WebMO Job Summary

72092: 4-CzIPN, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C56H32N6
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -2481.77948902 Hartree
Dipole Moment 3.8551 Debye
Server class (72883)
CPU time 1356.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0539464 0.00179945821
b 0.0441076 0.00147127117
c 0.0324680 0.00108301590

Partial Charges

Atom Symbol Charge
1 C 0.266620  
2 C 0.224314  
3 C 0.155622  
4 C 0.215613  
5 C 0.155622  
6 C 0.224314  
7 N -0.778705  
8 C 0.323203  
9 C 0.071626  
10 C 0.067034  
11 C 0.321968  
12 C -0.156460  
13 C -0.143753  
14 C -0.140059  
15 C -0.194371  
16 H 0.134683  
17 H 0.129588  
18 H 0.134114  
19 H 0.132687  
20 C -0.193787  
21 C -0.140251  
22 C -0.141587  
23 C -0.171965  
24 H 0.135202  
25 H 0.132472  
26 H 0.130563  
27 H 0.136059  
28 C 0.274921  
29 N -0.464295  
30 N -0.794236  
31 C 0.320820  
32 C 0.069096  
33 C 0.069096  
34 C 0.320820  
35 C -0.163484  
36 C -0.140080  
37 C -0.139506  
38 C -0.193754  
39 H 0.135743  
40 H 0.129993  
41 H 0.130771  
42 H 0.131982  
43 C -0.193754  
44 C -0.139506  
45 C -0.140080  
46 C -0.163484  
47 H 0.131982  
48 H 0.130771  
49 H 0.129993  
50 H 0.135743  
51 C 0.274921  
52 N -0.464295  
53 N -0.778705  
54 C 0.321968  
55 C 0.067034  
56 C 0.071626  
57 C 0.323203  
58 C -0.171965  
59 C -0.141587  
60 C -0.140251  
61 C -0.193787  
62 H 0.136059  
63 H 0.130563  
64 H 0.132472  
65 H 0.135202  
66 C -0.194371  
67 C -0.140059  
68 C -0.143753  
69 C -0.156460  
70 H 0.132687  
71 H 0.134114  
72 H 0.129588  
73 H 0.134683  
74 N -0.763411  
75 C 0.331363  
76 C 0.068280  
77 C 0.068280  
78 C 0.331363  
79 C -0.168789  
80 C -0.145105  
81 C -0.141831  
82 C -0.194082  
83 H 0.134227  
84 H 0.128857  
85 H 0.133476  
86 H 0.130908  
87 C -0.194082  
88 C -0.141831  
89 C -0.145105  
90 C -0.168789  
91 H 0.130908  
92 H 0.133476  
93 H 0.128857  
94 H 0.134227  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.40337
2 - 2 - -14.40337
3 - 2 - -14.4018
4 - 2 - -14.4004
5 - 2 - -14.35095
6 - 2 - -14.35095
7 - 2 - -10.29412
8 - 2 - -10.2941
9 - 2 - -10.2932
10 - 2 - -10.28739
11 - 2 - -10.2724
12 - 2 - -10.27239
13 - 2 - -10.24315
14 - 2 - -10.24315
15 - 2 - -10.23779
16 - 2 - -10.23779
17 - 2 - -10.23625
18 - 2 - -10.23625
19 - 2 - -10.23608
20 - 2 - -10.23608
21 - 2 - -10.23533
22 - 2 - -10.23532
23 - 2 - -10.20117
24 - 2 - -10.20117
25 - 2 - -10.19845
26 - 2 - -10.19845
27 - 2 - -10.19823
28 - 2 - -10.19823
29 - 2 - -10.19784
30 - 2 - -10.19784
31 - 2 - -10.19756
32 - 2 - -10.19756
33 - 2 - -10.19747
34 - 2 - -10.19743
35 - 2 - -10.19743
36 - 2 - -10.19712
37 - 2 - -10.19699
38 - 2 - -10.19699
39 - 2 - -10.1968
40 - 2 - -10.1968
41 - 2 - -10.1963
42 - 2 - -10.19608
43 - 2 - -10.19606
44 - 2 - -10.19594
45 - 2 - -10.19561
46 - 2 - -10.19561
47 - 2 - -10.19532
48 - 2 - -10.19532
49 - 2 - -10.19446
50 - 2 - -10.19446
51 - 2 - -10.19423
52 - 2 - -10.19422
53 - 2 - -10.19421
54 - 2 - -10.19421
55 - 2 - -10.19083
56 - 2 - -10.19083
57 - 2 - -10.18987
58 - 2 - -10.18987
59 - 2 - -10.18912
60 - 2 - -10.18912
61 - 2 - -10.18785
62 - 2 - -10.18785
63 - 2 - -1.02487
64 - 2 - -1.0103
65 - 2 - -1.00888
66 - 2 - -0.995
67 - 2 - -0.92769
68 - 2 - -0.91805
69 - 2 - -0.90578
70 - 2 - -0.87322
71 - 2 - -0.87085
72 - 2 - -0.85674
73 - 2 - -0.85362
74 - 2 - -0.85299
75 - 2 - -0.85198
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675 - 0 - 1.78588
676 - 0 - 1.79271
677 - 0 - 1.79293
678 - 0 - 1.80236
679 - 0 - 1.80445
680 - 0 - 1.80581
681 - 0 - 1.80983
682 - 0 - 1.81206
683 - 0 - 1.81583
684 - 0 - 1.81839
685 - 0 - 1.81985
686 - 0 - 1.82377
687 - 0 - 1.82538
688 - 0 - 1.83354
689 - 0 - 1.838
690 - 0 - 1.84444
691 - 0 - 1.84612
692 - 0 - 1.85134
693 - 0 - 1.85357
694 - 0 - 1.86225
695 - 0 - 1.86313
696 - 0 - 1.87031
697 - 0 - 1.87478
698 - 0 - 1.88137
699 - 0 - 1.88769
700 - 0 - 1.8965
701 - 0 - 1.90097
702 - 0 - 1.90889
703 - 0 - 1.91258
704 - 0 - 1.91697
705 - 0 - 1.92021
706 - 0 - 1.92092
707 - 0 - 1.92232
708 - 0 - 1.93072
709 - 0 - 1.93189
710 - 0 - 1.93873
711 - 0 - 1.93915
712 - 0 - 1.94325
713 - 0 - 1.94593
714 - 0 - 1.9486
715 - 0 - 1.94989
716 - 0 - 1.95256
717 - 0 - 1.95391
718 - 0 - 1.95411
719 - 0 - 1.9575
720 - 0 - 1.95871
721 - 0 - 1.96192
722 - 0 - 1.96889
723 - 0 - 1.97161
724 - 0 - 1.97621
725 - 0 - 1.97983
726 - 0 - 1.9859
727 - 0 - 1.99234
728 - 0 - 1.99902
729 - 0 - 1.99927
730 - 0 - 2.00253
731 - 0 - 2.01495
732 - 0 - 2.01774
733 - 0 - 2.02215
734 - 0 - 2.02327
735 - 0 - 2.02491
736 - 0 - 2.02727
737 - 0 - 2.02831
738 - 0 - 2.03943
739 - 0 - 2.05542
740 - 0 - 2.06039
741 - 0 - 2.06133
742 - 0 - 2.06776
743 - 0 - 2.06866
744 - 0 - 2.07126
745 - 0 - 2.07529
746 - 0 - 2.0778
747 - 0 - 2.08059
748 - 0 - 2.0849
749 - 0 - 2.09315
750 - 0 - 2.10219
751 - 0 - 2.10491
752 - 0 - 2.10914
753 - 0 - 2.10941
754 - 0 - 2.11445
755 - 0 - 2.11557
756 - 0 - 2.11895
757 - 0 - 2.12237
758 - 0 - 2.13511
759 - 0 - 2.14196
760 - 0 - 2.14686
761 - 0 - 2.15453
762 - 0 - 2.15756
763 - 0 - 2.15984
764 - 0 - 2.16122
765 - 0 - 2.1671
766 - 0 - 2.17924
767 - 0 - 2.18141
768 - 0 - 2.18475
769 - 0 - 2.19477
770 - 0 - 2.19482
771 - 0 - 2.19868
772 - 0 - 2.20679
773 - 0 - 2.20802
774 - 0 - 2.21112
775 - 0 - 2.21187
776 - 0 - 2.21359
777 - 0 - 2.21961
778 - 0 - 2.21982
779 - 0 - 2.22786
780 - 0 - 2.23955
781 - 0 - 2.24293
782 - 0 - 2.24471
783 - 0 - 2.24758
784 - 0 - 2.24835
785 - 0 - 2.25033
786 - 0 - 2.25657
787 - 0 - 2.25675
788 - 0 - 2.26025
789 - 0 - 2.262
790 - 0 - 2.26253
791 - 0 - 2.26512
792 - 0 - 2.26815
793 - 0 - 2.2737
794 - 0 - 2.27484
795 - 0 - 2.28025
796 - 0 - 2.28369
797 - 0 - 2.28392
798 - 0 - 2.29005
799 - 0 - 2.29933
800 - 0 - 2.30213
801 - 0 - 2.3038
802 - 0 - 2.31411
803 - 0 - 2.31458
804 - 0 - 2.31884
805 - 0 - 2.32883
806 - 0 - 2.33731
807 - 0 - 2.35106
808 - 0 - 2.35323
809 - 0 - 2.35616
810 - 0 - 2.36412
811 - 0 - 2.36484
812 - 0 - 2.37021
813 - 0 - 2.37677
814 - 0 - 2.37756
815 - 0 - 2.39044
816 - 0 - 2.40818
817 - 0 - 2.415
818 - 0 - 2.44056
819 - 0 - 2.44231
820 - 0 - 2.44699
821 - 0 - 2.45505
822 - 0 - 2.47534
823 - 0 - 2.47626
824 - 0 - 2.50251
825 - 0 - 2.50362
826 - 0 - 2.50961
827 - 0 - 2.51775
828 - 0 - 2.51817
829 - 0 - 2.52442
830 - 0 - 2.52574
831 - 0 - 2.53265
832 - 0 - 2.5399
833 - 0 - 2.54266
834 - 0 - 2.5607
835 - 0 - 2.56615
836 - 0 - 2.56837
837 - 0 - 2.56915
838 - 0 - 2.57547
839 - 0 - 2.58188
840 - 0 - 2.59616
841 - 0 - 2.60383
842 - 0 - 2.6081
843 - 0 - 2.61143
844 - 0 - 2.62012
845 - 0 - 2.64035
846 - 0 - 2.64511
847 - 0 - 2.64941
848 - 0 - 2.65555
849 - 0 - 2.65703
850 - 0 - 2.65926
851 - 0 - 2.66003
852 - 0 - 2.66392
853 - 0 - 2.66504
854 - 0 - 2.67094
855 - 0 - 2.6718
856 - 0 - 2.67323
857 - 0 - 2.67474
858 - 0 - 2.68817
859 - 0 - 2.69261
860 - 0 - 2.69334
861 - 0 - 2.69422
862 - 0 - 2.69746
863 - 0 - 2.69773
864 - 0 - 2.69822
865 - 0 - 2.69924
866 - 0 - 2.70225
867 - 0 - 2.70322
868 - 0 - 2.70839
869 - 0 - 2.71562
870 - 0 - 2.71963
871 - 0 - 2.7253
872 - 0 - 2.72565
873 - 0 - 2.72649
874 - 0 - 2.72952
875 - 0 - 2.73508
876 - 0 - 2.75401
877 - 0 - 2.75648
878 - 0 - 2.77012
879 - 0 - 2.7828
880 - 0 - 2.79629
881 - 0 - 2.79635
882 - 0 - 2.8006
883 - 0 - 2.80271
884 - 0 - 2.82289
885 - 0 - 2.82784
886 - 0 - 2.83136
887 - 0 - 2.83329
888 - 0 - 2.83422
889 - 0 - 2.83959
890 - 0 - 2.85287
891 - 0 - 2.85487
892 - 0 - 2.86567
893 - 0 - 2.87014
894 - 0 - 2.87825
895 - 0 - 2.89678
896 - 0 - 2.9012
897 - 0 - 2.91181
898 - 0 - 2.92063
899 - 0 - 2.92515
900 - 0 - 2.94726
901 - 0 - 2.94757
902 - 0 - 2.95878
903 - 0 - 2.98239
904 - 0 - 2.98997
905 - 0 - 2.99787
906 - 0 - 3.00784
907 - 0 - 3.01592
908 - 0 - 3.03294
909 - 0 - 3.03642
910 - 0 - 3.07425
911 - 0 - 3.09043
912 - 0 - 3.09678
913 - 0 - 3.21368
914 - 0 - 3.22672
915 - 0 - 3.23477
916 - 0 - 3.23734
917 - 0 - 3.26517
918 - 0 - 3.28723
919 - 0 - 3.30981
920 - 0 - 3.31855
921 - 0 - 3.32008
922 - 0 - 3.33492
923 - 0 - 3.35395
924 - 0 - 3.37446
925 - 0 - 3.3775
926 - 0 - 3.38218
927 - 0 - 3.38376
928 - 0 - 3.51624
929 - 0 - 3.5182
930 - 0 - 3.51895
931 - 0 - 3.52567
932 - 0 - 3.52792
933 - 0 - 4.06126
934 - 0 - 4.0677
935 - 0 - 4.07448
936 - 0 - 4.08109
937 - 0 - 4.08206
938 - 0 - 4.09069
939 - 0 - 4.09166
940 - 0 - 4.09445
941 - 0 - 4.09502
942 - 0 - 4.09994
943 - 0 - 4.1019
944 - 0 - 4.10263
945 - 0 - 4.10327
946 - 0 - 4.10682
947 - 0 - 4.12744
948 - 0 - 4.13786
949 - 0 - 4.1473
950 - 0 - 4.15201
951 - 0 - 4.15392
952 - 0 - 4.16065
953 - 0 - 4.17249
954 - 0 - 4.17903
955 - 0 - 4.18256
956 - 0 - 4.18989
957 - 0 - 4.19542
958 - 0 - 4.21302
959 - 0 - 4.22504
960 - 0 - 4.26974
961 - 0 - 4.28261
962 - 0 - 4.28709
963 - 0 - 4.30643
964 - 0 - 4.31763
965 - 0 - 4.32495
966 - 0 - 4.34403
967 - 0 - 4.35652
968 - 0 - 4.36554
969 - 0 - 4.37667
970 - 0 - 4.38722
971 - 0 - 4.40796
972 - 0 - 4.43181
973 - 0 - 4.43923
974 - 0 - 4.44495
975 - 0 - 4.44837
976 - 0 - 4.45003
977 - 0 - 4.45102
978 - 0 - 4.45743
979 - 0 - 4.45946
980 - 0 - 4.46229
981 - 0 - 4.57949
982 - 0 - 4.58101
983 - 0 - 4.62379
984 - 0 - 4.68052
985 - 0 - 4.71674
986 - 0 - 4.73558
987 - 0 - 4.74957
988 - 0 - 4.75328
989 - 0 - 4.84023
990 - 0 - 4.84518
991 - 0 - 4.8481
992 - 0 - 4.86901
993 - 0 - 4.88663
994 - 0 - 5.01712
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.15794  
2 C 0.22116  
3 C -0.15572  
4 C 0.24434  
5 C -0.15572  
6 C 0.22116  
7 N -0.40910  
8 C 0.18701  
9 C -0.07100  
10 C -0.07272  
11 C 0.18660  
12 C -0.26034  
13 C -0.21825  
14 C -0.24832  
15 C -0.20129  
16 H 0.23872  
17 H 0.23875  
18 H 0.24063  
19 H 0.24042  
20 C -0.19765  
21 C -0.24910  
22 C -0.21845  
23 C -0.27418  
24 H 0.23599  
25 H 0.23987  
26 H 0.23940  
27 H 0.23943  
28 C 0.26313  
29 N -0.25010  
30 N -0.41487  
31 C 0.18902  
32 C -0.07324  
33 C -0.07324  
34 C 0.18902  
35 C -0.26548  
36 C -0.21888  
37 C -0.24975  
38 C -0.19853  
39 H 0.23934  
40 H 0.23913  
41 H 0.23886  
42 H 0.23436  
43 C -0.19853  
44 C -0.24975  
45 C -0.21888  
46 C -0.26548  
47 H 0.23436  
48 H 0.23886  
49 H 0.23913  
50 H 0.23934  
51 C 0.26313  
52 N -0.25010  
53 N -0.40910  
54 C 0.18660  
55 C -0.07272  
56 C -0.07100  
57 C 0.18701  
58 C -0.27418  
59 C -0.21845  
60 C -0.24910  
61 C -0.19765  
62 H 0.23943  
63 H 0.23940  
64 H 0.23987  
65 H 0.23599  
66 C -0.20129  
67 C -0.24832  
68 C -0.21825  
69 C -0.26034  
70 H 0.24042  
71 H 0.24063  
72 H 0.23875  
73 H 0.23872  
74 N -0.40665  
75 C 0.18767  
76 C -0.07259  
77 C -0.07259  
78 C 0.18767  
79 C -0.27238  
80 C -0.21885  
81 C -0.25056  
82 C -0.19983  
83 H 0.23843  
84 H 0.23846  
85 H 0.24039  
86 H 0.23917  
87 C -0.19983  
88 C -0.25056  
89 C -0.21885  
90 C -0.27238  
91 H 0.23917  
92 H 0.24039  
93 H 0.23846  
94 H 0.23843  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998863535 - -10.140063282
2 C1 Val(2S) 0.822429106 - -0.170305159
3 C1 Ryd(3S) 0.001353596 - 1.133643763
4 C1 Ryd(4S) 0.000090256 - 4.226033795
5 C1 Val(2p) 1.055556524 - -0.109747286
6 C1 Ryd(3p) 0.003093572 - 0.945449871
7 C1 Val(2p) 1.052476206 - -0.158408484
8 C1 Ryd(3p) 0.004390493 - 0.816483414
9 C1 Val(2p) 0.894372820 - -0.052450372
10 C1 Ryd(3p) 0.005328862 - 1.225681454
11 C1 Ryd(3d) 0.000479827 - 2.120303197
12 C1 Ryd(3d) 0.001597086 - 2.406057775
13 C1 Ryd(3d) 0.000613534 - 2.145302957
14 C1 Ryd(3d) 0.000441922 - 2.202472155
15 C1 Ryd(3d) 0.000973267 - 2.452473000
16 C2 Cor(1S) 1.998921155 - -10.146340238
17 C2 Val(2S) 0.816377454 - -0.167742815
18 C2 Ryd(3S) 0.001324846 - 1.129173210
19 C2 Ryd(4S) 0.000091143 - 4.194145171
20 C2 Val(2p) 0.935292113 - -0.075893024
21 C2 Ryd(3p) 0.004980003 - 1.117515550
22 C2 Val(2p) 0.992076714 - -0.153315214
23 C2 Ryd(3p) 0.003997749 - 0.803732660
24 C2 Val(2p) 1.017298958 - -0.089079016
25 C2 Ryd(3p) 0.004277995 - 1.043593049
26 C2 Ryd(3d) 0.000591889 - 2.219987693
