Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives
Supplementary Information
Fernando Blancoa,* David G. Lloyda, Luis Miguel Azofrab, Ibon Alkortab, José Elguerob
a Molecular Design Group, School of Biochemistry and Immunology, Trinity Biomedical Science Institute, Trinity College Dublin, Dublin 2, Ireland
bInstituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain
- Table 2S. Optimized geometries at B3LYP/6-311++G(d,p) computational level. GIAO chemical shifts, Absolute Energy (SCF), Cartesian Coordinates and Coupling constants
- Fig. 1S. Structure of the selected pyrazolines (CCD) and their refcodes.
- Table 1SPseudorotation parameters (º) and total puckering amplitudes (Å) by Cremer-Pople methodology of the structures found in CSD database.
Fig. 1S. Structure of the selected pyrazolines and their refcodes.
Table 1S
Pseudorotation parameters (º) and total puckering amplitudes (Å) by Cremer-Pople methodology of the structures found in CSD database.
Ring 1 / Ring 2 / Ring 3Ref. Code / Ring Type / P / Cf. / Q / P / Cf. / Q / P / Cf. / Q
FMPZTZ10 / 1a / 234.40 / 4E / 0.301
GONGEV / 1a / 357.05 / 3T2 / 0.039
KABGEA / 1a / 235.45 / 4E / 0.244
LISSUC / 1a / 233.29 / 4E / 0.265
MPZPZN / 1a / 245.21 / 4T0 / 0.070 / 270.73 / E0 / 0.281
PEYJAE / 1a / 234.36 / 4E / 0.115
PMCPYZ / 1a / 230.82 / 4E / 0.306
QEBZOM / 1a / 236.73 / 4E / 0.222
SOJRAK / 1a / 237.60 / 4E / 0.284
ADEJOJ / 1b / 257.95 / 4T0 / 0.046
AQIVEB / 1b / 262.66 / E0 / 0.073
AWULOU / 1b / 271.67 / E0 / 0.129
BARYEY / 1b / 95.79 / 0E / 0.256 / 91.41 / 0E / 0.292
BARYIC / 1b / 86.80 / 0E / 0.274
DPPRZL / 1b / 69.70 / 0T4 / 0.092
EVAWON / 1b / 278.52 / E0 / 0.217
GERBOU / 1b / 94.11 / 0E / 0.214
HAFPEK / 1b / 263.47 / E0 / 0.091
JIMTEF / 1b / 105.93 / 0T1 / 0.043 / 91.00 / 0E / 0.125 / 101.07 / 0T1 / 0.119
MIGSIF / 1b / 253.62 / 4T0 / 0.062
MUCCAP / 1b / 89.12 / 0E / 0.285
PMXCPZ / 1b / 89.95 / 0E / 0.309
QUMZUT / 1b / 265.48 / E0 / 0.185
SALXEJ / 1b / 90.84 / 0E / 0.157 / 81.89 / 0E / 0.154
SOQCIK / 1b / 91.77 / 0E / 0.164
SUKNIW / 1b / 88.65 / 0E / 0.168
XIDJEA01 / 1b / 91.86 / 0E / 0.227
CEZDIV / 1c / 121.45 / E1 / 0.158 / 295.85 / 1T0 / 0.163 / 300.67 / 1E / 0.162
KULNOV / 1c / 298.88 / 1E / 0.210
PODHUM / 1c / 283.54 / 1T0 / 0.107
VEYBUW / 1c / 179.56 / 2T3 / 0.046
YAKYAK / 1c / 86.63 / 0E / 0.162 / 267.44 / E0 / 0.110
DIJYIF / 6a / 274.03 / E0 / 0.086
LALWEB / 6a / 89.20 / 0E / 0.049 / 92.90 / 0E / 0.220
PYZOLC / 6a / 197.30 / ---- / 0.000
VIDKUO / 6a / 92.93 / 0E / 0.235
MEPAZB / 6b / 316.03 / 1T2 / 0.217
MPAZPC / 6b / 97.21 / 0E / 0.247
ZOCVES / 6b / 266.14 / E0 / 0.277
Table 2S. Optimized geometries at B3LYP/6-311++G(d,p) computational level. GIAO chemical shifts, Absolute Energy (SCF), Cartesian Coordinates and Coupling constants
Structure / Chemical Shift (ppm) / Energy and cartesian coordinates/ 1a E4
Atom Abs. Rel.
1C 101.39 78.07
2C 166.03 15.81
3C 101.39 78.07
4H 26.94 4.87
5H 27.67 4.16
6H 30.87 1.06
7H 30.49 1.42
8H 27.67 4.16
9H 26.94 4.87
10N -290.02 122.36
11N -290.02 122.36 / 1a E4
Energy = -227.448536684
C -1.188420000 -0.462197000 0.051378000
C 0.330116000 -0.509107000 -0.184251000
C 0.724867000 0.958019000 0.051091000
H -1.787706000 -0.950976000 -0.718754000
H -1.499763000 -0.871037000 1.017843000
H 0.560477000 -0.819651000 -1.204827000
H 0.837176000 -1.192070000 0.497029000
H 1.206518000 1.137814000 1.017437000
H 1.366056000 1.390035000 -0.719228000
N -0.559033000 1.723012000 0.067141000
N -1.548972000 0.988189000 0.067290000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.331070D+02 0.000000D+00
3 0.988743D+01 0.331070D+02 0.000000D+00
4 0.138955D+03 -0.511513D+00 0.206219D+01 0.000000D+00
5 0.132685D+03 -0.566760D+00 -0.140327D+01 -0.165452D+02 0.000000D+00
6 -0.246912D+01 0.126285D+03 -0.246912D+01 0.103643D+02 0.836281D+01
7 -0.660312D+00 0.129319D+03 -0.660312D+00 0.184413D+01 0.964479D+01
8 -0.140327D+01 -0.566760D+00 0.132685D+03 0.324678D+01 0.388060D+01
9 0.206219D+01 -0.511513D+00 0.138955D+03 0.327797D+00 0.324678D+01
10 -0.284585D+01 -0.301520D-01 -0.956641D+01 0.170497D+01 0.138425D+01
11 -0.956641D+01 -0.301520D-01 -0.284585D+01 0.175070D+01 0.669222D+00
6 7 8 9 10
6 0.000000D+00
7 -0.110190D+02 0.000000D+00
8 0.836281D+01 0.964479D+01 0.000000D+00
9 0.103643D+02 0.184413D+01 -0.165452D+02 0.000000D+00
10 -0.142211D+00 0.824830D+00 0.669222D+00 0.175070D+01 0.000000D+00
11 -0.142211D+00 0.824830D+00 0.138425D+01 0.170497D+01 -0.827587D+01
11
11 0.000000D+00
/ 1b E0Atom Abs. Rel.
1C 133.14 47.49
2C 146.86 34.27
3C 38.53 138.59
4H 28.89 2.97
5H 28.47 3.39
6H 29.43 2.45
7H 29.33 2.55
8H 25.26 6.50
9H 26.96 4.85
10N -135.17 -24.13
11N 102.39 -248.86 / 1b E0
Energy = -227.452752527
C -0.708071000 1.768388000 -0.502395000
C 0.489035000 1.556529000 0.442167000
C -0.049165000 0.415379000 1.279135000
H -1.380982000 2.539887000 -0.101754000
H -0.423070000 2.039032000 -1.519139000
H 0.749730000 2.442478000 1.023393000
H 1.386011000 1.237104000 -0.103606000
H 0.379119000 0.044445000 2.201616000
H -2.336444000 0.405525000 -0.650431000
N -1.060682000 -0.168074000 0.757516000
N -1.340891000 0.431256000 -0.472066000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.364995D+02 0.000000D+00
3 0.178063D+01 0.337147D+02 0.000000D+00
4 0.124973D+03 -0.280865D+01 0.611321D+00 0.000000D+00
5 0.140099D+03 -0.190749D+01 0.542292D+01 -0.716788D+01 0.000000D+00
6 -0.202214D+01 0.131748D+03 -0.358437D+01 0.102071D+02 0.823439D+00
7 -0.163356D+01 0.123963D+03 -0.649141D+01 0.144045D+02 0.100566D+02
8 0.223329D+01 0.136639D+02 0.181833D+03 -0.103684D+01 -0.810110D+00
9 0.184248D+01 0.499997D+01 0.940448D+01 0.477307D+01 -0.664469D+00
10 -0.124677D+01 -0.170813D+01 0.257105D+01 -0.197116D+00 0.131682D+01
11 0.431877D-01 0.275983D+01 0.138365D+01 -0.621896D+00 0.425269D+01
6 7 8 9 10
6 0.000000D+00
7 -0.147429D+02 0.000000D+00
8 0.187942D+01 0.183015D+01 0.000000D+00
9 -0.461478D+00 0.106287D+01 -0.157613D+01 0.000000D+00
10 0.143473D+01 0.130034D+01 0.895224D+01 0.273155D+01 0.000000D+00
11 0.147805D+01 0.129570D+01 0.470858D+01 0.544092D+02 -0.724847D+01
11
11 0.000000D+00
/ 1c 0T1syn1Atom Abs. Rel.
