R1-Opt Property

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

-------------------------------------------------------------
# -----------------------------------------------------------
$ SCF_Energy
description: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -669.0752790921
# -----------------------------------------------------------
$ DFT_Energy
description: The DFT energy
geom. index: 1
prop. index: 1
Number of Alpha Electrons 52.0000208591
Number of Beta Electrons 52.0000208591
Total number of Electrons 104.0000417181
Exchange energy -69.7374923463
Correlation energy -4.1625515352
Correlation energy NL 0.0000000000
Exchange-Correlation energy -73.9000438815
Embedding correction 0.0000000000
Total DFT Energy (No VdW correction) -669.0752790921
# -----------------------------------------------------------
$ 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 : 38
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 6.3098 6.0000 -0.3098 4.4555 4.4555 -0.0000
1 0 0.8325 1.0000 0.1675 0.9292 0.9292 -0.0000
2 0 7.0568 7.0000 -0.0568 2.3691 2.3691 0.0000
3 0 6.1914 6.0000 -0.1914 4.2026 4.2026 -0.0000
4 0 5.8163 6.0000 0.1837 4.0805 4.0805 0.0000
5 0 0.8577 1.0000 0.1423 0.9570 0.9570 -0.0000
6 0 0.8360 1.0000 0.1640 0.9275 0.9275 0.0000
7 0 6.4543 6.0000 -0.4543 4.9862 4.9862 -0.0000
8 0 5.8805 6.0000 0.1195 3.8901 3.8901 -0.0000
9 0 0.8473 1.0000 0.1527 0.9451 0.9451 -0.0000
10 0 6.3752 6.0000 -0.3752 4.4417 4.4417 -0.0000
11 0 0.8107 1.0000 0.1893 0.9360 0.9360 0.0000
12 0 0.7453 1.0000 0.2547 0.9149 0.9149 0.0000
13 0 0.7291 1.0000 0.2709 0.9391 0.9391 0.0000
14 0 6.4907 6.0000 -0.4907 3.6697 3.6697 0.0000
15 0 0.8457 1.0000 0.1543 0.8978 0.8978 0.0000
16 0 0.8166 1.0000 0.1834 0.9342 0.9342 -0.0000
17 0 6.2938 6.0000 -0.2938 4.3024 4.3024 0.0000
18 0 0.8033 1.0000 0.1967 0.9003 0.9003 -0.0000
19 0 8.1372 8.0000 -0.1372 2.0091 2.0091 0.0000
20 0 7.9297 8.0000 0.0703 1.3764 1.3764 0.0000
21 0 6.5587 6.0000 -0.5587 3.6774 3.6774 0.0000
22 0 5.6660 6.0000 0.3340 3.6131 3.6131 0.0000
23 0 8.2331 8.0000 -0.2331 1.9994 1.9994 0.0000
24 0 0.8372 1.0000 0.1628 0.9148 0.9148 0.0000
25 0 0.8316 1.0000 0.1684 0.9162 0.9162 0.0000
26 0 0.8137 1.0000 0.1863 0.9468 0.9468 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
1.647097
0 6 4 6
1.616269
0 6 5 1
0.148470
0 6 6 1
0.904955
0 6 7 6
0.111867
1 1 10 6
0.899512
2 7 7 6
1.152802
2 7 8 6 -
0.400219
2 7 12 1
0.897333
2 7 13 1
0.877590
3 6 9 1
0.863487
3 6 10 6
1.656757
4 6 5 1
0.667177
4 6 7 6
1.663667
4 6 8 6
0.281133
4 6 13 1
0.100008
5 1 7 6
0.193304
7 6 8 6
1.676083
7 6 17 6
0.178861
8 6 10 6
1.764994
8 6 11 1
0.783151
8 6 13 1 -
0.108446
10 6 11 1
0.181260
14 6 15 1
0.975138
14 6 16 1
1.022681
14 6 17 6
1.097538
14 6 18 1
0.933368
14 6 20 8 -
0.240852
17 6 19 8
2.311011
17 6 20 8
1.005674
19 8 22 6 -
0.100058
20 8 21 6 -
0.100845
20 8 22 6
0.903841
21 6 22 6
0.881386
21 6 24 1
0.925747
21 6 25 1
0.967535
21 6 26 1
1.016812
22 6 23 8
2.107066
# -----------------------------------------------------------
$ VdW_Correction
description: The Van der Waals Correction
geom. index: 1
prop. index: 1
Van der Waals Correction: -0.0417445716
# -----------------------------------------------------------
$ SCF_Energy
geom. index: 2
prop. index: 1
SCF Energy: -669.1034933221
# -----------------------------------------------------------
$ 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: -669.1223395204
# -----------------------------------------------------------
$ 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: -669.1348060668
# -----------------------------------------------------------
$ 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: -669.1427871449
# -----------------------------------------------------------
$ 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: -669.1474045131
# -----------------------------------------------------------
$ 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: -669.1496392250
# -----------------------------------------------------------
$ 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: -669.1513598394
# -----------------------------------------------------------
$ 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: -669.1525482107
# -----------------------------------------------------------
$ 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: -669.1535064895
# -----------------------------------------------------------
$ 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: -669.1544733195
# -----------------------------------------------------------
$ 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: -669.1552156177
# -----------------------------------------------------------
$ 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: -669.1557109972
# -----------------------------------------------------------
$ 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: -669.1559435383
# -----------------------------------------------------------
$ 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: -669.1560106781
# -----------------------------------------------------------
$ 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: -669.1560391940
# -----------------------------------------------------------
$ 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: -669.1560422618
# -----------------------------------------------------------
$ 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: -669.1561412277
# -----------------------------------------------------------
$ 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: -669.1562736134
# -----------------------------------------------------------
$ 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: -669.1564656297
# -----------------------------------------------------------
$ 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: -669.1566286668
# -----------------------------------------------------------
$ 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: -669.1568399754
# -----------------------------------------------------------
$ 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: -669.1569373017
# -----------------------------------------------------------
$ 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: -669.1569772212
# -----------------------------------------------------------
$ 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: -669.1569902044
# -----------------------------------------------------------
$ 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: -669.1570571468
# -----------------------------------------------------------
$ 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: -669.1571797365
# -----------------------------------------------------------
$ 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: -669.1572342157