27 C2 Ryd(3d) 0.000971565 - 2.397995027
28 C2 Ryd(3d) 0.000784119 - 1.994968076
29 C2 Ryd(3d) 0.000869666 - 2.243283988
30 C2 Ryd(3d) 0.000980424 - 2.462642291
31 C3 Cor(1S) 1.998709800 - -10.116793773
32 C3 Val(2S) 0.881014674 - -0.176230740
33 C3 Ryd(3S) 0.001164874 - 1.268864579
34 C3 Ryd(4S) 0.000116524 - 3.887278873
35 C3 Val(2p) 1.086214848 - -0.113959041
36 C3 Ryd(3p) 0.004322913 - 1.267313250
37 C3 Val(2p) 1.076111584 - -0.161234910
38 C3 Ryd(3p) 0.001495621 - 0.781638569
39 C3 Val(2p) 1.100552471 - -0.112602045
40 C3 Ryd(3p) 0.003038706 - 1.159332416
41 C3 Ryd(3d) 0.000476625 - 2.072593390
42 C3 Ryd(3d) 0.000759057 - 2.468799289
43 C3 Ryd(3d) 0.000588859 - 1.962339409
44 C3 Ryd(3d) 0.000520239 - 2.267589085
45 C3 Ryd(3d) 0.000631490 - 2.474774242
46 C4 Cor(1S) 1.998919679 - -10.143478333
47 C4 Val(2S) 0.803676121 - -0.155306182
48 C4 Ryd(3S) 0.001193173 - 1.153013416
49 C4 Ryd(4S) 0.000085787 - 4.150670816
50 C4 Val(2p) 1.043801667 - -0.101955928
51 C4 Ryd(3p) 0.003598019 - 0.907817593
52 C4 Val(2p) 0.997940221 - -0.156456642
53 C4 Ryd(3p) 0.004320441 - 0.783839126
54 C4 Val(2p) 0.891962311 - -0.051124099
55 C4 Ryd(3p) 0.005963211 - 1.245284430
56 C4 Ryd(3d) 0.000596075 - 2.105740402
57 C4 Ryd(3d) 0.001608737 - 2.414788987
58 C4 Ryd(3d) 0.000561177 - 2.135019520
59 C4 Ryd(3d) 0.000441068 - 2.221152917
60 C4 Ryd(3d) 0.000993698 - 2.457406904
61 C5 Cor(1S) 1.998709800 - -10.116793773
62 C5 Val(2S) 0.881014674 - -0.176230740
63 C5 Ryd(3S) 0.001164874 - 1.268864579
64 C5 Ryd(4S) 0.000116524 - 3.887278873
65 C5 Val(2p) 1.086214848 - -0.113959041
66 C5 Ryd(3p) 0.004322913 - 1.267313250
67 C5 Val(2p) 1.076111584 - -0.161234910
68 C5 Ryd(3p) 0.001495621 - 0.781638569
69 C5 Val(2p) 1.100552471 - -0.112602045
70 C5 Ryd(3p) 0.003038706 - 1.159332416
71 C5 Ryd(3d) 0.000476625 - 2.072593390
72 C5 Ryd(3d) 0.000759057 - 2.468799289
73 C5 Ryd(3d) 0.000588859 - 1.962339409
74 C5 Ryd(3d) 0.000520239 - 2.267589085
75 C5 Ryd(3d) 0.000631490 - 2.474774242
76 C6 Cor(1S) 1.998921155 - -10.146340238
77 C6 Val(2S) 0.816377454 - -0.167742815
78 C6 Ryd(3S) 0.001324846 - 1.129173210
79 C6 Ryd(4S) 0.000091143 - 4.194145171
80 C6 Val(2p) 0.935292113 - -0.075893024
81 C6 Ryd(3p) 0.004980003 - 1.117515550
82 C6 Val(2p) 0.992076714 - -0.153315214
83 C6 Ryd(3p) 0.003997749 - 0.803732660
84 C6 Val(2p) 1.017298958 - -0.089079016
85 C6 Ryd(3p) 0.004277995 - 1.043593049
86 C6 Ryd(3d) 0.000591889 - 2.219987693
87 C6 Ryd(3d) 0.000971565 - 2.397995027
88 C6 Ryd(3d) 0.000784119 - 1.994968076
89 C6 Ryd(3d) 0.000869666 - 2.243283988
90 C6 Ryd(3d) 0.000980424 - 2.462642291
91 N7 Cor(1S) 1.999213797 - -14.218195272
92 N7 Val(2S) 1.142849069 - -0.492355452
93 N7 Ryd(3S) 0.000488824 - 1.918255595
94 N7 Ryd(4S) 0.000026864 - 4.028423128
95 N7 Val(2p) 1.393943036 - -0.265984280
96 N7 Ryd(3p) 0.002379300 - 1.422994328
97 N7 Val(2p) 1.330073088 - -0.257759903
98 N7 Ryd(3p) 0.001340997 - 1.271649199
99 N7 Val(2p) 1.531936129 - -0.266401247
100 N7 Ryd(3p) 0.003567946 - 1.171405988
101 N7 Ryd(3d) 0.000766539 - 2.429635179
102 N7 Ryd(3d) 0.000672803 - 2.504680736
103 N7 Ryd(3d) 0.000651885 - 2.201566826
104 N7 Ryd(3d) 0.000645144 - 2.365494780
105 N7 Ryd(3d) 0.000549404 - 2.200610683
106 C8 Cor(1S) 1.998958546 - -10.089078130
107 C8 Val(2S) 0.821720265 - -0.122324225
108 C8 Ryd(3S) 0.001387695 - 1.103562921
109 C8 Ryd(4S) 0.000077761 - 4.190151533
110 C8 Val(2p) 1.015333034 - -0.070407264
111 C8 Ryd(3p) 0.004740743 - 0.998962689
112 C8 Val(2p) 0.908787837 - -0.029077390
113 C8 Ryd(3p) 0.003986372 - 1.147252797
114 C8 Val(2p) 1.050917575 - -0.098000349
115 C8 Ryd(3p) 0.002770341 - 0.877990337
116 C8 Ryd(3d) 0.000990859 - 2.295431789
117 C8 Ryd(3d) 0.000609318 - 2.366640430
118 C8 Ryd(3d) 0.000995646 - 2.271433178
119 C8 Ryd(3d) 0.001004595 - 2.389440208
120 C8 Ryd(3d) 0.000713868 - 2.077304520
121 C9 Cor(1S) 1.998969342 - -10.040250733
122 C9 Val(2S) 0.853902060 - -0.111364913
123 C9 Ryd(3S) 0.000685907 - 1.186152281
124 C9 Ryd(4S) 0.000076242 - 4.083370661
125 C9 Val(2p) 1.063168887 - -0.064546735
126 C9 Ryd(3p) 0.004595858 - 1.041088853
127 C9 Val(2p) 1.093171044 - -0.044093167
128 C9 Ryd(3p) 0.004050103 - 1.285080483
129 C9 Val(2p) 1.046816631 - -0.077848511
130 C9 Ryd(3p) 0.002634649 - 0.883960869
131 C9 Ryd(3d) 0.000583720 - 2.309631447
132 C9 Ryd(3d) 0.000480570 - 2.359286928
133 C9 Ryd(3d) 0.000621376 - 2.204944160
134 C9 Ryd(3d) 0.000746513 - 2.418282761
135 C9 Ryd(3d) 0.000497368 - 2.099164662
136 C10 Cor(1S) 1.998978163 - -10.039914481
137 C10 Val(2S) 0.854654852 - -0.111198537
138 C10 Ryd(3S) 0.000684443 - 1.188471276
139 C10 Ryd(4S) 0.000075784 - 4.083024120
140 C10 Val(2p) 1.079989938 - -0.063601542
141 C10 Ryd(3p) 0.004148601 - 1.083072409
142 C10 Val(2p) 1.058538064 - -0.040484954
143 C10 Ryd(3p) 0.004972824 - 1.212109041
144 C10 Val(2p) 1.065769313 - -0.080246088
145 C10 Ryd(3p) 0.001977325 - 0.916254744
146 C10 Ryd(3d) 0.000695028 - 2.385083628
147 C10 Ryd(3d) 0.000464374 - 2.357755625
148 C10 Ryd(3d) 0.000620358 - 2.256299067
149 C10 Ryd(3d) 0.000563877 - 2.301287396
150 C10 Ryd(3d) 0.000585985 - 2.092415122
151 C11 Cor(1S) 1.998955108 - -10.087772143
152 C11 Val(2S) 0.822223795 - -0.120272618
153 C11 Ryd(3S) 0.001375148 - 1.060653354
154 C11 Ryd(4S) 0.000077975 - 4.148518408
155 C11 Val(2p) 0.956446421 - -0.057565817
156 C11 Ryd(3p) 0.004605016 - 1.013997596
157 C11 Val(2p) 1.055772413 - -0.049420236
158 C11 Ryd(3p) 0.004732781 - 1.150425948
159 C11 Val(2p) 0.962453691 - -0.080913813
160 C11 Ryd(3p) 0.002463487 - 0.831577776
161 C11 Ryd(3d) 0.001105783 - 2.404406315
162 C11 Ryd(3d) 0.000604088 - 2.259029330
163 C11 Ryd(3d) 0.000859630 - 2.231999071
164 C11 Ryd(3d) 0.000722063 - 2.366670564
165 C11 Ryd(3d) 0.001000848 - 2.134052176
166 C12 Cor(1S) 1.999000398 - -10.045832835
167 C12 Val(2S) 0.945313380 - -0.161383207
168 C12 Ryd(3S) 0.000847701 - 1.306255596
169 C12 Ryd(4S) 0.000042642 - 3.963887104
170 C12 Val(2p) 1.142046853 - -0.074587822
171 C12 Ryd(3p) 0.003353337 - 1.027895554
172 C12 Val(2p) 1.093778844 - -0.046884305
173 C12 Ryd(3p) 0.004162348 - 0.845377056
174 C12 Val(2p) 1.067299913 - -0.089768830
175 C12 Ryd(3p) 0.001732507 - 0.738538720
176 C12 Ryd(3d) 0.000678077 - 2.265115356
177 C12 Ryd(3d) 0.000471772 - 2.258953165
178 C12 Ryd(3d) 0.000506153 - 2.142187479
179 C12 Ryd(3d) 0.000606917 - 2.265566767
180 C12 Ryd(3d) 0.000500360 - 2.045920643
181 C13 Cor(1S) 1.999120457 - -10.048499423
182 C13 Val(2S) 0.959154861 - -0.169402343
183 C13 Ryd(3S) 0.000551751 - 1.291862658
184 C13 Ryd(4S) 0.000033695 - 3.936636466
185 C13 Val(2p) 1.038314441 - -0.051553322
186 C13 Ryd(3p) 0.003324592 - 0.685161097
187 C13 Val(2p) 1.184081783 - -0.056503778
188 C13 Ryd(3p) 0.005128519 - 1.107448752
189 C13 Val(2p) 1.023664675 - -0.078821194
190 C13 Ryd(3p) 0.002028898 - 0.680671690
191 C13 Ryd(3d) 0.000520501 - 2.226087522
192 C13 Ryd(3d) 0.000443167 - 2.321059383
193 C13 Ryd(3d) 0.000473337 - 2.021163852
194 C13 Ryd(3d) 0.000821385 - 2.207378095
195 C13 Ryd(3d) 0.000588182 - 2.034254452
196 C14 Cor(1S) 1.999114350 - -10.043368237
197 C14 Val(2S) 0.959256637 - -0.166676508
198 C14 Ryd(3S) 0.000528342 - 1.313826401
199 C14 Ryd(4S) 0.000028201 - 3.916386273
200 C14 Val(2p) 1.117330528 - -0.061585889
201 C14 Ryd(3p) 0.003835856 - 0.902058558
202 C14 Val(2p) 1.077550156 - -0.038246301
203 C14 Ryd(3p) 0.004306620 - 0.765873955
204 C14 Val(2p) 1.081373961 - -0.083669770
205 C14 Ryd(3p) 0.002224963 - 0.799276699
206 C14 Ryd(3d) 0.000624055 - 2.275148949
207 C14 Ryd(3d) 0.000611230 - 2.169913712
208 C14 Ryd(3d) 0.000603502 - 2.108967739
209 C14 Ryd(3d) 0.000589347 - 2.266000368
210 C14 Ryd(3d) 0.000347027 - 1.998146366
211 C15 Cor(1S) 1.999033457 - -10.045046406
212 C15 Val(2S) 0.946366667 - -0.155407585
213 C15 Ryd(3S) 0.000671820 - 1.348858047
214 C15 Ryd(4S) 0.000050003 - 3.857411181
215 C15 Val(2p) 1.115115758 - -0.059791569
216 C15 Ryd(3p) 0.003647738 - 0.927869646
217 C15 Val(2p) 1.104816972 - -0.047077916
218 C15 Ryd(3p) 0.003456973 - 0.880153039
219 C15 Val(2p) 1.023508990 - -0.077558191
220 C15 Ryd(3p) 0.001806365 - 0.687696733
221 C15 Ryd(3d) 0.000828067 - 2.235710177
222 C15 Ryd(3d) 0.000466789 - 2.248322912
223 C15 Ryd(3d) 0.000523235 - 2.137424614
224 C15 Ryd(3d) 0.000493235 - 2.262825329
225 C15 Ryd(3d) 0.000503864 - 2.057958610
226 H16 Val(1S) 0.760396325 - 0.090893399
227 H16 Ryd(2S) 0.000880059 - 0.574445801
228 H17 Val(1S) 0.760498449 - 0.097724245
229 H17 Ryd(2S) 0.000756240 - 0.567300068
230 H18 Val(1S) 0.758576924 - 0.097227347
231 H18 Ryd(2S) 0.000789551 - 0.567604605
232 H19 Val(1S) 0.758372211 - 0.087847860
233 H19 Ryd(2S) 0.001203647 - 0.709325679
234 C20 Cor(1S) 1.999034216 - -10.046762244
235 C20 Val(2S) 0.946609801 - -0.156882270
236 C20 Ryd(3S) 0.000667527 - 1.348008136
237 C20 Ryd(4S) 0.000050870 - 3.857534641
238 C20 Val(2p) 1.132484416 - -0.068151940
239 C20 Ryd(3p) 0.003593960 - 0.988391661
240 C20 Val(2p) 1.048589789 - -0.034508671
241 C20 Ryd(3p) 0.003372836 - 0.702986583
242 C20 Val(2p) 1.058490372 - -0.085345238
243 C20 Ryd(3p) 0.001931614 - 0.801827988
244 C20 Ryd(3d) 0.000604597 - 2.279447237
245 C20 Ryd(3d) 0.000640845 - 2.194113018
246 C20 Ryd(3d) 0.000511650 - 2.188620792
247 C20 Ryd(3d) 0.000649211 - 2.263485531
248 C20 Ryd(3d) 0.000416132 - 2.009825479
249 C21 Cor(1S) 1.999114606 - -10.045121155
250 C21 Val(2S) 0.959025957 - -0.168360584
251 C21 Ryd(3S) 0.000532843 - 1.308946737
252 C21 Ryd(4S) 0.000027860 - 3.918080722
253 C21 Val(2p) 1.083193547 - -0.059059543
254 C21 Ryd(3p) 0.003615991 - 0.792106548
255 C21 Val(2p) 1.158234908 - -0.052859242
256 C21 Ryd(3p) 0.004609692 - 1.017051153
257 C21 Val(2p) 1.035808337 - -0.076885847
258 C21 Ryd(3p) 0.002171758 - 0.653543732
259 C21 Ryd(3d) 0.000754003 - 2.199660489
260 C21 Ryd(3d) 0.000404174 - 2.293855305
261 C21 Ryd(3d) 0.000436076 - 2.099777213
262 C21 Ryd(3d) 0.000584599 - 2.187288179
263 C21 Ryd(3d) 0.000590289 - 2.029197556
264 C22 Cor(1S) 1.999116241 - -10.051386921
265 C22 Val(2S) 0.958036446 - -0.171947033
266 C22 Ryd(3S) 0.000581876 - 1.281737854
267 C22 Ryd(4S) 0.000032535 - 3.943441790
268 C22 Val(2p) 1.056461979 - -0.058814434
269 C22 Ryd(3p) 0.003543893 - 0.723813794
270 C22 Val(2p) 1.136287818 - -0.053406790
271 C22 Ryd(3p) 0.004642733 - 0.972429821
272 C22 Val(2p) 1.054509991 - -0.084557207
273 C22 Ryd(3p) 0.002390806 - 0.763414751
274 C22 Ryd(3d) 0.000588151 - 2.254368356
275 C22 Ryd(3d) 0.000493427 - 2.267142097
276 C22 Ryd(3d) 0.000691608 - 2.057870592
277 C22 Ryd(3d) 0.000668425 - 2.220772820
278 C22 Ryd(3d) 0.000404947 - 1.996938051
279 C23 Cor(1S) 1.998992124 - -10.050288279
280 C23 Val(2S) 0.944098295 - -0.166360296
281 C23 Ryd(3S) 0.000876178 - 1.290678400
282 C23 Ryd(4S) 0.000044982 - 4.007729067
283 C23 Val(2p) 1.159066037 - -0.081392099
284 C23 Ryd(3p) 0.003108316 - 1.045833594
285 C23 Val(2p) 1.064504236 - -0.055278019
286 C23 Ryd(3p) 0.003743183 - 0.741777251
287 C23 Val(2p) 1.094899036 - -0.092971991
288 C23 Ryd(3p) 0.002093790 - 0.818155266
289 C23 Ryd(3d) 0.000538191 - 2.296977480
290 C23 Ryd(3d) 0.000607642 - 2.217493104
291 C23 Ryd(3d) 0.000576875 - 2.181484936
292 C23 Ryd(3d) 0.000646586 - 2.249638238
293 C23 Ryd(3d) 0.000381670 - 2.028029728
294 H24 Val(1S) 0.763026736 - 0.077055494
295 H24 Ryd(2S) 0.000987927 - 0.716154431
296 H25 Val(1S) 0.759378827 - 0.092771749
297 H25 Ryd(2S) 0.000751886 - 0.562858795
298 H26 Val(1S) 0.759848947 - 0.096502520
299 H26 Ryd(2S) 0.000749905 - 0.565737696
300 H27 Val(1S) 0.759695254 - 0.090228588
301 H27 Ryd(2S) 0.000877628 - 0.573533769
302 C28 Cor(1S) 1.999381309 - -10.107418048
303 C28 Val(2S) 0.822270812 - -0.135973257
304 C28 Ryd(3S) 0.007930898 - 1.268159335
305 C28 Ryd(4S) 0.000267462 - 3.610851450
306 C28 Val(2p) 0.977606593 - 0.009029166
307 C28 Ryd(3p) 0.014234256 - 0.772253161
308 C28 Val(2p) 0.950515420 - -0.104633586