1C 125.67 54.68
2C 70.90 107.43
3C 41.76 135.49
4H 27.89 3.95
5H 27.46 4.36
6H 26.80 5.00
7H 25.70 6.07
8H 27.80 4.03
9H 28.98 2.89
10N 128.16 -273.24
11N 151.05 -294.89 / 1c 0T1syn1
Energy = -227.419917490
C -0.598879000 0.026185000 -0.965448000
C 0.585914000 0.563565000 -0.197613000
C 0.150625000 1.134251000 0.925248000
H -0.590496000 0.294165000 -2.025707000
H -0.647936000 -1.077964000 -0.900390000
H 1.615368000 0.461502000 -0.506628000
H 0.730717000 1.573416000 1.725546000
H -1.591184000 0.560657000 1.760886000
H -2.541764000 0.158478000 -0.180431000
N -1.261375000 1.184389000 1.019444000
N -1.719162000 0.737050000 -0.303257000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.422872D+02 0.000000D+00
3 0.186779D+01 0.816833D+02 0.000000D+00
4 0.144019D+03 -0.493236D+01 0.447502D+01 0.000000D+00
5 0.120720D+03 -0.457930D+01 0.322768D+01 -0.920652D+01 0.000000D+00
6 0.945828D+01 0.165954D+03 0.690304D+01 0.269562D+01 0.187726D+01
7 0.592686D+01 0.850225D+01 0.171851D+03 -0.214937D+01 -0.312346D+01
8 -0.385685D+01 0.507004D+01 -0.485459D+01 0.695445D+01 0.785228D+01
9 -0.882271D+00 0.585107D+01 0.474078D+01 0.366343D+00 0.747358D+01
10 -0.254242D+01 0.874248D+00 0.621033D+00 0.607213D+01 0.811714D+00
11 -0.186663D+01 0.147726D+01 0.535457D+00 0.737881D+01 -0.681610D+00
6 7 8 9 10
6 0.000000D+00
7 0.380430D+01 0.000000D+00
8 -0.407314D+01 0.186907D+01 0.000000D+00
9 0.358239D+00 -0.212164D+00 0.564205D+01 0.000000D+00
10 0.162556D+01 0.839623D+01 0.387640D+02 0.741202D+00 0.000000D+00
11 0.209513D+01 0.294840D+01 -0.120821D+01 0.441664D+02 -0.672643D+01
11
11 0.000000D+00
/ 1c E0antiAtom Abs. Rel.
1C 124.57 55.74
2C 73.15 105.26
3C 39.77 137.40
4H 27.89 3.95
5H 28.04 3.80
6H 26.81 4.99
7H 25.56 6.21
8H 27.82 4.02
9H 28.64 3.22
10N 124.74 -270.00
11N 159.29 -302.69 / 1c E0anti
Energy = -227.432072129
C 0.375177000 2.046613000 -0.047624000
C -0.795788000 1.726250000 -0.951449000
C -1.595270000 0.870672000 -0.315377000
H 1.307557000 1.602763000 -0.425300000
H 0.556288000 3.117563000 0.083159000
H -0.925210000 2.096445000 -1.957655000
H -2.487080000 0.380890000 -0.683776000
H -0.957313000 -0.353635000 1.184042000
H -0.343292000 2.185788000 1.867649000
N -1.193090000 0.622027000 1.019865000
N -0.015852000 1.444437000 1.257963000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.392354D+02 0.000000D+00
3 0.293696D+01 0.848932D+02 0.000000D+00
4 0.134737D+03 -0.234551D+01 0.288622D+01 0.000000D+00
5 0.131579D+03 -0.490625D+01 0.502136D+01 -0.123307D+02 0.000000D+00
6 0.954129D+01 0.165532D+03 0.780290D+01 0.168509D+01 0.244152D+01
7 0.659080D+01 0.878625D+01 0.169900D+03 -0.311520D+01 -0.237050D+01
8 -0.107758D+01 0.398932D+01 -0.115456D+01 0.538582D+01 0.527161D+01
9 -0.128093D+01 -0.667587D+00 -0.204881D+00 0.111542D+02 0.104840D+02
10 -0.132195D+01 0.167730D+01 0.129005D+01 0.201797D+00 0.334056D+01
11 -0.140960D+00 -0.501332D+00 -0.107865D+01 0.513625D+01 0.308269D+00
6 7 8 9 10
6 0.000000D+00
7 0.369613D+01 0.000000D+00
8 -0.331001D+01 0.164847D+01 0.000000D+00
9 -0.850107D+00 -0.918283D+00 0.494634D+01 0.000000D+00
10 0.214143D+01 0.776166D+01 0.495041D+02 0.299773D+01 0.000000D+00
11 0.100671D+01 0.171050D+01 0.514104D+01 0.457908D+02 -0.328994D+01
11
11 0.000000D+00
/ 1c E1syn2Atom Abs. Rel.
1C 127.58 52.84
2C 77.64 100.93
3C 37.63 139.47
4H 28.36 3.49
5H 28.41 3.45
6H 26.90 4.91
7H 25.23 6.53
8H 27.90 3.94
9H 28.91 2.96
10N 119.23 -264.79
11N 141.39 -285.76 / 1c E1syn2
Energy = -227.426718094
C -1.356857000 1.008933000 1.037104000
C -1.779423000 2.461860000 0.894179000
C -0.756939000 3.102052000 0.315899000
H -1.642121000 0.526895000 1.973907000
H -1.745142000 0.401644000 0.207825000
H -2.762268000 2.861068000 1.091137000
H -0.704038000 4.121208000 -0.042320000
H 1.257367000 2.597536000 0.158715000
H 0.441245000 1.356229000 1.867799000
N 0.319958000 2.226388000 0.073187000
N 0.122796000 1.068395000 0.936144000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.368604D+02 0.000000D+00
3 0.120468D+01 0.880277D+02 0.000000D+00
4 0.133899D+03 -0.306845D+01 0.528041D+01 0.000000D+00
5 0.135263D+03 -0.289436D+01 0.284244D+01 -0.120773D+02 0.000000D+00
6 0.859008D+01 0.168879D+03 0.807893D+01 0.208777D+01 0.161234D+01
7 0.702474D+01 0.746694D+01 0.169174D+03 -0.189794D+01 -0.291857D+01
8 0.681517D+01 0.624279D+01 0.444445D+00 -0.456131D+00 0.872788D+00
9 -0.452990D+01 0.368422D+00 -0.758499D+00 0.775447D+01 0.167408D+02
10 0.953820D+00 0.461114D+01 0.839751D+00 0.215204D+01 0.122016D+01
11 -0.626216D+00 -0.564148D+00 -0.201316D+01 0.948872D+00 0.530172D+01
6 7 8 9 10
6 0.000000D+00
7 0.365041D+01 0.000000D+00
8 -0.989005D+00 0.199164D+01 0.000000D+00
9 -0.115218D+01 -0.728610D+00 0.298101D+01 0.000000D+00
10 0.225853D+01 0.517863D+01 0.532329D+02 -0.984250D+00 0.000000D+00
11 0.398569D+00 0.108326D+01 0.149903D+01 0.344284D+02 -0.617703D+01
11
11 0.000000D+00
/ 2 E0Atom Abs. Rel.
