255 -2.102656789476
6 H -4.061690455347 2.104052729708 -0.576094821787
7 C -1.153263398035 2.875479878269 -2.148739069388
8 C -0.359637407977 1.825371094434 -1.685875050304
9 H -2.650241234330 0.236652479197 0.261253913812
10 C -0.901812812594 0.886999388186 -0.811380889784
11 H 0.669890486663 1.751791340285 -2.009061227277
12 H -1.295450035823 4.329446101240 -3.585943315910
13 H 0.144114817069 3.103235826732 -4.243680007326
14 C 0.000263567456 6.257399449358 -2.625301994655
15 H -0.523789366113 6.483953695153 -3.552768975443
16 H -0.632546962637 6.552222434732 -1.781149233262
17 C 0.329362447685 4.798929107433 -2.455362117752
18 H 0.933466307329 6.818335620342 -2.596496353438
19 O 1.293257444851 4.388945715434 -1.865684593037
20 O 1.152343906543 4.898601658342 -5.159925536698
21 C 2.558689895277 3.395743307530 -6.366463769193
22 C 1.423147155280 3.747190369676 -5.444693541934
23 O 0.726837838679 2.720804497010 -4.955705290933
24 H 2.681069078342 4.257150564229 -7.023717538777
25 H 3.479228793266 3.262471553418 -5.792225263048
26 H 2.392310787965 2.477374275151 -6.929382869096
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 36
Coordinates:
0 C -3.039861198141 1.988815219059 -0.873831732156
1 H -0.271622017697 0.079729918762 -0.419575996270
2 N -0.608200020913 3.874495703950 -3.006097110005
3 C -2.238383124147 0.954163602001 -0.396531000996
4 C -2.504368054448 2.953715541141 -1.722363716845
5 H -3.124484973522 3.768018146430 -2.084217775366
6 H -4.081208620935 2.052736913914 -0.579670828047
7 C -1.167275752853 2.875425985923 -2.111830849718
8 C -0.364539403830 1.834056666891 -1.646591748341
9 H -2.653842789831 0.206018412692 0.268657418446
10 C -0.901286402873 0.883815180910 -0.782350706124
11 H 0.670075046610 1.783918242222 -1.955838168777
12 H -1.350328212185 4.339063488473 -3.522613810026
13 H 0.140924849289 3.107178592891 -4.322512398017
14 C 0.019916323083 6.261242116824 -2.654339931995
15 H -0.474824645819 6.465468346374 -3.603395630934
16 H -0.625918777853 6.598405092014 -1.836156454872
17 C 0.306684847013 4.796477723313 -2.452757925119
18 H 0.969654601141 6.791112029552 -2.614102138418
19 O 1.252253056945 4.395907679062 -1.833134861837
20 O 1.194352348550 4.936377290046 -5.120287787028
21 C 2.573389937425 3.409069571438 -6.381712672949
22 C 1.444573298707 3.805103106033 -5.460884190584
23 O 0.750215031272 2.726743207841 -5.069018352838
24 H 2.798759810181 4.268227917539 -7.017693656312
25 H 3.469770119925 3.157648444979 -5.812245611570
26 H 2.311034724904 2.536485859729 -6.980412363303
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 37
Coordinates:
0 C -3.037401634375 1.923709898763 -0.900477141786
1 H -0.214884285150 0.089931180056 -0.472198546860
2 N -0.654820773859 3.941728239880 -2.950166594791
3 C -2.208820215633 0.901022251249 -0.444872712655
4 C -2.523168067702 2.930339497864 -1.712891131220
5 H -3.164789182170 3.736112971729 -2.055990654428
6 H -4.083168107544 1.947089311345 -0.616059311138
7 C -1.180843884341 2.905008396535 -2.089500561458
8 C -0.350737752143 1.875292130791 -1.648550456949
9 H -2.607187917945 0.121012624439 0.193636643142
10 C -0.866084816062 0.884240207822 -0.818283842944
11 H 0.688182333167 1.865226312704 -1.946930952249
12 H -1.408589723668 4.425554759584 -3.427726107831
13 H 0.090665151361 3.138588614829 -4.365888502798
14 C 0.053725043060 6.315826964015 -2.662891869299
15 H -0.431100660507 6.499315545790 -3.622122151796
16 H -0.586498832375 6.703543845417 -1.862742780820
17 C 0.290643632131 4.847134063623 -2.412051763307
18 H 1.014260498428 6.825174762665 -2.635355514225
19 O 1.242491358752 4.445085464070 -1.789393130241
20 O 1.213896147670 4.942741318822 -5.153128713158
21 C 2.565922903827 3.336793517959 -6.355156910917
22 C 1.428561853836 3.796677048464 -5.477119512016
23 O 0.654680882694 2.764925719245 -5.081764376336
24 H 2.863643165873 4.165696047050 -6.997614203418
25 H 3.421282301991 3.054249054918 -5.736174858539
26 H 2.285600580683 2.467400250375 -6.950094341963
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 38
Coordinates:
0 C -3.026121960953 1.870392033138 -0.901373871830
1 H -0.155554846004 0.094442606107 -0.556679590367
2 N -0.724884427245 4.003195275132 -2.908030793049
3 C -2.167994569555 0.854967223021 -0.485392867176
4 C -2.544952226019 2.913184972680 -1.688509588070
5 H -3.209806745797 3.713320169770 -1.998834517863
6 H -4.068903519071 1.860329706664 -0.605427128455
7 C -1.206051331751 2.931373838784 -2.078576489392
8 C -0.345541721579 1.909954179898 -1.677990860186
9 H -2.540022983798 0.047244693722 0.134105886579
10 C -0.829432250798 0.882258737043 -0.873225597863
11 H 0.690807956956 1.933482550321 -1.984438919526
12 H -1.490261636128 4.507403005135 -3.342473516258
13 H 0.014093373040 3.183701873802 -4.378947469050
14 C 0.084738728016 6.355851709416 -2.705385105531
15 H -0.373868668134 6.517373241543 -3.682385668540
16 H -0.559430871307 6.792987881211 -1.934358337864
17 C 0.274981407012 4.890120582183 -2.397769776497
18 H 1.057095833076 6.842978870579 -2.677554481160
19 O 1.205127659148 4.476109011365 -1.745306086583
20 O 1.270334762936 4.932728825085 -5.125526296305
21 C 2.565483440163 3.279794610797 -6.312259537531
22 C 1.429269755079 3.782575343471 -5.460185195727
23 O 0.580246217602 2.805130067510 -5.082659490899
24 H 2.951266879559 4.101439110452 -6.914123209914
25 H 3.364597501094 2.915232277196 -5.659939705403
26 H 2.250244244457 2.451847603974 -6.948261785538
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 39
Coordinates:
0 C -3.016092712199 1.804847299826 -0.945049079864
1 H -0.095909597906 0.105548782920 -0.631171237878
2 N -0.765508181739 4.089639403215 -2.823384882226
3 C -2.131919133149 0.799278979202 -0.560447413442
4 C -2.556738289447 2.896791919610 -1.677190343010
5 H -3.242833756546 3.687875607940 -1.963020334676
6 H -4.062456682686 1.748218337117 -0.667809312971
7 C -1.212188334275 2.974160670367 -2.041593851083
8 C -0.324210732972 1.963703018910 -1.672886552207
9 H -2.487492857983 -0.046679577636 0.016062764730
10 C -0.788967158943 0.885909621534 -0.923725172714
11 H 0.715159118877 2.031450220372 -1.960595460972
12 H -1.538537456992 4.608307689740 -3.223970805092
13 H -0.041434006660 3.240149642270 -4.373642413906
14 C 0.114775400301 6.393239820964 -2.739459581748
15 H -0.331568468319 6.509163587161 -3.729030111354
16 H -0.522917833253 6.892899380443 -2.000836565785
17 C 0.260390573355 4.944572349546 -2.351204543605
18 H 1.096858991776 6.861504669372 -2.730545736418
19 O 1.180327644518 4.528956798259 -1.686531451895
20 O 1.306388431878 4.932959318080 -5.114885388610
21 C 2.537222179638 3.204825049520 -6.278695902053
22 C 1.419189273737 3.772457667764 -5.448289396790
23 O 0.516021336205 2.843312633774 -5.074011513758
24 H 2.989183692378 3.984482091879 -6.889265016973
25 H 3.295604979647 2.807383745651 -5.595625192706
26 H 2.183113580760 2.384461272199 -6.904705502990
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 40
Coordinates:
0 C -3.004663798559 1.752262832412 -0.984915557333
1 H -0.041415073464 0.127493394584 -0.692944857000
2 N -0.808198221898 4.160276812051 -2.760755034252
3 C -2.096615341492 0.759175447531 -0.623880943420
4 C -2.569093380091 2.880227180786 -1.675193947249
5 H -3.275023540381 3.660534881611 -1.941842165848
6 H -4.052083989956 1.656857735709 -0.722389675616
7 C -1.222283691504 3.010624552237 -2.020869305663
8 C -0.309940367981 2.012442557508 -1.674349426829
9 H -2.433797032959 -0.115538437543 -0.080152635482
10 C -0.753476938678 0.897084693803 -0.968202857549
11 H 0.730353325071 2.119135962172 -1.943940724811
12 H -1.588678194986 4.681425784705 -3.141916683650
13 H -0.067506905618 3.273229285296 -4.349271949331
14 C 0.141522620483 6.426364872859 -2.776588149618
15 H -0.287705474986 6.514413533617 -3.775329222632
16 H -0.491428051498 6.968136271335 -2.064550637117
17 C 0.252454861784 4.990402012493 -2.330107695814
18 H 1.135118436218 6.870301882183 -2.774916358965
19 O 1.148000576055 4.567689615441 -1.634123968270
20 O 1.356154789849 4.916141685319 -5.066523294731
21 C 2.500814571780 3.147010591491 -6.246594620712
22 C 1.417109492590 3.756818606751 -5.405217964049
23 O 0.492473269492 2.850879917669 -5.031218926289
24 H 2.997169702945 3.916040524973 -6.836131843856
25 H 3.232437596576 2.682970369765 -5.577968024653
26 H 2.093760761207 2.367017433240 -6.891613529261
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 41
