PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1D88_B3P r
1025 1D88_B3P (Torsion angle) (Geo)
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REF: 6-31G(d) basis set using the B3LYP Density Functional
PM7
1D88_B3P (Torsion angle)
<> <><> <><><C-C-C-C> GR=B3LYP GWT=3
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.47494947 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.39329608 +1 99.3023309 +1 0.0000000 +0 2 1 0
C 1.40230403 +1 104.2064653 +1 39.0751360 +1 3 2 1
C 1.48006034 +1 116.5761214 +1 178.7037308 +1 2 1 3
H 2.13971801 +1 146.8776606 +1 -171.1808059 +1 1 2 3
H 2.13746062 +1 146.8070639 +1 -8.6051474 +1 5 2 1
H 1.09261497 +1 116.4099643 +1 -178.1212093 +1 1 2 6
H 1.09432560 +1 115.7191558 +1 -178.4859042 +1 5 2 7
N 1.29009534 +1 127.7219235 +1 179.9384801 +1 2 1 5
C 1.40614019 +1 134.4213861 +1 -162.5675344 +1 3 2 4
C 1.38582662 +1 120.4638509 +1 -164.2292729 +1 4 3 2
C 1.38370716 +1 120.3926084 +1 158.1645805 +1 11 3 2
H 1.09071210 +1 119.9291216 +1 -178.1273093 +1 4 3 12
H 1.09218448 +1 119.1588889 +1 -179.3181733 +1 11 3 13
C 1.41151598 +1 120.7036146 +1 -0.1110495 +1 12 4 3
H 1.08657300 +1 118.7566878 +1 -179.0764025 +1 12 4 16
H 1.08647351 +1 118.7723091 +1 -179.1641847 +1 13 11 3
N 1.40101556 +1 120.6147529 +1 -174.4579127 +1 16 12 4
C 1.47216987 +1 117.1167229 +1 -162.9821384 +1 19 16 12
C 1.47236584 +1 117.0550224 +1 138.5867842 +1 19 16 20
H 1.10595690 +1 109.2328058 +1 -65.5821502 +1 20 19 16
H 1.10287934 +1 110.2516931 +1 -116.6317780 +1 20 19 22
H 1.10213501 +1 113.3409319 +1 -121.6461617 +1 20 19 23
H 1.10594248 +1 109.2608804 +1 65.5246614 +1 21 19 16
H 1.10282076 +1 110.2619195 +1 116.6627342 +1 21 19 25
H 1.10209593 +1 113.3115815 +1 121.6659630 +1 21 19 26
C 2.18526276 +1 69.3078079 +1 0.2494787 +1 6 1 2
C 1.08973127 +1 31.4987821 +1 0.3262022 +1 6 1 28
C 1.08954148 +1 31.6319584 +1 1.2446439 +1 7 5 2
O 1.20888149 +1 94.8112168 +1 174.1166732 +1 28 6 1