1C 126.16 54.21
2C 145.30 35.78
3C 39.59 137.57
4H 29.67 2.22
5H 28.57 3.28
6H 29.42 2.47
7H 29.29 2.59
8H 25.34 6.42
9N -147.58 -12.39
10C 139.74 41.13
11N 99.11 -245.76
12H 28.38 3.48
13H 29.74 2.15
14H 29.28 2.60 / 2 E0
Energy = -266.773514047
C -0.853148000 1.939449000 -0.598375000
C 0.149940000 1.713443000 0.542521000
C -0.628305000 0.702811000 1.355875000
H -1.515396000 2.791588000 -0.369472000
H -0.392804000 2.103671000 -1.573152000
H 0.403457000 2.621616000 1.091812000
H 1.085340000 1.268307000 0.179495000
H -0.391276000 0.372023000 2.359096000
N -1.593199000 0.164663000 0.709129000
C -2.955273000 0.718302000 -1.161994000
N -1.623759000 0.680399000 -0.584700000
H -3.418625000 -0.260933000 -1.044786000
H -3.598449000 1.475932000 -0.684839000
H -2.876329000 0.945516000 -2.227404000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.367334D+02 0.000000D+00
3 0.120952D+01 0.330344D+02 0.000000D+00
4 0.123083D+03 -0.258367D+01 0.622333D+00 0.000000D+00
5 0.140126D+03 -0.163255D+01 0.585699D+01 -0.756090D+01 0.000000D+00
6 -0.209495D+01 0.131390D+03 -0.381805D+01 0.100260D+02 0.776839D+00
7 -0.161768D+01 0.123508D+03 -0.650775D+01 0.143663D+02 0.983944D+01
8 0.210477D+01 0.131268D+02 0.181689D+03 -0.953925D+00 -0.717701D+00
9 -0.149721D+01 -0.146106D+01 0.248851D+01 -0.679393D-01 0.122340D+01
10 0.476853D+00 0.176248D+01 0.495479D+01 0.448348D+01 -0.281935D+00
11 0.102677D+00 0.286590D+01 0.161469D+01 -0.488658D+00 0.349329D+01
12 0.952670D+01 0.551269D+00 -0.170299D+00 -0.592055D+00 -0.529848D+00
13 0.415602D+01 -0.423764D+00 0.390482D+00 0.291388D+00 -0.264121D+00
14 -0.471287D-01 -0.927146D-01 0.656928D+00 0.403164D+00 -0.984361D-01
6 7 8 9 10
6 0.000000D+00
7 -0.147552D+02 0.000000D+00
8 0.188999D+01 0.187296D+01 0.000000D+00
9 0.130382D+01 0.127152D+01 0.863189D+01 0.000000D+00
10 -0.135170D+00 0.136753D+01 -0.101428D+01 0.332278D+01 0.000000D+00
11 0.163340D+01 0.123863D+01 0.449212D+01 -0.749772D+01 0.420815D+01
12 0.489288D+00 -0.223145D+00 -0.425881D+00 0.963160D+00 0.131987D+03
13 0.493798D-01 0.964035D-01 -0.694206D+00 0.463879D+00 0.122981D+03
14 -0.261864D+00 -0.396343D+00 0.761671D+00 0.496839D+01 0.126425D+03
11 12 13 14
11 0.000000D+00
12 -0.418550D+00 0.000000D+00
13 -0.665294D+00 -0.102104D+02 0.000000D+00
14 0.289837D+01 -0.127891D+02 -0.830000D+01 0.000000D+00
/ 3 E1antiAtom Abs. Rel.
1C 116.36 63.64
2C 79.98 98.67
3C 37.81 139.29
4H 27.46 4.37
5H 28.34 3.51
6H 27.25 4.57
7H 26.12 5.66
8C 138.28 42.54
9H 29.20 2.67
10N 98.71 -245.38
11N 127.95 -273.04
12H 29.52 2.36
13H 29.61 2.27
14C 139.04 41.80
15H 29.35 2.53
16H 29.37 2.51
17H 29.62 2.27 / 3 E1anti
Energy = -306.068387947
C 0.454580000 1.892482000 -0.115760000
C -0.793638000 1.681069000 -0.928044000
C -1.706025000 1.088527000 -0.157170000
H 1.365766000 1.522143000 -0.599890000
H 0.613261000 2.963554000 0.103623000
H -0.940830000 2.040578000 -1.935188000
H -2.719932000 0.810931000 -0.411762000
C 0.534323000 1.877210000 2.337932000
H 0.289423000 1.288742000 3.224229000
N -1.255544000 0.828607000 1.144847000
N 0.179113000 1.135060000 1.134448000
H 1.613947000 2.046135000 2.335547000
H 0.018306000 2.847896000 2.405481000
C -1.494779000 -0.530175000 1.634992000
H -1.167496000 -0.605956000 2.672863000
H -2.569046000 -0.726715000 1.604924000
H -0.962260000 -1.282602000 1.037683000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.393201D+02 0.000000D+00
3 0.720441D+00 0.804564D+02 0.000000D+00
4 0.140575D+03 -0.383715D+01 0.431063D+01 0.000000D+00
5 0.125304D+03 -0.615690D+01 0.318751D+01 -0.101590D+02 0.000000D+00
6 0.847440D+01 0.166277D+03 0.615798D+01 0.192687D+01 0.244372D+01
7 0.679524D+01 0.720396D+01 0.169577D+03 -0.228104D+01 -0.265949D+01
8 -0.382302D+00 0.114276D+01 0.155610D+01 0.354011D+01 0.112326D+02
9 0.109252D+02 0.893814D+00 -0.334450D+00 -0.744808D+00 -0.330079D+00
10 0.180051D+00 0.226148D+01 0.254721D+01 0.605780D+00 0.183518D+01
11 -0.298446D-01 0.340612D+00 0.861092D+00 0.535421D+01 -0.361116D+00
12 0.607028D+00 -0.243322D+00 0.591575D+00 -0.378535D+00 0.334547D+00
13 0.453858D+01 -0.128215D+00 -0.629168D-01 -0.564069D+00 0.412276D+00
14 0.564195D+00 0.303371D+01 -0.892582D+00 0.246888D+01 0.667744D+01
15 -0.179462D+00 0.365229D+00 0.912168D+01 -0.454841D+00 -0.487775D+00
16 0.692135D+00 -0.205423D+00 0.149081D+01 0.967087D-01 -0.308727D+00
17 -0.915258D-01 0.168834D+00 0.152358D+01 0.303910D+00 -0.321447D+00
6 7 8 9 10
6 0.000000D+00
7 0.385830D+01 0.000000D+00
8 -0.243212D+00 -0.250729D+00 0.000000D+00
9 0.524619D+00 -0.183230D+00 0.129281D+03 0.000000D+00
10 0.158624D+01 0.611662D+01 0.374016D+01 0.744049D+00 0.000000D+00
11 0.164902D+01 0.181790D+01 0.614387D+00 0.753550D+00 -0.295484D+01
12 -0.188183D+00 0.953672D+00 0.125405D+03 -0.128406D+02 0.567129D+01
13 -0.126671D+00 -0.855823D-01 0.124666D+03 -0.897406D+01 0.112344D+01
14 -0.211198D+01 0.174631D+01 -0.526818D+00 -0.148055D+00 0.113415D+01
15 0.527157D+00 -0.470196D-01 -0.540104D-01 0.196269D+00 0.101586D+01
16 -0.283678D+00 0.325311D+00 -0.404046D+00 -0.154671D+00 0.204160D+01
17 -0.253326D+00 -0.117485D+00 -0.296770D-01 -0.115023D+00 -0.172195D+00
11 12 13 14 15
11 0.000000D+00
12 0.324366D+01 0.000000D+00
13 0.371349D+00 -0.882528D+01 0.000000D+00
14 0.423230D+01 -0.335999D+00 -0.229489D+00 0.000000D+00
15 0.743077D+00 -0.152096D+00 -0.140764D+00 0.132348D+03 0.000000D+00
16 0.571023D+01 -0.150150D+00 -0.268426D+00 0.123443D+03 -0.128017D+02
17 0.987643D+00 -0.223139D+00 -0.194326D+00 0.128479D+03 -0.839010D+01
16 17
16 0.000000D+00
17 -0.915847D+01 0.000000D+00
/ 3 E1syn1Atom Abs. Rel.