309 C28 Ryd(3p) 0.001327143 - 0.679666623
310 C28 Val(2p) 0.953308945 - -0.064913091
311 C28 Ryd(3p) 0.007728264 - 0.761319898
312 C28 Ryd(3d) 0.000642968 - 2.282754373
313 C28 Ryd(3d) 0.000506307 - 2.811952731
314 C28 Ryd(3d) 0.000281785 - 1.956317864
315 C28 Ryd(3d) 0.000454094 - 2.475367639
316 C28 Ryd(3d) 0.000410067 - 2.226889710
317 N29 Cor(1S) 1.999643282 - -14.087821403
318 N29 Val(2S) 1.591472077 - -0.588319557
319 N29 Ryd(3S) 0.003990245 - 1.939070182
320 N29 Ryd(4S) 0.000012096 - 4.125690514
321 N29 Val(2p) 1.384514820 - -0.175404324
322 N29 Ryd(3p) 0.001734252 - 0.798723815
323 N29 Val(2p) 1.078541034 - -0.150059495
324 N29 Ryd(3p) 0.000551052 - 0.802246095
325 N29 Val(2p) 1.175502692 - -0.157839642
326 N29 Ryd(3p) 0.000851890 - 0.814092709
327 N29 Ryd(3d) 0.002987357 - 1.882387457
328 N29 Ryd(3d) 0.003792136 - 2.243737224
329 N29 Ryd(3d) 0.001180155 - 1.790868490
330 N29 Ryd(3d) 0.002918097 - 2.073006006
331 N29 Ryd(3d) 0.002405642 - 1.872461411
332 N30 Cor(1S) 1.999212025 - -14.215022795
333 N30 Val(2S) 1.141633728 - -0.489871290
334 N30 Ryd(3S) 0.000477997 - 1.886509016
335 N30 Ryd(4S) 0.000023200 - 4.085143104
336 N30 Val(2p) 1.670097614 - -0.267390145
337 N30 Ryd(3p) 0.004241448 - 0.977197584
338 N30 Val(2p) 1.308180303 - -0.255447873
339 N30 Ryd(3p) 0.001244000 - 1.265281294
340 N30 Val(2p) 1.284870503 - -0.262077061
341 N30 Ryd(3p) 0.001624913 - 1.609622336
342 N30 Ryd(3d) 0.000709652 - 1.904378938
343 N30 Ryd(3d) 0.000411394 - 2.144915693
344 N30 Ryd(3d) 0.000756075 - 2.630458064
345 N30 Ryd(3d) 0.000559479 - 2.407780514
346 N30 Ryd(3d) 0.000831277 - 2.609256205
347 C31 Cor(1S) 1.998965833 - -10.086730375
348 C31 Val(2S) 0.822200365 - -0.119357945
349 C31 Ryd(3S) 0.001385263 - 1.054690661
350 C31 Ryd(4S) 0.000074942 - 4.138898862
351 C31 Val(2p) 1.017144292 - -0.114536897
352 C31 Ryd(3p) 0.001115203 - 0.689577195
353 C31 Val(2p) 0.978326583 - -0.029510572
354 C31 Ryd(3p) 0.004354839 - 1.177498666
355 C31 Val(2p) 0.977039142 - -0.042113128
356 C31 Ryd(3p) 0.006053656 - 1.091935820
357 C31 Ryd(3d) 0.001166915 - 1.988918364
358 C31 Ryd(3d) 0.000840997 - 1.913942012
359 C31 Ryd(3d) 0.001187884 - 2.487638508
360 C31 Ryd(3d) 0.000550464 - 2.504425026
361 C31 Ryd(3d) 0.000571144 - 2.480895532
362 C32 Cor(1S) 1.998978211 - -10.038645042
363 C32 Val(2S) 0.854939133 - -0.109962903
364 C32 Ryd(3S) 0.000676335 - 1.189733117
365 C32 Ryd(4S) 0.000075422 - 4.084183570
366 C32 Val(2p) 1.045553764 - -0.096612599
367 C32 Ryd(3p) 0.000604043 - 0.711440624
368 C32 Val(2p) 1.077971927 - -0.034088366
369 C32 Ryd(3p) 0.004659946 - 1.302782782
370 C32 Val(2p) 1.080980660 - -0.048999613
371 C32 Ryd(3p) 0.005875261 - 1.196990883
372 C32 Ryd(3d) 0.000670557 - 1.937331352
373 C32 Ryd(3d) 0.000510479 - 1.933849024
374 C32 Ryd(3d) 0.000623901 - 2.490162948
375 C32 Ryd(3d) 0.000447541 - 2.506349017
376 C32 Ryd(3d) 0.000675634 - 2.523717282
377 C33 Cor(1S) 1.998978211 - -10.038645042
378 C33 Val(2S) 0.854939133 - -0.109962903
379 C33 Ryd(3S) 0.000676335 - 1.189733118
380 C33 Ryd(4S) 0.000075422 - 4.084183569
381 C33 Val(2p) 1.045553764 - -0.096612599
382 C33 Ryd(3p) 0.000604043 - 0.711440624
383 C33 Val(2p) 1.077971927 - -0.034088366
384 C33 Ryd(3p) 0.004659946 - 1.302782782
385 C33 Val(2p) 1.080980660 - -0.048999613
386 C33 Ryd(3p) 0.005875261 - 1.196990883
387 C33 Ryd(3d) 0.000670557 - 1.937331352
388 C33 Ryd(3d) 0.000510479 - 1.933849024
389 C33 Ryd(3d) 0.000623901 - 2.490162948
390 C33 Ryd(3d) 0.000447541 - 2.506349017
391 C33 Ryd(3d) 0.000675634 - 2.523717282
392 C34 Cor(1S) 1.998965833 - -10.086730375
393 C34 Val(2S) 0.822200365 - -0.119357945
394 C34 Ryd(3S) 0.001385263 - 1.054690661
395 C34 Ryd(4S) 0.000074942 - 4.138898862
396 C34 Val(2p) 1.017144292 - -0.114536897
397 C34 Ryd(3p) 0.001115203 - 0.689577195
398 C34 Val(2p) 0.978326583 - -0.029510572
399 C34 Ryd(3p) 0.004354839 - 1.177498666
400 C34 Val(2p) 0.977039142 - -0.042113128
401 C34 Ryd(3p) 0.006053656 - 1.091935820
402 C34 Ryd(3d) 0.001166915 - 1.988918364
403 C34 Ryd(3d) 0.000840997 - 1.913942012
404 C34 Ryd(3d) 0.001187884 - 2.487638508
405 C34 Ryd(3d) 0.000550464 - 2.504425026
406 C34 Ryd(3d) 0.000571144 - 2.480895532
407 C35 Cor(1S) 1.998994877 - -10.047837254
408 C35 Val(2S) 0.944854197 - -0.162770204
409 C35 Ryd(3S) 0.000775895 - 1.317891495
410 C35 Ryd(4S) 0.000042886 - 3.909734450
411 C35 Val(2p) 1.049053072 - -0.109787177
412 C35 Ryd(3p) 0.000700977 - 0.639543418
413 C35 Val(2p) 1.065519860 - -0.042883677
414 C35 Ryd(3p) 0.003977319 - 0.746363986
415 C35 Val(2p) 1.194889789 - -0.063000591
416 C35 Ryd(3p) 0.003922074 - 1.151870589
417 C35 Ryd(3d) 0.000535852 - 1.945373493
418 C35 Ryd(3d) 0.000368545 - 1.817870096
419 C35 Ryd(3d) 0.000549636 - 2.443008744
420 C35 Ryd(3d) 0.000436694 - 2.435578848
421 C35 Ryd(3d) 0.000854410 - 2.311467161
422 C36 Cor(1S) 1.999123365 - -10.048812889
423 C36 Val(2S) 0.958799270 - -0.169424939
424 C36 Ryd(3S) 0.000556527 - 1.292505044
425 C36 Ryd(4S) 0.000032733 - 3.934555920
426 C36 Val(2p) 0.997143393 - -0.101505155
427 C36 Ryd(3p) 0.000727903 - 0.626116849
428 C36 Val(2p) 1.183952365 - -0.051768319
429 C36 Ryd(3p) 0.005201404 - 1.113352936
430 C36 Val(2p) 1.065978960 - -0.034480747
431 C36 Ryd(3p) 0.004520127 - 0.726469593
432 C36 Ryd(3d) 0.000333999 - 1.803191135
433 C36 Ryd(3d) 0.000587468 - 1.939998808
434 C36 Ryd(3d) 0.000674486 - 2.389514962
435 C36 Ryd(3d) 0.000665880 - 2.220305178
436 C36 Ryd(3d) 0.000583858 - 2.449918668
437 C37 Cor(1S) 1.999115685 - -10.042248237
438 C37 Val(2S) 0.959077111 - -0.165590045
439 C37 Ryd(3S) 0.000532376 - 1.310592109
440 C37 Ryd(4S) 0.000027840 - 3.921261006
441 C37 Val(2p) 1.023985421 - -0.099023778
442 C37 Ryd(3p) 0.000801313 - 0.628372688
443 C37 Val(2p) 1.124705674 - -0.039224901
444 C37 Ryd(3p) 0.004705685 - 0.912568341
445 C37 Val(2p) 1.129160868 - -0.041798524
446 C37 Ryd(3p) 0.004874764 - 0.930480889
447 C37 Ryd(3d) 0.000457045 - 1.880614113
448 C37 Ryd(3d) 0.000397184 - 1.871000613
449 C37 Ryd(3d) 0.000859776 - 2.384961907
450 C37 Ryd(3d) 0.000480662 - 2.321732323
451 C37 Ryd(3d) 0.000573241 - 2.363367959
452 C38 Cor(1S) 1.999034041 - -10.044029832
453 C38 Val(2S) 0.946758050 - -0.154251761
454 C38 Ryd(3S) 0.000668975 - 1.352141061
455 C38 Ryd(4S) 0.000049821 - 3.857366526
456 C38 Val(2p) 0.988213742 - -0.099646696
457 C38 Ryd(3p) 0.000560275 - 0.628992849
458 C38 Val(2p) 1.070458178 - -0.032352992
459 C38 Ryd(3p) 0.003482544 - 0.767241736
460 C38 Val(2p) 1.181622968 - -0.047804122
461 C38 Ryd(3p) 0.004855279 - 1.103312167
462 C38 Ryd(3d) 0.000577254 - 1.938938365
463 C38 Ryd(3d) 0.000343591 - 1.831179433
464 C38 Ryd(3d) 0.000763733 - 2.399740141
465 C38 Ryd(3d) 0.000365727 - 2.438808993
466 C38 Ryd(3d) 0.000773031 - 2.336349970
467 H39 Val(1S) 0.759782961 - 0.092955833
468 H39 Ryd(2S) 0.000875687 - 0.575236533
469 H40 Val(1S) 0.760122783 - 0.099263282
470 H40 Ryd(2S) 0.000751548 - 0.568907960
471 H41 Val(1S) 0.760385779 - 0.095018634
472 H41 Ryd(2S) 0.000754855 - 0.565589787
473 H42 Val(1S) 0.764682380 - 0.079611291
474 H42 Ryd(2S) 0.000955673 - 0.683464523
475 C43 Cor(1S) 1.999034041 - -10.044029832
476 C43 Val(2S) 0.946758050 - -0.154251761
477 C43 Ryd(3S) 0.000668975 - 1.352141061
478 C43 Ryd(4S) 0.000049821 - 3.857366525
479 C43 Val(2p) 0.988213742 - -0.099646696
480 C43 Ryd(3p) 0.000560275 - 0.628992849
481 C43 Val(2p) 1.070458178 - -0.032352992
482 C43 Ryd(3p) 0.003482544 - 0.767241736
483 C43 Val(2p) 1.181622968 - -0.047804122
484 C43 Ryd(3p) 0.004855279 - 1.103312167
485 C43 Ryd(3d) 0.000577254 - 1.938938365
486 C43 Ryd(3d) 0.000343591 - 1.831179433
487 C43 Ryd(3d) 0.000763733 - 2.399740141
488 C43 Ryd(3d) 0.000365727 - 2.438808993
489 C43 Ryd(3d) 0.000773031 - 2.336349970
490 C44 Cor(1S) 1.999115685 - -10.042248237
491 C44 Val(2S) 0.959077111 - -0.165590045
492 C44 Ryd(3S) 0.000532376 - 1.310592109
493 C44 Ryd(4S) 0.000027840 - 3.921261006
494 C44 Val(2p) 1.023985421 - -0.099023778
495 C44 Ryd(3p) 0.000801313 - 0.628372688
496 C44 Val(2p) 1.124705674 - -0.039224901
497 C44 Ryd(3p) 0.004705685 - 0.912568341
498 C44 Val(2p) 1.129160868 - -0.041798524
499 C44 Ryd(3p) 0.004874764 - 0.930480889
500 C44 Ryd(3d) 0.000457045 - 1.880614113
501 C44 Ryd(3d) 0.000397184 - 1.871000613
502 C44 Ryd(3d) 0.000859776 - 2.384961907
503 C44 Ryd(3d) 0.000480662 - 2.321732323
504 C44 Ryd(3d) 0.000573241 - 2.363367959
505 C45 Cor(1S) 1.999123365 - -10.048812889
506 C45 Val(2S) 0.958799270 - -0.169424939
507 C45 Ryd(3S) 0.000556527 - 1.292505044
508 C45 Ryd(4S) 0.000032733 - 3.934555920
509 C45 Val(2p) 0.997143393 - -0.101505155
510 C45 Ryd(3p) 0.000727903 - 0.626116849
511 C45 Val(2p) 1.183952365 - -0.051768319
512 C45 Ryd(3p) 0.005201404 - 1.113352936
513 C45 Val(2p) 1.065978960 - -0.034480747
514 C45 Ryd(3p) 0.004520127 - 0.726469593
515 C45 Ryd(3d) 0.000333999 - 1.803191135
516 C45 Ryd(3d) 0.000587468 - 1.939998808
517 C45 Ryd(3d) 0.000674486 - 2.389514962
518 C45 Ryd(3d) 0.000665880 - 2.220305178
519 C45 Ryd(3d) 0.000583858 - 2.449918668
520 C46 Cor(1S) 1.998994877 - -10.047837254
521 C46 Val(2S) 0.944854197 - -0.162770204
522 C46 Ryd(3S) 0.000775895 - 1.317891495
523 C46 Ryd(4S) 0.000042886 - 3.909734450
524 C46 Val(2p) 1.049053072 - -0.109787177
525 C46 Ryd(3p) 0.000700977 - 0.639543418
526 C46 Val(2p) 1.065519860 - -0.042883677
527 C46 Ryd(3p) 0.003977319 - 0.746363986
528 C46 Val(2p) 1.194889789 - -0.063000591
529 C46 Ryd(3p) 0.003922074 - 1.151870589
530 C46 Ryd(3d) 0.000535852 - 1.945373493
531 C46 Ryd(3d) 0.000368545 - 1.817870096
532 C46 Ryd(3d) 0.000549636 - 2.443008744
533 C46 Ryd(3d) 0.000436694 - 2.435578848
534 C46 Ryd(3d) 0.000854410 - 2.311467161
535 H47 Val(1S) 0.764682380 - 0.079611291
536 H47 Ryd(2S) 0.000955673 - 0.683464523
537 H48 Val(1S) 0.760385779 - 0.095018634
538 H48 Ryd(2S) 0.000754855 - 0.565589787
539 H49 Val(1S) 0.760122783 - 0.099263282
540 H49 Ryd(2S) 0.000751548 - 0.568907960
541 H50 Val(1S) 0.759782961 - 0.092955833
542 H50 Ryd(2S) 0.000875687 - 0.575236533
543 C51 Cor(1S) 1.999381309 - -10.107418048
544 C51 Val(2S) 0.822270812 - -0.135973257
545 C51 Ryd(3S) 0.007930898 - 1.268159335
546 C51 Ryd(4S) 0.000267462 - 3.610851450
547 C51 Val(2p) 0.977606593 - 0.009029166
548 C51 Ryd(3p) 0.014234256 - 0.772253161
549 C51 Val(2p) 0.950515420 - -0.104633586
550 C51 Ryd(3p) 0.001327143 - 0.679666623
551 C51 Val(2p) 0.953308945 - -0.064913091
552 C51 Ryd(3p) 0.007728264 - 0.761319898
553 C51 Ryd(3d) 0.000642968 - 2.282754373
554 C51 Ryd(3d) 0.000506307 - 2.811952731
555 C51 Ryd(3d) 0.000281785 - 1.956317864
556 C51 Ryd(3d) 0.000454094 - 2.475367639
557 C51 Ryd(3d) 0.000410067 - 2.226889710
558 N52 Cor(1S) 1.999643282 - -14.087821403
559 N52 Val(2S) 1.591472077 - -0.588319557
560 N52 Ryd(3S) 0.003990245 - 1.939070182
561 N52 Ryd(4S) 0.000012096 - 4.125690514
562 N52 Val(2p) 1.384514820 - -0.175404324
563 N52 Ryd(3p) 0.001734252 - 0.798723815
564 N52 Val(2p) 1.078541034 - -0.150059495
565 N52 Ryd(3p) 0.000551052 - 0.802246095
566 N52 Val(2p) 1.175502692 - -0.157839642
567 N52 Ryd(3p) 0.000851890 - 0.814092709
568 N52 Ryd(3d) 0.002987357 - 1.882387457
569 N52 Ryd(3d) 0.003792136 - 2.243737224
570 N52 Ryd(3d) 0.001180155 - 1.790868490
571 N52 Ryd(3d) 0.002918097 - 2.073006006
572 N52 Ryd(3d) 0.002405642 - 1.872461411
573 N53 Cor(1S) 1.999213797 - -14.218195272
574 N53 Val(2S) 1.142849069 - -0.492355452
575 N53 Ryd(3S) 0.000488824 - 1.918255595
576 N53 Ryd(4S) 0.000026864 - 4.028423128
577 N53 Val(2p) 1.393943036 - -0.265984280
578 N53 Ryd(3p) 0.002379300 - 1.422994328
579 N53 Val(2p) 1.330073088 - -0.257759903
580 N53 Ryd(3p) 0.001340997 - 1.271649199
581 N53 Val(2p) 1.531936129 - -0.266401247
582 N53 Ryd(3p) 0.003567946 - 1.171405988
583 N53 Ryd(3d) 0.000766539 - 2.429635179
584 N53 Ryd(3d) 0.000672803 - 2.504680736
585 N53 Ryd(3d) 0.000651885 - 2.201566826