Coordinates:
0 C -2.999317807962 1.683318239397 -1.085006989486
1 H 0.008313052809 0.167901903447 -0.690840539633
2 N -0.822335099038 4.236880448366 -2.662662899404
3 C -2.071522971565 0.713269789801 -0.712246777492
4 C -2.574930199133 2.852708403879 -1.708767179421
5 H -3.298595922423 3.611901853859 -1.988703174988
6 H -4.054648959029 1.535220858643 -0.886519689344
7 C -1.217223677976 3.054001247389 -1.971610404727
8 C -0.283740507199 2.079843950752 -1.610131207390
9 H -2.400631514783 -0.195840708085 -0.222725944904
10 C -0.719085344984 0.919644433362 -0.975157697926
11 H 0.764311048447 2.236204783959 -1.815587273848
12 H -1.601309408320 4.764932685286 -3.035701749946
13 H -0.088435098004 3.313278524131 -4.296323821891
14 C 0.180029206257 6.456969325601 -2.793105033682
15 H -0.262412511925 6.504592801525 -3.787758144931
16 H -0.425910767487 7.051462164234 -2.099052910104
17 C 0.260208003368 5.043044964001 -2.275460699138
18 H 1.182002389223 6.879646789376 -2.829948314486
19 O 1.161211646011 4.621886324022 -1.584804629446
20 O 1.373066861747 4.900348739791 -5.062328313174
21 C 2.435418875078 3.082446047913 -6.242424211955
22 C 1.392242116838 3.738655674432 -5.384358271980
23 O 0.454593517868 2.861550640935 -4.974805983929
24 H 2.930914342241 3.819022108982 -6.872571742364
25 H 3.178757330703 2.629571428896 -5.578431584382
26 H 1.994491399237 2.286956576108 -6.844474810028
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 42
Coordinates:
0 C -2.997768500123 1.630492901826 -1.178006151471
1 H 0.032648509295 0.220305284297 -0.614910088481
2 N -0.832434751992 4.280806169078 -2.595047620606
3 C -2.060327894673 0.688488698969 -0.759793269702
4 C -2.578314767519 2.821845491040 -1.760303978375
5 H -3.311286218615 3.557625493921 -2.076801150843
6 H -4.057385800967 1.442589327266 -1.047820163657
7 C -1.214980537964 3.079270018658 -1.936857615305
8 C -0.271085460661 2.133002760456 -1.526634057333
9 H -2.385062069403 -0.238943784154 -0.302877289144
10 C -0.703305549850 0.948838711221 -0.935490121405
11 H 0.781687963486 2.329456559514 -1.657836109554
12 H -1.608382094217 4.807406687949 -2.975377561342
13 H -0.077876230201 3.327722418547 -4.237765241136
14 C 0.208554281197 6.474560780483 -2.801472716686
15 H -0.244718379552 6.508724229189 -3.791564102268
16 H -0.375854260419 7.094819261937 -2.111652093159
17 C 0.275173309025 5.071243125182 -2.251561697464
18 H 1.217149975323 6.878560731840 -2.862617315865
19 O 1.173899748540 4.652879831543 -1.557686694327
20 O 1.411045147663 4.880917166792 -5.024445645496
21 C 2.376262224224 3.051209646834 -6.276610645060
22 C 1.392360905917 3.712361365918 -5.351815941498
23 O 0.460909802781 2.852236077354 -4.902928303832
24 H 2.865728159000 3.801222752199 -6.895807301411
25 H 3.134299436728 2.547206593435 -5.668731003568
26 H 1.884523052979 2.294571698707 -6.889096121011
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 43
Coordinates:
0 C -2.985753502097 1.568628378647 -1.317848315504
1 H 0.029670553576 0.289233074188 -0.450534017051
2 N -0.816593808729 4.315155335405 -2.517796873342
3 C -2.056340800163 0.665309646725 -0.806529846760
4 C -2.560873379648 2.778387517940 -1.854558531068
5 H -3.289059773373 3.482287613205 -2.246613441507
6 H -4.044177400713 1.335569399597 -1.296500250202
7 C -1.199568992593 3.098073448063 -1.891779965410
8 C -0.262189582540 2.191218115239 -1.385721544741
9 H -2.385012590705 -0.277871853019 -0.386076409112
10 C -0.701508676253 0.986543562083 -0.843463915807
11 H 0.788638198795 2.433282652068 -1.405971683094
12 H -1.586601102151 4.838661652101 -2.911908137763
13 H -0.060274621762 3.339974567797 -4.187930606222
14 C 0.246584098923 6.494095068929 -2.779690946103
15 H -0.243158168157 6.519036861980 -3.752530575713
16 H -0.297645202692 7.139996822341 -2.080653714994
17 C 0.304647280488 5.097551006137 -2.205452075865
18 H 1.259156179469 6.876658399119 -2.885737730278
19 O 1.227429605312 4.676757610440 -1.543666081491
20 O 1.411931864277 4.870294230510 -5.046499850994
21 C 2.294119257223 3.023236891373 -6.329037563269
22 C 1.363463312179 3.703551454676 -5.361629290736
23 O 0.448439710209 2.851486164428 -4.860349132028
24 H 2.741518527338 3.762900342087 -6.990728820384
25 H 3.092694588035 2.540439942757 -5.757110196132
26 H 1.775924425753 2.248962095183 -6.895190484430
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 44
Coordinates:
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1 H -0.008198631885 0.342463860600 -0.285504589494
2 N -0.795919437734 4.312387634076 -2.490087298935
3 C -2.070528456870 0.664454685949 -0.798160721353
4 C -2.538896491120 2.743056691925 -1.928882554129
5 H -3.250638773584 3.422189806742 -2.389334177442
6 H -4.030569750649 1.283468906668 -1.444499316485
7 C -1.184970569277 3.092230931906 -1.875134085281
8 C -0.268683401840 2.216934426301 -1.281726547072
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10 C -0.723454540254 1.014608744651 -0.745945663958
11 H 0.775551205291 2.481777750116 -1.231813521425
12 H -1.561179077353 4.829564084341 -2.900966288227
13 H -0.034374396713 3.337017822188 -4.162345146190
14 C 0.264287043820 6.496224375986 -2.754445225732
15 H -0.253762432115 6.531729664110 -3.712780291041
16 H -0.253807378158 7.142375340661 -2.036704488699
17 C 0.329759781758 5.093975590473 -2.192130477100
18 H 1.277366295633 6.868207146184 -2.887336296950
19 O 1.270261977513 4.670041399308 -1.556253423659
20 O 1.412344779753 4.868415399769 -5.066481194432
21 C 2.251456394977 3.032753293801 -6.388736115821
22 C 1.354144494115 3.703408835866 -5.382449833277
23 O 0.461317075022 2.847408478741 -4.847700321543
24 H 2.668810886260 3.782055071553 -7.059065527979
25 H 3.074665470348 2.550481473435 -5.852642042197
26 H 1.718206414164 2.261134774046 -6.944163136630
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 45
Coordinates:
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1 H -0.041762435081 0.392172481744 -0.158442747924
2 N -0.778829910058 4.307375794471 -2.479521701565
3 C -2.079037281156 0.669734547292 -0.785319357591
4 C -2.516371468556 2.715007907630 -1.987581901729
5 H -3.212455099217 3.372154089931 -2.500873109084
6 H -4.010867199383 1.244895366084 -1.548247967760
7 C -1.171529331392 3.086043587915 -1.870597768444
8 C -0.275305382004 2.238771721055 -1.210567329919
9 H -2.426478460136 -0.266448194120 -0.364573506432
10 C -0.741953390584 1.041931804491 -0.671338761955
11 H 0.761465741106 2.521343921848 -1.116585157600
12 H -1.542784344200 4.818527959266 -2.900022706343
13 H -0.016475723032 3.329464269245 -4.157266365056
14 C 0.273749102382 6.498592706405 -2.724373662343
15 H -0.267483609379 6.552707800220 -3.669623944100
16 H -0.223777614821 7.136625335270 -1.985960592467
17 C 0.346914653838 5.086436658249 -2.187051588091
18 H 1.287402730141 6.861933600229 -2.876004814766
19 O 1.298305404459 4.656498892748 -1.570356498008
20 O 1.407819037838 4.869543544354 -5.087442110347
21 C 2.222417615352 3.037815526985 -6.430918396677
22 C 1.344954538029 3.704843618933 -5.405585044428
23 O 0.466124512003 2.844649322172 -4.851314893602
24 H 2.634602640912 3.792678965806 -7.098321963934
25 H 3.049020824693 2.540895262961 -5.914320494473
26 H 1.673582085677 2.279702046056 -6.989964209232
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 46
Coordinates:
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1 H -0.054518118571 0.417702387309 -0.106935641519
2 N -0.770600027074 4.306710836456 -2.477971171176
3 C -2.079345207965 0.674323263779 -0.781266193853
4 C -2.504277527121 2.703145492363 -2.015544292846
5 H -3.193144681774 3.348568623461 -2.552696911351
6 H -3.997187993663 1.226121400949 -1.595632378218
7 C -1.164617112280 3.085374909314 -1.870549089714
8 C -0.277113296506 2.251738145743 -1.182767551608
9 H -2.429600737378 -0.259715045378 -0.358190291834
10 C -0.747957329889 1.056957535006 -0.641809110564
11 H 0.755996851702 2.542439987015 -1.074322371523
12 H -1.533640071985 4.816705824474 -2.901268268656
13 H -0.010974037625 3.323768060150 -4.152121100614
14 C 0.275250164433 6.501572035942 -2.706635450416
15 H -0.280520171799 6.567439747049 -3.642830092614
16 H -0.211432077932 7.130899175679 -1.954019450896
17 C 0.356616755884 5.083561668967 -2.187480023451
18 H 1.287460766555 6.864597473471 -2.869820803927
19 O 1.310554653962 4.649711485460 -1.577084179907
20 O 1.402003871626 4.867386938108 -5.096699917336