1C 123.80 56.48
2C 69.39 108.87
3C 33.98 142.97
4H 28.26 3.59
5H 27.86 3.98
6H 26.63 5.17
7H 25.87 5.90
8C 146.65 34.48
9H 29.11 2.76
10N 116.27 -261.99
11N 152.37 -296.15
12H 29.32 2.56
13H 29.26 2.61
14C 146.85 34.28
15H 29.70 2.19
16H 29.26 2.61
17H 29.38 2.51 / 3 E1syn1
Energy = -306.055304758
C -0.584696000 0.131688000 -1.093706000
C 0.610578000 0.571358000 -0.282777000
C 0.184699000 0.970820000 0.916027000
H -0.602137000 0.534007000 -2.111765000
H -0.636860000 -0.974693000 -1.176512000
H 1.634205000 0.548993000 -0.626358000
H 0.771438000 1.300452000 1.762688000
C -3.006129000 0.223718000 -0.494017000
H -3.712611000 0.827793000 0.079968000
N -1.225406000 0.916721000 1.060927000
N -1.673221000 0.748367000 -0.325016000
H -3.271747000 0.315704000 -1.550158000
H -3.127271000 -0.836031000 -0.207298000
C -1.623491000 -0.144836000 2.009559000
H -1.175189000 0.097254000 2.975396000
H -2.706632000 -0.146082000 2.136596000
H -1.288184000 -1.149157000 1.712433000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.434670D+02 0.000000D+00
3 0.421531D+00 0.798278D+02 0.000000D+00
4 0.141315D+03 -0.504972D+01 0.443626D+01 0.000000D+00
5 0.120570D+03 -0.337826D+01 0.310556D+01 -0.100740D+02 0.000000D+00
6 0.891717D+01 0.164992D+03 0.587346D+01 0.292533D+01 0.162528D+01
7 0.518450D+01 0.818608D+01 0.172962D+03 -0.194680D+01 -0.292870D+01
8 0.185909D+00 0.417983D+01 0.216975D+01 -0.235894D+00 0.384025D+01
9 0.104652D+02 0.304496D+00 -0.382447D+00 -0.386400D+00 -0.913632D+00
10 -0.275601D+01 0.300843D+00 0.146608D+01 0.549257D+01 0.183281D+01
11 -0.370833D+00 0.241917D+01 0.182802D+01 0.569622D+01 0.108648D+00
12 0.373998D+00 -0.241518D+00 0.455275D-01 -0.231062D+00 0.777223D+00
13 0.327149D+01 -0.442285D+00 -0.248238D+00 -0.228486D-01 0.106251D+01
14 -0.136490D+01 0.328461D+01 -0.232304D+01 0.423175D+01 0.614425D+01
15 -0.170054D+00 -0.691423D-02 0.150619D+01 -0.404077D+00 -0.256820D+00
16 0.178565D+00 0.430868D+00 0.865922D+01 -0.452006D+00 -0.558835D+00
17 0.397978D+00 0.110828D+00 0.154222D+01 -0.522475D+00 0.619529D+00
6 7 8 9 10
6 0.000000D+00
7 0.389529D+01 0.000000D+00
8 0.453761D+00 0.266690D+00 0.000000D+00
9 0.445067D+00 -0.235238D-01 0.128731D+03 0.000000D+00
10 0.120652D+01 0.787007D+01 -0.761945D-01 0.231979D-01 0.000000D+00
11 0.244708D+01 0.332477D+01 0.213192D+01 0.320255D+00 -0.720174D+01
12 -0.188887D+00 0.100443D+01 0.126711D+03 -0.138492D+02 0.491751D+01
13 -0.244453D+00 -0.366574D+00 0.120149D+03 -0.778105D+01 0.132403D+01
14 -0.274377D+01 0.137233D+01 0.367118D+01 0.879377D+00 -0.452181D+01
15 -0.356179D+00 0.207720D+00 0.819842D+00 -0.214496D+00 0.253802D+01
16 0.216563D+00 -0.106107D+00 0.653252D+00 0.301018D+00 0.175444D+01
17 -0.476579D-01 -0.157724D+00 -0.726433D-02 -0.259978D-01 0.611739D+00
11 12 13 14 15
11 0.000000D+00
12 0.348650D+01 0.000000D+00
13 0.515603D+00 -0.990832D+01 0.000000D+00
14 -0.216736D+01 -0.733081D-01 -0.401854D-01 0.000000D+00
15 0.253752D+01 -0.408187D+00 -0.258544D+00 0.127046D+03 0.000000D+00
16 -0.251858D+00 -0.174137D+00 0.293627D+00 0.132588D+03 -0.133715D+02
17 0.184830D+01 -0.273885D+00 0.273704D+00 0.124282D+03 -0.107009D+02
16 17
16 0.000000D+00
17 -0.654139D+01 0.000000D+00
Atom Abs. Rel.
1C 119.08 61.03
2C 85.12 93.73
3C 41.85 135.40
4H 28.58 3.27
5H 27.85 3.99
6H 27.40 4.42
7H 25.95 5.83
8C 146.07 35.03
9H 30.46 1.45
10N 118.20 -263.82
11N 134.39 -279.14
12H 29.48 2.41
13H 29.08 2.79
14C 148.59 32.61
15H 29.07 2.80
16H 29.04 2.83
17H 28.98 2.89 / 3 E1syn2
Energy = -306.060517254
C -1.344099000 1.046287000 1.085865000
C -1.819882000 2.455919000 0.780296000
C -0.771288000 3.097181000 0.248841000
H -1.701469000 0.628119000 2.029122000
H -1.624050000 0.353442000 0.279986000
H -2.829229000 2.824954000 0.870010000
H -0.726930000 4.090861000 -0.176671000
C 0.604822000 1.509260000 2.477583000
H 0.342265000 0.678065000 3.134110000
N 0.358321000 2.274599000 0.195716000
N 0.138335000 1.166762000 1.118601000
H 1.692299000 1.597155000 2.480901000
H 0.165981000 2.435627000 2.875185000
C 1.704968000 2.785614000 0.077337000
H 2.380958000 1.951849000 -0.122091000
H 1.740825000 3.462756000 -0.778558000
H 2.065816000 3.330257000 0.962945000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.365539D+02 0.000000D+00
3 0.315124D+00 0.858662D+02 0.000000D+00
4 0.132589D+03 -0.352635D+01 0.509419D+01 0.000000D+00
5 0.136569D+03 -0.328452D+01 0.310755D+01 -0.124185D+02 0.000000D+00
6 0.817904D+01 0.170089D+03 0.776482D+01 0.244004D+01 0.184669D+01
7 0.699209D+01 0.700086D+01 0.167220D+03 -0.159824D+01 -0.320523D+01
8 -0.110479D+01 0.463771D+00 0.573659D+00 0.579791D+01 0.120060D+02
9 0.166394D+01 -0.180574D+00 -0.779545D-01 0.270616D+00 -0.460301D+00
10 0.127622D+01 0.542487D+01 0.352789D+01 0.206824D+01 0.191898D+01
11 -0.583616D+00 -0.652759D-01 -0.210716D+01 0.493472D+00 0.638655D+01
12 0.107722D+02 -0.195915D+00 -0.666312D-01 0.170396D+00 -0.472218D-01
13 0.310879D+01 0.978898D-01 0.468893D+00 -0.914107D-01 -0.109201D+01
14 0.218058D+01 0.295771D+01 0.177465D+01 0.946634D-01 0.180961D+00
15 -0.236188D+00 0.310452D+00 0.873387D+01 -0.215857D+00 -0.167993D+00
16 -0.106944D+00 -0.108569D+00 0.871942D+00 0.906065D+00 -0.399358D-01
17 -0.453379D+00 0.434127D+00 0.701218D+00 0.839009D-01 0.605235D+00
6 7 8 9 10
6 0.000000D+00
7 0.363606D+01 0.000000D+00
8 -0.418001D+00 -0.401362D+00 0.000000D+00
9 -0.203360D+00 0.384829D+00 0.127998D+03 0.000000D+00
10 0.258956D+01 0.432321D+01 -0.154463D+01 0.347591D+01 0.000000D+00
11 0.217703D+00 0.847791D+00 -0.414195D+01 0.316648D+01 -0.667757D+01
12 0.644234D-01 -0.241016D+00 0.129434D+03 -0.132233D+02 -0.586927D-01
13 0.700242D-01 0.332223D+00 0.123283D+03 -0.972527D+01 0.185359D+01
14 -0.112336D+00 0.162937D+01 0.213273D+01 0.520049D+00 0.572161D+01
15 0.241070D+00 -0.412024D+00 0.455094D+00 -0.219292D+00 -0.262534D+00
16 -0.408615D+00 0.329204D+00 -0.323786D+00 -0.451609D+00 0.199531D+01
17 -0.954589D+00 0.917825D-01 0.757029D-01 -0.289703D+00 -0.691345D+00
11 12 13 14 15
11 0.000000D+00
12 0.188204D+01 0.000000D+00
13 0.111830D+01 -0.775079D+01 0.000000D+00
14 0.558866D+00 0.461055D+00 0.502397D-01 0.000000D+00
15 0.440411D-01 0.201266D+00 0.100384D-01 0.130312D+03 0.000000D+00
16 0.449557D+01 -0.184898D+00 -0.302289D+00 0.126245D+03 -0.138617D+02
17 0.101076D+01 0.192087D+00 0.633339D-01 0.124110D+03 -0.832504D+01
16 17
16 0.000000D+00
17 -0.994600D+01 0.000000D+00
/ 4 E0axialAtom Abs. Rel.