586 N53 Ryd(3d) 0.000645144 - 2.365494780
587 N53 Ryd(3d) 0.000549404 - 2.200610683
588 C54 Cor(1S) 1.998955108 - -10.087772143
589 C54 Val(2S) 0.822223795 - -0.120272618
590 C54 Ryd(3S) 0.001375148 - 1.060653354
591 C54 Ryd(4S) 0.000077975 - 4.148518408
592 C54 Val(2p) 0.956446421 - -0.057565817
593 C54 Ryd(3p) 0.004605016 - 1.013997596
594 C54 Val(2p) 1.055772413 - -0.049420236
595 C54 Ryd(3p) 0.004732781 - 1.150425948
596 C54 Val(2p) 0.962453691 - -0.080913813
597 C54 Ryd(3p) 0.002463487 - 0.831577776
598 C54 Ryd(3d) 0.001105783 - 2.404406315
599 C54 Ryd(3d) 0.000604088 - 2.259029330
600 C54 Ryd(3d) 0.000859630 - 2.231999071
601 C54 Ryd(3d) 0.000722063 - 2.366670564
602 C54 Ryd(3d) 0.001000848 - 2.134052176
603 C55 Cor(1S) 1.998978163 - -10.039914481
604 C55 Val(2S) 0.854654852 - -0.111198537
605 C55 Ryd(3S) 0.000684443 - 1.188471276
606 C55 Ryd(4S) 0.000075784 - 4.083024120
607 C55 Val(2p) 1.079989938 - -0.063601542
608 C55 Ryd(3p) 0.004148601 - 1.083072409
609 C55 Val(2p) 1.058538064 - -0.040484954
610 C55 Ryd(3p) 0.004972824 - 1.212109041
611 C55 Val(2p) 1.065769313 - -0.080246088
612 C55 Ryd(3p) 0.001977325 - 0.916254744
613 C55 Ryd(3d) 0.000695028 - 2.385083628
614 C55 Ryd(3d) 0.000464374 - 2.357755625
615 C55 Ryd(3d) 0.000620358 - 2.256299067
616 C55 Ryd(3d) 0.000563877 - 2.301287396
617 C55 Ryd(3d) 0.000585985 - 2.092415122
618 C56 Cor(1S) 1.998969342 - -10.040250733
619 C56 Val(2S) 0.853902060 - -0.111364913
620 C56 Ryd(3S) 0.000685907 - 1.186152281
621 C56 Ryd(4S) 0.000076242 - 4.083370662
622 C56 Val(2p) 1.063168887 - -0.064546735
623 C56 Ryd(3p) 0.004595858 - 1.041088853
624 C56 Val(2p) 1.093171044 - -0.044093167
625 C56 Ryd(3p) 0.004050103 - 1.285080483
626 C56 Val(2p) 1.046816631 - -0.077848511
627 C56 Ryd(3p) 0.002634649 - 0.883960869
628 C56 Ryd(3d) 0.000583720 - 2.309631447
629 C56 Ryd(3d) 0.000480570 - 2.359286928
630 C56 Ryd(3d) 0.000621376 - 2.204944160
631 C56 Ryd(3d) 0.000746513 - 2.418282761
632 C56 Ryd(3d) 0.000497368 - 2.099164662
633 C57 Cor(1S) 1.998958546 - -10.089078130
634 C57 Val(2S) 0.821720265 - -0.122324225
635 C57 Ryd(3S) 0.001387695 - 1.103562921
636 C57 Ryd(4S) 0.000077761 - 4.190151533
637 C57 Val(2p) 1.015333034 - -0.070407264
638 C57 Ryd(3p) 0.004740743 - 0.998962689
639 C57 Val(2p) 0.908787837 - -0.029077390
640 C57 Ryd(3p) 0.003986372 - 1.147252797
641 C57 Val(2p) 1.050917575 - -0.098000349
642 C57 Ryd(3p) 0.002770341 - 0.877990337
643 C57 Ryd(3d) 0.000990859 - 2.295431789
644 C57 Ryd(3d) 0.000609318 - 2.366640430
645 C57 Ryd(3d) 0.000995646 - 2.271433178
646 C57 Ryd(3d) 0.001004595 - 2.389440208
647 C57 Ryd(3d) 0.000713868 - 2.077304520
648 C58 Cor(1S) 1.998992124 - -10.050288279
649 C58 Val(2S) 0.944098295 - -0.166360296
650 C58 Ryd(3S) 0.000876178 - 1.290678400
651 C58 Ryd(4S) 0.000044982 - 4.007729067
652 C58 Val(2p) 1.159066037 - -0.081392099
653 C58 Ryd(3p) 0.003108316 - 1.045833594
654 C58 Val(2p) 1.064504236 - -0.055278019
655 C58 Ryd(3p) 0.003743183 - 0.741777251
656 C58 Val(2p) 1.094899036 - -0.092971991
657 C58 Ryd(3p) 0.002093790 - 0.818155266
658 C58 Ryd(3d) 0.000538191 - 2.296977480
659 C58 Ryd(3d) 0.000607642 - 2.217493104
660 C58 Ryd(3d) 0.000576875 - 2.181484936
661 C58 Ryd(3d) 0.000646586 - 2.249638238
662 C58 Ryd(3d) 0.000381670 - 2.028029728
663 C59 Cor(1S) 1.999116241 - -10.051386921
664 C59 Val(2S) 0.958036446 - -0.171947033
665 C59 Ryd(3S) 0.000581876 - 1.281737854
666 C59 Ryd(4S) 0.000032535 - 3.943441790
667 C59 Val(2p) 1.056461979 - -0.058814434
668 C59 Ryd(3p) 0.003543893 - 0.723813794
669 C59 Val(2p) 1.136287818 - -0.053406790
670 C59 Ryd(3p) 0.004642733 - 0.972429821
671 C59 Val(2p) 1.054509991 - -0.084557207
672 C59 Ryd(3p) 0.002390806 - 0.763414751
673 C59 Ryd(3d) 0.000588151 - 2.254368356
674 C59 Ryd(3d) 0.000493427 - 2.267142097
675 C59 Ryd(3d) 0.000691608 - 2.057870592
676 C59 Ryd(3d) 0.000668425 - 2.220772820
677 C59 Ryd(3d) 0.000404947 - 1.996938051
678 C60 Cor(1S) 1.999114606 - -10.045121155
679 C60 Val(2S) 0.959025957 - -0.168360584
680 C60 Ryd(3S) 0.000532843 - 1.308946737
681 C60 Ryd(4S) 0.000027860 - 3.918080722
682 C60 Val(2p) 1.083193547 - -0.059059543
683 C60 Ryd(3p) 0.003615991 - 0.792106548
684 C60 Val(2p) 1.158234908 - -0.052859242
685 C60 Ryd(3p) 0.004609692 - 1.017051153
686 C60 Val(2p) 1.035808337 - -0.076885847
687 C60 Ryd(3p) 0.002171758 - 0.653543732
688 C60 Ryd(3d) 0.000754003 - 2.199660489
689 C60 Ryd(3d) 0.000404174 - 2.293855305
690 C60 Ryd(3d) 0.000436076 - 2.099777213
691 C60 Ryd(3d) 0.000584599 - 2.187288179
692 C60 Ryd(3d) 0.000590289 - 2.029197556
693 C61 Cor(1S) 1.999034216 - -10.046762244
694 C61 Val(2S) 0.946609801 - -0.156882270
695 C61 Ryd(3S) 0.000667527 - 1.348008136
696 C61 Ryd(4S) 0.000050870 - 3.857534641
697 C61 Val(2p) 1.132484416 - -0.068151940
698 C61 Ryd(3p) 0.003593960 - 0.988391661
699 C61 Val(2p) 1.048589789 - -0.034508671
700 C61 Ryd(3p) 0.003372836 - 0.702986583
701 C61 Val(2p) 1.058490372 - -0.085345238
702 C61 Ryd(3p) 0.001931614 - 0.801827988
703 C61 Ryd(3d) 0.000604597 - 2.279447237
704 C61 Ryd(3d) 0.000640845 - 2.194113018
705 C61 Ryd(3d) 0.000511650 - 2.188620792
706 C61 Ryd(3d) 0.000649211 - 2.263485531
707 C61 Ryd(3d) 0.000416132 - 2.009825479
708 H62 Val(1S) 0.759695254 - 0.090228588
709 H62 Ryd(2S) 0.000877628 - 0.573533769
710 H63 Val(1S) 0.759848947 - 0.096502520
711 H63 Ryd(2S) 0.000749905 - 0.565737696
712 H64 Val(1S) 0.759378827 - 0.092771749
713 H64 Ryd(2S) 0.000751886 - 0.562858795
714 H65 Val(1S) 0.763026736 - 0.077055494
715 H65 Ryd(2S) 0.000987927 - 0.716154431
716 C66 Cor(1S) 1.999033457 - -10.045046406
717 C66 Val(2S) 0.946366667 - -0.155407585
718 C66 Ryd(3S) 0.000671820 - 1.348858047
719 C66 Ryd(4S) 0.000050003 - 3.857411181
720 C66 Val(2p) 1.115115758 - -0.059791569
721 C66 Ryd(3p) 0.003647738 - 0.927869646
722 C66 Val(2p) 1.104816972 - -0.047077916
723 C66 Ryd(3p) 0.003456973 - 0.880153039
724 C66 Val(2p) 1.023508990 - -0.077558191
725 C66 Ryd(3p) 0.001806365 - 0.687696733
726 C66 Ryd(3d) 0.000828067 - 2.235710177
727 C66 Ryd(3d) 0.000466789 - 2.248322912
728 C66 Ryd(3d) 0.000523235 - 2.137424614
729 C66 Ryd(3d) 0.000493235 - 2.262825329
730 C66 Ryd(3d) 0.000503864 - 2.057958610
731 C67 Cor(1S) 1.999114350 - -10.043368237
732 C67 Val(2S) 0.959256637 - -0.166676508
733 C67 Ryd(3S) 0.000528342 - 1.313826401
734 C67 Ryd(4S) 0.000028201 - 3.916386273
735 C67 Val(2p) 1.117330528 - -0.061585889
736 C67 Ryd(3p) 0.003835856 - 0.902058558
737 C67 Val(2p) 1.077550156 - -0.038246301
738 C67 Ryd(3p) 0.004306620 - 0.765873955
739 C67 Val(2p) 1.081373961 - -0.083669770
740 C67 Ryd(3p) 0.002224963 - 0.799276699
741 C67 Ryd(3d) 0.000624055 - 2.275148949
742 C67 Ryd(3d) 0.000611230 - 2.169913712
743 C67 Ryd(3d) 0.000603502 - 2.108967739
744 C67 Ryd(3d) 0.000589347 - 2.266000368
745 C67 Ryd(3d) 0.000347027 - 1.998146366
746 C68 Cor(1S) 1.999120457 - -10.048499423
747 C68 Val(2S) 0.959154861 - -0.169402343
748 C68 Ryd(3S) 0.000551751 - 1.291862658
749 C68 Ryd(4S) 0.000033695 - 3.936636466
750 C68 Val(2p) 1.038314441 - -0.051553322
751 C68 Ryd(3p) 0.003324592 - 0.685161097
752 C68 Val(2p) 1.184081783 - -0.056503778
753 C68 Ryd(3p) 0.005128519 - 1.107448752
754 C68 Val(2p) 1.023664675 - -0.078821194
755 C68 Ryd(3p) 0.002028898 - 0.680671690
756 C68 Ryd(3d) 0.000520501 - 2.226087522
757 C68 Ryd(3d) 0.000443167 - 2.321059383
758 C68 Ryd(3d) 0.000473337 - 2.021163852
759 C68 Ryd(3d) 0.000821385 - 2.207378095
760 C68 Ryd(3d) 0.000588182 - 2.034254452
761 C69 Cor(1S) 1.999000398 - -10.045832835
762 C69 Val(2S) 0.945313380 - -0.161383207
763 C69 Ryd(3S) 0.000847701 - 1.306255596
764 C69 Ryd(4S) 0.000042642 - 3.963887104
765 C69 Val(2p) 1.142046853 - -0.074587822
766 C69 Ryd(3p) 0.003353337 - 1.027895554
767 C69 Val(2p) 1.093778844 - -0.046884305
768 C69 Ryd(3p) 0.004162348 - 0.845377056
769 C69 Val(2p) 1.067299913 - -0.089768830
770 C69 Ryd(3p) 0.001732507 - 0.738538720
771 C69 Ryd(3d) 0.000678077 - 2.265115356
772 C69 Ryd(3d) 0.000471772 - 2.258953165
773 C69 Ryd(3d) 0.000506153 - 2.142187479
774 C69 Ryd(3d) 0.000606917 - 2.265566767
775 C69 Ryd(3d) 0.000500360 - 2.045920643
776 H70 Val(1S) 0.758372211 - 0.087847860
777 H70 Ryd(2S) 0.001203647 - 0.709325679
778 H71 Val(1S) 0.758576924 - 0.097227347
779 H71 Ryd(2S) 0.000789551 - 0.567604605
780 H72 Val(1S) 0.760498449 - 0.097724245
781 H72 Ryd(2S) 0.000756240 - 0.567300068
782 H73 Val(1S) 0.760396325 - 0.090893399
783 H73 Ryd(2S) 0.000880059 - 0.574445801
784 N74 Cor(1S) 1.999213672 - -14.216942667
785 N74 Val(2S) 1.141079591 - -0.488939564
786 N74 Ryd(3S) 0.000456526 - 1.949011477
787 N74 Ryd(4S) 0.000032026 - 3.994436597
788 N74 Val(2p) 1.661579152 - -0.266900516
789 N74 Ryd(3p) 0.004481496 - 0.986971077
790 N74 Val(2p) 1.308972030 - -0.253676481
791 N74 Ryd(3p) 0.001378565 - 1.284442221
792 N74 Val(2p) 1.284459708 - -0.261418033
793 N74 Ryd(3p) 0.001720227 - 1.614707125
794 N74 Ryd(3d) 0.000685575 - 1.940044913
795 N74 Ryd(3d) 0.000421763 - 2.138720039
796 N74 Ryd(3d) 0.000783050 - 2.637224002
797 N74 Ryd(3d) 0.000573069 - 2.403533491
798 N74 Ryd(3d) 0.000817332 - 2.613679880
799 C75 Cor(1S) 1.998953408 - -10.087299040
800 C75 Val(2S) 0.821353581 - -0.119776234
801 C75 Ryd(3S) 0.001388751 - 1.101803705
802 C75 Ryd(4S) 0.000079934 - 4.188752427
803 C75 Val(2p) 1.016784979 - -0.114915412
804 C75 Ryd(3p) 0.001260767 - 0.742308341
805 C75 Val(2p) 0.981001411 - -0.031596935
806 C75 Ryd(3p) 0.004439160 - 1.196411464
807 C75 Val(2p) 0.976663761 - -0.042822559
808 C75 Ryd(3p) 0.006086307 - 1.122279432
809 C75 Ryd(3d) 0.001143159 - 2.009026454
810 C75 Ryd(3d) 0.000838221 - 1.923486679
811 C75 Ryd(3d) 0.001179304 - 2.485172429
812 C75 Ryd(3d) 0.000573414 - 2.523018977
813 C75 Ryd(3d) 0.000581626 - 2.491918919
814 C76 Cor(1S) 1.998972196 - -10.039159069
815 C76 Val(2S) 0.853784424 - -0.110369549
816 C76 Ryd(3S) 0.000691888 - 1.187494783
817 C76 Ryd(4S) 0.000076418 - 4.084949027
818 C76 Val(2p) 1.044158316 - -0.097352746
819 C76 Ryd(3p) 0.000683453 - 0.717916727
820 C76 Val(2p) 1.077918427 - -0.036029973
821 C76 Ryd(3p) 0.004651532 - 1.300458732
822 C76 Val(2p) 1.082852587 - -0.050401686
823 C76 Ryd(3p) 0.005873189 - 1.200046304
824 C76 Ryd(3d) 0.000660632 - 1.959267871
825 C76 Ryd(3d) 0.000518091 - 1.944385332
826 C76 Ryd(3d) 0.000621167 - 2.487008483
827 C76 Ryd(3d) 0.000453108 - 2.484109013
828 C76 Ryd(3d) 0.000670466 - 2.528430162
829 C77 Cor(1S) 1.998972196 - -10.039159069
830 C77 Val(2S) 0.853784424 - -0.110369549
831 C77 Ryd(3S) 0.000691888 - 1.187494783
832 C77 Ryd(4S) 0.000076418 - 4.084949027
833 C77 Val(2p) 1.044158316 - -0.097352746
834 C77 Ryd(3p) 0.000683453 - 0.717916727
835 C77 Val(2p) 1.077918427 - -0.036029973
836 C77 Ryd(3p) 0.004651532 - 1.300458732
837 C77 Val(2p) 1.082852587 - -0.050401686
838 C77 Ryd(3p) 0.005873189 - 1.200046304
839 C77 Ryd(3d) 0.000660632 - 1.959267871
840 C77 Ryd(3d) 0.000518091 - 1.944385332
841 C77 Ryd(3d) 0.000621167 - 2.487008483
842 C77 Ryd(3d) 0.000453108 - 2.484109013
843 C77 Ryd(3d) 0.000670466 - 2.528430162
844 C78 Cor(1S) 1.998953408 - -10.087299040
845 C78 Val(2S) 0.821353581 - -0.119776234
846 C78 Ryd(3S) 0.001388751 - 1.101803705
847 C78 Ryd(4S) 0.000079934 - 4.188752427
848 C78 Val(2p) 1.016784979 - -0.114915412
849 C78 Ryd(3p) 0.001260767 - 0.742308341
850 C78 Val(2p) 0.981001411 - -0.031596935
851 C78 Ryd(3p) 0.004439160 - 1.196411464
852 C78 Val(2p) 0.976663761 - -0.042822559
853 C78 Ryd(3p) 0.006086307 - 1.122279432
854 C78 Ryd(3d) 0.001143159 - 2.009026454
855 C78 Ryd(3d) 0.000838221 - 1.923486679
856 C78 Ryd(3d) 0.001179304 - 2.485172429
857 C78 Ryd(3d) 0.000573414 - 2.523018977
858 C78 Ryd(3d) 0.000581626 - 2.491918919
859 C79 Cor(1S) 1.998998885 - -10.046542185
860 C79 Val(2S) 0.944210584 - -0.163194083
861 C79 Ryd(3S) 0.000917736 - 1.292159066
862 C79 Ryd(4S) 0.000044824 - 4.034297863