21 C 2.208667480435 3.036400825608 -6.446592538874
22 C 1.337926445582 3.702951317257 -5.416469484667
23 O 0.466471207141 2.840842737547 -4.853570499318
24 H 2.635026122067 3.790512770715 -7.105802136141
25 H 3.023786873803 2.518709840597 -5.932222227793
26 H 1.647442864670 2.294986639392 -7.016128497531
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 47
Coordinates:
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1 H -0.057573088381 0.434360824958 -0.081882072224
2 N -0.766919833886 4.316027954963 -2.469056955134
3 C -2.072683905347 0.674435425691 -0.790079990265
4 C -2.492825179572 2.696907047056 -2.036371269914
5 H -3.177707375028 3.334752505521 -2.587332897427
6 H -3.980495229580 1.208652733839 -1.639150745712
7 C -1.158500872630 3.090331156088 -1.868335027230
8 C -0.275949162803 2.264655747232 -1.164793600150
9 H -2.422948476861 -0.261154093441 -0.370426459489
10 C -0.746991644749 1.067041962383 -0.629653232268
11 H 0.753008221776 2.563850030714 -1.043113955998
12 H -1.530989143610 4.825730667374 -2.890763344177
13 H -0.007765954294 3.316741758054 -4.144471691794
14 C 0.273980829143 6.509877541595 -2.693313648385
15 H -0.295234033676 6.584264456035 -3.621009763548
16 H -0.201248565536 7.134651572356 -1.929829083707
17 C 0.360480993256 5.088845156005 -2.184175645799
18 H 1.284737833396 6.871742246389 -2.869300843951
19 O 1.315915322856 4.655322700872 -1.574678475987
20 O 1.396142965886 4.860602927748 -5.104078500859
21 C 2.194972972712 3.024767041988 -6.453191262061
22 C 1.331165513904 3.695723115331 -5.421043545049
23 O 0.464763939974 2.834433198089 -4.848179873643
24 H 2.645537684075 3.775762975815 -7.099516942493
25 H 2.989856930330 2.476349127806 -5.939119332818
26 H 1.617486864524 2.307290586487 -7.037586930343
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 48
Coordinates:
0 C -2.932660946270 1.490031287286 -1.523302525531
1 H -0.051640215225 0.444418780974 -0.078674186626
2 N -0.767011527921 4.328593139595 -2.460387497736
3 C -2.061027224381 0.671291350263 -0.806744900175
4 C -2.485022295838 2.694762079459 -2.049941927040
5 H -3.169446172518 3.328399675485 -2.606272169512
6 H -3.964438327578 1.193021761445 -1.673047723469
7 C -1.155562627827 3.098264389637 -1.866784687816
8 C -0.273666868054 2.277187928523 -1.156824036134
9 H -2.408119204361 -0.268587040887 -0.394024308267
10 C -0.740383298527 1.073631457305 -0.631250949231
11 H 0.751232171165 2.585214683520 -1.023543558624
12 H -1.530880335568 4.839676251657 -2.880636239116
13 H -0.009360226171 3.310527920865 -4.134902675807
14 C 0.273644994900 6.520999101705 -2.683476704579
15 H -0.307631424256 6.601751151920 -3.603129863194
16 H -0.189913776144 7.143362158223 -1.910793575185
17 C 0.362549769571 5.098630283468 -2.178777672217
18 H 1.282275460466 6.883006910743 -2.871572429758
19 O 1.317879303391 4.665579898970 -1.568989412439
20 O 1.386509621089 4.853083404669 -5.110218885328
21 C 2.182329831332 3.007696605879 -6.450364733542
22 C 1.320984230791 3.686719297481 -5.421995828555
23 O 0.457754136685 2.826860483044 -4.841456561833
24 H 2.661899377999 3.752719523770 -7.082268034660
25 H 2.952415371890 2.429411876785 -5.931397209485
26 H 1.592750201357 2.313165638219 -7.050731704142
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 49
Coordinates:
0 C -2.921722972838 1.484155943333 -1.542228875494
1 H -0.042393148884 0.450444150628 -0.085661558849
2 N -0.769963875247 4.343078578963 -2.450094915495
3 C -2.048362528931 0.667051871940 -0.825905683675
4 C -2.479578136299 2.695297110318 -2.058654529692
5 H -3.165281999640 3.327214602843 -2.615395637303
6 H -3.950302597954 1.180325179166 -1.699921556078
7 C -1.154489173156 3.107440990725 -1.864934935079
8 C -0.271366910781 2.288728104268 -1.153289113137
9 H -2.391053437231 -0.278201012168 -0.421812992281
10 C -0.731999403792 1.078156188675 -0.638822829119
11 H 0.749738333443 2.604555283863 -1.009269472376
12 H -1.532862786791 4.853830099591 -2.872332248860
13 H -0.007388595188 3.299263582203 -4.120571094373
14 C 0.272377398060 6.532820503884 -2.677793063677
15 H -0.319484986683 6.618631587506 -3.590337146220
16 H -0.178025433335 7.156768281209 -1.898419227699
17 C 0.359694014590 5.110843606480 -2.171203403456
18 H 1.279671779755 6.892438405308 -2.877677943407
19 O 1.314161554610 4.681625072309 -1.556626699346
20 O 1.376653724028 4.841583320302 -5.113482595077
21 C 2.171479448252 2.990562721421 -6.446873523532
22 C 1.314563598071 3.673427126455 -5.417102907351
23 O 0.457168438038 2.813849034890 -4.827096310142
24 H 2.680857454860 3.733544474585 -7.057117908318
25 H 2.914430669118 2.375880156262 -5.930284289385
26 H 1.568939573925 2.326105035041 -7.068599540576
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 50
Coordinates:
0 C -2.908632154402 1.476371054375 -1.566939862830
1 H -0.035675267967 0.458777389229 -0.086799736797
2 N -0.771701367434 4.358128614507 -2.437165950133
3 C -2.035362411117 0.662182829590 -0.847383558284
4 C -2.471863312171 2.694767973846 -2.070934174266
5 H -3.157407203420 3.324391829721 -2.630545935577
6 H -3.932810843747 1.164348723450 -1.736673665065
7 C -1.152972810104 3.117570445581 -1.861358521423
8 C -0.270275828798 2.302378975861 -1.144445125408
9 H -2.373567477918 -0.289173637516 -0.453935200329
10 C -0.724741142889 1.084220852652 -0.643133156307
11 H 0.745861608678 2.626709915428 -0.984821502288
12 H -1.531151270520 4.865894536230 -2.868766679679
13 H 0.000802718557 3.281498205197 -4.099512167573
14 C 0.272093263585 6.546431088313 -2.672067295589
15 H -0.334257268027 6.635714562326 -3.574695280081
16 H -0.159418093079 7.175415774366 -1.885853742402
17 C 0.357235828402 5.126466354679 -2.158797532550
18 H 1.277588670060 6.901388562351 -2.888656284184
19 O 1.310980656126 4.703200519409 -1.538858058210
20 O 1.360115672352 4.829036444875 -5.118041976934
21 C 2.156358494696 2.973393922528 -6.445595055399
22 C 1.306807177447 3.657604316064 -5.410225836864
23 O 0.462058641119 2.794658335502 -4.806760326206
24 H 2.698115997550 3.714851074895 -7.028794599441
25 H 2.868183608594 2.316001885095 -5.938118201700
26 H 1.539094114424 2.347189451444 -7.092630574481
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 51
Coordinates:
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1 H -0.077149783700 0.423191579415 -0.109762130570
2 N -0.813317953056 4.343424764277 -2.421310091731
3 C -2.101758624391 0.676788570627 -0.785484195222
4 C -2.538292414640 2.723455395632 -1.985527583030
5 H -3.230612940790 3.373291710406 -2.512964142908
6 H -4.022019916733 1.229084868972 -1.592040619863
7 C -1.202221009303 3.112724696243 -1.832583067149
8 C -0.310727570223 2.274446389513 -1.154225037506
9 H -2.446125476764 -0.267433378805 -0.380510933723
10 C -0.773204111470 1.067031188299 -0.635561456119
11 H 0.719531400532 2.570979455785 -1.033869554011
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13 H 0.173495475764 3.128506306133 -4.090291367816
14 C 0.267462229735 6.515976763492 -2.688779316811
15 H -0.352957806921 6.606601327129 -3.581359474977
16 H -0.134716071083 7.163562566917 -1.902174818798
17 C 0.332586377914 5.099014444652 -2.162599452793
18 H 1.276716984716 6.845615559809 -2.925383179726
19 O 1.294431508478 4.658874524310 -1.568096691513
20 O 1.269777997972 4.819686968853 -5.199673551637
21 C 2.251373335238 3.058391255703 -6.527306225989
22 C 1.366103131557 3.643134757460 -5.459740451746
23 O 0.674656980111 2.689195278459 -4.801886721932
24 H 2.640141980948 3.858000345153 -7.154373351056
25 H 3.084673430213 2.533003111096 -6.052302568108
26 H 1.703816905269 2.328104559806 -7.125518470913
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 52
Coordinates:
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1 H -0.060702075179 0.423759489701 -0.152650001300
2 N -0.805384327756 4.360240490879 -2.433047739857
3 C -2.082818248417 0.673217157976 -0.836773564500
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5 H -3.216702920563 3.378440582778 -2.547266689815
6 H -4.001541116958 1.222388818391 -1.648917941120
7 C -1.190508929668 3.123340396232 -1.857560096786
8 C -0.298173156774 2.283323960236 -1.181662424410
9 H -2.424445053171 -0.276296875588 -0.441958616345
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11 H 0.729862574003 2.583945673792 -1.053349456057
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13 H 0.213537770235 3.084756628657 -3.944902695108
14 C 0.288762687198 6.521645715822 -2.719646060113