1C 124.80 55.52
2C 140.12 40.76
3C 41.29 135.94
4H 28.27 3.58
5H 29.71 2.18
6H 29.08 2.79
7H 25.47 6.29
8H 27.17 4.64
9C 162.26 19.44
10N -130.04 -28.98
11N 86.52 -233.84
12H 31.27 0.67
13H 31.18 0.76
14H 30.76 1.16 / 4 E0axial
Energy = -266.780708249
C -0.738517000 -0.946100000 -0.191553000
C -1.086359000 0.050142000 0.939485000
C 0.297872000 0.502465000 1.341896000
H -1.419118000 -0.841287000 -1.038879000
H -1.651244000 -0.407356000 1.755914000
H -1.673053000 0.897755000 0.565121000
H 0.549978000 1.072121000 2.227274000
H 1.235724000 -1.140098000 -0.976387000
C -0.711078000 -2.404585000 0.275869000
N 1.203856000 0.193341000 0.493618000
N 0.605308000 -0.447622000 -0.589802000
H -1.710208000 -2.732937000 0.578327000
H -0.374482000 -3.065964000 -0.528258000
H -0.036358000 -2.529049000 1.127922000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.360429D+02 0.000000D+00
3 0.148656D+01 0.342299D+02 0.000000D+00
4 0.140724D+03 -0.977108D+00 0.439461D+01 0.000000D+00
5 -0.235919D+01 0.129187D+03 -0.357463D+01 0.109726D+01 0.000000D+00
6 -0.949968D+00 0.125142D+03 -0.647578D+01 0.995887D+01 -0.153440D+02
7 0.233104D+01 0.132533D+02 0.181023D+03 -0.869463D+00 0.195393D+01
8 0.192955D+01 0.389365D+01 0.982693D+01 -0.586379D+00 -0.334010D+00
9 0.324179D+02 0.210428D+00 0.243413D+00 0.154116D+01 0.749360D+01
10 -0.126345D+01 -0.164648D+01 0.254169D+01 0.104309D+01 0.146814D+01
11 -0.339628D+00 0.264457D+01 0.150520D+01 0.445915D+01 0.115173D+01
12 -0.164415D+01 0.115517D+01 -0.962346D-01 0.234886D+01 -0.504435D-01
13 -0.323167D+01 0.909727D+01 -0.229442D+00 0.337109D+01 0.632385D-01
14 -0.457440D+01 0.337521D+01 -0.978962D-01 0.116132D+02 -0.186052D+00
6 7 8 9 10
6 0.000000D+00
7 0.183521D+01 0.000000D+00
8 0.118906D+01 -0.142544D+01 0.000000D+00
9 0.973692D+01 -0.457075D+00 0.337346D+01 0.000000D+00
10 0.133712D+01 0.895226D+01 0.286606D+01 -0.658047D-01 0.000000D+00
11 0.169333D+01 0.472572D+01 0.540795D+02 -0.100649D+01 -0.737084D+01
12 -0.548423D+00 -0.244732D+00 -0.780176D+00 0.118576D+03 -0.765292D-02
13 0.243535D+00 0.202699D+00 0.220308D-01 0.119151D+03 -0.643953D-01
14 -0.649432D+00 -0.444955D-01 -0.134093D+00 0.121035D+03 0.831438D-01
11 12 13 14
11 0.000000D+00
12 0.184904D+01 0.000000D+00
13 0.434271D+00 -0.124975D+02 0.000000D+00
14 0.504096D+00 -0.116657D+02 -0.110362D+02 0.000000D+00
Atom Abs. Rel.
1C 121.22 58.97
2C 138.90 41.94
3C 37.33 139.76
4H 28.16 3.69
5H 29.42 2.46
6H 29.68 2.21
7H 25.33 6.43
8H 26.88 4.92
9C 163.12 18.61
10N -137.87 -21.58
11N 86.22 -233.56
12H 30.53 1.39
13H 30.57 1.34
14H 30.75 1.18 / 4 E0equatorial
Energy = -266.780977402
C -0.496373000 -0.921881000 0.049321000
C -0.949538000 0.156215000 1.055299000
C 0.383157000 0.786792000 1.388613000
H -0.270403000 -1.846120000 0.604979000
H -1.475436000 -0.250168000 1.920960000
H -1.610675000 0.892689000 0.577043000
H 0.578925000 1.478348000 2.198493000
H 1.466940000 -0.969459000 -0.777125000
C -1.469813000 -1.232365000 -1.079380000
N 1.307946000 0.492997000 0.554504000
N 0.767109000 -0.318249000 -0.443453000
H -1.041369000 -1.952615000 -1.782220000
H -2.394058000 -1.664129000 -0.684593000
H -1.715244000 -0.323075000 -1.633457000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.375207D+02 0.000000D+00
3 0.218481D+01 0.346820D+02 0.000000D+00
4 0.125201D+03 -0.182698D+01 0.563410D+00 0.000000D+00
5 -0.191103D+01 0.131484D+03 -0.348588D+01 0.917121D+01 0.000000D+00
6 -0.223363D+01 0.122127D+03 -0.655233D+01 0.128716D+02 -0.147427D+02
7 0.239476D+01 0.128237D+02 0.180675D+03 -0.944247D+00 0.185720D+01
8 0.178009D+01 0.511433D+01 0.941950D+01 0.441388D+01 -0.415696D+00
9 0.411007D+02 0.113244D+00 0.289017D+01 0.154463D+01 0.664070D+00
10 -0.135716D+01 -0.154485D+01 0.255655D+01 -0.155745D+00 0.142512D+01
11 0.219582D+00 0.347376D+01 0.130721D+01 -0.676507D+00 0.149530D+01
12 -0.413670D+01 0.926679D+01 0.337841D+00 0.335571D+01 -0.827496D+00
13 -0.142524D+01 0.808443D+00 -0.604255D+00 0.227115D+01 -0.129718D+00
14 -0.523659D+01 0.355112D+01 -0.269094D+00 0.104399D+02 -0.354596D+00
6 7 8 9 10
6 0.000000D+00
7 0.184620D+01 0.000000D+00
8 0.107486D+01 -0.156680D+01 0.000000D+00
9 0.757950D+01 -0.312042D+00 -0.453843D+00 0.000000D+00
10 0.131946D+01 0.876645D+01 0.274707D+01 0.395104D+00 0.000000D+00
11 0.947058D+00 0.429632D+01 0.536132D+02 0.437708D+01 -0.722970D+01
12 -0.169101D+00 0.994992D+00 -0.190445D-01 0.119156D+03 -0.127214D+00
13 -0.333284D+00 0.331376D+00 -0.467001D+00 0.117668D+03 -0.178524D+00
14 -0.368248D-01 -0.153387D+00 -0.287219D+00 0.122790D+03 -0.828818D-01
11 12 13 14
11 0.000000D+00
12 0.668904D+00 0.000000D+00
13 0.521516D+01 -0.125082D+02 0.000000D+00
14 0.830426D+00 -0.115818D+02 -0.112086D+02 0.000000D+00
/ 5a E4Atom Abs. Rel.