# -----------------------------------------------------------
$ 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: -669.1573938247
# -----------------------------------------------------------
$ 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: -669.1574635510
# -----------------------------------------------------------
$ 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: -669.1575497392
# -----------------------------------------------------------
$ 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: -669.1576193231
# -----------------------------------------------------------
$ 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: -669.1575790048
# -----------------------------------------------------------
$ 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: -669.1575718167
# -----------------------------------------------------------
$ 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: -669.1575709125
# -----------------------------------------------------------
$ 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: -669.1575680040
# -----------------------------------------------------------
$ 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: -669.1575633686
# -----------------------------------------------------------
$ 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: -669.1575591154
# -----------------------------------------------------------
$ 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: -669.1575563838
# -----------------------------------------------------------
$ DFT_Energy
geom. index: 39
prop. index: 1
# -----------------------------------------------------------
$ Mayer_Pop
description: The Mayer population analysis
geom. index: 39
prop. index: 1
Number of atoms : 27
Threshold for printing : 0.1000000
Number of bond orders printed : 38
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 6.3884 6.0000 -0.3884 4.4872 4.4872 -0.0000
1 0 0.8441 1.0000 0.1559 0.9390 0.9390 -0.0000
2 0 7.3366 7.0000 -0.3366 2.6896 2.6896 -0.0000
3 0 6.2116 6.0000 -0.2116 4.0945 4.0945 -0.0000
4 0 6.1099 6.0000 -0.1099 4.3853 4.3853 0.0000
5 0 0.8564 1.0000 0.1436 0.9358 0.9358 0.0000
6 0 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
7 0 6.2679 6.0000 -0.2679 4.9362 4.9362 -0.0000
8 0 5.5191 6.0000 0.4809 3.3037 3.3037 -0.0000
9 0 0.8547 1.0000 0.1453 0.9421 0.9421 0.0000
10 0 6.5000 6.0000 -0.5000 4.4344 4.4344 -0.0000
11 0 0.7761 1.0000 0.2239 0.8872 0.8872 -0.0000
12 0 0.7464 1.0000 0.2536 0.9266 0.9266 0.0000
13 0 0.7184 1.0000 0.2816 0.9549 0.9549 0.0000
14 0 6.4017 6.0000 -0.4017 3.4404 3.4404 0.0000
15 0 0.7883 1.0000 0.2117 0.9028 0.9028 0.0000
16 0 0.8219 1.0000 0.1781 0.9466 0.9466 0.0000
17 0 6.0512 6.0000 -0.0512 4.3255 4.3255 0.0000
18 0 0.8266 1.0000 0.1734 0.9110 0.9110 0.0000
19 0 8.1789 8.0000 -0.1789 2.1899 2.1899 0.0000
20 0 7.9528 8.0000 0.0472 1.5133 1.5133 0.0000
21 0 6.5644 6.0000 -0.5644 3.7447 3.7447 -0.0000
22 0 5.7632 6.0000 0.2368 3.8138 3.8138 -0.0000
23 0 8.2165 8.0000 -0.2165 2.0481 2.0481 -0.0000
24 0 0.8229 1.0000 0.1771 0.9190 0.9190 -0.0000
25 0 0.8131 1.0000 0.1869 0.9056 0.9056 0.0000
26 0 0.8224 1.0000 0.1776 0.9458 0.9458 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
1.648743
0 6 4 6
1.750803
0 6 5 1
0.123246
0 6 6 1
0.909925
0 6 8 6 -
0.185322
0 6 10 6
0.105744
1 1 10 6
0.895953
2 7 4 6 -
0.107838
2 7 7 6
1.147985
2 7 8 6 -
0.183020
2 7 12 1
0.909544
2 7 13 1
0.907512
3 6 9 1
0.879980
3 6 10 6
1.600424
4 6 5 1
0.778344
4 6 7 6
1.826951
4 6 8 6
0.231351
5 1 7 6
0.105405
7 6 8 6
1.487905
7 6 10 6
0.242610
7 6 11 1
0.142638
8 6 10 6
1.385258
8 6 11 1
0.764535
14 6 15 1
0.920251
14 6 16 1
1.014891
14 6 17 6
0.894789
14 6 18 1
0.950634
14 6 20 8 -
0.244484
17 6 19 8
2.384918
17 6 20 8
1.140689
19 8 20 8 -
0.104857
20 8 21 6 -
0.185410
20 8 22 6
1.009225
21 6 22 6
0.885660
21 6 24 1
0.928029
21 6 25 1
0.946406
21 6 26 1
1.029183
22 6 23 8
2.067376
# -----------------------------------------------------------
$ VdW_Correction
geom. index: 39
prop. index: 1
# -----------------------------------------------------------
$ SCF_Electric_Properties
description: The SCF Calculated Electric Properties
geom. index: 39
prop. index: 1
Filename : r1-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) : 3.9187913194
Electronic Contribution:
0
0 3.195174
1 -2.304128
2 -0.854558
Nuclear Contribution:
0
0 -3.181149
1 3.631592
2 0.070592
Total Dipole moment:
0
0 0.014026
1 1.327464
2 -0.783966
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 1
Coordinates:
0 C -3.757780000000 1.745150000000 -0.867230000000
1 H -1.300800000000 -0.353620000000 0.190570000000
2 N -1.187620000000 2.412080000000 -3.510180000000
3 C -3.098450000000 0.798700000000 -0.079160000000
4 C -3.129740000000 2.277140000000 -1.997410000000
5 H -3.653860000000 3.010360000000 -2.597500000000
6 H -4.756660000000 2.066960000000 -0.602390000000
7 C -1.829560000000 1.867630000000 -2.349340000000
8 C -1.176440000000 0.910210000000 -1.548450000000
9 H -3.586750000000 0.387910000000 0.795070000000
10 C -1.809650000000 0.381190000000 -0.419870000000
11 H -0.178570000000 0.574330000000 -1.800670000000
12 H -1.881260000000 2.812320000000 -4.163530000000
13 H -0.710020000000 1.631520000000 -3.989210000000
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 2.386470000000 4.550580000000 -6.492820000000
22 C 1.917900000000 3.943400000000 -5.209880000000
23 O 2.346670000000 2.851430000000 -4.863220000000
24 H 1.517710000000 4.712700000000 -7.164200000000
25 H 2.874160000000 5.525500000000 -6.284280000000
26 H 3.115720000000 3.884270000000 -7.001470000000
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 2
Coordinates:
0 C -3.731337670691 1.780557264806 -0.901185849414
1 H -1.294415909095 -0.323507871795 0.176342343595
2 N -1.137862011992 2.421011129763 -3.508649607889
3 C -3.086029973588 0.833753694256 -0.106075283014
4 C -3.092695297898 2.304481386190 -2.024583214710
5 H -3.605115910781 3.040712500821 -2.634296501531
6 H -4.731480919077 2.110034820969 -0.646890865736
7 C -1.797875688610 1.886508117887 -2.361885792292
8 C -1.155437506691 0.934016079512 -1.559970875684
9 H -3.583233879296 0.426785889294 0.766133190957
10 C -1.798350223246 0.412142826087 -0.438472825278
11 H -0.154980741202 0.598177595342 -1.807328591230
12 H -1.807487146909 2.824504579113 -4.164320660637
13 H -0.653063563789 1.656252801604 -3.983265668202
14 C -0.184991094518 5.422003618226 -2.599151240851
15 H -0.965154214206 5.811081560546 -3.275635168638
16 H -0.656323472090 5.161934704531 -1.642312745455
17 C 0.543537686910 4.214388654797 -3.196529691518
18 H 0.543537679545 6.222393793357 -2.419933248432
19 O 1.379452641902 3.756790159458 -2.418528453451
20 O 1.050002592426 4.602550568281 -4.442012646969
21 C 2.339080379646 4.535302110602 -6.489473575897
22 C 1.914037628274 3.883276862948 -5.210156970771
23 O 2.314591692393 2.781779576323 -4.896580085105