15 H -0.361001581869 6.622495293073 -3.590016796150
16 H -0.072659641697 7.178741324242 -1.921332532600
17 C 0.346832239534 5.105895582714 -2.189040569287
18 H 1.295036422846 6.832654786427 -2.992364167517
19 O 1.314224465452 4.659970737344 -1.606721295796
20 O 1.161976169852 4.804639604077 -5.148584788210
21 C 2.192812772998 3.060822159407 -6.463210141686
22 C 1.320403301873 3.628283786264 -5.376187038107
23 O 0.718265270663 2.656093540666 -4.658458749750
24 H 2.552400758513 3.866997628676 -7.098766852594
25 H 3.043043282051 2.543948427148 -6.009776315012
26 H 1.641018862187 2.323683973048 -7.049812162279
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 53
Coordinates:
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1 H -0.051697600921 0.485420151337 -0.059207649496
2 N -0.772875171558 4.389228914192 -2.404147975250
3 C -2.026546440887 0.661632920015 -0.887359267416
4 C -2.455135228241 2.695846086103 -2.112012375701
5 H -3.130889094957 3.317331608074 -2.691827536373
6 H -3.899863452268 1.138640659975 -1.839734585250
7 C -1.151005034413 3.140044782789 -1.853205367979
8 C -0.279847686442 2.333179474849 -1.111385598685
9 H -2.362218414323 -0.297885474496 -0.512036379701
10 C -0.731074999519 1.103368569906 -0.635516276394
11 H 0.724704832991 2.672449392443 -0.914128144347
12 H -1.517760806068 4.884951732972 -2.871297246827
13 H 0.066393937710 3.158113777236 -3.999515290264
14 C 0.294819405932 6.560889551604 -2.666411537821
15 H -0.356626907710 6.663045180510 -3.535384469879
16 H -0.068644476108 7.214388635349 -1.866239548466
17 C 0.359790143676 5.144905383949 -2.138477069010
18 H 1.299790535354 6.875701747202 -2.941332940847
19 O 1.317192502327 4.712878708983 -1.526853261191
20 O 1.210419053189 4.801395195508 -5.145589554421
21 C 2.114251834369 2.981024760710 -6.453636934305
22 C 1.270591647050 3.618487182636 -5.384712648662
23 O 0.569396440773 2.696192859620 -4.689472027027
24 H 2.614180979563 3.749592153973 -7.038308106270
25 H 2.854224194099 2.326761495595 -5.984850825693
26 H 1.491715259492 2.355088718272 -7.097234391869
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 54
Coordinates:
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1 H -0.081383468083 0.486508163219 -0.036904632764
2 N -0.790799916630 4.389727007311 -2.385278366068
3 C -2.055109100275 0.666580704205 -0.867131185744
4 C -2.477518741800 2.701827254053 -2.092080476223
5 H -3.151203164339 3.325624391539 -2.672068117889
6 H -3.926559009073 1.148306632048 -1.820364196418
7 C -1.172761491916 3.143117170678 -1.833185292991
8 C -0.304635295124 2.334809907327 -1.089083807781
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11 H 0.701004352933 2.670377977787 -0.890247484960
12 H -1.530276698924 4.884437992171 -2.861956112307
13 H 0.183605213881 3.060671117195 -3.965266217212
14 C 0.300087019220 6.548958056180 -2.677141714715
15 H -0.377645673632 6.658877217811 -3.524649541883
16 H -0.020480754251 7.216669595025 -1.870442049930
17 C 0.353591072302 5.136210785033 -2.138157923507
18 H 1.301844375991 6.840436611308 -2.986840690899
19 O 1.313334279640 4.700653833037 -1.532395722574
20 O 1.128964925492 4.780035562756 -5.179647772320
21 C 2.139092296744 3.024817692958 -6.498963598042
22 C 1.289267715571 3.602860909658 -5.400692031858
23 O 0.702944174949 2.633234479232 -4.665732456821
24 H 2.589389951007 3.828314682091 -7.076941053795
25 H 2.916712743222 2.391695951140 -6.064166791191
26 H 1.529532552721 2.387215091207 -7.143850032012
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 55
Coordinates:
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1 H -0.111997739997 0.514073515254 0.019577095907
2 N -0.792506976167 4.399909795344 -2.364610402732
3 C -2.060663133751 0.668431220813 -0.872662468749
4 C -2.466438331486 2.693278151415 -2.120441778881
5 H -3.128616053073 3.307733913433 -2.723270733236
6 H -3.906796690647 1.126082667656 -1.885393631974
7 C -1.174835559056 3.150157937090 -1.823669718911
8 C -0.321954688144 2.354731989860 -1.048293531559
9 H -2.399651814876 -0.292650803477 -0.504531823155
10 C -0.777849089244 1.123658583893 -0.580924743284
11 H 0.673653483647 2.701826172655 -0.820473587589
12 H -1.520229581525 4.884963512054 -2.868200943296
13 H 0.262336273528 2.982851197713 -3.911881077045
14 C 0.317626454442 6.546736399607 -2.680641830364
15 H -0.387700204868 6.666175407546 -3.503886623516
16 H 0.044558362391 7.229801355339 -1.869659271471
17 C 0.358087764099 5.138441270806 -2.128459987888
18 H 1.314492036527 6.809979216854 -3.029398424725
19 O 1.315749133859 4.701362274493 -1.519307786641
20 O 1.038913626880 4.749936739183 -5.183297284504
21 C 2.115306169409 3.048919872264 -6.521152284385
22 C 1.274502885637 3.583476566109 -5.394176551176
23 O 0.786626462114 2.585248261544 -4.626416398111
24 H 2.549942893601 3.874825318454 -7.079308075383
25 H 2.900846862136 2.402134324954 -6.123644653966
26 H 1.496306468674 2.434254451774 -7.179811642048
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 56
Coordinates:
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1 H -0.157092128037 0.547312278793 0.089652566716
2 N -0.790337886968 4.411623744574 -2.340280604316
3 C -2.069313445523 0.671429243951 -0.882716320645
4 C -2.446514966073 2.682247692338 -2.162326754409
5 H -3.090496852176 3.285333279842 -2.795576109362
6 H -3.877428983607 1.101131825279 -1.974286996796
7 C -1.173232963470 3.157550467021 -1.815506052436
8 C -0.343984891573 2.377157989094 -0.999960432554
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10 C -0.805138457251 1.143969279792 -0.542593529342
11 H 0.638024788648 2.737398631136 -0.736045053326
12 H -1.498575836292 4.879260042185 -2.886031739624
13 H 0.363871629167 2.894431768574 -3.835165378285
14 C 0.349717530295 6.538779199370 -2.690011045957
15 H -0.376776679813 6.662356217959 -3.493702144220
16 H 0.122423252800 7.245194839125 -1.885720223140
17 C 0.368414840328 5.139221169253 -2.114882557801
18 H 1.343178197438 6.761962521846 -3.075120542595
19 O 1.319261773768 4.696927223116 -1.497175067773
20 O 0.914923876194 4.705424665706 -5.171936209488
21 C 2.072502968331 3.084638151156 -6.539249290206
22 C 1.244632102549 3.560563324180 -5.376673508430
23 O 0.886708872508 2.536763020052 -4.572921324300
24 H 2.438300994390 3.939635748872 -7.103956974713
25 H 2.906497196907 2.475789132229 -6.185112898924
26 H 1.457405925465 2.452909940432 -7.185657789695
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 57
Coordinates:
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1 H -0.189795242771 0.586031249697 0.141519196765
2 N -0.781484078851 4.443752349629 -2.306882469790
3 C -2.046615240434 0.667100716550 -0.937369516521
4 C -2.397891971634 2.672424643409 -2.233461157081
5 H -3.018429131015 3.262431077208 -2.901478587255
6 H -3.799014928073 1.058371945936 -2.130741106170
7 C -1.157787490469 3.178045974280 -1.812880421683
8 C -0.358299624871 2.414070670073 -0.952926416508
9 H -2.386702551954 -0.303665066332 -0.596920352048
10 C -0.815809468330 1.168532459630 -0.525323210514
11 H 0.599460233578 2.796146600797 -0.635772187437
12 H -1.458925535673 4.884359003064 -2.910787508109
13 H 0.422904154513 2.830673348951 -3.734287134109
14 C 0.391509932514 6.547834316133 -2.691135663081
15 H -0.345630779120 6.669363380051 -3.485016431765
16 H 0.200662491263 7.282616537010 -1.903925671614
17 C 0.382070060835 5.162541264300 -2.082332332466
18 H 1.384182817452 6.726632070852 -3.101347808099
19 O 1.317724553468 4.720972081561 -1.439677729527
20 O 0.782469705198 4.649675424932 -5.135597642339
21 C 1.984777907686 3.082780913298 -6.524991122434
22 C 1.178987850103 3.524366190239 -5.333465067272
23 O 0.928230781484 2.496850418319 -4.496348817625
24 H 2.285626307591 3.952477817204 -7.106392907318
25 H 2.860740333746 2.515327706322 -6.207688414203
26 H 1.369444559602 2.429541700853 -7.149684537322
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 58
Coordinates:
0 C -2.774066031893 1.412990165488 -1.897929452691
1 H -0.218120156329 0.624376119006 0.181168609754
2 N -0.777681868368 4.484312815012 -2.269323895799
3 C -2.013110670364 0.664098942642 -1.000195704044
4 C -2.344377818673 2.669116039632 -2.302346447870
5 H -2.941377005009 3.247693685692 -3.000954294281
6 H -3.705466184337 1.018769436866 -2.288518674719
7 C -1.143165419960 3.204943941235 -1.809580690220
8 C -0.373793264749 2.455180282085 -0.909817064894