1C 108.09 71.61
2C 164.32 17.46
3C 98.73 80.63
4H 26.83 4.98
5H 26.97 4.84
6H 29.34 2.54
7H 29.19 2.68
8H 26.17 5.62
9H 25.82 5.96
10N -365.54 193.80
11N -74.47 -81.55
12H 19.50 12.09 / 5a E4
Energy = -227.794735487
C -1.205457000 -0.523720000 -0.047254000
C 0.331696000 -0.524842000 -0.133290000
C 0.703708000 0.971838000 -0.005061000
H -1.723224000 -0.965897000 -0.900298000
H -1.620680000 -0.943255000 0.872530000
H 0.669395000 -0.930540000 -1.085463000
H 0.774057000 -1.116936000 0.665204000
H 1.207674000 1.253100000 0.928090000
H 1.320182000 1.378847000 -0.812841000
N -0.544933000 1.726953000 -0.014557000
N -1.493034000 0.941618000 -0.038517000
H -2.440663000 1.334335000 -0.036591000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.337955D+02 0.000000D+00
3 -0.534608D+00 0.297669D+02 0.000000D+00
4 0.148320D+03 -0.161832D+01 0.130769D+01 0.000000D+00
5 0.146103D+03 -0.153901D+01 -0.623654D+00 -0.185740D+02 0.000000D+00
6 -0.253152D+01 0.136680D+03 -0.273544D+01 0.120641D+02 0.785867D+01
7 -0.140804D+01 0.138241D+03 -0.195545D+01 0.415349D+01 0.114127D+02
8 -0.883702D+00 -0.269230D+00 0.142021D+03 0.814315D+01 0.659686D+01
9 0.740483D+00 0.222556D+00 0.146274D+03 0.314505D+01 0.803204D+01
10 -0.240294D+01 -0.741002D+00 -0.717589D+01 0.136700D+01 0.139680D+01
11 -0.725332D+00 0.140722D+01 0.853437D-01 -0.540055D+00 -0.970880D+00
12 0.987340D+01 0.238207D+01 0.134438D+02 0.136423D+01 0.146100D+01
6 7 8 9 10
6 0.000000D+00
7 -0.128589D+02 0.000000D+00
8 0.585869D+01 0.100539D+02 0.000000D+00
9 0.101108D+02 0.279284D+01 -0.278585D+02 0.000000D+00
10 0.525399D-01 0.589153D+00 0.298233D+00 0.870857D+00 0.000000D+00
11 0.674424D+00 0.178471D+01 0.351226D+01 0.385875D+01 -0.602049D+01
12 -0.339697D+00 -0.248744D+00 -0.512021D+01 -0.434173D+01 0.576712D+01
11 12
11 0.000000D+00
12 0.700821D+02 0.000000D+00
Atom Abs. Rel.
1C 135.60 45.11
2C 139.85 41.02
3C 1.73 174.03
4H 27.98 3.86
5H 28.24 3.61
6H 28.17 3.67
7H 28.11 3.73
8H 23.36 8.34
9H 24.91 6.83
10N -96.89 -60.34
11N 124.48 -269.76
12H 24.68 7.06 / 6a E0
Energy = -227.805637727
C -0.497983000 1.129687000 0.052664000
C 1.000581000 0.795990000 -0.041226000
C 1.005983000 -0.701457000 0.020300000
H -0.869682000 1.748589000 -0.760592000
H -0.777027000 1.571071000 1.006866000
H 1.458632000 1.134442000 -0.975270000
H 1.582511000 1.226061000 0.777005000
H 1.905566000 -1.309142000 0.050817000
H -1.669484000 -0.390554000 -0.912949000
N -0.112012000 -1.307450000 0.023640000
N -1.154960000 -0.248864000 -0.038081000
H -1.813199000 -0.431592000 0.724781000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.347126D+02 0.000000D+00
3 -0.616529D+00 0.310781D+02 0.000000D+00
4 0.147879D+03 -0.137542D+01 0.280682D+01 0.000000D+00
5 0.146632D+03 -0.217935D+01 0.697274D+00 -0.109622D+02 0.000000D+00
6 -0.144347D+01 0.134263D+03 -0.558814D+01 0.101738D+02 0.710745D+01
7 -0.416484D+00 0.137310D+03 -0.515633D+01 0.326998D+01 0.103149D+02
8 0.365742D+01 0.121802D+02 0.187483D+03 -0.841474D+00 -0.714205D+00
9 -0.937776D+00 -0.435249D+00 0.279216D+01 0.795142D+01 0.600005D+01
10 -0.316531D+00 -0.173498D+01 -0.137165D+01 -0.283211D+00 -0.298183D+00
11 0.100959D+00 0.273284D+01 -0.100348D+01 0.107286D+01 0.669385D+00
12 -0.987281D+00 0.114526D+01 0.393943D+01 0.255189D+01 0.838124D+01
6 7 8 9 10
6 0.000000D+00
7 -0.197716D+02 0.000000D+00
8 0.156684D+01 0.196345D+01 0.000000D+00
9 0.113441D+01 0.234211D+01 -0.276236D+01 0.000000D+00
10 0.128388D+01 0.134731D+01 0.128443D+02 0.135766D+01 0.000000D+00
11 0.191327D+00 0.164016D+01 0.102628D+02 0.552768D+02 -0.718700D+01
12 0.203564D+01 -0.214438D+00 -0.244345D+01 -0.135021D+02 0.169080D+01
11 12
11 0.000000D+00
12 0.564748D+02 0.000000D+00
Atom Abs. Rel.
1C 133.75 46.90
2C 145.17 35.90
3C 16.04 160.25
4H 28.01 3.83
5H 27.43 4.39
6H 28.13 3.72
7H 28.22 3.62
8H 23.93 7.79
9H 26.27 5.52
10N 12.96 -164.26
11N 109.11 -255.22
12H 22.60 9.08 / 6b E0
Energy = -227.804820562
C -0.707141000 1.770785000 -0.523557000
C 0.470420000 1.562310000 0.462803000
C 0.027782000 0.359797000 1.226078000
H -1.405761000 2.526520000 -0.154476000
H -0.381043000 2.035054000 -1.526472000
H 0.670655000 2.419584000 1.107118000
H 1.409094000 1.315971000 -0.050600000
H 0.476489000 -0.099975000 2.097234000
H -2.367754000 0.424619000 -0.661973000
N -0.979544000 -0.178325000 0.635533000
N -1.356529000 0.428200000 -0.555326000
H -1.417483000 -1.061170000 0.893716000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.319106D+02 0.000000D+00
3 -0.167996D+01 0.365175D+02 0.000000D+00
4 0.137490D+03 -0.341367D+01 0.944668D+00 0.000000D+00
5 0.152614D+03 -0.235610D+01 0.504662D+01 -0.967320D+01 0.000000D+00
6 -0.176893D+01 0.141544D+03 -0.569345D+01 0.122016D+02 0.239444D+01
7 -0.287714D+01 0.132436D+03 -0.794606D+01 0.158465D+02 0.136192D+02
8 0.405985D+01 0.701528D+01 0.194520D+03 -0.119075D+01 -0.113134D+01
9 0.303083D+00 0.433169D+01 0.638631D+01 0.558637D+01 -0.342667D+00
10 0.621933D+00 0.120272D+01 0.149904D+02 -0.453596D+00 0.384102D+01
11 0.538623D+00 -0.429160D+00 0.408131D+01 -0.130918D+01 0.501745D+01
12 0.508773D+01 0.685692D+01 0.316109D+01 -0.736145D-01 0.739210D-01
6 7 8 9 10
6 0.000000D+00
7 -0.230006D+02 0.000000D+00
8 0.297539D+01 0.318599D+01 0.000000D+00
9 -0.467444D+00 0.351278D+01 -0.187742D+01 0.000000D+00
10 0.293688D+01 0.222047D+01 0.304340D+01 0.342413D+00 0.000000D+00
11 0.155749D+01 0.322756D+01 0.819209D+00 0.535936D+02 -0.415901D+01
12 -0.259370D+01 -0.341014D+01 0.459189D+01 0.193654D+01 0.698054D+02
11 12
11 0.000000D+00
12 0.401568D+01 0.000000D+00
/ 7a E1Atom Abs. Rel.