863 C79 Val(2p) 1.049004093 - -0.110301868
864 C79 Ryd(3p) 0.001037898 - 0.710697902
865 C79 Val(2p) 1.067208084 - -0.045004012
866 C79 Ryd(3p) 0.004401589 - 0.758068910
867 C79 Val(2p) 1.199716931 - -0.065079712
868 C79 Ryd(3p) 0.004079078 - 1.187544985
869 C79 Ryd(3d) 0.000533584 - 1.963306833
870 C79 Ryd(3d) 0.000380667 - 1.825665717
871 C79 Ryd(3d) 0.000562741 - 2.456904318
872 C79 Ryd(3d) 0.000440647 - 2.435045406
873 C79 Ryd(3d) 0.000844109 - 2.316383971
874 C80 Cor(1S) 1.999114358 - -10.049528303
875 C80 Val(2S) 0.958252927 - -0.170390336
876 C80 Ryd(3S) 0.000567951 - 1.284487769
877 C80 Ryd(4S) 0.000033646 - 3.943329136
878 C80 Val(2p) 0.997539401 - -0.102440172
879 C80 Ryd(3p) 0.000782933 - 0.630433250
880 C80 Val(2p) 1.184554348 - -0.053761455
881 C80 Ryd(3p) 0.005264844 - 1.108624603
882 C80 Val(2p) 1.065351318 - -0.035380682
883 C80 Ryd(3p) 0.004534032 - 0.729530671
884 C80 Ryd(3d) 0.000342182 - 1.819412952
885 C80 Ryd(3d) 0.000589437 - 1.946059224
886 C80 Ryd(3d) 0.000673478 - 2.386720735
887 C80 Ryd(3d) 0.000657304 - 2.207603687
888 C80 Ryd(3d) 0.000588172 - 2.449522657
889 C81 Cor(1S) 1.999113572 - -10.044066408
890 C81 Val(2S) 0.958841759 - -0.167361162
891 C81 Ryd(3S) 0.000528886 - 1.313338320
892 C81 Ryd(4S) 0.000028120 - 3.915247959
893 C81 Val(2p) 1.025276400 - -0.100973553
894 C81 Ryd(3p) 0.000843834 - 0.627615439
895 C81 Val(2p) 1.123228595 - -0.041661382
896 C81 Ryd(3p) 0.004677028 - 0.905952297
897 C81 Val(2p) 1.130370297 - -0.043969995
898 C81 Ryd(3p) 0.004882508 - 0.930100698
899 C81 Ryd(3d) 0.000459443 - 1.891123722
900 C81 Ryd(3d) 0.000399618 - 1.872464082
901 C81 Ryd(3d) 0.000858829 - 2.379202932
902 C81 Ryd(3d) 0.000477816 - 2.310399331
903 C81 Ryd(3d) 0.000574804 - 2.361749407
904 C82 Cor(1S) 1.999033957 - -10.045772686
905 C82 Val(2S) 0.946232871 - -0.155985075
906 C82 Ryd(3S) 0.000669890 - 1.347247356
907 C82 Ryd(4S) 0.000050817 - 3.858756314
908 C82 Val(2p) 0.990660828 - -0.101518884
909 C82 Ryd(3p) 0.000595945 - 0.628058804
910 C82 Val(2p) 1.070823253 - -0.035074863
911 C82 Ryd(3p) 0.003460301 - 0.767544238
912 C82 Val(2p) 1.180638085 - -0.049695295
913 C82 Ryd(3p) 0.004849333 - 1.099107983
914 C82 Ryd(3d) 0.000570903 - 1.949859713
915 C82 Ryd(3d) 0.000345029 - 1.835471492
916 C82 Ryd(3d) 0.000763705 - 2.394617976
917 C82 Ryd(3d) 0.000371457 - 2.424450854
918 C82 Ryd(3d) 0.000768300 - 2.336798498
919 H83 Val(1S) 0.760689470 - 0.089911459
920 H83 Ryd(2S) 0.000885283 - 0.574006953
921 H84 Val(1S) 0.760785762 - 0.096377581
922 H84 Ryd(2S) 0.000757200 - 0.565850399
923 H85 Val(1S) 0.758814566 - 0.095264309
924 H85 Ryd(2S) 0.000794810 - 0.565736626
925 H86 Val(1S) 0.759581124 - 0.084070247
926 H86 Ryd(2S) 0.001246648 - 0.733452687
927 C87 Cor(1S) 1.999033957 - -10.045772686
928 C87 Val(2S) 0.946232871 - -0.155985075
929 C87 Ryd(3S) 0.000669890 - 1.347247356
930 C87 Ryd(4S) 0.000050817 - 3.858756314
931 C87 Val(2p) 0.990660828 - -0.101518884
932 C87 Ryd(3p) 0.000595945 - 0.628058804
933 C87 Val(2p) 1.070823253 - -0.035074863
934 C87 Ryd(3p) 0.003460301 - 0.767544238
935 C87 Val(2p) 1.180638085 - -0.049695295
936 C87 Ryd(3p) 0.004849333 - 1.099107983
937 C87 Ryd(3d) 0.000570903 - 1.949859713
938 C87 Ryd(3d) 0.000345029 - 1.835471492
939 C87 Ryd(3d) 0.000763705 - 2.394617976
940 C87 Ryd(3d) 0.000371457 - 2.424450854
941 C87 Ryd(3d) 0.000768300 - 2.336798498
942 C88 Cor(1S) 1.999113572 - -10.044066408
943 C88 Val(2S) 0.958841759 - -0.167361162
944 C88 Ryd(3S) 0.000528886 - 1.313338320
945 C88 Ryd(4S) 0.000028120 - 3.915247958
946 C88 Val(2p) 1.025276400 - -0.100973553
947 C88 Ryd(3p) 0.000843834 - 0.627615439
948 C88 Val(2p) 1.123228595 - -0.041661382
949 C88 Ryd(3p) 0.004677028 - 0.905952297
950 C88 Val(2p) 1.130370297 - -0.043969995
951 C88 Ryd(3p) 0.004882508 - 0.930100698
952 C88 Ryd(3d) 0.000459443 - 1.891123722
953 C88 Ryd(3d) 0.000399618 - 1.872464082
954 C88 Ryd(3d) 0.000858829 - 2.379202932
955 C88 Ryd(3d) 0.000477816 - 2.310399331
956 C88 Ryd(3d) 0.000574804 - 2.361749407
957 C89 Cor(1S) 1.999114358 - -10.049528303
958 C89 Val(2S) 0.958252927 - -0.170390336
959 C89 Ryd(3S) 0.000567951 - 1.284487769
960 C89 Ryd(4S) 0.000033646 - 3.943329135
961 C89 Val(2p) 0.997539401 - -0.102440172
962 C89 Ryd(3p) 0.000782933 - 0.630433250
963 C89 Val(2p) 1.184554348 - -0.053761455
964 C89 Ryd(3p) 0.005264844 - 1.108624603
965 C89 Val(2p) 1.065351318 - -0.035380682
966 C89 Ryd(3p) 0.004534032 - 0.729530671
967 C89 Ryd(3d) 0.000342182 - 1.819412952
968 C89 Ryd(3d) 0.000589437 - 1.946059224
969 C89 Ryd(3d) 0.000673478 - 2.386720735
970 C89 Ryd(3d) 0.000657304 - 2.207603687
971 C89 Ryd(3d) 0.000588172 - 2.449522657
972 C90 Cor(1S) 1.998998885 - -10.046542185
973 C90 Val(2S) 0.944210584 - -0.163194083
974 C90 Ryd(3S) 0.000917736 - 1.292159066
975 C90 Ryd(4S) 0.000044824 - 4.034297863
976 C90 Val(2p) 1.049004093 - -0.110301868
977 C90 Ryd(3p) 0.001037898 - 0.710697902
978 C90 Val(2p) 1.067208084 - -0.045004012
979 C90 Ryd(3p) 0.004401589 - 0.758068910
980 C90 Val(2p) 1.199716931 - -0.065079712
981 C90 Ryd(3p) 0.004079078 - 1.187544985
982 C90 Ryd(3d) 0.000533584 - 1.963306833
983 C90 Ryd(3d) 0.000380667 - 1.825665717
984 C90 Ryd(3d) 0.000562741 - 2.456904318
985 C90 Ryd(3d) 0.000440647 - 2.435045406
986 C90 Ryd(3d) 0.000844109 - 2.316383971
987 H91 Val(1S) 0.759581124 - 0.084070247
988 H91 Ryd(2S) 0.001246648 - 0.733452687
989 H92 Val(1S) 0.758814566 - 0.095264309
990 H92 Ryd(2S) 0.000794810 - 0.565736626
991 H93 Val(1S) 0.760785762 - 0.096377581
992 H93 Ryd(2S) 0.000757200 - 0.565850399
993 H94 Val(1S) 0.760689470 - 0.089911459
994 H94 Ryd(2S) 0.000885283 - 0.574006953

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.68%)p1.80(64.28%)d0.00(0.04%) 1.003027931 - -0.122265477
2 BD(1)C2(C1) 2s(36.24%)p1.76(63.72%)d0.00(0.04%) 1.005044888 - -0.126054094
3 BD(2)C1(C2) 1s(0.01%)p99.99(99.95%)d2.25(0.03%) 1.031947014 - -0.164710333
4 BD(2)C2(C1) 2s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.990504911 - -0.164691894
5 BD(1)C1(C6) 1s(35.65%)p1.80(64.31%)d0.00(0.04%) 1.002486716 - -0.122120445
6 BD(1)C6(C1) 6s(36.18%)p1.76(63.78%)d0.00(0.04%) 1.004622042 - -0.126040431
7 BD(1)C1(N74) 1s(28.56%)p2.50(71.35%)d0.00(0.09%) 0.789324982 - -0.068981188
8 BD(1)N74(C1) 74s(33.76%)p1.96(66.20%)d0.00(0.03%) 1.222280514 - -0.346077244
9 BD(1)C2(C3) 2s(35.21%)p1.84(64.75%)d0.00(0.04%) 0.979320126 - -0.112961751
10 BD(1)C3(C2) 3s(34.97%)p1.86(64.99%)d0.00(0.03%) 1.017677719 - -0.129407835
11 BD(1)C2(N53) 2s(28.46%)p2.51(71.45%)d0.00(0.09%) 0.788057755 - -0.069853667
12 BD(1)N53(C2) 53s(33.83%)p1.96(66.14%)d0.00(0.04%) 1.224061554 - -0.349415046
13 BD(1)C3(C4) 3s(35.05%)p1.85(64.92%)d0.00(0.03%) 1.019083292 - -0.124208449
14 BD(1)C4(C3) 4s(35.65%)p1.80(64.32%)d0.00(0.04%) 0.980419526 - -0.109486217
15 BD(2)C3(C4) 3s(0.01%)p99.99(99.97%)d1.26(0.02%) 1.070614384 - -0.163019701
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.986996612 - -0.162273597
17 BD(1)C3(C51) 3s(29.93%)p2.34(70.03%)d0.00(0.05%) 1.038169313 - -0.140499762
18 BD(1)C51(C3) 51s(52.33%)p0.91(47.63%)d0.00(0.04%) 0.968669764 - -0.126252327
19 BD(1)C4(C5) 4s(35.64%)p1.80(64.32%)d0.00(0.04%) 0.980336927 - -0.109385184
20 BD(1)C5(C4) 5s(35.05%)p1.85(64.92%)d0.00(0.03%) 1.019136755 - -0.124168407
21 BD(1)C4(N30) 4s(28.63%)p2.49(71.27%)d0.00(0.09%) 0.791282307 - -0.070804055
22 BD(1)N30(C4) 30s(33.69%)p1.97(66.28%)d0.00(0.04%) 1.222248069 - -0.346536759
23 BD(1)C5(C6) 5s(34.97%)p1.86(65.00%)d0.00(0.03%) 1.017595814 - -0.129449824
24 BD(1)C6(C5) 6s(35.18%)p1.84(64.78%)d0.00(0.04%) 0.979550960 - -0.113198484
25 BD(2)C5(C6) 5s(0.01%)p99.99(99.97%)d1.21(0.02%) 1.070638156 - -0.163065638
26 BD(2)C6(C5) 6s(0.08%)p99.99(99.89%)d0.46(0.03%) 0.990754038 - -0.163957177
27 BD(1)C5(C28) 5s(29.93%)p2.34(70.03%)d0.00(0.05%) 1.038158540 - -0.140490283
28 BD(1)C28(C5) 28s(52.33%)p0.91(47.63%)d0.00(0.04%) 0.968669764 - -0.126252327
29 BD(1)C6(N7) 6s(28.48%)p2.51(71.43%)d0.00(0.09%) 0.787972500 - -0.069849242
30 BD(1)N7(C6) 7s(33.83%)p1.96(66.14%)d0.00(0.04%) 1.224061554 - -0.349415046
31 BD(1)N7(C8) 7s(32.89%)p2.04(67.07%)d0.00(0.03%) 1.255069934 - -0.329742539
32 BD(1)C8(N7) 8s(26.67%)p2.75(73.23%)d0.00(0.10%) 0.753451128 - -0.034429910
33 BD(1)N7(C11) 7s(33.20%)p2.01(66.77%)d0.00(0.03%) 1.258928945 - -0.331071630
34 BD(1)C11(N7) 11s(26.63%)p2.75(73.26%)d0.00(0.11%) 0.751028352 - -0.031054871
35 BD(1)C8(C9) 8s(34.28%)p1.92(65.68%)d0.00(0.04%) 1.000823997 - -0.065991107
36 BD(1)C9(C8) 9s(30.29%)p2.30(69.67%)d0.00(0.05%) 0.986611875 - -0.055327202
37 BD(1)C8(C23) 8s(38.98%)p1.56(61.00%)d0.00(0.03%) 1.027019659 - -0.090198155
38 BD(1)C23(C8) 23s(33.96%)p1.94(66.00%)d0.00(0.05%) 0.970078157 - -0.051021634
39 BD(2)C8(C23) 8s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.017600586 - -0.117021523
40 BD(2)C23(C8) 23s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.054135308 - -0.113806756
41 BD(1)C9(C10) 9s(32.62%)p2.06(67.34%)d0.00(0.04%) 0.998944283 - -0.061786621
42 BD(1)C10(C9) 10s(32.58%)p2.07(67.39%)d0.00(0.04%) 0.996910885 - -0.060846973
43 BD(1)C9(C20) 9s(36.99%)p1.70(62.98%)d0.00(0.03%) 1.031811702 - -0.077645886
44 BD(1)C20(C9) 20s(34.47%)p1.90(65.48%)d0.00(0.05%) 0.964364952 - -0.030822874
45 BD(2)C9(C20) 9s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.042274032 - -0.097323554
46 BD(2)C20(C9) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987650507 - -0.101590911
47 BD(1)C10(C11) 10s(30.30%)p2.30(69.66%)d0.00(0.05%) 0.988073461 - -0.055183080
48 BD(1)C11(C10) 11s(34.18%)p1.92(65.78%)d0.00(0.04%) 0.999369468 - -0.063897364
49 BD(1)C10(C15) 10s(37.03%)p1.70(62.95%)d0.00(0.03%) 1.031887028 - -0.076583251
50 BD(1)C15(C10) 15s(34.44%)p1.90(65.51%)d0.00(0.05%) 0.964203479 - -0.029651140
51 BD(2)C10(C15) 10s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.044624594 - -0.097046024
52 BD(2)C15(C10) 15s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.991597031 - -0.100458838
53 BD(1)C11(C12) 11s(39.10%)p1.56(60.87%)d0.00(0.03%) 1.028934522 - -0.086422844
54 BD(1)C12(C11) 12s(33.83%)p1.95(66.13%)d0.00(0.05%) 0.968178803 - -0.044891675
55 BD(2)C11(C12) 11s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.020011028 - -0.114779689
56 BD(2)C12(C11) 12s(0.00%)p1.00(99.95%)d0.00(0.04%) 1.038891924 - -0.107480121
57 BD(1)C12(C13) 12s(35.77%)p1.79(64.19%)d0.00(0.04%) 1.009857704 - -0.056536243
58 BD(1)C13(C12) 13s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.979402357 - -0.047099816
59 BD(1)C12(H19) 12s(30.37%)p2.29(69.58%)d0.00(0.05%) 1.235565207 - -0.145399426
60 BD(1)H19(C12) 19s(100.00%) 0.758369094 - 0.088975149
61 BD(1)C13(C14) 13s(35.36%)p1.83(64.60%)d0.00(0.04%) 1.000048049 - -0.055104691
62 BD(1)C14(C13) 14s(34.98%)p1.86(64.98%)d0.00(0.04%) 0.995957061 - -0.052439504
63 BD(2)C13(C14) 13s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995875327 - -0.101645755
64 BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.022248732 - -0.100767567
65 BD(1)C13(H18) 13s(29.46%)p2.39(70.49%)d0.00(0.05%) 1.234351235 - -0.134791508
66 BD(1)H18(C13) 18s(100.00%) 0.758575794 - 0.097885091
67 BD(1)C14(C15) 14s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.988618252 - -0.045893450
68 BD(1)C15(C14) 15s(35.80%)p1.79(64.16%)d0.00(0.04%) 1.004300297 - -0.051043272
69 BD(1)C14(H17) 14s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.233300383 - -0.133279496
70 BD(1)H17(C14) 17s(100.00%) 0.760497350 - 0.098371378
71 BD(1)C15(H16) 15s(29.71%)p2.36(70.24%)d0.00(0.05%) 1.233402901 - -0.140505287
72 BD(1)H16(C15) 16s(100.00%) 0.760394618 - 0.091687734
73 BD(1)C20(C21) 20s(35.79%)p1.79(64.18%)d0.00(0.04%) 1.003834202 - -0.052516285
74 BD(1)C21(C20) 21s(35.29%)p1.83(64.67%)d0.00(0.04%) 0.989032939 - -0.047771828
75 BD(1)C20(H27) 20s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.234019225 - -0.141824148