24 H 1.458564425601 4.736773167846 -7.118025750270
25 H 2.844422655830 5.489453018004 -6.275626208357
26 H 3.026877841152 3.877421391232 -7.031964013219
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 3
Coordinates:
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3 C -3.058271142363 0.873250358363 -0.130239681920
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22 C 1.892998559609 3.823186493502 -5.185417527613
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26 H 2.946183036939 3.857361035468 -7.029105269452
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 4
Coordinates:
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3 C -3.025980648271 0.910575754885 -0.153198767209
4 C -3.017469523221 2.375539340344 -2.075042636119
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22 C 1.852959247512 3.773378957730 -5.157620967983
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26 H 2.871372437279 3.818977230859 -7.022390070543
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 5
Coordinates:
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3 C -2.984416466339 0.944455135337 -0.177957514777
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26 H 2.795112634606 3.752066441636 -7.005258399424
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 6
Coordinates:
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3 C -2.931442779715 0.975851269027 -0.198928687231
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26 H 2.723520503691 3.667805595851 -6.976664779900
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 7
Coordinates:
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3 C -2.878465015120 1.010546485014 -0.196475478633
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26 H 2.700216833761 3.620105545048 -6.948387273255
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 8
Coordinates:
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26 H 2.751655039626 3.672523618204 -6.945459880399
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 9
Coordinates:
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3 C -2.833873227848 1.086641954501 -0.140976368389
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17 C 0.685846841881 4.294802734975 -2.954630470035
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26 H 2.763520784415 3.695713661867 -6.948765408444
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 10
Coordinates:
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3 C -2.811878430745 1.111786775242 -0.113317333393
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25 H 3.119220797524 5.073371590174 -5.793019414012
26 H 2.823619384910 3.720491711526 -6.925771138474
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 11
Coordinates:
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26 H 2.823794032663 3.743806460977 -6.941320099831
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 12
Coordinates:
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18 H 0.023472822852 6.034204811091 -2.037454712822
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25 H 3.229386033078 5.010925347098 -5.735804885763
26 H 2.828973766635 3.759069076319 -6.948389115704
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 13
Coordinates:
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15 H -1.096614673567 5.410085987389 -3.205983921221
16 H -0.873166076486 4.537079182058 -1.663000467634
17 C 0.713246137654 4.259680048399 -3.031256628671
18 H 0.069491006936 6.004277424959 -2.005574781495
19 O 1.364167843824 3.443904221469 -2.451663193059
20 O 0.986212708444 4.627125485810 -4.349216709793
21 C 2.449020023171 4.471380568097 -6.213725303598
22 C 1.582552462392 3.739942554347 -5.230483900703
23 O 1.364320113535 2.562339745538 -5.219358941063
24 H 1.877361676256 5.265617620842 -6.699825655493
25 H 3.281448445556 4.944587612232 -5.686302476447
26 H 2.827095105759 3.770539060303 -6.955651214146
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 14
Coordinates:
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1 H -0.811298233548 0.356097269511 0.197719223360
2 N -1.385472589626 2.349481833399 -3.865825339149
3 C -2.772866147823 1.202412917594 -0.065237390081
4 C -3.160890557314 2.252843130212 -2.211221030214
5 H -3.819295004520 2.792140423467 -2.885663055783
6 H -4.619847508008 2.143477482811 -0.646821323382
7 C -1.859987066347 1.929257317752 -2.626661247379
8 C -1.019745088785 1.241203736946 -1.738450672081
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12 H -2.081107798742 2.555774561721 -4.566746428337
13 H -0.556295725944 1.897812545034 -4.224944983368
14 C -0.353766583311 5.078845757457 -2.417738594457
15 H -1.078387331889 5.408190932782 -3.159881211328
16 H -0.847850046423 4.501750053704 -1.637180464523
17 C 0.712833210557 4.225167757985 -3.035762893444
18 H 0.119919897178 5.956823930881 -1.967109591619
19 O 1.352917142222 3.379965686078 -2.486512193218
20 O 0.984991889198 4.628072820438 -4.344908395566
21 C 2.461202920904 4.478149631223 -6.201487152587
22 C 1.565818809773 3.744239720705 -5.249090511660
23 O 1.314365081919 2.574178026052 -5.264573682292
24 H 1.924191746202 5.317616120972 -6.649227568530
25 H 3.312031987364 4.889569510796 -5.651781708276
26 H 2.811517214239 3.796142372137 -6.974018569377
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 15
Coordinates:
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1 H -0.806314144361 0.444543202172 0.234170847187
2 N -1.387506341179 2.333026970783 -3.880076952162
3 C -2.783491549350 1.241436863258 -0.065358810258
4 C -3.175215722036 2.230729360746 -2.239443439242
5 H -3.838436689920 2.739105108747 -2.932926471240
6 H -4.646188284068 2.124764485228 -0.686323799085
7 C -1.863037286516 1.928330840101 -2.635282293748
8 C -1.016502966516 1.278656982610 -1.724042728304
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11 H 0.005592352548 1.059898182355 -2.009206809123
12 H -2.083689898847 2.494475794008 -4.591669748192
13 H -0.538327295409 1.905725653761 -4.222927932247
14 C -0.323262913001 5.034996779408 -2.383315533940
15 H -1.053428664147 5.380689911031 -3.112257664551
16 H -0.810899726711 4.455108935401 -1.600988979501
17 C 0.727028186251 4.182234744343 -3.027418444801
18 H 0.166927118155 5.902595653540 -1.929903607841
19 O 1.365278483022 3.318736645128 -2.505232601090
20 O 0.992268950214 4.617123426011 -4.332973681179
21 C 2.440876027387 4.502952401356 -6.211384019715
22 C 1.559552009250 3.748647419758 -5.262876150403
23 O 1.309656560928 2.578771117818 -5.293315889933
24 H 1.903688162827 5.363342420658 -6.616625188368
25 H 3.307001161096 4.885422389679 -5.664280965087
26 H 2.768918800197 3.845392654795 -7.014168011478
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 16
Coordinates:
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1 H -0.830941237412 0.509745871453 0.278524298348
2 N -1.361000110157 2.312277866820 -3.883538501865