1C 120.92 59.25
2C 77.45 101.11
3C 42.76 134.53
4H 27.17 4.64
5H 27.12 4.69
6H 26.16 5.62
7H 25.10 6.65
8H 26.11 5.67
9H 25.34 6.42
10N 113.53 -259.40
11N 159.16 -302.57
12H 25.89 5.89 / 7a E1
Energy = -227.786046833
C 0.320233000 2.129619000 -0.121704000
C -0.728529000 1.609919000 -1.066277000
C -1.604883000 0.871929000 -0.395810000
H 1.355997000 2.020572000 -0.442394000
H 0.139868000 3.158956000 0.200250000
H -0.777368000 1.887325000 -2.107183000
H -2.515682000 0.401849000 -0.737333000
H -1.418248000 -0.131762000 1.421460000
H 0.219873000 1.714793000 1.980381000
N -1.307150000 0.786397000 0.996787000
N 0.083689000 1.220588000 1.094981000
H 0.730642000 0.422638000 1.056685000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.393085D+02 0.000000D+00
3 -0.167028D+01 0.842661D+02 0.000000D+00
4 0.150418D+03 -0.340729D+01 0.513970D+01 0.000000D+00
5 0.146736D+03 -0.521624D+01 0.348294D+01 -0.122952D+02 0.000000D+00
6 0.129800D+02 0.186436D+03 0.718031D+01 0.227460D+01 0.180835D+01
7 0.816580D+01 0.689684D+01 0.190745D+03 -0.241934D+01 -0.350227D+01
8 0.311831D+01 0.558033D+01 -0.997335D+00 -0.610558D+00 0.213866D+01
9 -0.111785D+01 0.314721D+01 0.465425D+01 0.457128D+00 0.664595D+01
10 0.127590D+01 0.182368D+01 0.548015D+00 0.213457D+00 0.109805D+01
11 0.111185D+01 0.122998D+01 0.769294D+00 0.389537D+00 0.152103D+01
12 -0.252619D+01 0.131519D+00 -0.890291D+00 0.806103D+01 0.105118D+02
6 7 8 9 10
6 0.000000D+00
7 0.455119D+01 0.000000D+00
8 -0.155099D+01 0.186238D+01 0.000000D+00
9 -0.183989D+00 -0.465157D+00 -0.576386D+00 0.000000D+00
10 0.268837D+01 0.818669D+01 0.519168D+02 0.285706D+01 0.000000D+00
11 0.301027D+01 0.461886D+01 -0.797649D-01 0.588219D+02 -0.410325D+01
12 -0.925934D+00 -0.615614D+00 0.545979D+01 -0.864908D+01 0.506859D-01
11 12
11 0.000000D+00
12 0.507452D+02 0.000000D+00
/ 7b E1Atom Abs. Rel.
1C 123.04 57.21
2C 37.79 139.31
3C 57.92 119.92
4H 27.25 4.56
5H 27.28 4.54
6H 24.65 7.09
7H 25.49 6.28
8H 24.94 6.81
9H 27.39 4.43
10N 142.79 -287.08
11N 142.14 -286.47
12H 25.12 6.63 / 7b E1
Energy = -227.780838173
C -0.771853000 3.253708000 1.697195000
C -0.516664000 1.840436000 2.140207000
C 0.063293000 1.129410000 1.191453000
H -1.806919000 3.570191000 1.840669000
H -0.125319000 3.955798000 2.231912000
H -0.745946000 1.470774000 3.130277000
H 0.433602000 0.116296000 1.148295000
H 1.258739000 2.208322000 -0.156735000
H -1.286626000 3.230129000 -0.314799000
N 0.263990000 1.995796000 -0.010111000
N -0.437776000 3.260888000 0.243778000
H -0.075496000 1.563324000 -0.876224000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.348827D+02 0.000000D+00
3 -0.684545D+00 0.896090D+02 0.000000D+00
4 0.141388D+03 -0.549054D+01 0.619403D+01 0.000000D+00
5 0.147427D+03 -0.382940D+01 0.435547D+01 -0.165002D+02 0.000000D+00
6 0.858974D+01 0.177284D+03 0.116916D+02 0.276364D+01 0.189097D+01
7 0.674672D+01 0.858488D+01 0.205434D+03 -0.308294D+01 -0.382621D+01
8 -0.717808D+00 0.189123D+01 -0.282352D+01 0.403479D+01 0.492407D+01
9 -0.199463D+01 -0.440942D+00 -0.751161D+00 0.812537D+01 0.810095D+01
10 0.594986D+00 0.291193D+01 0.916011D+00 0.210398D+01 0.196491D+00
11 -0.139248D+01 -0.813642D+00 -0.296002D+00 0.327766D+00 0.619472D+01
12 0.154814D+01 0.420905D+01 -0.314382D+01 -0.190027D+00 0.341915D+01
6 7 8 9 10
6 0.000000D+00
7 0.353692D+01 0.000000D+00
8 -0.266466D+01 0.993899D+00 0.000000D+00
9 -0.532465D+00 -0.514879D+00 0.692743D+01 0.000000D+00
10 0.543519D+01 0.613320D+01 0.581503D+02 -0.108107D+00 0.000000D+00
11 0.146556D+01 0.305634D+00 0.371033D+01 0.462470D+02 -0.452173D+01
12 -0.171305D+01 0.137700D+01 -0.130928D+02 0.833330D+01 0.534832D+02
11 12
11 0.000000D+00
12 0.520094D+00 0.000000D+00
/ 8a E0Atom Abs. Rel.
1C 120.18 59.96
2C 133.75 46.90
3C 0.98 174.76
4H 27.57 4.26
5H 28.12 3.72
6H 28.66 3.20
7H 23.49 8.22
8H 25.42 6.34
9C 162.88 18.85
10N -95.11 -62.03
11N 108.73 -254.86
12H 30.17 1.73
13H 30.00 1.90
14H 30.42 1.49
15H 24.71 7.03 / 8a E0
Energy = -267.138143733
C 0.923728000 0.728763000 -0.178168000
C -0.557891000 1.116339000 0.013211000
C -1.243654000 -0.204218000 0.171563000
H 1.560870000 1.168936000 0.587946000
H -0.727691000 1.735602000 0.899198000
H -0.959150000 1.666570000 -0.842127000
H -2.319659000 -0.331589000 0.245431000
H 1.319359000 -1.342945000 -0.627989000
C 1.484218000 0.974936000 -1.570518000
N -0.522748000 -1.251044000 0.229773000
N 0.879721000 -0.790545000 0.115176000
H 2.512427000 0.616461000 -1.661701000
H 1.496050000 2.048632000 -1.767376000
H 0.868078000 0.501012000 -2.340354000
H 1.348900000 -1.042378000 0.990472000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.354222D+02 0.000000D+00
3 -0.598980D+00 0.316930D+02 0.000000D+00
4 0.147447D+03 -0.502413D+00 0.235918D+01 0.000000D+00
5 -0.929098D+00 0.133364D+03 -0.559292D+01 0.918972D+01 0.000000D+00
6 -0.759246D+00 0.134801D+03 -0.507854D+01 0.302064D+01 -0.198837D+02
7 0.372206D+01 0.113987D+02 0.185786D+03 -0.807532D+00 0.156775D+01
8 -0.712890D+00 0.711176D+00 0.432403D+01 0.262909D+01 0.206001D+01
9 0.345763D+02 0.616978D+00 0.339520D+00 -0.129043D+01 0.428312D+01
10 -0.350312D+00 -0.158919D+01 -0.118505D+01 -0.223643D+00 0.132848D+01
11 -0.821303D+00 0.320899D+01 -0.792541D+00 0.176145D+01 0.370896D+00
12 -0.416984D+01 0.952381D+01 -0.372973D-01 0.375872D+01 -0.198304D+00
13 0.258893D+00 0.108159D+01 -0.341834D+00 0.252032D+01 -0.470553D+00
14 -0.537497D+01 0.353384D+01 -0.210409D+00 0.123134D+02 -0.437148D+00
15 -0.426938D+00 -0.242852D+00 0.280543D+01 0.675240D+01 0.122457D+01
6 7 8 9 10
6 0.000000D+00
7 0.197157D+01 0.000000D+00
8 -0.101341D+00 -0.236140D+01 0.000000D+00
9 0.618601D+01 -0.243216D+00 0.336063D+01 0.000000D+00
10 0.137185D+01 0.125582D+02 0.171650D+01 -0.131141D+00 0.000000D+00
11 0.118322D+01 0.958153D+01 0.553012D+02 0.355052D+00 -0.704862D+01
12 0.138024D+00 0.596150D+00 -0.146964D-01 0.124543D+03 -0.266558D-01
13 -0.701448D-01 0.156690D+00 -0.914993D+00 0.127384D+03 -0.770087D-01
14 -0.595300D-01 -0.147585D+00 0.800827D-01 0.123586D+03 0.180562D-01
15 0.226160D+01 -0.281961D+01 -0.134001D+02 0.293777D+01 0.131666D+01
11 12 13 14 15
11 0.000000D+00
12 0.686710D+00 0.000000D+00
13 0.609036D+01 -0.148592D+02 0.000000D+00
14 0.149678D+01 -0.104568D+02 -0.142584D+02 0.000000D+00
15 0.546822D+02 -0.471770D+00 0.525047D+00 -0.522692D+00 0.000000D+00
/ 8b E0axialAtom Abs. Rel.