76 BD(1)H27(C20) 27s(100.00%) 0.759693530 - 0.091027601
77 BD(1)C21(C22) 21s(34.94%)p1.86(65.02%)d0.00(0.04%) 0.994442688 - -0.053971970
78 BD(1)C22(C21) 22s(35.40%)p1.82(64.56%)d0.00(0.04%) 1.001385716 - -0.058209187
79 BD(2)C21(C22) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.023596034 - -0.102489869
80 BD(2)C22(C21) 22s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996998649 - -0.104742949
81 BD(1)C21(H26) 21s(29.73%)p2.36(70.22%)d0.00(0.05%) 1.233810820 - -0.135086355
82 BD(1)H26(C21) 26s(100.00%) 0.759847864 - 0.097145317
83 BD(1)C22(C23) 22s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.977862181 - -0.049851697
84 BD(1)C23(C22) 23s(35.97%)p1.78(64.00%)d0.00(0.04%) 1.011568075 - -0.061477747
85 BD(1)C22(H25) 22s(29.43%)p2.40(70.52%)d0.00(0.05%) 1.233526479 - -0.138277840
86 BD(1)H25(C22) 25s(100.00%) 0.759377860 - 0.093379410
87 BD(1)C23(H24) 23s(30.04%)p2.33(69.91%)d0.00(0.05%) 1.230778910 - -0.151840041
88 BD(1)H24(C23) 24s(100.00%) 0.763024438 - 0.078025813
89 BD(1)C28(N29) 28s(47.79%)p1.09(52.19%)d0.00(0.02%) 0.854145526 - 0.056532232
90 BD(1)N29(C28) 29s(45.90%)p1.17(53.76%)d0.01(0.34%) 1.150026970 - -0.234953391
91 BD(2)C28(N29) 28s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.939974173 - -0.108139425
92 BD(2)N29(C28) 29s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.059747333 - -0.146253283
93 BD(3)C28(N29) 28s(0.01%)p99.99(99.94%)d3.13(0.05%) 0.949703865 - -0.109324342
94 BD(3)N29(C28) 29s(0.01%)p99.99(99.61%)d26.37(0.38%) 1.069822064 - -0.147822310
95 BD(1)N30(C31) 30s(33.13%)p2.02(66.84%)d0.00(0.03%) 1.257025034 - -0.328690817
96 BD(1)C31(N30) 31s(26.67%)p2.74(73.22%)d0.00(0.11%) 0.751745100 - -0.029504759
97 BD(1)N30(C34) 30s(33.13%)p2.02(66.84%)d0.00(0.03%) 1.257025034 - -0.328690817
98 BD(1)C34(N30) 34s(26.67%)p2.74(73.22%)d0.00(0.11%) 0.751745100 - -0.029504759
99 BD(1)C31(C32) 31s(34.24%)p1.92(65.72%)d0.00(0.04%) 1.000341502 - -0.063691891
100 BD(1)C32(C31) 32s(30.20%)p2.31(69.76%)d0.00(0.05%) 0.986779196 - -0.053333443
101 BD(1)C31(C46) 31s(39.01%)p1.56(60.96%)d0.00(0.03%) 1.028046327 - -0.086737976
102 BD(1)C46(C31) 46s(33.94%)p1.95(66.01%)d0.00(0.05%) 0.969060656 - -0.046285018
103 BD(2)C31(C46) 31s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.016966537 - -0.113693859
104 BD(2)C46(C31) 46s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.049345641 - -0.109380421
105 BD(1)C32(C33) 32s(32.67%)p2.06(67.29%)d0.00(0.04%) 0.997960490 - -0.059864483
106 BD(1)C33(C32) 33s(32.67%)p2.06(67.29%)d0.00(0.04%) 0.997960490 - -0.059864483
107 BD(1)C32(C43) 32s(37.03%)p1.70(62.94%)d0.00(0.03%) 1.031766773 - -0.075136183
108 BD(1)C43(C32) 43s(34.46%)p1.90(65.50%)d0.00(0.05%) 0.964441343 - -0.028410636
109 BD(2)C32(C43) 32s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.045514160 - -0.095403937
110 BD(2)C43(C32) 43s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.988397418 - -0.098802829
111 BD(1)C33(C34) 33s(30.20%)p2.31(69.76%)d0.00(0.05%) 0.986779196 - -0.053333443
112 BD(1)C34(C33) 34s(34.24%)p1.92(65.72%)d0.00(0.04%) 1.000341502 - -0.063691891
113 BD(1)C33(C38) 33s(37.03%)p1.70(62.94%)d0.00(0.03%) 1.031766773 - -0.075136183
114 BD(1)C38(C33) 38s(34.46%)p1.90(65.50%)d0.00(0.05%) 0.964441343 - -0.028410636
115 BD(2)C33(C38) 33s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.045514160 - -0.095403937
116 BD(2)C38(C33) 38s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.988397418 - -0.098802829
117 BD(1)C34(C35) 34s(39.01%)p1.56(60.96%)d0.00(0.03%) 1.028046327 - -0.086737976
118 BD(1)C35(C34) 35s(33.94%)p1.95(66.01%)d0.00(0.05%) 0.969060656 - -0.046285018
119 BD(2)C34(C35) 34s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.016966537 - -0.113693859
120 BD(2)C35(C34) 35s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.049345641 - -0.109380421
121 BD(1)C35(C36) 35s(35.95%)p1.78(64.01%)d0.00(0.04%) 1.010353152 - -0.057463260
122 BD(1)C36(C35) 36s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.979075622 - -0.047366116
123 BD(1)C35(H42) 35s(30.07%)p2.32(69.88%)d0.00(0.05%) 1.229378363 - -0.147528241
124 BD(1)H42(C35) 42s(100.00%) 0.764680261 - 0.080530899
125 BD(1)C36(C37) 36s(35.41%)p1.82(64.55%)d0.00(0.04%) 1.001141300 - -0.055238908
126 BD(1)C37(C36) 37s(34.94%)p1.86(65.02%)d0.00(0.04%) 0.994743719 - -0.051498222
127 BD(2)C36(C37) 36s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997462809 - -0.101876663
128 BD(2)C37(C36) 37s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.024400212 - -0.099521760
129 BD(1)C36(H41) 36s(29.42%)p2.40(70.53%)d0.00(0.05%) 1.232655528 - -0.135083514
130 BD(1)H41(C36) 41s(100.00%) 0.760384801 - 0.095629592
131 BD(1)C37(C38) 37s(35.31%)p1.83(64.65%)d0.00(0.04%) 0.988896265 - -0.044888359
132 BD(1)C38(C37) 38s(35.80%)p1.79(64.17%)d0.00(0.04%) 1.003951516 - -0.049614905
133 BD(1)C37(H40) 37s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.233493892 - -0.131907481
134 BD(1)H40(C37) 40s(100.00%) 0.760121717 - 0.099901398
135 BD(1)C38(H39) 38s(29.71%)p2.36(70.24%)d0.00(0.05%) 1.233962048 - -0.139050113
136 BD(1)H39(C38) 39s(100.00%) 0.759781259 - 0.093749609
137 BD(1)C43(C44) 43s(35.80%)p1.79(64.17%)d0.00(0.04%) 1.003951516 - -0.049614905
138 BD(1)C44(C43) 44s(35.31%)p1.83(64.65%)d0.00(0.04%) 0.988896265 - -0.044888359
139 BD(1)C43(H50) 43s(29.71%)p2.36(70.24%)d0.00(0.05%) 1.233962048 - -0.139050113
140 BD(1)H50(C43) 50s(100.00%) 0.759781259 - 0.093749609
141 BD(1)C44(C45) 44s(34.94%)p1.86(65.02%)d0.00(0.04%) 0.994743719 - -0.051498222
142 BD(1)C45(C44) 45s(35.41%)p1.82(64.55%)d0.00(0.04%) 1.001141300 - -0.055238908
143 BD(2)C44(C45) 44s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.024400212 - -0.099521760
144 BD(2)C45(C44) 45s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997462809 - -0.101876663
145 BD(1)C44(H49) 44s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.233493892 - -0.131907481
146 BD(1)H49(C44) 49s(100.00%) 0.760121717 - 0.099901398
147 BD(1)C45(C46) 45s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.979075622 - -0.047366116
148 BD(1)C46(C45) 46s(35.95%)p1.78(64.01%)d0.00(0.04%) 1.010353152 - -0.057463260
149 BD(1)C45(H48) 45s(29.42%)p2.40(70.53%)d0.00(0.05%) 1.232655528 - -0.135083514
150 BD(1)H48(C45) 48s(100.00%) 0.760384801 - 0.095629592
151 BD(1)C46(H47) 46s(30.07%)p2.32(69.88%)d0.00(0.05%) 1.229378363 - -0.147528241
152 BD(1)H47(C46) 47s(100.00%) 0.764680261 - 0.080530899
153 BD(1)C51(N52) 51s(47.79%)p1.09(52.19%)d0.00(0.02%) 0.854145526 - 0.056532232
154 BD(1)N52(C51) 52s(45.90%)p1.17(53.76%)d0.01(0.34%) 1.150026970 - -0.234953391
155 BD(2)C51(N52) 51s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.939974173 - -0.108139425
156 BD(2)N52(C51) 52s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.059747333 - -0.146253283
157 BD(3)C51(N52) 51s(0.01%)p99.99(99.94%)d3.13(0.05%) 0.949703865 - -0.109324342
158 BD(3)N52(C51) 52s(0.01%)p99.99(99.61%)d26.37(0.38%) 1.069822064 - -0.147822310
159 BD(1)N53(C54) 53s(33.20%)p2.01(66.77%)d0.00(0.03%) 1.258928945 - -0.331071630
160 BD(1)C54(N53) 54s(26.63%)p2.75(73.26%)d0.00(0.11%) 0.751028352 - -0.031054871
161 BD(1)N53(C57) 53s(32.89%)p2.04(67.07%)d0.00(0.03%) 1.255069934 - -0.329742539
162 BD(1)C57(N53) 57s(26.67%)p2.75(73.23%)d0.00(0.10%) 0.753451128 - -0.034429910
163 BD(1)C54(C55) 54s(34.18%)p1.92(65.78%)d0.00(0.04%) 0.999369468 - -0.063897364
164 BD(1)C55(C54) 55s(30.30%)p2.30(69.66%)d0.00(0.05%) 0.988073461 - -0.055183080
165 BD(1)C54(C69) 54s(39.10%)p1.56(60.87%)d0.00(0.03%) 1.028934522 - -0.086422844
166 BD(1)C69(C54) 69s(33.83%)p1.95(66.13%)d0.00(0.05%) 0.968178803 - -0.044891675
167 BD(2)C54(C69) 54s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.020011028 - -0.114779689
168 BD(2)C69(C54) 69s(0.00%)p1.00(99.95%)d0.00(0.04%) 1.038891924 - -0.107480121
169 BD(1)C55(C56) 55s(32.58%)p2.07(67.39%)d0.00(0.04%) 0.996910885 - -0.060846973
170 BD(1)C56(C55) 56s(32.62%)p2.06(67.34%)d0.00(0.04%) 0.998944283 - -0.061786621
171 BD(1)C55(C66) 55s(37.03%)p1.70(62.95%)d0.00(0.03%) 1.031887028 - -0.076583251
172 BD(1)C66(C55) 66s(34.44%)p1.90(65.51%)d0.00(0.05%) 0.964203479 - -0.029651140
173 BD(2)C55(C66) 55s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.044624594 - -0.097046024
174 BD(2)C66(C55) 66s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.991597031 - -0.100458838
175 BD(1)C56(C57) 56s(30.29%)p2.30(69.67%)d0.00(0.05%) 0.986611875 - -0.055327202
176 BD(1)C57(C56) 57s(34.28%)p1.92(65.68%)d0.00(0.04%) 1.000823997 - -0.065991107
177 BD(1)C56(C61) 56s(36.99%)p1.70(62.98%)d0.00(0.03%) 1.031811702 - -0.077645886
178 BD(1)C61(C56) 61s(34.47%)p1.90(65.48%)d0.00(0.05%) 0.964364952 - -0.030822874
179 BD(2)C56(C61) 56s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.042274032 - -0.097323554
180 BD(2)C61(C56) 61s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987650507 - -0.101590911
181 BD(1)C57(C58) 57s(38.98%)p1.56(61.00%)d0.00(0.03%) 1.027019659 - -0.090198155
182 BD(1)C58(C57) 58s(33.96%)p1.94(66.00%)d0.00(0.05%) 0.970078157 - -0.051021634
183 BD(2)C57(C58) 57s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.017600586 - -0.117021523
184 BD(2)C58(C57) 58s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.054135308 - -0.113806756
185 BD(1)C58(C59) 58s(35.97%)p1.78(64.00%)d0.00(0.04%) 1.011568075 - -0.061477747
186 BD(1)C59(C58) 59s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.977862181 - -0.049851697
187 BD(1)C58(H65) 58s(30.04%)p2.33(69.91%)d0.00(0.05%) 1.230778910 - -0.151840041
188 BD(1)H65(C58) 65s(100.00%) 0.763024438 - 0.078025813
189 BD(1)C59(C60) 59s(35.40%)p1.82(64.56%)d0.00(0.04%) 1.001385716 - -0.058209187
190 BD(1)C60(C59) 60s(34.94%)p1.86(65.02%)d0.00(0.04%) 0.994442688 - -0.053971970
191 BD(2)C59(C60) 59s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996998649 - -0.104742949
192 BD(2)C60(C59) 60s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.023596034 - -0.102489869
193 BD(1)C59(H64) 59s(29.43%)p2.40(70.52%)d0.00(0.05%) 1.233526479 - -0.138277840
194 BD(1)H64(C59) 64s(100.00%) 0.759377860 - 0.093379410
195 BD(1)C60(C61) 60s(35.29%)p1.83(64.67%)d0.00(0.04%) 0.989032939 - -0.047771828
196 BD(1)C61(C60) 61s(35.79%)p1.79(64.18%)d0.00(0.04%) 1.003834202 - -0.052516285
197 BD(1)C60(H63) 60s(29.73%)p2.36(70.22%)d0.00(0.05%) 1.233810820 - -0.135086355
198 BD(1)H63(C60) 63s(100.00%) 0.759847864 - 0.097145317
199 BD(1)C61(H62) 61s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.234019225 - -0.141824148
200 BD(1)H62(C61) 62s(100.00%) 0.759693530 - 0.091027601
201 BD(1)C66(C67) 66s(35.80%)p1.79(64.16%)d0.00(0.04%) 1.004300297 - -0.051043272
202 BD(1)C67(C66) 67s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.988618252 - -0.045893450
203 BD(1)C66(H73) 66s(29.71%)p2.36(70.24%)d0.00(0.05%) 1.233402901 - -0.140505287
204 BD(1)H73(C66) 73s(100.00%) 0.760394618 - 0.091687734
205 BD(1)C67(C68) 67s(34.98%)p1.86(64.98%)d0.00(0.04%) 0.995957061 - -0.052439504
206 BD(1)C68(C67) 68s(35.36%)p1.83(64.60%)d0.00(0.04%) 1.000048049 - -0.055104691
207 BD(2)C67(C68) 67s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.022248732 - -0.100767567
208 BD(2)C68(C67) 68s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995875327 - -0.101645755
209 BD(1)C67(H72) 67s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.233300383 - -0.133279496
210 BD(1)H72(C67) 72s(100.00%) 0.760497350 - 0.098371378
211 BD(1)C68(C69) 68s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.979402357 - -0.047099816
212 BD(1)C69(C68) 69s(35.77%)p1.79(64.19%)d0.00(0.04%) 1.009857704 - -0.056536243
213 BD(1)C68(H71) 68s(29.46%)p2.39(70.49%)d0.00(0.05%) 1.234351235 - -0.134791508
214 BD(1)H71(C68) 71s(100.00%) 0.758575794 - 0.097885091
215 BD(1)C69(H70) 69s(30.37%)p2.29(69.58%)d0.00(0.05%) 1.235565207 - -0.145399426
216 BD(1)H70(C69) 70s(100.00%) 0.758369094 - 0.088975149