3 C -2.809832563803 1.282288837252 -0.070435156368
4 C -3.174447443708 2.219510263376 -2.271851740843
5 H -3.830730953732 2.704961623810 -2.988042007165
6 H -4.671055637854 2.130671596586 -0.742328849759
7 C -1.852220441184 1.924592830850 -2.638364599073
8 C -1.015643394113 1.301044788436 -1.699850086072
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10 C -1.495247073338 0.988827545339 -0.432632286160
11 H 0.011960585512 1.084217519469 -1.964918513897
12 H -2.049054429149 2.441405124161 -4.608695418629
13 H -0.502442336441 1.890688977630 -4.210796377944
14 C -0.288583674988 4.986199315620 -2.346017203864
15 H -1.027306116303 5.336684654599 -3.063765665287
16 H -0.763566907430 4.404379862358 -1.557663034615
17 C 0.753125294425 4.140760523665 -3.011045306072
18 H 0.207038584983 5.852241542952 -1.895189253533
19 O 1.397222881549 3.267645232719 -2.513264282763
20 O 1.005164755120 4.601065005029 -4.316189158178
21 C 2.396776157933 4.537241456241 -6.234613869924
22 C 1.554967993244 3.754571506037 -5.272454447768
23 O 1.325068491771 2.580365924437 -5.311722456995
24 H 1.840877659309 5.404519455851 -6.597089782789
25 H 3.279361527470 4.911174103624 -5.707920659125
26 H 2.701059212644 3.903443000105 -7.065146983486
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 17
Coordinates:
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1 H -0.859788171404 0.562095262666 0.317562913757
2 N -1.330698049984 2.292682267833 -3.884029382417
3 C -2.836283427262 1.318104697740 -0.078012766464
4 C -3.169028402495 2.212246309984 -2.302072861833
5 H -3.816085326855 2.680215726400 -3.038037975766
6 H -4.690971133780 2.142032436609 -0.796740537381
7 C -1.838911555517 1.920054733211 -2.640767619227
8 C -1.015291603709 1.317401345313 -1.677487468596
9 H -3.219482785963 1.085013145721 0.908299568611
10 C -1.514290799982 1.025435131137 -0.412840502104
11 H 0.017188103342 1.099903142315 -1.922196508811
12 H -2.008553199629 2.394976776474 -4.623194584724
13 H -0.466176439533 1.869658144313 -4.193751033715
14 C -0.256340126553 4.943416317689 -2.311694023100
15 H -1.006893812879 5.290817850313 -3.018548824624
16 H -0.714848665423 4.358284617978 -1.516269278034
17 C 0.780734862769 4.108296694696 -2.995388677365
18 H 0.237578866026 5.813305659721 -1.866203970513
19 O 1.430613206956 3.228199010312 -2.518989800044
20 O 1.018969126449 4.586939223422 -4.299186621702
21 C 2.351063543108 4.567872456428 -6.256030152189
22 C 1.548206844752 3.761984863862 -5.278036917430
23 O 1.336970292039 2.583757190513 -5.326662514834
24 H 1.779647987059 5.439701303851 -6.581147839025
25 H 3.250798882969 4.935842948864 -5.754443578746
26 H 2.628672811429 3.951936510911 -7.108896487329
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 18
Coordinates:
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1 H -0.883272263627 0.579471790653 0.337893507827
2 N -1.311183668736 2.284146219751 -3.879978420754
3 C -2.856559140446 1.328895211482 -0.084525314280
4 C -3.166255209887 2.207694403557 -2.317937357782
5 H -3.806253171661 2.669801352330 -3.063689667032
6 H -4.704876540780 2.144079232649 -0.829344920750
7 C -1.831798163955 1.916501668622 -2.639949100721
8 C -1.017888513187 1.321939745229 -1.663750477273
9 H -3.250124073580 1.101602321199 0.899051697719
10 C -1.530334420826 1.036998126866 -0.402726210153
11 H 0.017699049393 1.104243845828 -1.895246015257
12 H -1.980949328709 2.370772214988 -4.628806798148
13 H -0.445101662958 1.855806688555 -4.178455536759
14 C -0.232443391297 4.930706999381 -2.292742676951
15 H -0.995018706292 5.267841980817 -2.991763184421
16 H -0.675838250694 4.346469008383 -1.488279325183
17 C 0.801923103509 4.100003340217 -2.985690440627
18 H 0.258631489695 5.808050187925 -1.858962879789
19 O 1.455674099959 3.218134770250 -2.518766062963
20 O 1.032154303093 4.584195281225 -4.288889797161
21 C 2.322236982117 4.581791614866 -6.271909857415
22 C 1.545214938945 3.768244252303 -5.277779138702
23 O 1.345302830112 2.587448927287 -5.327485990037
24 H 1.742587062095 5.454334194362 -6.579933360247
25 H 3.234189318545 4.948875549377 -5.792135543582
26 H 2.579879569951 3.969294241513 -7.133455436788
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 19
Coordinates:
0 C -3.681850691487 1.905370717637 -1.069262721916
1 H -0.897685030379 0.597250662037 0.351401672073
2 N -1.303926470535 2.281571741045 -3.877221940062
3 C -2.872802015110 1.330254579792 -0.089835722863
4 C -3.170689288908 2.198707578548 -2.328987317625
5 H -3.808073913377 2.654333075567 -3.080885987787
6 H -4.720746904709 2.129862201406 -0.852613632022
7 C -1.831833981548 1.915034802299 -2.639592623506
8 C -1.021528504559 1.330833912908 -1.654522174818
9 H -3.272550196593 1.103844817144 0.891432397136
10 C -1.541991814890 1.047170142794 -0.396257669934
11 H 0.017706398679 1.119275753481 -1.875931471034
12 H -1.968354296291 2.348040373870 -4.634071903593
13 H -0.433717923621 1.852184068799 -4.162239894478
14 C -0.208450334890 4.928117917945 -2.277557615296
15 H -0.985763054813 5.251234726220 -2.967149592771
16 H -0.634478645376 4.346221342642 -1.462061850804
17 C 0.821093357861 4.099259650996 -2.979858382807
18 H 0.280828652337 5.814448305505 -1.860505721412
19 O 1.473367137204 3.213118777211 -2.519957608461
20 O 1.046948775269 4.587561804492 -4.280517431820
21 C 2.305575886766 4.588651304528 -6.284151023333
22 C 1.543258049408 3.775386758217 -5.277365055387
23 O 1.344431308515 2.594032911234 -5.328606983826
24 H 1.727828386360 5.467000072935 -6.578862065988
25 H 3.231072002094 4.946213712123 -5.823341538004
26 H 2.540603112594 3.975598288626 -7.151856139661
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 20
Coordinates:
0 C -3.694875361321 1.891262838961 -1.076736795122
1 H -0.911099249841 0.598054833902 0.358167374845
2 N -1.301713950584 2.285837385552 -3.870859557021
3 C -2.888176594092 1.318836941966 -0.093629606825
4 C -3.178007651047 2.190604838866 -2.332666150850
5 H -3.813736601314 2.644510643083 -3.086970534684
6 H -4.736374401623 2.109055556149 -0.865760149434
7 C -1.835850635489 1.914980097305 -2.636111305830
8 C -1.027615010028 1.334678134301 -1.647309614498
9 H -3.292430622760 1.087510455566 0.884628651940
10 C -1.553788920332 1.045208112973 -0.392558246229
11 H 0.014452791507 1.129979239656 -1.862102962503
12 H -1.961650454269 2.338290183499 -4.632704117319
13 H -0.430133664247 1.853710227197 -4.148242346728
14 C -0.186675059223 4.938888569897 -2.269992345688
15 H -0.979325490223 5.243229786954 -2.950877463633
16 H -0.594239082034 4.364122621965 -1.440162834936
17 C 0.838145741799 4.108032105020 -2.977150713921
18 H 0.301370876012 5.836402198045 -1.876311970837
19 O 1.488795893173 3.219647552476 -2.518884360013
20 O 1.061782350933 4.596209942445 -4.276882666839
21 C 2.297562637670 4.588977656371 -6.295938499439
22 C 1.545528040965 3.780817758318 -5.277068898906