9 H -2.346108367311 -0.317493740189 -0.684772713211
10 C -0.821133481114 1.194383157145 -0.516989414686
11 H 0.553752781264 2.860516107418 -0.536846525601
12 H -1.418413218944 4.897828160698 -2.929265218741
13 H 0.464846718748 2.753214790663 -3.655803219146
14 C 0.428460819427 6.562274188297 -2.684050955102
15 H -0.314726399104 6.685159941567 -3.471847565395
16 H 0.270415582804 7.321834139181 -1.913859656977
17 C 0.388702016074 5.192614594373 -2.041608865351
18 H 1.420813130729 6.700293733709 -3.111409841510
19 O 1.306350983576 4.757125338394 -1.368125207760
20 O 0.656188715841 4.579870317659 -5.094803340722
21 C 1.896250099093 3.069245495147 -6.510740859389
22 C 1.113136686070 3.477055621708 -5.292431982216
23 O 0.960502154221 2.447868811360 -4.434827562212
24 H 2.141613340362 3.951737608309 -7.099063925381
25 H 2.804035509432 2.534950613859 -6.228430650751
26 H 1.281931348514 2.399459693043 -7.119134881083
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 59
Coordinates:
0 C -2.653545694384 1.418943043029 -2.085632461492
1 H -0.107585754907 0.610856738282 -0.002479119381
2 N -0.778283228336 4.592520590128 -2.228404424031
3 C -1.876382333337 0.649487358396 -1.221781662574
4 C -2.276640971577 2.720409217787 -2.391845685854
5 H -2.885406096439 3.316720122867 -3.065597956674
6 H -3.556492313124 1.007271799776 -2.522031745458
7 C -1.112873636445 3.275601333119 -1.840294021507
8 C -0.328877585451 2.504635080662 -0.970631400659
9 H -2.165473666029 -0.367856969212 -0.985713037446
10 C -0.723078099127 1.202627713006 -0.670434037589
11 H 0.570629774771 2.921795740283 -0.545951966427
12 H -1.397170416287 5.010720736740 -2.911782303956
13 H 0.349395493257 2.667668805072 -3.482594630629
14 C 0.437976926484 6.674696408056 -2.633607067183
15 H -0.308737841297 6.813678112201 -3.415926350091
16 H 0.300166795008 7.437219099742 -1.860707468650
17 C 0.385146370190 5.310552715931 -1.973450213958
18 H 1.429795564365 6.814016343103 -3.062187907974
19 O 1.297023803495 4.893607900713 -1.284914218547
20 O 0.519485732248 4.446701129350 -4.992026872548
21 C 1.744852169949 2.900697659431 -6.383478523966
22 C 0.991257918574 3.347775422245 -5.157529731106
23 O 0.876000768231 2.352738526289 -4.254883543375
24 H 1.977465028502 3.762510986875 -7.007638244041
25 H 2.656030497354 2.373231646693 -6.097329091898
26 H 1.130780794311 2.190592739438 -6.942656312985
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 60
Coordinates:
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1 H -0.086606421086 0.631326960620 -0.028283290872
2 N -0.771317253251 4.636654570385 -2.206049278230
3 C -1.810518013428 0.651015010164 -1.311240215822
4 C -2.216763663562 2.732894382080 -2.459697699417
5 H -2.813476813169 3.326949693754 -3.145850319227
6 H -3.449740663736 0.993741600998 -2.667196239088
7 C -1.086778551977 3.305301102271 -1.856059017956
8 C -0.317368426325 2.536236941299 -0.971350832503
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10 C -0.691003957620 1.219840928768 -0.709137360199
11 H 0.554853206899 2.967235841606 -0.505993767133
12 H -1.353268582733 5.036693075878 -2.931334623669
13 H 0.263097950590 2.611899768404 -3.420107552455
14 C 0.467988869255 6.703361898242 -2.612853501890
15 H -0.255045673621 6.830278878112 -3.419014430362
16 H 0.311857341498 7.480615130525 -1.858708568913
17 C 0.389356607428 5.349834960075 -1.933400128211
18 H 1.472559802713 6.829043740198 -3.016103487760
19 O 1.279637150857 4.940033069257 -1.212974504523
20 O 0.432062244996 4.397495174638 -4.936935516831
21 C 1.652639171078 2.849324695645 -6.326251865408
22 C 0.897779947289 3.294934914389 -5.100761170618
23 O 0.783177164489 2.301227717817 -4.197618373780
24 H 1.811736017472 3.699530310912 -6.988437732109
25 H 2.607939518054 2.406373718161 -6.039367239967
26 H 1.081119168946 2.075918391488 -6.844381740325
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 61
Coordinates:
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1 H -0.114100154667 0.653960184081 0.005437277203
2 N -0.768295906296 4.654207084918 -2.190136500322
3 C -1.800679364219 0.660696793656 -1.326730394502
4 C -2.187587688203 2.738184008222 -2.490356898349
5 H -2.766101791555 3.326052173637 -3.196516206160
6 H -3.401485829359 0.990532514656 -2.731468150811
7 C -1.079151295854 3.319716059992 -1.854268116190
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9 H -2.075446231375 -0.367469062861 -1.122658003935
10 C -0.701353732998 1.236308411822 -0.695441132780
11 H 0.523591191203 2.995056624869 -0.456181003284
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14 C 0.490855378187 6.702513293433 -2.601868974145
15 H -0.212771954254 6.822513606214 -3.426226130172
16 H 0.317895329644 7.487009746344 -1.859256184326
17 C 0.393787174171 5.354098417855 -1.914783575843
18 H 1.504857223109 6.821770394020 -2.983981833101
19 O 1.271773020820 4.944025861347 -1.178655871411
20 O 0.358188031485 4.347392389335 -4.913722963964
21 C 1.613907412073 2.857553715159 -6.332016690449
22 C 0.856262866179 3.260812978539 -5.094365868924
23 O 0.791886038438 2.254231962875 -4.201097736950
24 H 1.657514572964 3.697471090795 -7.023482621074
25 H 2.623569939585 2.540301803510 -6.062270965016
26 H 1.119875792131 2.007397074810 -6.807599833805
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 62
Coordinates:
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1 H -0.134963255213 0.665305334665 0.022835673542
2 N -0.768472412544 4.669023780257 -2.170038883722
3 C -1.801024099849 0.671460048838 -1.334973551057
4 C -2.173384227847 2.750215311050 -2.502165321703
5 H -2.740149246148 3.337113426450 -3.218066534137
6 H -3.379983388029 1.000878947776 -2.764541870228
7 C -1.076535081090 3.333470997579 -1.846698561132
8 C -0.340406612042 2.569084168640 -0.928816871445
9 H -2.077663613883 -0.357195402991 -1.136134071039
10 C -0.711950880175 1.247318106605 -0.686835015854
11 H 0.504621747230 3.009952286613 -0.424561419980
12 H -1.300457823331 5.044174587680 -2.941667570763
13 H 0.301891588387 2.465213869494 -3.427502556134
14 C 0.502073641739 6.706125457617 -2.582067272676
15 H -0.184933882879 6.821013875938 -3.421268440951
16 H 0.310367418079 7.492515817555 -1.846359423340
17 C 0.395176557973 5.358888003907 -1.894179022207
18 H 1.523576425168 6.827218712582 -2.943330125202
19 O 1.266874268258 4.945904815273 -1.150983867530
20 O 0.290494863100 4.290110926192 -4.921639201199
21 C 1.597378578269 2.855464546406 -6.351693149665
22 C 0.830079694682 3.224047346077 -5.109650443557
23 O 0.820763530338 2.216832784224 -4.216012449103
24 H 1.527359558659 3.663876680344 -7.076785564391
25 H 2.644587126964 2.677327388740 -6.094609147483
26 H 1.201917808219 1.930879588190 -6.777537943458
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 63
Coordinates:
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1 H -0.155290277134 0.677798356844 0.032896735092
2 N -0.763711735355 4.689318547569 -2.152892067561
3 C -1.788328799745 0.681084533205 -1.364309396991
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5 H -2.696051994741 3.349561109109 -3.258966104776
6 H -3.333420035080 1.007886429339 -2.830974758349
7 C -1.068361346602 3.350655994185 -1.845138926097
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9 H -2.063484708120 -0.350132424966 -1.177144919022
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11 H 0.480190128900 3.029528030805 -0.387375811423
12 H -1.273545323474 5.055614644397 -2.942844188483
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14 C 0.517447943624 6.718483578542 -2.561376010329
15 H -0.153037651119 6.829084189339 -3.414661402099
16 H 0.307320689304 7.506481431192 -1.832502129476
17 C 0.401032289298 5.372529608548 -1.872126304015
18 H 1.546064938390 6.842983833321 -2.900844930318
19 O 1.266066332069 4.959488283369 -1.120658158172
20 O 0.208457929418 4.219611948909 -4.904814798688
21 C 1.555911528975 2.842157907482 -6.354699338021
22 C 0.789732135355 3.177012587851 -5.102814137983
23 O 0.841888524547 2.172818274006 -4.208412660053
24 H 1.373421760430 3.604046992573 -7.109541937889
25 H 2.623707016699 2.805177111843 -6.121499017777
26 H 1.267854921844 1.857142276398 -6.726821498174
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 64
Coordinates:
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1 H -0.187319040488 0.687480821609 0.061258969082
2 N -0.758239403562 4.692198204860 -2.143812442695
3 C -1.804062415160 0.690759712135 -1.354653874587