217 BD(1)N74(C75) 74s(33.09%)p2.02(66.88%)d0.00(0.03%) 1.255569607 - -0.327422916
218 BD(1)C75(N74) 75s(26.77%)p2.73(73.13%)d0.00(0.10%) 0.754453481 - -0.031134993
219 BD(1)N74(C78) 74s(33.09%)p2.02(66.88%)d0.00(0.03%) 1.255569607 - -0.327422916
220 BD(1)C78(N74) 78s(26.77%)p2.73(73.13%)d0.00(0.10%) 0.754453481 - -0.031134993
221 BD(1)C75(C76) 75s(34.15%)p1.93(65.81%)d0.00(0.04%) 0.999629889 - -0.063781579
222 BD(1)C76(C75) 76s(30.32%)p2.30(69.63%)d0.00(0.05%) 0.987850702 - -0.054777574
223 BD(1)C75(C90) 75s(39.01%)p1.56(60.97%)d0.00(0.03%) 1.027222296 - -0.086935607
224 BD(1)C90(C75) 90s(33.89%)p1.95(66.07%)d0.00(0.05%) 0.969894337 - -0.047633774
225 BD(2)C75(C90) 75s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.016776132 - -0.114971899
226 BD(2)C90(C75) 90s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.049082522 - -0.110613764
227 BD(1)C76(C77) 76s(32.59%)p2.07(67.37%)d0.00(0.04%) 0.997907297 - -0.060231861
228 BD(1)C77(C76) 77s(32.59%)p2.07(67.37%)d0.00(0.04%) 0.997907297 - -0.060231861
229 BD(1)C76(C87) 76s(36.98%)p1.70(62.99%)d0.00(0.03%) 1.031567215 - -0.076689740
230 BD(1)C87(C76) 87s(34.48%)p1.90(65.48%)d0.00(0.05%) 0.964646980 - -0.030116421
231 BD(2)C76(C87) 76s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.043939122 - -0.096683767
232 BD(2)C87(C76) 87s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990234104 - -0.101149073
233 BD(1)C77(C78) 77s(30.32%)p2.30(69.63%)d0.00(0.05%) 0.987850702 - -0.054777574
234 BD(1)C78(C77) 78s(34.15%)p1.93(65.81%)d0.00(0.04%) 0.999629889 - -0.063781579
235 BD(1)C77(C82) 77s(36.98%)p1.70(62.99%)d0.00(0.03%) 1.031567215 - -0.076689740
236 BD(1)C82(C77) 82s(34.48%)p1.90(65.48%)d0.00(0.05%) 0.964646980 - -0.030116421
237 BD(2)C77(C82) 77s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.043939122 - -0.096683767
238 BD(2)C82(C77) 82s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990234104 - -0.101149073
239 BD(1)C78(C79) 78s(39.01%)p1.56(60.97%)d0.00(0.03%) 1.027222296 - -0.086935607
240 BD(1)C79(C78) 79s(33.89%)p1.95(66.07%)d0.00(0.05%) 0.969894337 - -0.047633774
241 BD(2)C78(C79) 78s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.016776132 - -0.114971899
242 BD(2)C79(C78) 79s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.049082522 - -0.110613764
243 BD(1)C79(C80) 79s(35.81%)p1.79(64.15%)d0.00(0.04%) 1.010842716 - -0.058816749
244 BD(1)C80(C79) 80s(35.16%)p1.84(64.80%)d0.00(0.04%) 0.978618776 - -0.048132371
245 BD(1)C79(H86) 79s(30.27%)p2.30(69.68%)d0.00(0.05%) 1.234493421 - -0.148095597
246 BD(1)H86(C79) 86s(100.00%) 0.759577839 - 0.085238936
247 BD(1)C80(C81) 80s(35.36%)p1.83(64.60%)d0.00(0.04%) 1.000626666 - -0.056575960
248 BD(1)C81(C80) 81s(34.96%)p1.86(65.00%)d0.00(0.04%) 0.995288026 - -0.053073889
249 BD(2)C80(C81) 80s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996793475 - -0.103178792
250 BD(2)C81(C80) 81s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.025090221 - -0.101916035
251 BD(1)C80(H85) 80s(29.44%)p2.40(70.51%)d0.00(0.05%) 1.234124197 - -0.136441067
252 BD(1)H85(C80) 85s(100.00%) 0.758813455 - 0.095916097
253 BD(1)C81(C82) 81s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.988903916 - -0.046786015
254 BD(1)C82(C81) 82s(35.80%)p1.79(64.16%)d0.00(0.04%) 1.004016425 - -0.051738708
255 BD(1)C81(H84) 81s(29.71%)p2.36(70.23%)d0.00(0.05%) 1.233061664 - -0.134369130
256 BD(1)H84(C81) 84s(100.00%) 0.760784665 - 0.097023822
257 BD(1)C82(H83) 82s(29.68%)p2.37(70.27%)d0.00(0.05%) 1.233142374 - -0.141144230
258 BD(1)H83(C82) 83s(100.00%) 0.760687743 - 0.090710409
259 BD(1)C87(C88) 87s(35.80%)p1.79(64.16%)d0.00(0.04%) 1.004016425 - -0.051738708
260 BD(1)C88(C87) 88s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.988903916 - -0.046786015
261 BD(1)C87(H94) 87s(29.68%)p2.37(70.27%)d0.00(0.05%) 1.233142374 - -0.141144230
262 BD(1)H94(C87) 94s(100.00%) 0.760687743 - 0.090710409
263 BD(1)C88(C89) 88s(34.96%)p1.86(65.00%)d0.00(0.04%) 0.995288026 - -0.053073889
264 BD(1)C89(C88) 89s(35.36%)p1.83(64.60%)d0.00(0.04%) 1.000626666 - -0.056575960
265 BD(2)C88(C89) 88s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.025090221 - -0.101916035
266 BD(2)C89(C88) 89s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996793475 - -0.103178792
267 BD(1)C88(H93) 88s(29.71%)p2.36(70.23%)d0.00(0.05%) 1.233061664 - -0.134369130
268 BD(1)H93(C88) 93s(100.00%) 0.760784665 - 0.097023822
269 BD(1)C89(C90) 89s(35.16%)p1.84(64.80%)d0.00(0.04%) 0.978618776 - -0.048132371
270 BD(1)C90(C89) 90s(35.81%)p1.79(64.15%)d0.00(0.04%) 1.010842716 - -0.058816749
271 BD(1)C89(H92) 89s(29.44%)p2.40(70.51%)d0.00(0.05%) 1.234124197 - -0.136441067
272 BD(1)H92(C89) 92s(100.00%) 0.758813455 - 0.095916097
273 BD(1)C90(H91) 90s(30.27%)p2.30(69.68%)d0.00(0.05%) 1.234493421 - -0.148095597
274 BD(1)H91(C90) 91s(100.00%) 0.759577839 - 0.085238936
275 CR(1)C1 s(100.00%) 1.998863163 - -10.140521168
276 CR(1)C2 s(100.00%) 1.998921489 - -10.146645249
277 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998707613 - -10.117632648
278 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998920937 - -10.143664814
279 CR(1)C5 s(100.00%) 1.998709006 - -10.117631897
280 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998921176 - -10.146649256
281 CR(1)N7 s(100.00%)p0.00(0.00%) 1.999213002 - -14.218633673
282 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998956242 - -10.089453293
283 CR(1)C9 s(100.00%) 1.998969106 - -10.040580928
284 CR(1)C10 s(100.00%) 1.998977727 - -10.040242749
285 CR(1)C11 s(100.00%)p0.00(0.00%) 1.998952180 - -10.088163137
286 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999002545 - -10.046282132
287 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999124041 - -10.048782796
288 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999117604 - -10.043704453
289 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999037161 - -10.045399994
290 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999037888 - -10.047116031
291 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999117879 - -10.045457727
292 CR(1)C22 s(100.00%)p0.00(0.00%) 1.999119879 - -10.051674089
293 CR(1)C23 s(100.00%)p0.00(0.00%) 1.998994569 - -10.050740292
294 CR(1)C28 s(100.00%)p0.00(0.00%) 1.999378354 - -10.107450994
295 CR(1)N29 s(100.00%)p0.00(0.00%) 1.999638619 - -14.089722302
296 CR(1)N30 s(100.00%)p0.00(0.00%) 1.999211238 - -14.215467216
297 CR(1)C31 s(100.00%)p0.00(0.00%) 1.998963100 - -10.087118266
298 CR(1)C32 s(100.00%) 1.998977928 - -10.038972824
299 CR(1)C33 s(100.00%) 1.998977928 - -10.038972824
300 CR(1)C34 s(100.00%)p0.00(0.00%) 1.998963100 - -10.087118266
301 CR(1)C35 s(100.00%)p0.00(0.00%) 1.998997390 - -10.048292406
302 CR(1)C36 s(100.00%)p0.00(0.00%) 1.999126905 - -10.049094368
303 CR(1)C37 s(100.00%)p0.00(0.00%) 1.999118960 - -10.042583193
304 CR(1)C38 s(100.00%)p0.00(0.00%) 1.999037705 - -10.044383963
305 CR(1)C43 s(100.00%)p0.00(0.00%) 1.999037705 - -10.044383963
306 CR(1)C44 s(100.00%)p0.00(0.00%) 1.999118960 - -10.042583193
307 CR(1)C45 s(100.00%)p0.00(0.00%) 1.999126905 - -10.049094368
308 CR(1)C46 s(100.00%)p0.00(0.00%) 1.998997390 - -10.048292406
309 CR(1)C51 s(100.00%)p0.00(0.00%) 1.999378354 - -10.107450994
310 CR(1)N52 s(100.00%)p0.00(0.00%) 1.999638619 - -14.089722302
311 CR(1)N53 s(100.00%)p0.00(0.00%) 1.999213002 - -14.218633673
312 CR(1)C54 s(100.00%)p0.00(0.00%) 1.998952180 - -10.088163137
313 CR(1)C55 s(100.00%) 1.998977727 - -10.040242749
314 CR(1)C56 s(100.00%) 1.998969106 - -10.040580928
315 CR(1)C57 s(100.00%)p0.00(0.00%) 1.998956242 - -10.089453293
316 CR(1)C58 s(100.00%)p0.00(0.00%) 1.998994569 - -10.050740292
317 CR(1)C59 s(100.00%)p0.00(0.00%) 1.999119879 - -10.051674089
318 CR(1)C60 s(100.00%)p0.00(0.00%) 1.999117879 - -10.045457727
319 CR(1)C61 s(100.00%)p0.00(0.00%) 1.999037888 - -10.047116031
320 CR(1)C66 s(100.00%)p0.00(0.00%) 1.999037161 - -10.045399994
321 CR(1)C67 s(100.00%)p0.00(0.00%) 1.999117604 - -10.043704453
322 CR(1)C68 s(100.00%)p0.00(0.00%) 1.999124041 - -10.048782796
323 CR(1)C69 s(100.00%)p0.00(0.00%) 1.999002545 - -10.046282132
324 CR(1)N74 s(100.00%)p0.00(0.00%) 1.999212916 - -14.217369754
325 CR(1)C75 s(100.00%)p0.00(0.00%) 1.998951051 - -10.087684680
326 CR(1)C76 s(100.00%) 1.998971893 - -10.039487954
327 CR(1)C77 s(100.00%) 1.998971893 - -10.039487954
328 CR(1)C78 s(100.00%)p0.00(0.00%) 1.998951051 - -10.087684680
329 CR(1)C79 s(100.00%)p0.00(0.00%) 1.999001043 - -10.046986177
330 CR(1)C80 s(100.00%)p0.00(0.00%) 1.999118001 - -10.049818407
331 CR(1)C81 s(100.00%)p0.00(0.00%) 1.999116840 - -10.044403920
332 CR(1)C82 s(100.00%)p0.00(0.00%) 1.999037654 - -10.046126492
333 CR(1)C87 s(100.00%)p0.00(0.00%) 1.999037654 - -10.046126492
334 CR(1)C88 s(100.00%)p0.00(0.00%) 1.999116840 - -10.044403920
335 CR(1)C89 s(100.00%)p0.00(0.00%) 1.999118001 - -10.049818407
336 CR(1)C90 s(100.00%)p0.00(0.00%) 1.999001043 - -10.046986177
337 LP(1)N7 s(0.03%)p99.99(99.97%)d0.06(0.00%) 1.662409972 - -0.269044031
338 LP(1)N29 s(54.16%)p0.85(45.78%)d0.00(0.06%) 1.968290608 - -0.524222584
339 LP(1)N30 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.670115141 - -0.267304765
340 LP(1)N52 s(54.16%)p0.85(45.78%)d0.00(0.06%) 1.968290608 - -0.524222584
341 LP(1)N53 s(0.03%)p99.99(99.97%)d0.06(0.00%) 1.662409972 - -0.269044031
342 LP(1)N74 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.664354674 - -0.266887123
343 RY*(1)C1 s(0.07%)p99.99(96.18%)d51.83(3.75%) 0.004999908 - 1.273868841
344 RY*(2)C1 s(0.00%)p1.00(95.68%)d0.05(4.32%) 0.004900628 - 0.995742625
345 RY*(3)C1 s(0.00%)p1.00(94.84%)d0.05(5.16%) 0.002795508 - 0.926932021
346 RY*(4)C1 s(99.12%)p0.00(0.01%)d0.01(0.86%) 0.001312315 - 1.155569398
347 RY*(5)C1 s(0.00%)p1.00(4.78%)d19.91(95.21%) 0.001307300 - 2.246509348
348 RY*(6)C1 s(0.92%)p0.07(0.07%)d99.99(99.01%) 0.000658406 - 1.909782209
349 RY*(7)C1 s(0.00%)p1.00(4.71%)d20.23(95.29%) 0.000184017 - 2.137552462
350 RY*(8)C1 s(1.54%)p2.40(3.70%)d61.38(94.75%) 0.000129427 - 2.413244762
351 RY*(9)C1 s(94.79%)p0.00(0.13%)d0.05(5.08%) 0.000086876 - 4.189030466
352 RY*(10)C1 s(3.63%)p0.00(0.00%)d26.54(96.37%) 0.000036412 - 2.413293277
353 RY*(1)C2 s(0.13%)p99.99(96.14%)d28.56(3.73%) 0.005537808 - 1.242260696
354 RY*(2)C2 s(0.03%)p99.99(95.55%)d99.99(4.42%) 0.004622450 - 1.010064923
355 RY*(3)C2 s(0.09%)p99.99(95.79%)d47.54(4.13%) 0.003029412 - 0.903105023
356 RY*(4)C2 s(3.36%)p1.12(3.76%)d27.65(92.88%) 0.001356295 - 2.225977389
357 RY*(5)C2 s(96.21%)p0.00(0.05%)d0.04(3.74%) 0.001240167 - 1.196128158
358 RY*(6)C2 s(0.20%)p1.12(0.23%)d99.99(99.57%) 0.000756129 - 1.910950133
359 RY*(7)C2 s(0.03%)p99.99(4.79%)d99.99(95.18%) 0.000190029 - 2.126161150
360 RY*(8)C2 s(2.46%)p1.43(3.51%)d38.23(94.03%) 0.000133804 - 2.430782555
361 RY*(9)C2 s(88.31%)p0.00(0.28%)d0.13(11.41%) 0.000085469 - 4.066353088
362 RY*(10)C2 s(9.26%)p0.00(0.02%)d9.80(90.72%) 0.000035059 - 2.483089948
363 RY*(1)C3 s(0.56%)p99.99(95.55%)d7.01(3.89%) 0.005236666 - 1.477403648
364 RY*(2)C3 s(0.46%)p99.99(94.13%)d11.74(5.41%) 0.002350283 - 1.183135762
365 RY*(3)C3 s(71.39%)p0.38(26.84%)d0.02(1.78%) 0.001216175 - 1.105961769
366 RY*(4)C3 s(26.62%)p2.49(66.29%)d0.27(7.08%) 0.000919370 - 1.025590770
367 RY*(5)C3 s(0.31%)p1.91(0.60%)d99.99(99.08%) 0.000742161 - 1.906436661
368 RY*(6)C3 s(0.47%)p12.82(6.01%)d99.99(93.52%) 0.000414032 - 1.864393068
369 RY*(7)C3 s(0.16%)p34.18(5.33%)d99.99(94.51%) 0.000394438 - 2.356797899
370 RY*(8)C3 s(89.47%)p0.01(0.86%)d0.11(9.68%) 0.000102028 - 3.773912900
371 RY*(9)C3 s(3.56%)p1.26(4.47%)d25.85(91.97%) 0.000068279 - 2.436830111
372 RY*(10)C3 s(7.05%)p0.00(0.01%)d13.18(92.94%) 0.000022533 - 2.474008400
373 RY*(1)C4 s(0.50%)p99.99(95.46%)d8.16(4.05%) 0.005871979 - 1.291081917
374 RY*(2)C4 s(0.00%)p1.00(95.52%)d0.05(4.48%) 0.004496862 - 0.885974134
375 RY*(3)C4 s(0.00%)p1.00(98.73%)d0.01(1.26%) 0.003544800 - 0.897203459