23 O 1.345918473621 2.599388025267 -5.323733598115
24 H 1.721747343370 5.470174469302 -6.585675240020
25 H 3.232517767619 4.941133752872 -5.850282190658
26 H 2.516140831760 3.971036072095 -7.164563856731
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 21
Coordinates:
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1 H -0.917835899373 0.616005158258 0.366837553387
2 N -1.307606892087 2.292732617437 -3.866929444594
3 C -2.902108563145 1.309275387804 -0.096227421676
4 C -3.191557043771 2.176103828662 -2.337383150764
5 H -3.829151703848 2.621530366336 -3.095140638912
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7 C -1.844592650764 1.917281214991 -2.633730032552
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10 C -1.562564413767 1.053775467072 -0.387687329610
11 H 0.012267133955 1.158250315439 -1.848569972298
12 H -1.965347968670 2.323138573837 -4.632587058338
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15 H -0.973670034788 5.225022944521 -2.928497987633
16 H -0.542970072731 4.379056138412 -1.412486362326
17 C 0.856242581950 4.112456674127 -2.977125625131
18 H 0.324604036102 5.855889311391 -1.897051974254
19 O 1.500839971804 3.216389220869 -2.524853207287
20 O 1.077264049169 4.604836180088 -4.274091628063
21 C 2.295863056720 4.590249556462 -6.305267352418
22 C 1.546611199984 3.786681562785 -5.281339811849
23 O 1.337989766772 2.607114048214 -5.327892499893
24 H 1.729556935967 5.480970918764 -6.584064131080
25 H 3.241876366152 4.925867624662 -5.870153860178
26 H 2.494574094706 3.972456332903 -7.178823513081
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 22
Coordinates:
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1 H -0.931096751298 0.628524469743 0.378202779482
2 N -1.312618008208 2.305100750858 -3.857138048778
3 C -2.921979628671 1.293180570298 -0.098776060889
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5 H -3.845610608071 2.597097972534 -3.102520145531
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12 H -1.966674108635 2.315733326307 -4.626033865185
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14 C -0.129076506274 4.953698869936 -2.252820734134
15 H -0.968602450005 5.195485817142 -2.902654335671
16 H -0.472425951252 4.406325844280 -1.377010640679
17 C 0.879891070358 4.119165567495 -2.978756942753
18 H 0.348700137422 5.886260584514 -1.936182134920
19 O 1.519552706178 3.214935534654 -2.533847102528
20 O 1.095240723129 4.614833159142 -4.274445444889
21 C 2.294802241275 4.591820751413 -6.317715778725
22 C 1.549348346069 3.791989784881 -5.289190023107
23 O 1.330913611621 2.614778831075 -5.333280755377
24 H 1.736274205619 5.490735233974 -6.585140001239
25 H 3.250155677812 4.912739217744 -5.891974081930
26 H 2.475551801305 3.975650990941 -7.196315278272
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 23
Coordinates:
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1 H -0.935565465898 0.646273284338 0.387562647362
2 N -1.321280224829 2.316765926699 -3.850580148583
3 C -2.933224905860 1.284249148102 -0.098293242067
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5 H -3.861403394139 2.573461623166 -3.107037915177
6 H -4.799054510200 1.997880264970 -0.901424159958
7 C -1.864059508548 1.925580300379 -2.622049682173
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12 H -1.974766178448 2.315339625715 -4.620253607526
13 H -0.441015437590 1.889770554753 -4.109074086154
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15 H -0.968217615967 5.161057605011 -2.883845585548
16 H -0.417799434807 4.423304642059 -1.351153051933
17 C 0.894806990667 4.118302118614 -2.983475376246
18 H 0.358706531006 5.903952510826 -1.971931979101
19 O 1.529227001038 3.205229684893 -2.548191852151
20 O 1.104247443728 4.618467424407 -4.277696646281
21 C 2.301218966210 4.594413226940 -6.322241940200
22 C 1.549295012366 3.794679597724 -5.299454419944
23 O 1.317499685910 2.620815058148 -5.347418205657
24 H 1.752171298035 5.502169562165 -6.578884707741
25 H 3.260622014543 4.900076331938 -5.894335936716
26 H 2.473605459271 3.985408644573 -7.207450908947
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 24
Coordinates:
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1 H -0.937793737435 0.655025791317 0.394344342806
2 N -1.328440789705 2.326951300818 -3.843480930212
3 C -2.939430631042 1.277847853474 -0.095400229193
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5 H -3.871787678670 2.559450004476 -3.106019666158
6 H -4.809430787083 1.976104656758 -0.901928347269
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8 C -1.052334583253 1.389996480529 -1.611993174889
9 H -3.351111200645 1.023995467485 0.874208257275
10 C -1.587293668461 1.071514409460 -0.368105530741
11 H 0.002361461354 1.237698050455 -1.808032781484
12 H -1.982000172339 2.326957955101 -4.612856180080
13 H -0.449766257332 1.899751645230 -4.107444772283
14 C -0.096819650112 4.949995496011 -2.252170784651
15 H -0.972226340404 5.126929482621 -2.875617755533
16 H -0.380613668647 4.436810635468 -1.335701515720
17 C 0.902182101136 4.114485240274 -2.990403894293
18 H 0.356210570340 5.915614085185 -2.007188692620
19 O 1.534589825373 3.195649811746 -2.563630427608
20 O 1.105448728289 4.617743258769 -4.284289262182
21 C 2.311739435536 4.597462977124 -6.322165336446
22 C 1.548591872499 3.795466880253 -5.310064845370
23 O 1.305139248665 2.624662551242 -5.364653370002
24 H 1.768030996389 5.509825836616 -6.573879821469
25 H 3.268830594458 4.895740274137 -5.884016366079
26 H 2.487873763762 3.996300805513 -7.211930013495
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 25
Coordinates:
0 C -3.762343188064 1.803463864281 -1.094916814088
1 H -0.942498175225 0.671527284779 0.404863022332
2 N -1.331967928616 2.329117915367 -3.839208456541
3 C -2.946689187873 1.279187284886 -0.093176555482
4 C -3.235187038080 2.129998420985 -2.340186933326
5 H -3.878575893168 2.543796941990 -3.110942964539
6 H -4.819108796045 1.961284328329 -0.907813940710
7 C -1.873771463771 1.930841875036 -2.612297141648
8 C -1.055395631672 1.400202701714 -1.603909264371
9 H -3.359602328011 1.025555210805 0.875978552313
10 C -1.592229024524 1.081481285414 -0.360920660146
11 H 0.000836705919 1.254642354588 -1.796699657318
12 H -1.985513935731 2.326814583018 -4.609146411933
13 H -0.453029504557 1.902957795548 -4.104339913250
14 C -0.084562952376 4.940134124039 -2.250398676720
15 H -0.973366099158 5.092013205281 -2.861618985287
16 H -0.344517115667 4.439844488785 -1.319960008936
17 C 0.910054292483 4.106100426718 -2.995676536850
18 H 0.356630370060 5.917376984060 -2.031888815635
19 O 1.541857155481 3.182432043504 -2.578969307211
20 O 1.107146876805 4.615877766377 -4.287872784997
21 C 2.316330354264 4.605331872170 -6.323239933427
22 C 1.546392932897 3.799370614668 -5.319236581390
23 O 1.294722371785 2.630755336238 -5.383115863384
24 H 1.776604006692 5.521886418564 -6.568476937581