4 C -2.138229394818 2.769868357830 -2.534850795878
5 H -2.676586440432 3.354301398146 -3.273624028215
6 H -3.330271568437 1.018391052293 -2.841178921847
7 C -1.067483262950 3.355889868302 -1.838803414371
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11 H 0.462506543863 3.035863421742 -0.362359923587
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13 H 0.380370163607 2.363090105281 -3.431472646608
14 C 0.528591755779 6.718295540818 -2.543882694610
15 H -0.125536944978 6.823457583098 -3.410559251082
16 H 0.295117615111 7.504440896705 -1.820345039347
17 C 0.408533412090 5.370465497328 -1.859595724331
18 H 1.563629354282 6.850370009690 -2.859605868112
19 O 1.268466008024 4.952068075057 -1.104426524789
20 O 0.144725688419 4.158107325133 -4.922466079956
21 C 1.550113895493 2.849716993724 -6.383565818972
22 C 0.775950080484 3.145417986561 -5.127311369548
23 O 0.889327345121 2.148682926025 -4.231207412706
24 H 1.260953901314 3.548969677070 -7.165132179262
25 H 2.617806982799 2.963918847226 -6.174059372972
26 H 1.386052816642 1.820240125761 -6.705865826441
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 65
Coordinates:
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1 H -0.204274953165 0.702854970014 0.084514051246
2 N -0.750170449620 4.702299903263 -2.135669912910
3 C -1.791118613959 0.695750406930 -1.364635065617
4 C -2.112085551674 2.772274447525 -2.553864356760
5 H -2.637314796294 3.352678544748 -3.305037293171
6 H -3.287892134292 1.014181516596 -2.882694472881
7 C -1.059299333728 3.364786017505 -1.836355813893
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11 H 0.441488766802 3.054457621813 -0.328576609888
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13 H 0.366500529534 2.341633089159 -3.447453201040
14 C 0.533720848779 6.732732985364 -2.517276043473
15 H -0.110946196294 6.838728955679 -3.391141856931
16 H 0.285864504913 7.514417107666 -1.793650068637
17 C 0.412599678955 5.382020493844 -1.839129041951
18 H 1.572231855119 6.873217341715 -2.817437997750
19 O 1.265762069361 4.965697824018 -1.074877481850
20 O 0.102371238294 4.120047249522 -4.940279154213
21 C 1.530655413431 2.830910859663 -6.398104255914
22 C 0.748864156166 3.116774003726 -5.144422603472
23 O 0.873275248168 2.121983634784 -4.247115142854
24 H 1.219963400318 3.511127038521 -7.188133177672
25 H 2.593851897033 2.983801022497 -6.189751986448
26 H 1.402251542074 1.792439701569 -6.706919522499
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 66
Coordinates:
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1 H -0.237156558928 0.731286404684 0.139717340120
2 N -0.730792774423 4.703778398564 -2.138156446742
3 C -1.784938807221 0.702414181843 -1.350804492215
4 C -2.078606348471 2.764517011144 -2.573068639201
5 H -2.584238011840 3.334510233435 -3.345231746657
6 H -3.242104254701 1.000253273032 -2.910843281644
7 C -1.046218407570 3.367613815306 -1.835345832507
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11 H 0.413907651667 3.078844528844 -0.284511667146
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13 H 0.326729906409 2.321111389148 -3.501336973221
14 C 0.540695971831 6.748713466194 -2.477334979717
15 H -0.086745484683 6.855201760644 -3.363680006916
16 H 0.264365963193 7.520193324608 -1.752886246785
17 C 0.421010557967 5.391260597953 -1.812916518821
18 H 1.584234943178 6.907097594312 -2.749296074092
19 O 1.259977832547 4.979076541663 -1.030871840818
20 O 0.050686627842 4.079401195944 -4.992056126197
21 C 1.522464628690 2.818492556990 -6.433072693358
22 C 0.717392708168 3.088225336563 -5.190862874781
23 O 0.840895245632 2.091382600416 -4.294334782784
24 H 1.204508930512 3.486064209984 -7.231234121570
25 H 2.578020906074 3.003089608382 -6.212304358791
26 H 1.427019499579 1.775360881060 -6.737652596157
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 67
Coordinates:
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1 H -0.294145375528 0.775555568993 0.221570795210
2 N -0.695322824823 4.704546149444 -2.147315147508
3 C -1.770912268455 0.711247810548 -1.338610251771
4 C -2.013472351747 2.748864911735 -2.613020190902
5 H -2.483729294887 3.301864450456 -3.419034727236
6 H -3.154777645097 0.973768279122 -2.969775458166
7 C -1.018407583916 3.369807688483 -1.839843305914
8 C -0.401140696553 2.645910975176 -0.809206733149
9 H -2.056185208671 -0.315908795153 -1.145154254861
10 C -0.783058941236 1.326137404901 -0.574369945796
11 H 0.368341328393 3.115919979917 -0.217536692125
12 H -1.154372183067 5.053832183529 -2.975742422432
13 H 0.248262494839 2.275288709207 -3.563856009483
14 C 0.557063389042 6.768296117635 -2.429129416915
15 H -0.038110588730 6.869103473855 -3.338241303196
16 H 0.235755718589 7.529844865217 -1.712547853805
17 C 0.434857323960 5.405461858578 -1.775659254596
18 H 1.607605091636 6.949845140516 -2.655832866019
19 O 1.249941323088 5.005506982253 -0.962852125575
20 O -0.030078685499 4.028074514644 -5.041549640835
21 C 1.492550776251 2.809519189069 -6.466413212664
22 C 0.658411572926 3.051519587342 -5.237974794526
23 O 0.779842615228 2.047518730488 -4.347721899603
24 H 1.159216672595 3.458535660989 -7.273887518161
25 H 2.535344939013 3.043067307632 -6.231647185542
26 H 1.447420469473 1.761644282694 -6.765549409076
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 68
Coordinates:
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1 H -0.364117624141 0.823670433653 0.323948088992
2 N -0.649216499932 4.685158968769 -2.167974745397
3 C -1.778980766461 0.719687670671 -1.291014274700
4 C -1.957691478761 2.720274191561 -2.633796079173
5 H -2.393426514120 3.252237186369 -3.472568617894
6 H -3.096913807686 0.941873951756 -2.981407744900
7 C -0.989399390501 3.358093582572 -1.840684174549
8 C -0.418598114242 2.661847800458 -0.765453375951
9 H -2.077976351627 -0.299794919660 -1.078678783148
10 C -0.818118977602 1.352616691307 -0.506644462548
11 H 0.330787078038 3.144487877314 -0.158509929735
12 H -1.093498066287 5.026822050305 -3.008124994514
13 H 0.159808136946 2.247560657901 -3.660635676798
14 C 0.569008729442 6.773753796442 -2.391224962359
15 H 0.006070457049 6.865609701595 -3.321676071315
16 H 0.198347526301 7.521732551096 -1.684127477873
17 C 0.453831644893 5.404225017400 -1.750116333444
18 H 1.622720918725 6.984184502940 -2.573375617704
19 O 1.245172817841 5.018986250910 -0.907494332287
20 O -0.093640053989 4.002532179147 -5.120084260407
21 C 1.490797617093 2.826675383832 -6.513046482450
22 C 0.615486803056 3.039187804822 -5.308442391626
23 O 0.719818863497 2.023931827581 -4.427342605427
24 H 1.165454722909 3.473183233526 -7.326217817304
25 H 2.520407671713 3.084641228712 -6.248581558115
26 H 1.477118420382 1.780592479643 -6.821175628371
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 69
Coordinates:
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1 H -0.434352417415 0.872188139453 0.421752573088
2 N -0.594331833189 4.653097426295 -2.200124576817
3 C -1.797407765617 0.728961499987 -1.234971056703
4 C -1.909107735864 2.686580349096 -2.646889643750
5 H -2.315460812100 3.197744140271 -3.512891630358
6 H -3.059186951035 0.909996469413 -2.971967491837
7 C -0.959052707544 3.339111158883 -1.843838488941
8 C -0.431081562674 2.672228493322 -0.728975044471
9 H -2.115457979630 -0.279456257134 -0.998748224845
10 C -0.854898239016 1.377977251917 -0.440285182686
11 H 0.304682352941 3.165493890938 -0.113977689896
12 H -1.021349791738 4.984301888447 -3.054057182424
13 H 0.062409581715 2.199313258304 -3.758938111658
14 C 0.586167723148 6.765022168045 -2.374796965116
15 H 0.066637929702 6.838451281989 -3.331842658437
16 H 0.158133354020 7.503117796705 -1.689892270995
17 C 0.475539040400 5.393738300552 -1.734841519571
18 H 1.641045601141 7.005791987533 -2.504854293597
19 O 1.238340262234 5.028535211503 -0.858532879295
20 O -0.159626596020 3.984215202011 -5.183446107438
21 C 1.494317741619 2.871887898299 -6.544764298318
22 C 0.574496498243 3.038559980649 -5.366626828967
23 O 0.666241046826 2.005916450042 -4.503724664800
24 H 1.169960927066 3.515640344258 -7.361019369363
25 H 2.505004114452 3.165973299662 -6.247647264856
26 H 1.527134703630 1.830119839338 -6.865187294577
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 70
Coordinates:
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1 H -0.464135580590 0.893193850405 0.483882284525
2 N -0.539479869270 4.594528443663 -2.252927607911