1C 122.36 57.87
2C 139.35 41.51
3C 18.26 158.12
4H 27.24 4.57
5H 28.14 3.71
6H 28.55 3.30
7H 24.07 7.65
8H 26.72 5.08
9C 162.12 19.58
10N 16.29 -167.41
11N 94.39 -241.29
12H 30.41 1.50
13H 30.49 1.42
14H 30.45 1.46
15H 22.70 8.98 / 8b E0axial
Energy = -267.136402193
C 0.951654000 0.675777000 -0.189079000
C -0.523565000 1.103865000 0.073109000
C -1.259344000 -0.187267000 -0.006684000
H 1.622791000 1.144524000 0.528457000
H -0.663779000 1.520126000 1.078997000
H -0.899987000 1.844302000 -0.636185000
H -2.326148000 -0.369658000 -0.006984000
H 1.511815000 -1.383370000 -0.426199000
C 1.420685000 0.932720000 -1.617719000
N -0.419138000 -1.161047000 0.000231000
N 0.908807000 -0.791097000 0.141152000
H 2.436405000 0.559086000 -1.768414000
H 1.437330000 2.007745000 -1.812656000
H 0.761468000 0.464572000 -2.354986000
H -0.658728000 -2.150464000 0.033768000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.315016D+02 0.000000D+00
3 -0.176368D+01 0.370702D+02 0.000000D+00
4 0.152309D+03 -0.134045D+01 0.432449D+01 0.000000D+00
5 -0.218848D+01 0.132864D+03 -0.796311D+01 0.125758D+02 0.000000D+00
6 -0.190762D+01 0.138966D+03 -0.547633D+01 0.234303D+01 -0.230599D+02
7 0.407349D+01 0.651435D+01 0.193429D+03 -0.110131D+01 0.312648D+01
8 0.202784D+00 0.355332D+01 0.674063D+01 -0.228318D+00 0.360839D+01
9 0.326785D+02 -0.165394D+00 0.262869D+00 0.935358D-01 0.825028D+01
10 0.496515D+00 0.122092D+01 0.147533D+02 0.332292D+01 0.221700D+01
11 -0.270225D+00 -0.324343D+00 0.410593D+01 0.526975D+01 0.350503D+01
12 -0.347100D+01 0.108097D+02 -0.154905D+00 0.341401D+01 -0.312721D+00
13 -0.747526D+00 0.152221D+01 0.225264D+00 0.245252D+01 -0.229137D+00
14 -0.492612D+01 0.342959D+01 -0.135800D+00 0.122720D+02 -0.754547D+00
15 0.481944D+01 0.672190D+01 0.304886D+01 0.182346D+00 -0.353722D+01
6 7 8 9 10
6 0.000000D+00
7 0.305655D+01 0.000000D+00
8 -0.359783D+00 -0.180461D+01 0.000000D+00
9 0.680839D+01 -0.380656D+00 0.310816D+01 0.000000D+00
10 0.310081D+01 0.300139D+01 0.310677D+00 -0.209857D+00 0.000000D+00
11 0.138541D+01 0.784171D+00 0.526233D+02 -0.112793D+01 -0.430184D+01
12 -0.112297D+00 0.211172D+00 0.746481D-01 0.124548D+03 -0.105475D+00
13 0.838507D-01 -0.559413D+00 -0.100864D+01 0.124994D+03 -0.119577D+00
14 -0.256050D+00 -0.301821D-01 -0.103381D+00 0.121294D+03 -0.390017D-01
15 -0.250642D+01 0.462676D+01 0.206441D+01 0.392820D-01 0.693631D+02
11 12 13 14 15
11 0.000000D+00
12 0.809003D+00 0.000000D+00
13 0.364672D+01 -0.145987D+02 0.000000D+00
14 0.865889D+00 -0.110882D+02 -0.130110D+02 0.000000D+00
15 0.376656D+01 -0.241095D+00 0.315571D+00 -0.671784D-01 0.000000D+00
/ 8b E0equatorialAtom Abs. Rel.
1C 119.03 61.07
2C 138.85 41.99
3C 15.54 160.74
4H 27.34 4.48
5H 28.20 3.64
6H 28.70 3.16
7H 24.00 7.72
8H 26.27 5.51
9C 164.55 17.24
10N 12.95 -164.25
11N 96.61 -243.40
12H 30.01 1.89
13H 30.07 1.83
14H 30.31 1.60
15H 22.64 9.04 / 8b E0equatorial
Energy = -267.136415537
C -0.497111000 -0.930417000 0.008108000
C -0.938844000 0.142980000 1.042187000
C 0.324912000 0.888214000 1.298701000
H -0.215036000 -1.845312000 0.542056000
H -1.378265000 -0.270985000 1.950763000
H -1.670579000 0.845415000 0.617777000
H 0.531960000 1.657649000 2.031491000
H 1.482989000 -0.968031000 -0.825309000
C -1.511455000 -1.244546000 -1.079078000
N 1.199506000 0.565115000 0.412361000
N 0.750033000 -0.313832000 -0.561644000
H -1.110758000 -1.969683000 -1.790086000
H -2.407122000 -1.681295000 -0.631761000
H -1.792204000 -0.341743000 -1.624854000
H 2.116064000 0.995405000 0.300480000
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.329563D+02 0.000000D+00
3 -0.138455D+01 0.368109D+02 0.000000D+00
4 0.136437D+03 -0.246698D+01 0.968793D+00 0.000000D+00
5 -0.153394D+01 0.141406D+03 -0.546271D+01 0.109620D+02 0.000000D+00
6 -0.312901D+01 0.129926D+03 -0.789006D+01 0.152281D+02 -0.226776D+02
7 0.407169D+01 0.622789D+01 0.192910D+03 -0.116236D+01 0.295328D+01
8 0.290445D+00 0.465224D+01 0.642441D+01 0.488132D+01 -0.456707D+00
9 0.387724D+02 0.234041D+00 0.214591D+01 -0.269328D+00 0.968417D+00
10 0.514077D+00 0.952585D+00 0.146059D+02 -0.411850D+00 0.298626D+01
11 0.981819D-01 0.207109D+00 0.381490D+01 -0.115084D+01 0.162401D+01
12 -0.437779D+01 0.117235D+02 0.742196D+00 0.355512D+01 -0.907419D+00
13 -0.261001D+00 0.142722D+01 -0.343011D+00 0.219161D+01 -0.128706D+00
14 -0.581323D+01 0.370179D+01 -0.318384D+00 0.105500D+02 -0.412075D+00
15 0.461020D+01 0.645693D+01 0.276756D+01 -0.102629D+00 -0.250311D+01
6 7 8 9 10
6 0.000000D+00
7 0.317302D+01 0.000000D+00
8 0.344741D+01 -0.193633D+01 0.000000D+00
9 0.712697D+01 -0.326370D+00 -0.528897D-01 0.000000D+00
10 0.228204D+01 0.280390D+01 0.297579D+00 0.125745D+01 0.000000D+00
11 0.278252D+01 0.440071D+00 0.524327D+02 0.393492D+01 -0.427487D+01
12 -0.243004D+00 0.925108D+00 -0.861655D-01 0.124976D+03 -0.205908D+00
13 -0.386328D+00 0.841472D-01 -0.526807D+00 0.123206D+03 0.554645D+00
14 -0.747965D-01 -0.132192D+00 -0.353554D+00 0.126457D+03 -0.131026D+00
15 -0.331832D+01 0.475632D+01 0.204207D+01 -0.369384D-01 0.693389D+02
11 12 13 14 15
11 0.000000D+00
12 0.903896D+00 0.000000D+00
13 0.771758D+01 -0.142520D+02 0.000000D+00
14 0.110201D+01 -0.119561D+02 -0.123017D+02 0.000000D+00
15 0.369346D+01 -0.216967D+00 0.826874D+00 -0.220553D+00 0.000000D+00