25 H 3.272854511337 4.896894345371 -5.879351878229
26 H 2.493198684813 4.011690527488 -7.217856551646
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 26
Coordinates:
0 C -3.777008882546 1.789296490333 -1.100046353535
1 H -0.954544725541 0.694031780675 0.421623870700
2 N -1.336217400405 2.331589638186 -3.831566598597
3 C -2.961802096550 1.277986801283 -0.091248490791
4 C -3.245632422847 2.116462518936 -2.343350176258
5 H -3.889079154759 2.519223923248 -3.119882675535
6 H -4.836664912238 1.935754471010 -0.920208975541
7 C -1.880243917701 1.931674673842 -2.606156952164
8 C -1.062314680003 1.414437921291 -1.590566318575
9 H -3.377798779753 1.023543782208 0.876369475773
10 C -1.603632020629 1.094236554766 -0.349853536735
11 H -0.003440611129 1.279507110002 -1.776676749197
12 H -1.987841888105 2.324722379687 -4.603318817505
13 H -0.456561670114 1.906339754818 -4.096370800948
14 C -0.060100376393 4.929665728107 -2.245017518801
15 H -0.972278247354 5.036694656310 -2.831351027613
16 H -0.276915758593 4.452909058409 -1.291627508354
17 C 0.926715906766 4.097676751748 -3.002059312974
18 H 0.359216792355 5.925622089642 -2.074369098694
19 O 1.557891712619 3.166888018875 -2.600830410891
20 O 1.114459584736 4.617171859770 -4.291523902616
21 C 2.320330866083 4.616591278534 -6.328456950494
22 C 1.543554881272 3.808017085394 -5.331328861787
23 O 1.279464444116 2.642703329851 -5.406909638157
24 H 1.786202605969 5.538490581618 -6.566322540224
25 H 3.277897403105 4.899377403287 -5.881168327707
26 H 2.494613347639 4.029964358169 -7.228161802782
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 27
Coordinates:
0 C -3.799827069510 1.767114955631 -1.110098764651
1 H -0.974598562423 0.728754995532 0.445551744579
2 N -1.342687567914 2.333250861005 -3.822011268021
3 C -2.985877371052 1.275885801533 -0.090244450207
4 C -3.261934684392 2.094964825635 -2.350344384345
5 H -3.904972767114 2.480993079445 -3.135662847680
6 H -4.863539231479 1.896506210053 -0.941441534263
7 C -1.890939711825 1.931828946169 -2.598939683587
8 C -1.074242851073 1.435434046343 -1.572156487835
9 H -3.406709847356 1.020386473033 0.875000715275
10 C -1.622466493016 1.113516195627 -0.334796513166
11 H -0.011526920016 1.316611849294 -1.747476813295
12 H -1.990475185147 2.316525272084 -4.597163912693
13 H -0.459860236940 1.911629122326 -4.082213571177
14 C -0.019451699973 4.917034440093 -2.233297962383
15 H -0.964726157168 4.954249737618 -2.775149576120
16 H -0.168027945590 4.478721269893 -1.249098718657
17 C 0.955133956727 4.088072772435 -3.008172213207
18 H 0.361542678125 5.937465325144 -2.136130724080
19 O 1.583461503074 3.146255761308 -2.629250960336
20 O 1.130694002864 4.622136182744 -4.293162486787
21 C 2.322191112831 4.632290507711 -6.338821033566
22 C 1.540800738673 3.822407661867 -5.345798129765
23 O 1.259536248368 2.661853323545 -5.435404409288
24 H 1.795331787903 5.561013662058 -6.566778269474
25 H 3.283727455216 4.903394814917 -5.892915058358
26 H 2.487714818208 4.052281906955 -7.244402686915
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 28
Coordinates:
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1 H -0.975118543695 0.732778336966 0.445010615344
2 N -1.343319510339 2.327539273009 -3.825501472420
3 C -2.986377693159 1.278862733319 -0.091458969828
4 C -3.262815368350 2.092872093148 -2.353448442262
5 H -3.905988286924 2.477653835736 -3.139267337644
6 H -4.864050816049 1.898168332254 -0.943814594746
7 C -1.891809909966 1.928782251292 -2.602170816720
8 C -1.075128905342 1.434225738248 -1.574497862761
9 H -3.406935032446 1.025767781778 0.874516374237
10 C -1.623179767378 1.115582707012 -0.336156477344
11 H -0.012388721960 1.314565502713 -1.749331111911
12 H -1.989519186578 2.313569075797 -4.601870452335
13 H -0.457864447312 1.909724188674 -4.082445715349
14 C -0.015911575693 4.917419657885 -2.228142921760
15 H -0.963174649702 4.951201854038 -2.767114486322
16 H -0.161498321641 4.480040261747 -1.242968169971
17 C 0.958285399840 4.088945776958 -3.003853546187
18 H 0.363683884223 5.938515593197 -2.134346388539
19 O 1.585564898417 3.146558426087 -2.625642963902
20 O 1.135306103465 4.624336758964 -4.288635410987
21 C 2.318196052613 4.632492361014 -6.340253147965
22 C 1.541263139726 3.824614728874 -5.341911505799
23 O 1.260393340768 2.663631477262 -5.430565523107
24 H 1.788677775157 5.558888311923 -6.571745614451
25 H 3.280613624064 4.907979737594 -5.899053463349
26 H 2.481799618267 4.047943929363 -7.243276963023
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 29
Coordinates:
0 C -3.808383519156 1.765148871945 -1.124671825305
1 H -0.985785616663 0.748249812921 0.449402329895
2 N -1.341377257636 2.314272883201 -3.830912470214
3 C -2.996761361948 1.284858555503 -0.097392244746
4 C -3.267410713493 2.084084893401 -2.365638245012
5 H -3.908892379447 2.462076846934 -3.156120150346
6 H -4.873019548729 1.893333677925 -0.960879298268
7 C -1.894880868953 1.922570108897 -2.608595829558
8 C -1.080688351250 1.436268436734 -1.574845557286
9 H -3.420058140583 1.036420227136 0.868558517678
10 C -1.632361316467 1.124049666760 -0.336426963550
11 H -0.016892020886 1.317819810369 -1.744261733869
12 H -1.980781957568 2.304313500092 -4.612330852905
13 H -0.448467667732 1.907008916673 -4.077540830450
14 C 0.007108357732 4.917541785093 -2.209942880879
15 H -0.951592408315 4.924597389415 -2.730336557253
16 H -0.114116147198 4.494629656122 -1.215181473409
17 C 0.978174636506 4.089368590819 -2.989514723151
18 H 0.372099301769 5.945895890185 -2.144472561263
19 O 1.601074082862 3.142948817190 -2.615343414424
20 O 1.156654538631 4.630361430552 -4.273846583871
21 C 2.299246797801 4.635796342393 -6.349745752422
22 C 1.543754366979 3.830175108182 -5.333387661570
23 O 1.264323684580 2.668159942318 -5.417106749310
24 H 1.758420937107 5.554901904199 -6.584566461336
25 H 3.266075972298 4.924237749717 -5.927097441118
26 H 2.452806599760 4.041489185325 -7.248182586056
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 30
Coordinates:
0 C -3.813956755215 1.759397072224 -1.132035009264
1 H -0.991040279041 0.757599400653 0.451216888137
2 N -1.341675922852 2.312843675859 -3.832544689561
3 C -3.003055692070 1.284761525655 -0.101653550186
4 C -3.271269993054 2.078325067390 -2.372313603697
5 H -3.912268429899 2.451646287935 -3.165409799826
6 H -4.879571810125 1.883290042647 -0.971306274201
7 C -1.897475760908 1.922352796911 -2.611397765172
8 C -1.083894134381 1.441335285336 -1.574427647703
9 H -3.427921578069 1.036404464211 0.863630834937
10 C -1.637311285512 1.129222284001 -0.336852142590
11 H -0.019198202070 1.326618162860 -1.740838410838
12 H -1.977758693991 2.303269697839 -4.616561600255
13 H -0.444376477544 1.912807981205 -4.074368836644
14 C 0.022430809992 4.919296345006 -2.200636563651
15 H -0.943253780993 4.906104294386 -2.708407045545
16 H -0.081214208636 4.509831229186 -1.198333799883