3 C -1.839354735428 0.735182396910 -1.162213131299
4 C -1.910002863890 2.653845882942 -2.628788035457
5 H -2.318959378678 3.156271110922 -3.498827557822
6 H -3.110436502860 0.898985347914 -2.893591941238
7 C -0.937202530740 3.303816261900 -1.851184415962
8 C -0.419066135547 2.656082806430 -0.720353474167
9 H -2.183108733980 -0.256529561071 -0.893289038064
10 C -0.875498869670 1.383630613214 -0.391336335846
11 H 0.332692333166 3.146619254749 -0.122759164057
12 H -0.954983172542 4.911068877309 -3.118289834931
13 H -0.015973652246 2.154198149397 -3.842298140473
14 C 0.600999103992 6.726882212160 -2.412983840103
15 H 0.136829130082 6.762968042933 -3.400062410026
16 H 0.110888389715 7.464266462355 -1.770086174906
17 C 0.492410149978 5.364508326855 -1.750959646414
18 H 1.653829964205 6.997615860194 -2.489538932717
19 O 1.223955435884 5.027701650281 -0.838729407187
20 O -0.193513481655 4.004745178912 -5.216066832636
21 C 1.528980402140 2.963627947020 -6.540805260954
22 C 0.561728456062 3.074308422946 -5.394352082038
23 O 0.637063243656 2.017561793428 -4.561037742191
24 H 1.209765856104 3.616661667251 -7.352082649099
25 H 2.518891013142 3.284293634897 -6.204316776514
26 H 1.604950489960 1.932303413727 -6.886125815071
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 71
Coordinates:
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1 H -0.487117416564 0.905464550554 0.518976776625
2 N -0.486638224520 4.556018292695 -2.287465655024
3 C -1.852296509988 0.738853929654 -1.135077346857
4 C -1.884608960878 2.633906719506 -2.633089954265
5 H -2.287315023674 3.132003042323 -3.508579403949
6 H -3.110052104348 0.892280940791 -2.877026015259
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10 C -0.883956835482 1.386432042750 -0.368135611201
11 H 0.349780433287 3.134360468197 -0.120123288644
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14 C 0.619543371396 6.700457767897 -2.447558300085
15 H 0.220699595896 6.692634699490 -3.463457916589
16 H 0.067567215598 7.440105380625 -1.859962318423
17 C 0.506102807853 5.353081321511 -1.754056095161
18 H 1.667283718938 7.000033011152 -2.467466608635
19 O 1.202972784628 5.054027034943 -0.802709669360
20 O -0.243066745802 4.023045286049 -5.217533428318
21 C 1.526908226754 3.024204224888 -6.505876228759
22 C 0.516248744946 3.094669977623 -5.394112009523
23 O 0.563104949357 2.014605405524 -4.592853814812
24 H 1.210126255911 3.671999949642 -7.322288104083
25 H 2.491604415247 3.381795106494 -6.134749533051
26 H 1.652540939066 1.999871254600 -6.856994691558
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 72
Coordinates:
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1 H -0.431962058981 0.870726846966 0.488966478108
2 N -0.475353073792 4.519230529929 -2.319356137881
3 C -1.867242562259 0.732663557550 -1.107216063643
4 C -1.929809958957 2.633064086057 -2.597032504729
5 H -2.366894172932 3.145152467499 -3.447762579455
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7 C -0.906925745476 3.261834292801 -1.865514524869
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11 H 0.418239063123 3.086178979077 -0.179379290762
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14 C 0.627076423013 6.662660820255 -2.512274102762
15 H 0.290429207874 6.609039715117 -3.549148265896
16 H 0.031855956937 7.414193121512 -1.985499470953
17 C 0.493367752606 5.337774698467 -1.778629191692
18 H 1.670540721378 6.976754288909 -2.485627816687
19 O 1.157055642994 5.066236067448 -0.795493473940
20 O -0.227027238450 4.086704337340 -5.207239920652
21 C 1.565787167644 3.081494888648 -6.453408686821
22 C 0.516348170920 3.143185399795 -5.376928061346
23 O 0.512611063477 2.045340661891 -4.604438939313
24 H 1.267700954241 3.729286137329 -7.276826484399
25 H 2.513130629841 3.450973466765 -6.050425507194
26 H 1.714474991063 2.060387335716 -6.804542078697
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 73
Coordinates:
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1 H -0.414867234166 0.858225105457 0.479458283352
2 N -0.461789785941 4.513982313230 -2.319548080465
3 C -1.861821923025 0.732051136744 -1.106369860651
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7 C -0.899198055375 3.262126375218 -1.860538526644
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11 H 0.436760534070 3.076378524016 -0.185085315816
12 H -0.795208074177 4.765225570030 -3.240614813759
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14 C 0.645689016102 6.652469715651 -2.527597646148
15 H 0.376195963228 6.564965853279 -3.582181535562
16 H 0.006248030300 7.407915263980 -2.061893219685
17 C 0.485663595013 5.345841718411 -1.767116595780
18 H 1.680120294369 6.985852089346 -2.443132385756
19 O 1.115288720274 5.102435209403 -0.753529510318
20 O -0.260004425306 4.083316455701 -5.214060567373
21 C 1.565206801035 3.100040557042 -6.431312770587
22 C 0.484504957083 3.140003567236 -5.385131954029
23 O 0.453558241123 2.025308857064 -4.641095149403
24 H 1.263697284627 3.716617291155 -7.277112382346
25 H 2.479207065606 3.526039558843 -6.006714278497
26 H 1.777004549904 2.080305491998 -6.751438325157
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 74
Coordinates:
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1 H -0.391756384381 0.844354706926 0.460212371564
2 N -0.492431559432 4.530992246221 -2.299575973008
3 C -1.841363149725 0.720611064189 -1.121459900282
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5 H -2.388352967102 3.161929488027 -3.420673467832
6 H -3.187453341742 0.914755378766 -2.793501931385
7 C -0.915900932840 3.271874210128 -1.847047982617
8 C -0.357893896502 2.609294294444 -0.744288807585
9 H -2.194578696195 -0.263261396289 -0.836529973463
10 C -0.829173120523 1.345769125076 -0.396016131915
11 H 0.426581751865 3.088139712133 -0.179853148821
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14 C 0.658450001014 6.653319087833 -2.538746897707
15 H 0.409064277468 6.561109767935 -3.598553317856
16 H 0.018963369051 7.422736163958 -2.096172287577
17 C 0.465096839602 5.359842119161 -1.766367185330
18 H 1.694214608403 6.975501425160 -2.432615286842
19 O 1.083677408402 5.112438026071 -0.745085010579
20 O -0.231838183076 4.110939573294 -5.187490469986
21 C 1.559014867328 3.086444224956 -6.429078666537
22 C 0.484965719381 3.149739205288 -5.377994869105
23 O 0.422649981499 2.025460269566 -4.651181817758
24 H 1.280064471672 3.716612963528 -7.272161708681
25 H 2.482621283917 3.480441060245 -5.993612009466
26 H 1.747199100430 2.061996137634 -6.748566270091
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 75
Coordinates:
0 C -2.395077932554 1.380896456142 -2.213287338094
1 H -0.407668682155 0.853113210724 0.477149821638
2 N -0.479623571438 4.526017212656 -2.301361660169
3 C -1.847284336942 0.724859277935 -1.112955800471
4 C -1.934477840310 2.642664407182 -2.579126691312
5 H -2.378444086257 3.159228061586 -3.423657461095
6 H -3.187168042762 0.916601410745 -2.789990453947
7 C -0.910061177754 3.269500759567 -1.846554504364
8 C -0.362519925143 2.612283424392 -0.735667884134
9 H -2.204764610985 -0.256663005489 -0.825223701139
10 C -0.838468745173 1.351642720070 -0.384120683545
11 H 0.417908890549 3.093158433456 -0.167193783653
12 H -0.793621439734 4.763089248308 -3.234053066683
13 H -0.251239816877 2.068041788129 -3.981971825355
14 C 0.671987863358 6.646264362818 -2.538357262977
15 H 0.456176498296 6.539033750112 -3.603843964477
16 H 0.008470929286 7.412837296887 -2.126260413957
17 C 0.469254498358 5.360617653819 -1.757407960014
18 H 1.698757540913 6.983701931687 -2.400834266836
19 O 1.073061028622 5.128933762895 -0.723510065078
20 O -0.256394825682 4.083135682040 -5.182847068335
21 C 1.552210933018 3.106777491934 -6.437256573617
22 C 0.473960071348 3.135299680698 -5.388966827945
23 O 0.425962642833 1.997283031812 -4.681203219461
24 H 1.253406257635 3.720659652411 -7.285545729264
25 H 2.456921834604 3.541753139999 -6.000364501750
26 H 1.784196044946 2.088689157486 -6.747097113965
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 76
Coordinates:
0 C -2.376426399213 1.372618821443 -2.214657407525
1 H -0.423833585431 0.867566222475 0.505192975621
2 N -0.465034600184 4.521071856200 -2.298807985849
3 C -1.840889873311 0.724498446182 -1.103821395962
4 C -1.913400774862 2.632967435120 -2.583412221589
5 H -2.351279833660 3.145796904756 -3.433338642169
6 H -3.162205946405 0.903724185483 -2.796324421609