17 C 0.991206609506 4.089424150569 -2.981365706051
18 H 0.374858718551 5.952982971448 -2.157068805379
19 O 1.608651760317 3.138711524374 -2.609359990150
20 O 1.170937811587 4.631933677335 -4.265435838864
21 C 2.288695958525 4.635402396093 -6.354606176481
22 C 1.545427877229 3.830092220168 -5.329374395122
23 O 1.265168705146 2.668137296603 -5.408968287460
24 H 1.742276134284 5.551652435094 -6.587569832598
25 H 3.258332205408 4.928640964481 -5.941950869465
26 H 2.435526413816 4.038496750533 -7.252441082490
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 31
Coordinates:
0 C -3.825094523259 1.747406370980 -1.143585286095
1 H -1.002270280960 0.775647895345 0.458616448574
2 N -1.342041008502 2.314415663938 -3.831342954590
3 C -3.015995305726 1.283323889909 -0.107243460856
4 C -3.278327645338 2.067585207770 -2.381907244405
5 H -3.918071859004 2.432156869969 -3.180076193122
6 H -4.892708325107 1.862026501636 -0.989357576411
7 C -1.901913258062 1.923616630877 -2.612554512272
8 C -1.089926448361 1.452919941578 -1.569261161347
9 H -3.444355276118 1.034043234272 0.856270209571
10 C -1.647414845461 1.139336871698 -0.334055201594
11 H -0.023382542235 1.346891112326 -1.729551902550
12 H -1.973038521785 2.302076660180 -4.619199460476
13 H -0.439481210104 1.923142324929 -4.067693136871
14 C 0.049657530258 4.918913912184 -2.188351557474
15 H -0.928732805422 4.864955193442 -2.669377296696
16 H -0.017678468867 4.537456410933 -1.172067422809
17 C 1.013320600921 4.086610855130 -2.972957001288
18 H 0.374256305536 5.962234339586 -2.187446988586
19 O 1.622342128021 3.128110197441 -2.606650116754
20 O 1.192405568705 4.632104315678 -4.255835326305
21 C 2.275001464850 4.637750121551 -6.362084601773
22 C 1.546672983037 3.830258005173 -5.328164981352
23 O 1.261641025971 2.669619456389 -5.405387771893
24 H 1.723079712228 5.552686326547 -6.587010332329
25 H 3.249025700025 4.933105284880 -5.961623121620
26 H 2.411299304761 4.042186405659 -7.262482048675
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 32
Coordinates:
0 C -3.838084024660 1.732787901154 -1.154645651582
1 H -1.014964151186 0.797017721784 0.468418834225
2 N -1.344285783531 2.318418811420 -3.828248344885
3 C -3.030599758217 1.281010856716 -0.111821530055
4 C -3.287102283901 2.054821515107 -2.390745257882
5 H -3.925756194577 2.409389262880 -3.194270554203
6 H -4.907854320245 1.836090075355 -1.007534642065
7 C -1.907776603519 1.925548959238 -2.612055499770
8 C -1.097246360742 1.467204328150 -1.561956659640
9 H -3.462445032050 1.030231173131 0.849755725018
10 C -1.658980859772 1.151297363539 -0.329406457533
11 H -0.028680768677 1.372036420867 -1.715618412732
12 H -1.970403618632 2.301188355424 -4.619886837389
13 H -0.437204827900 1.935041512895 -4.060116919561
14 C 0.079517458749 4.916561891420 -2.177231877894
15 H -0.912627460944 4.811074016746 -2.621291328220
16 H 0.058594473920 4.571202357087 -1.146180228070
17 C 1.036487377408 4.082365467966 -2.967961017267
18 H 0.366149101750 5.969268914009 -2.227910729704
19 O 1.636619427719 3.115134189250 -2.609479645062
20 O 1.213425902755 4.631563451559 -4.248787246787
21 C 2.265055021578 4.642023366489 -6.369152205226
22 C 1.547225583296 3.831839174054 -5.329992588940
23 O 1.254102806473 2.673536315114 -5.408160849649
24 H 1.710567107142 5.557720730655 -6.584491122683
25 H 3.243254158951 4.936031029539 -5.978160556134
26 H 2.391283628813 4.050174838451 -7.273448396309
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 33
Coordinates:
0 C -3.830086736649 1.740640888364 -1.148170985981
1 H -1.006824230080 0.780801458844 0.460578702288
2 N -1.343118001657 2.319997637939 -3.829371422103
3 C -3.021487559463 1.279765747212 -0.110172371871
4 C -3.281783492956 2.063589876333 -2.385208308581
5 H -3.921161126230 2.425581173516 -3.184828558793
6 H -4.898568440118 1.850415970572 -0.996479336598
7 C -1.904199376533 1.926010316952 -2.612313028234
8 C -1.092601768872 1.458686672211 -1.567112527441
9 H -3.451202476105 1.028335570995 0.852189721397
10 C -1.651597777103 1.142013566070 -0.333507035317
11 H -0.025276954477 1.357498075962 -1.725289007284
12 H -1.971534802983 2.307181897606 -4.619277130315
13 H -0.438859794729 1.932583203423 -4.065646539752
14 C 0.061988695537 4.920476514258 -2.184500619313
15 H -0.923675129181 4.836463461501 -2.646650798572
16 H 0.019216049870 4.560383836492 -1.159083754739
17 C 1.023015643026 4.085820700221 -2.970012199274
18 H 0.365058190285 5.969567150010 -2.212703249961
19 O 1.626038906557 3.123071066314 -2.604331127107
20 O 1.202710716309 4.629954310041 -4.252227430239
21 C 2.270670358528 4.636991429706 -6.364360108975
22 C 1.547259787148 3.827904144790 -5.328137974107
23 O 1.258076370476 2.668487191287 -5.404720423381
24 H 1.716553999457 5.551732503654 -6.584588406082
25 H 3.246040029259 4.932682840537 -5.967549311238
26 H 2.403618920685 4.043942795189 -7.266906768426
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 34
Coordinates:
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1 H -1.006630977265 0.783139462581 0.461154650895
2 N -1.343545048005 2.319981081487 -3.829846462763
3 C -3.021400393563 1.280836107762 -0.110064942386
4 C -3.281880499353 2.063252903276 -2.385530908621
5 H -3.921369317662 2.424618579884 -3.185335611319
6 H -4.898719709984 1.850059044826 -0.996870478012
7 C -1.904182337853 1.926143258933 -2.612437722691
8 C -1.092466020845 1.459756993389 -1.567002593481
9 H -3.451035729528 1.029780931508 0.852432241330
10 C -1.651464676667 1.143588405483 -0.333231638052
11 H -0.025113304323 1.359011359176 -1.725104915606
12 H -1.972448101387 2.304639239253 -4.619478663231
13 H -0.439212067204 1.932548003889 -4.066093106141
14 C 0.062347404012 4.919141646858 -2.184132027738
15 H -0.924329728763 4.832195711852 -2.643563197718
16 H 0.022762429579 4.560562946230 -1.158071984444
17 C 1.022585206734 4.084710803088 -2.970810383125
18 H 0.363366168409 5.968747190512 -2.214589953500
19 O 1.625724193189 3.121760219072 -2.605712315018
20 O 1.201665747022 4.629190813985 -4.252649561443
21 C 2.271203357265 4.637818077312 -6.363755728909
22 C 1.546607106357 3.828088264329 -5.328744971101
23 O 1.257117174669 2.668788525626 -5.406492561099
24 H 1.718101796436 5.553484824666 -6.582677574699
25 H 3.246754555254 4.931909742470 -5.966183247118
26 H 2.404002407906 4.046097691398 -7.267178349315
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 35
Coordinates:
0 C -3.829949044227 1.740948283358 -1.148542321235
1 H -1.005546653730 0.783231739165 0.459311283561
2 N -1.345422652433 2.321306803051 -3.831435738707
3 C -3.020484911902 1.280858131528 -0.110732069679
4 C -3.282320196183 2.063761604318 -2.385811786699
5 H -3.922297073962 2.425472759896 -3.185061426696
6 H -4.898430228669 1.850121078845 -0.996385514772
7 C -1.904649353732 1.926686131894 -2.613491014387
8 C -1.092338619285 1.460100153182 -1.568801956816
9 H -3.449467734038 1.029612364570 0.852006431815
10 C -1.650751140536 1.143783095826 -0.334736827198
11 H -0.025129299373 1.359490501886 -1.727727622898
12 H -1.974790961699 2.303141470369 -4.620650800618
13 H -0.441194185392 1.934187521815 -4.068799005760
14 C 0.063244306186 4.920045599677 -2.183173833387
15 H -0.926696340769 4.819813133542 -2.632976324562
16 H 0.034962020775 4.570297890119 -1.153702196553
17 C 1.022125908649 4.084878883637 -2.970681710361
18 H 0.355275344999 5.971643707565 -2.225560916572
19 O 1.624957597895 3.121760316471 -2.605270214310
20 O 1.200199580453 4.627941768967 -4.252550118665
21 C 2.272154113519 4.636931119887 -6.361960648698
22 C 1.545916713518 3.827128593387 -5.327941971450
23 O 1.256084526898 2.667891649723 -5.406278741730
24 H 1.719377782948 5.552837210013 -6.580750577321
25 H 3.247228376540 4.930699714302 -5.962997938650
26 H 2.406212123548 4.046008773008 -7.265676437651
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 36
Coordinates:
0 C -3.828212325776 1.742680713328 -1.147354400723
1 H -1.002273429165 0.781585736429 0.455707326998
2 N -1.347717530956 2.321268263562 -3.834275945492
3 C -3.017515094752 1.281427971282 -0.110944744665
4 C -3.282192796337 2.065354050191 -2.385316464840
5 H -3.923051204900 2.428108099407 -3.183382790476
6 H -4.896336351862 1.852911353865 -0.993447633834
7 C -1.904977237423 1.926822884091 -2.615292825432
8 C -1.091501105873 1.459041353318 -1.572139698537
9 H -3.445149561521 1.030319134442 0.852428024041
10 C -1.648348508397 1.143028606084 -0.337234991069
11 H -0.024676207315 1.357372011625 -1.732825271904
12 H -1.978303637075 2.301408356827 -4.622544330419
13 H -0.443549899429 1.934444686132 -4.072459285088
14 C 0.060866233446 4.921328392642 -2.182864888159
15 H -0.930179944585 4.815915195385 -2.629106746783
16 H 0.036620169876 4.575086273096 -1.152081334135
17 C 1.019672153237 4.085757051326 -2.970012158837
18 H 0.349634261560 5.973576276161 -2.229973208381
19 O 1.623012482626 3.123322295350 -2.603656695649
20 O 1.196965403585 4.627431438217 -4.252439561607
21 C 2.273904122778 4.635291328838 -6.359401656378
22 C 1.545568316996 3.826125082787 -5.326359828856
23 O 1.256443629690 2.666661864514 -5.404586280684
24 H 1.721440882814 5.550998563499 -6.579862461825
25 H 3.248072695349 4.929471410539 -5.958502442850
26 H 2.410054483409 4.043841607064 -7.262449704415
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 37
Coordinates:
0 C -3.823087468292 1.748069631249 -1.143553338052
1 H -0.994155595993 0.773394490870 0.445922270394
2 N -1.352103629842 2.321162576475 -3.840413120318
3 C -3.009773160127 1.281860185032 -0.111339595165
4 C -3.281006459781 2.070774266307 -2.383180227787
5 H -3.923727766557 2.437565860511 -3.177899704795
6 H -4.890099454544 1.862276858107 -0.984896784119
7 C -1.905294040445 1.927053490260 -2.619357868864
8 C -1.089267026889 1.454373020659 -1.580484312132
9 H -3.434232624214 1.030754141803 0.853435092136
10 C -1.642182843009 1.138608020644 -0.343697310682
11 H -0.023534226523 1.348875637721 -1.745740646277
12 H -1.985280078151 2.301178611423 -4.626498749072
13 H -0.448813450511 1.933989420246 -4.081364096656
14 C 0.052807026951 4.925286026039 -2.183286023631
15 H -0.938938812263 4.812795536762 -2.626354670125
16 H 0.032376547881 4.584422036041 -1.150571673183
17 C 1.013214734539 4.088984490320 -2.967726115967
18 H 0.337105862266 5.978362740326 -2.237118078464
19 O 1.618414677228 3.129020482912 -2.597987092868
20 O 1.189014705559 4.626660722479 -4.252210053216
21 C 2.277825214257 4.630493031733 -6.353554639278
22 C 1.545656700784 3.823085881446 -5.321997303823
23 O 1.259537447057 2.662739141585 -5.398468354282
24 H 1.724413236779 5.544140539011 -6.580197678080
25 H 3.248975559251 4.928413167497 -5.948075495500
26 H 2.420424924590 4.036239992539 -7.253764430193
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 38
Coordinates:
0 C -3.819588893108 1.751756762146 -1.140828705590
1 H -0.989014714184 0.767094388273 0.439597837326
2 N -1.354297932990 2.321220189821 -3.843775818688
3 C -3.004807138330 1.281884043402 -0.111476780603
4 C -3.279968272768 2.074655472232 -2.381501621464
5 H -3.923759298263 2.444338250378 -3.174022098003
6 H -4.885827209093 1.868804544686 -0.979090229487
7 C -1.905360398741 1.927333628857 -2.621689110600
8 C -1.087851114289 1.451013056481 -1.585595108094
9 H -3.427376836837 1.030627786373 0.854090266112
10 C -1.638224180583 1.135144193906 -0.347724442394
11 H -0.022832634402 1.342788572545 -1.753681635792
12 H -1.989184069352 2.302979126938 -4.628466502813
13 H -0.451846904896 1.933368919649 -4.086635856159
14 C 0.046899497947 4.927482573794 -2.184040169825
15 H -0.944295192560 4.813208782041 -2.627909963769
16 H 0.026038884630 4.588490677599 -1.150715697214
17 C 1.009227179223 4.091125057800 -2.966102626091
18 H 0.329766863067 5.980838859505 -2.239866506534
19 O 1.615869606049 3.132989508873 -2.594099303869
20 O 1.184200904895 4.626337593750 -4.252073141038
21 C 2.280166612515 4.627384016576 -6.350101925648
22 C 1.546112299036 3.821036367485 -5.319219444396
23 O 1.262272861357 2.660061059484 -5.394092427131
24 H 1.725569864237 5.539133954983 -6.581451476724
25 H 3.249113230972 4.928663417963 -5.941839264015
26 H 2.427266986469 4.030819194461 -7.248068247498
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 39
Coordinates:
0 C -3.818200008093 1.753573659730 -1.139893660499
1 H -0.987438637980 0.764215614981 0.437340685151
2 N -1.354397092564 2.321280935727 -3.844688692253
3 C -3.003168651319 1.281965213215 -0.111611246051
4 C -3.279282824248 2.076520018266 -2.380914035772
5 H -3.923292643877 2.447500299139 -3.172658721188
6 H -4.884132747179 1.871953611766 -0.977124572858
7 C -1.905152592498 1.927544924228 -2.622440585898
8 C -1.087345138738 1.449540753217 -1.587279886617
9 H -3.425270303029 1.030654296629 0.854150010052
10 C -1.636922281432 1.133592826365 -0.349121322789
11 H -0.022579791340 1.340030714362 -1.756202917163
12 H -1.989963828466 2.304916306363 -4.628825786823
13 H -0.452558493041 1.932579100061 -4.088408604470
14 C 0.044478638062 4.927684520918 -2.184348962598
15 H -0.946176290746 4.812815299330 -2.629279769963
16 H 0.022986477251 4.589431865995 -1.150813130881
17 C 1.008139686762 4.091787566283 -2.965261877741
18 H 0.326360310856 5.981290475003 -2.240858911621
19 O 1.615737387199 3.134615078652 -2.592382168295
20 O 1.182649829705 4.626157358597 -4.251879863629
21 C 2.280541874348 4.626396419266 -6.349052440191
22 C 1.546471194454 3.820199334837 -5.318122470821
23 O 1.263859146906 2.658900676238 -5.392177632788
24 H 1.724819664991 5.536896339436 -6.582599641367
25 H 3.248458958132 4.929854732904 -5.939984444893
26 H 2.429648155885 4.028682058490 -7.245939348032

R1-Opt Property

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

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