7 C -0.899291592053 3.265916034436 -1.842223625550
8 C -0.366937158311 2.618668734781 -0.718474471957
9 H -2.199702618633 -0.256125825466 -0.814657356238
10 C -0.844296443108 1.359503577434 -0.364968359525
11 H 0.404497672633 3.105428952979 -0.142590932193
12 H -0.778501716694 4.757651212043 -3.231544988473
13 H -0.295454516143 2.079251647109 -4.022113755940
14 C 0.671015174341 6.647601416221 -2.528416372772
15 H 0.476261042761 6.531446150579 -3.596737205087
16 H -0.011723411890 7.407484021776 -2.134849844529
17 C 0.470062809454 5.365225093740 -1.743324473930
18 H 1.689498348128 7.000050299815 -2.371015669516
19 O 1.062971115338 5.143170832109 -0.701005758257
20 O -0.251715678084 4.097008129674 -5.204066663315
21 C 1.551364427269 3.102231684070 -6.451559909244
22 C 0.463464864590 3.138962683768 -5.413701591786
23 O 0.387964900802 1.994274691148 -4.716424919619
24 H 1.283131320568 3.746889183951 -7.287069939105
25 H 2.467215333813 3.492186362533 -5.995963048557
26 H 1.748707138284 2.084351245641 -6.785632015325
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 77
Coordinates:
0 C -2.374627281032 1.369327003038 -2.215482266289
1 H -0.429384307609 0.870130085786 0.510779783653
2 N -0.466675251798 4.520007954355 -2.298418562112
3 C -1.841399179913 0.723460266246 -1.102368531760
4 C -1.912433744469 2.630082899204 -2.584095610808
5 H -2.350239715704 3.142530123107 -3.434444455896
6 H -3.158256591220 0.898356259159 -2.798353433443
7 C -0.901275854477 3.264990384103 -1.840902187509
8 C -0.371088085329 2.619991737080 -0.714871811209
9 H -2.199590968994 -0.257451729882 -0.813444428996
10 C -0.847606210038 1.360602507464 -0.361255788013
11 H 0.397825591799 3.108434307327 -0.137051483724
12 H -0.780242156013 4.756045294248 -3.231458386093
13 H -0.281416287614 2.078745884267 -4.015717209258
14 C 0.672229568773 6.645423970730 -2.532987636860
15 H 0.486690002926 6.524380490459 -3.602400001458
16 H -0.015429856609 7.406044343591 -2.149038349456
17 C 0.466669086822 5.366387862195 -1.743373104768
18 H 1.688381100401 7.001144918056 -2.367851020142
19 O 1.057170932370 5.146101516770 -0.699629511314
20 O -0.235322059053 4.104415213292 -5.183520515285
21 C 1.546776609930 3.105409527212 -6.457472023302
22 C 0.470891173190 3.143330742665 -5.407181888520
23 O 0.395189265174 1.993793039954 -4.716782569352
24 H 1.282396045136 3.770302340080 -7.278054283993
25 H 2.475381903625 3.467516572250 -6.004608281643
26 H 1.720846269728 2.089916487243 -6.811526442447
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 78
Coordinates:
0 C -2.371644772676 1.365798383687 -2.213705996203
1 H -0.439225589254 0.875715136109 0.523443346182
2 N -0.468647858972 4.519074221817 -2.293672173494
3 C -1.842895014630 0.723311499063 -1.096643000356
4 C -1.910009362498 2.626780351692 -2.582334709512
5 H -2.345904535761 3.138001014788 -3.434508951910
6 H -3.151259915259 0.891800475405 -2.799509814951
7 C -0.903401211640 3.264725514426 -1.835638938261
8 C -0.377043528972 2.622804756841 -0.706106896649
9 H -2.200838774996 -0.257667908844 -0.807722113542
10 C -0.853474685158 1.363496110996 -0.351985829749
11 H 0.388326032429 3.113560738267 -0.125503121478
12 H -0.775946055213 4.750898085492 -3.229934837138
13 H -0.267168162309 2.076159630705 -4.020027675634
14 C 0.675987969812 6.641428610822 -2.533982751283
15 H 0.517022261894 6.506558382246 -3.606032816096
16 H -0.025685947420 7.402062790023 -2.176265106311
17 C 0.460237768074 5.368451794448 -1.736435291072
18 H 1.685742885603 7.005051748230 -2.347817985200
19 O 1.042848410143 5.151967961015 -0.687762784593
20 O -0.218303047195 4.110743631634 -5.169631302299
21 C 1.541935464366 3.109880079635 -6.472324460359
22 C 0.477455462802 3.146473989927 -5.410598317875
23 O 0.400543607328 1.991215393286 -4.729140625737
24 H 1.277337347097 3.789931444864 -7.280244912215
25 H 2.479942785426 3.453633741794 -6.024489765980
26 H 1.699528466980 2.097562421634 -6.842933168286
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 79
Coordinates:
0 C -2.357496220662 1.360168123746 -2.218931346943
1 H -0.459504517854 0.887291845479 0.545327360201
2 N -0.466905576712 4.520687480810 -2.284334440205
3 C -1.840824154813 0.723668687187 -1.093040591093
4 C -1.896717412628 2.622274623300 -2.585110656687
5 H -2.324457318647 3.130019946606 -3.443481875945
6 H -3.126566291622 0.880373012399 -2.813892810607
7 C -0.902689330123 3.266878095916 -1.827338143038
8 C -0.387953087658 2.630501230683 -0.689219169019
9 H -2.198329455566 -0.258012016006 -0.805979672755
10 C -0.863879003041 1.370378720765 -0.337287134893
11 H 0.368259905094 3.125632017211 -0.100352636674
12 H -0.761128532787 4.746015756567 -3.226387339770
13 H -0.255296188534 2.068727845398 -4.028965511216
14 C 0.680000014276 6.641693312503 -2.526720327230
15 H 0.563052847600 6.487393957758 -3.601683409319
16 H -0.044589033159 7.398182034199 -2.208357690890
17 C 0.452754524733 5.375120303155 -1.720479529389
18 H 1.677635902895 7.020614149813 -2.308576197305
19 O 1.022047725806 5.167037488422 -0.663144899909
20 O -0.198212904968 4.115574867216 -5.155048160172
21 C 1.528409537224 3.107705858907 -6.497067264195
22 C 0.481986958643 3.146064480323 -5.417929922253
23 O 0.402230780391 1.984651635826 -4.746864931678
24 H 1.267690709439 3.813318475972 -7.284080573814
25 H 2.482390767716 3.416376061068 -6.057738028503
26 H 1.653549354958 2.101082004778 -6.894825096698
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 80
Coordinates:
0 C -2.342250411702 1.356528415795 -2.224814377002
1 H -0.477135276340 0.897978265169 0.564181739622
2 N -0.464269899839 4.524536307159 -2.273736514035
3 C -1.836694513896 0.724546291373 -1.091439175846
4 C -1.882388925743 2.619956758993 -2.587834837457
5 H -2.302362168321 3.124989621710 -3.451565806815
6 H -3.101758607272 0.872304370454 -2.828424404097
7 C -0.900288360523 3.270409953115 -1.819433885061
8 C -0.397461603956 2.638704018278 -0.673249511338
9 H -2.193644762692 -0.258003159015 -0.806632532722
10 C -0.872321199965 1.377224240593 -0.324678206304
11 H 0.349310384390 3.137893644999 -0.075747404319
12 H -0.742604538708 4.743646900709 -3.222057468722
13 H -0.244824715925 2.061920677989 -4.039123410411
14 C 0.680878810846 6.646200082957 -2.512302722985
15 H 0.609569866716 6.473629010806 -3.588624683036
16 H -0.068240399613 7.394574589874 -2.234779183920
17 C 0.444304390919 5.384229556085 -1.700303626656
18 H 1.663394655618 7.043224341789 -2.260839068199
19 O 0.998656366676 5.184393283228 -0.633619272479
20 O -0.179697312505 4.117230347686 -5.150999374539
21 C 1.515039176790 3.098251924958 -6.525246721814
22 C 0.485729020047 3.141840746917 -5.430274344546
23 O 0.403748718765 1.977800556652 -4.764560116560
24 H 1.262684861405 3.829265187379 -7.291501041568
25 H 2.484679190471 3.367824700057 -6.094761662339
26 H 1.603407254356 2.098319364292 -6.949142386853
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 81
Coordinates:
0 C -2.318768953146 1.352227709800 -2.235710241771
1 H -0.498393381302 0.911478535856 0.585489232126
2 N -0.457120297231 4.530112243564 -2.261977224115
3 C -1.828236275626 0.725696331058 -1.092711980931
4 C -1.860240457166 2.617565569746 -2.593987483437
5 H -2.269476326007 3.118994089833 -3.464840099243
6 H -3.065775377110 0.862773930618 -2.850613001292
7 C -0.894387085388 3.275483509873 -1.811262393968
8 C -0.408242323762 2.649746727279 -0.654549502663
9 H -2.184107922828 -0.258246179094 -0.811324281347
10 C -0.881398668282 1.386213395989 -0.311099380074
11 H 0.325089273503 3.154641062753 -0.045221248626
12 H -0.712174481021 4.741182146892 -3.218772783753
13 H -0.235637962869 2.054192739081 -4.049115609793
14 C 0.679405073697 6.655846435957 -2.490024861832
15 H 0.670171640251 6.463010880882 -3.565425966208
16 H -0.102576651198 7.388279637592 -2.266513189556
17 C 0.433529158711 5.398389456474 -1.673149735247
18 H 1.637615840113 7.080659757145 -2.194874795077
19 O 0.965356370124 5.211068085368 -0.592807451124
20 O -0.155885741939 4.119692982340 -5.146936348542
21 C 1.494529266667 3.080556397438 -6.560131179052
22 C 0.488427553447 3.135145317753 -5.444527822219
23 O 0.401326584436 1.969042448786 -4.784414990372
24 H 1.266528827344 3.851830348079 -7.293646821096
25 H 2.485530154676 3.279605368607 -6.140278413595
26 H 1.520372161905 2.094231070329 -7.023082427192

P1-Opt Property

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

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