376 RY*(4)C4 s(1.60%)p0.81(1.29%)d60.58(97.11%) 0.001347732 - 2.331180631
377 RY*(5)C4 s(89.72%)p0.00(0.30%)d0.11(9.98%) 0.001192785 - 1.294363184
378 RY*(6)C4 s(7.99%)p0.04(0.31%)d11.47(91.70%) 0.000783320 - 1.841221760
379 RY*(7)C4 s(0.00%)p1.00(4.44%)d21.52(95.56%) 0.000207417 - 2.095478935
380 RY*(8)C4 s(0.03%)p99.99(4.02%)d99.99(95.95%) 0.000143535 - 2.387357725
381 RY*(9)C4 s(85.05%)p0.00(0.05%)d0.18(14.90%) 0.000087154 - 3.968955657
382 RY*(10)C4 s(15.18%)p0.00(0.01%)d5.59(84.81%) 0.000029487 - 2.569209393
383 RY*(1)C5 s(0.54%)p99.99(95.54%)d7.19(3.91%) 0.005242795 - 1.477415327
384 RY*(2)C5 s(0.48%)p99.99(94.09%)d11.33(5.43%) 0.002350801 - 1.183211973
385 RY*(3)C5 s(71.21%)p0.37(26.43%)d0.03(2.37%) 0.001222865 - 1.111933735
386 RY*(4)C5 s(25.78%)p2.59(66.89%)d0.28(7.33%) 0.000917636 - 1.023661948
387 RY*(5)C5 s(1.36%)p0.37(0.51%)d72.28(98.13%) 0.000743926 - 1.901165939
388 RY*(6)C5 s(0.57%)p10.74(6.14%)d99.99(93.28%) 0.000414476 - 1.856785556
389 RY*(7)C5 s(0.02%)p99.99(5.15%)d99.99(94.83%) 0.000394639 - 2.365599497
390 RY*(8)C5 s(89.46%)p0.01(0.86%)d0.11(9.68%) 0.000102028 - 3.773852798
391 RY*(9)C5 s(3.56%)p1.26(4.47%)d25.80(91.96%) 0.000068315 - 2.436884098
392 RY*(10)C5 s(7.05%)p0.00(0.01%)d13.19(92.95%) 0.000022532 - 2.473997771
393 RY*(1)C6 s(0.13%)p99.99(96.15%)d28.97(3.72%) 0.005535229 - 1.243562662
394 RY*(2)C6 s(0.03%)p99.99(95.61%)d99.99(4.37%) 0.004616251 - 1.009194571
395 RY*(3)C6 s(0.10%)p99.99(96.21%)d36.76(3.69%) 0.003040929 - 0.893366023
396 RY*(4)C6 s(1.87%)p1.52(2.85%)d50.82(95.28%) 0.001363843 - 2.256775442
397 RY*(5)C6 s(97.83%)p0.00(0.05%)d0.02(2.12%) 0.001242460 - 1.181749796
398 RY*(6)C6 s(0.06%)p10.56(0.63%)d99.99(99.31%) 0.000771382 - 1.901498496
399 RY*(7)C6 s(0.05%)p99.99(4.82%)d99.99(95.13%) 0.000190651 - 2.128197476
400 RY*(8)C6 s(2.46%)p1.42(3.51%)d38.15(94.03%) 0.000133813 - 2.430902402
401 RY*(9)C6 s(88.29%)p0.00(0.28%)d0.13(11.43%) 0.000085458 - 4.066046016
402 RY*(10)C6 s(9.26%)p0.00(0.02%)d9.80(90.72%) 0.000035059 - 2.483068114
403 RY*(1)N7 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.004378884 - 1.009444461
404 RY*(2)N7 s(8.52%)p8.16(69.49%)d2.58(21.99%) 0.001828808 - 1.992415127
405 RY*(3)N7 s(0.41%)p99.99(87.64%)d29.46(11.96%) 0.001214443 - 1.484181919
406 RY*(4)N7 s(2.30%)p0.14(0.33%)d42.36(97.38%) 0.000703954 - 1.912446497
407 RY*(5)N7 s(0.37%)p5.29(1.95%)d99.99(97.68%) 0.000513986 - 2.277537487
408 RY*(6)N7 s(68.42%)p0.30(20.51%)d0.16(11.06%) 0.000365173 - 1.736133398
409 RY*(7)N7 s(0.26%)p41.84(10.90%)d99.99(88.84%) 0.000202092 - 2.254020210
410 RY*(8)N7 s(18.26%)p0.39(7.06%)d4.09(74.68%) 0.000130159 - 2.553527176
411 RY*(9)N7 s(4.76%)p0.63(3.01%)d19.38(92.23%) 0.000059981 - 2.198314259
412 RY*(10)N7 s(96.76%)p0.00(0.02%)d0.03(3.21%) 0.000023938 - 4.093906672
413 RY*(1)C8 s(1.68%)p55.54(93.30%)d2.99(5.02%) 0.005864696 - 1.220781371
414 RY*(2)C8 s(0.03%)p99.99(91.35%)d99.99(8.62%) 0.004302242 - 1.306977445
415 RY*(3)C8 s(0.87%)p43.40(37.63%)d70.94(61.51%) 0.001915198 - 1.506825611
416 RY*(4)C8 s(94.57%)p0.03(3.08%)d0.02(2.35%) 0.001153195 - 1.079536282
417 RY*(5)C8 s(0.05%)p99.99(41.02%)d99.99(58.92%) 0.000804390 - 1.472084365
418 RY*(6)C8 s(0.22%)p92.33(20.31%)d99.99(79.47%) 0.000699196 - 1.664316707
419 RY*(7)C8 s(1.15%)p7.76(8.90%)d78.45(89.96%) 0.000180516 - 2.317173418
420 RY*(8)C8 s(15.31%)p0.25(3.85%)d5.28(80.84%) 0.000123885 - 2.671479519
421 RY*(9)C8 s(69.12%)p0.01(0.65%)d0.44(30.22%) 0.000074169 - 3.851009546
422 RY*(10)C8 s(17.07%)p0.00(0.05%)d4.86(82.88%) 0.000025357 - 2.616192767
423 RY*(1)C9 s(3.16%)p29.51(93.14%)d1.17(3.71%) 0.006011094 - 1.252467308
424 RY*(2)C9 s(0.29%)p99.99(92.74%)d24.13(6.98%) 0.003777764 - 1.469941270
425 RY*(3)C9 s(0.00%)p1.00(23.01%)d3.35(76.99%) 0.000919270 - 1.659380026
426 RY*(4)C9 s(9.66%)p5.75(55.50%)d3.61(34.84%) 0.000543498 - 1.185501475
427 RY*(5)C9 s(79.63%)p0.18(14.63%)d0.07(5.74%) 0.000459404 - 1.143169201
428 RY*(6)C9 s(4.09%)p2.70(11.02%)d20.78(84.90%) 0.000403203 - 1.766307581
429 RY*(7)C9 s(33.36%)p0.10(3.23%)d1.90(63.42%) 0.000104148 - 3.055821038
430 RY*(8)C9 s(11.09%)p0.36(3.94%)d7.66(84.97%) 0.000086756 - 2.486078099
431 RY*(9)C9 s(44.12%)p0.06(2.81%)d1.20(53.07%) 0.000066742 - 3.236989921
432 RY*(10)C9 s(14.72%)p0.00(0.02%)d5.79(85.26%) 0.000017396 - 2.609867316
433 RY*(1)C10 s(3.28%)p28.34(92.93%)d1.16(3.79%) 0.005961299 - 1.259832240
434 RY*(2)C10 s(0.30%)p99.99(92.62%)d23.76(7.08%) 0.003742845 - 1.467720234
435 RY*(3)C10 s(0.08%)p99.99(18.09%)d99.99(81.83%) 0.000902464 - 1.721730548
436 RY*(4)C10 s(1.46%)p53.44(77.94%)d14.13(20.60%) 0.000486704 - 0.979885830
437 RY*(5)C10 s(76.04%)p0.09(6.92%)d0.22(17.03%) 0.000462724 - 1.272911020
438 RY*(6)C10 s(15.33%)p0.10(1.48%)d5.43(83.19%) 0.000418421 - 1.783544102
439 RY*(7)C10 s(34.61%)p0.09(3.10%)d1.80(62.29%) 0.000103155 - 3.077300775
440 RY*(8)C10 s(51.72%)p0.07(3.42%)d0.87(44.87%) 0.000071320 - 3.122594080
441 RY*(9)C10 s(2.34%)p1.50(3.51%)d40.30(94.16%) 0.000079003 - 2.569185670
442 RY*(10)C10 s(14.95%)p0.00(0.01%)d5.69(85.04%) 0.000017297 - 2.615524407
443 RY*(1)C11 s(1.62%)p57.64(93.33%)d3.12(5.05%) 0.005978558 - 1.237050159
444 RY*(2)C11 s(0.04%)p99.99(91.02%)d99.99(8.94%) 0.004279862 - 1.300281636
445 RY*(3)C11 s(1.13%)p35.43(40.02%)d52.10(58.85%) 0.001975150 - 1.469347825
446 RY*(4)C11 s(92.66%)p0.05(4.45%)d0.03(2.89%) 0.001089935 - 1.051193054
447 RY*(5)C11 s(0.13%)p99.99(16.02%)d99.99(83.85%) 0.000755098 - 1.747720827
448 RY*(6)C11 s(1.47%)p28.23(41.58%)d38.66(56.94%) 0.000632645 - 1.401593298
449 RY*(7)C11 s(1.76%)p5.09(8.95%)d50.82(89.30%) 0.000177528 - 2.325783224
450 RY*(8)C11 s(14.77%)p0.28(4.19%)d5.49(81.04%) 0.000123019 - 2.640675626
451 RY*(9)C11 s(73.24%)p0.01(0.53%)d0.36(26.22%) 0.000072275 - 3.897992096
452 RY*(10)C11 s(13.25%)p0.00(0.03%)d6.54(86.72%) 0.000018630 - 2.518066075
453 RY*(1)C12 s(0.02%)p99.99(92.28%)d99.99(7.70%) 0.003971193 - 1.309602711
454 RY*(2)C12 s(1.69%)p57.32(96.88%)d0.84(1.43%) 0.002810457 - 0.784768359
455 RY*(3)C12 s(0.39%)p99.99(65.25%)d88.14(34.36%) 0.000898645 - 1.099796265
456 RY*(4)C12 s(17.45%)p1.42(24.75%)d3.31(57.80%) 0.000551599 - 1.524008870
457 RY*(5)C12 s(78.51%)p0.12(9.04%)d0.16(12.46%) 0.000412983 - 1.275806764
458 RY*(6)C12 s(2.95%)p0.66(1.94%)d32.22(95.11%) 0.000074311 - 2.463039470
459 RY*(7)C12 s(70.72%)p0.01(0.52%)d0.41(28.76%) 0.000038425 - 3.576174388
460 RY*(8)C12 s(0.75%)p3.88(2.92%)d99.99(96.33%) 0.000047677 - 2.078037024
461 RY*(9)C12 s(7.19%)p0.86(6.19%)d12.04(86.61%) 0.000025976 - 2.098271318
462 RY*(10)C12 s(20.35%)p0.02(0.38%)d3.89(79.27%) 0.000013750 - 2.632324868
463 RY*(1)C13 s(0.58%)p99.99(92.43%)d11.95(6.99%) 0.004932098 - 1.284491542
464 RY*(2)C13 s(0.01%)p99.99(98.71%)d99.99(1.28%) 0.002796171 - 0.718251247
465 RY*(3)C13 s(0.06%)p78.47(4.37%)d99.99(95.57%) 0.000741021 - 1.893720971
466 RY*(4)C13 s(0.09%)p99.99(86.96%)d99.99(12.95%) 0.000563705 - 0.763132040
467 RY*(5)C13 s(93.48%)p0.00(0.33%)d0.07(6.20%) 0.000248668 - 1.201803755
468 RY*(6)C13 s(5.12%)p0.25(1.26%)d18.27(93.61%) 0.000094782 - 2.338572709
469 RY*(7)C13 s(48.50%)p0.01(0.33%)d1.05(51.17%) 0.000046606 - 3.308272482
470 RY*(8)C13 s(1.63%)p4.73(7.72%)d55.54(90.65%) 0.000006286 - 1.837807690
471 RY*(9)C13 s(8.32%)p0.56(4.68%)d10.46(87.00%) 0.000010412 - 2.235294658
472 RY*(10)C13 s(42.25%)p0.08(3.34%)d1.29(54.41%) 0.000009486 - 2.913021380
473 RY*(1)C14 s(0.33%)p99.99(92.41%)d21.71(7.26%) 0.004678656 - 1.286160126
474 RY*(2)C14 s(0.02%)p99.99(98.71%)d55.56(1.27%) 0.002784862 - 0.712335256
475 RY*(3)C14 s(0.00%)p1.00(30.17%)d2.31(69.83%) 0.000695181 - 1.540097432
476 RY*(4)C14 s(0.07%)p99.99(61.19%)d99.99(38.74%) 0.000532104 - 1.114716533
477 RY*(5)C14 s(96.15%)p0.00(0.11%)d0.04(3.74%) 0.000226191 - 1.198521197
478 RY*(6)C14 s(1.87%)p0.70(1.31%)d51.70(96.82%) 0.000099264 - 2.352969828
479 RY*(7)C14 s(48.51%)p0.01(0.56%)d1.05(50.93%) 0.000045682 - 3.319267202
480 RY*(8)C14 s(21.79%)p0.28(6.05%)d3.31(72.16%) 0.000006912 - 2.361341546
481 RY*(9)C14 s(6.52%)p0.70(4.57%)d13.64(88.91%) 0.000010513 - 2.238715919
482 RY*(10)C14 s(24.77%)p0.20(5.06%)d2.83(70.18%) 0.000003380 - 2.374011747
483 RY*(1)C15 s(0.46%)p99.99(91.94%)d16.58(7.60%) 0.004426438 - 1.292770290
484 RY*(2)C15 s(0.29%)p99.99(97.72%)d6.84(1.99%) 0.002506422 - 0.745674892
485 RY*(3)C15 s(0.03%)p99.99(31.62%)d99.99(68.35%) 0.000847044 - 1.525384045
486 RY*(4)C15 s(1.49%)p41.90(62.37%)d24.28(36.14%) 0.000432188 - 1.098907557
487 RY*(5)C15 s(94.65%)p0.01(1.18%)d0.04(4.17%) 0.000364711 - 1.319502918
488 RY*(6)C15 s(3.23%)p0.57(1.85%)d29.43(94.93%) 0.000077344 - 2.450596206
489 RY*(7)C15 s(74.93%)p0.00(0.26%)d0.33(24.80%) 0.000038987 - 3.595051722
490 RY*(8)C15 s(2.11%)p3.17(6.70%)d43.15(91.19%) 0.000019283 - 2.033702177
491 RY*(9)C15 s(19.62%)p0.09(1.71%)d4.01(78.67%) 0.000020561 - 2.612778510
492 RY*(10)C15 s(3.24%)p1.48(4.79%)d28.40(91.97%) 0.000016085 - 1.952038837
493 RY*(1)H16 s(100.00%) 0.000881765 - 0.573651466
494 RY*(1)H17 s(100.00%) 0.000757339 - 0.566652934
495 RY*(1)H18 s(100.00%) 0.000790681 - 0.566946860
496 RY*(1)H19 s(100.00%) 0.001206764 - 0.708198390
497 RY*(1)C20 s(0.50%)p99.99(91.91%)d15.21(7.59%) 0.004442487 - 1.292319730
498 RY*(2)C20 s(0.25%)p99.99(97.78%)d7.77(1.97%) 0.002490182 - 0.745266050
499 RY*(3)C20 s(0.03%)p99.99(29.79%)d99.99(70.18%) 0.000840042 - 1.548551979
500 RY*(4)C20 s(0.78%)p82.97(64.85%)d43.97(34.37%) 0.000433424 - 1.067306091
501 RY*(5)C20 s(95.37%)p0.01(0.70%)d0.04(3.93%) 0.000361335 - 1.322531101
502 RY*(6)C20 s(3.09%)p0.59(1.82%)d30.74(95.08%) 0.000078040 - 2.447140694
503 RY*(7)C20 s(74.59%)p0.00(0.29%)d0.34(25.12%) 0.000039394 - 3.598287981
504 RY*(8)C20 s(6.80%)p0.52(3.51%)d13.18(89.68%) 0.000016194 - 2.216322815
505 RY*(9)C20 s(11.72%)p0.51(5.93%)d7.03(82.35%) 0.000023270 - 2.317969311
506 RY*(10)C20 s(6.90%)p0.51(3.54%)d12.99(89.56%) 0.000016693 - 2.060765201
507 RY*(1)C21 s(0.34%)p99.99(92.44%)d21.04(7.22%) 0.004690023 - 1.284781140
508 RY*(2)C21 s(0.03%)p99.99(98.71%)d40.56(1.26%) 0.002779809 - 0.710424076
509 RY*(3)C21 s(0.01%)p1.00(38.29%)d1.61(61.70%) 0.000706385 - 1.428488195
510 RY*(4)C21 s(0.04%)p99.99(53.28%)d99.99(46.68%) 0.000535112 - 1.220935688
511 RY*(5)C21 s(96.80%)p0.00(0.09%)d0.03(3.10%) 0.000227114 - 1.190265990
512 RY*(6)C21 s(1.19%)p1.10(1.31%)d82.03(97.50%) 0.000099704 - 2.354574958
513 RY*(7)C21 s(47.53%)p0.01(0.58%)d1.09(51.89%) 0.000045730 - 3.301962352
514 RY*(8)C21 s(13.87%)p0.49(6.87%)d5.72(79.27%) 0.000004010 - 2.104642602
515 RY*(9)C21 s(0.71%)p9.32(6.62%)d99.99(92.67%) 0.000012421 - 2.074338887
516 RY*(10)C21 s(39.52%)p0.05(1.94%)d1.48(58.54%) 0.000003973 - 2.811585124
517 RY*(1)C22 s(0.56%)p99.99(92.56%)d12.18(6.87%) 0.004948675 - 1.277887400
518 RY*(2)C22 s(0.05%)p99.99(98.67%)d27.84(1.28%) 0.002829254 - 0.713170074
519 RY*(3)C22 s(0.03%)p2.28(0.06%)d99.99(99.92%) 0.000747084 - 1.949528718
520 RY*(4)C22 s(0.10%)p99.99(91.60%)d86.65(8.31%) 0.000605579 - 0.697256353
521 RY*(5)C22 s(93.38%)p0.00(0.28%)d0.07(6.34%) 0.000263125 - 1.207539965
522 RY*(6)C22 s(5.87%)p0.23(1.33%)d15.82(92.81%) 0.000093146 - 2.346958898
523 RY*(7)C22 s(46.27%)p0.01(0.29%)d1.15(53.44%) 0.000045977 - 3.250477038
524 RY*(8)C22 s(0.65%)p10.29(6.72%)d99.99(92.62%) 0.000012488 - 2.071630674
525 RY*(9)C22 s(52.85%)p0.01(0.60%)d0.88(46.56%) 0.000007009 - 3.163281380
526 RY*(10)C22 s(0.29%)p27.66(8.03%)d99.99(91.68%) 0.000005635 - 1.786842802
527 RY*(1)C23 s(0.09%)p99.99(91.87%)d87.59(8.04%) 0.003846507 - 1.303262354
528 RY*(2)C23 s(1.39%)p69.64(96.98%)d1.17(1.63%) 0.002674690 - 0.791529779
529 RY*(3)C23 s(0.19%)p99.99(63.97%)d99.99(35.84%) 0.000868667 - 1.117411173
530 RY*(4)C23 s(2.25%)p14.51(32.70%)d28.86(65.04%) 0.000567912 - 1.510549509
531 RY*(5)C23 s(94.42%)p0.02(1.74%)d0.04(3.84%) 0.000472196 - 1.258502441
532 RY*(6)C23 s(2.85%)p0.64(1.84%)d33.39(95.31%) 0.000073922 - 2.468277472
533 RY*(7)C23 s(0.94%)p3.66(3.45%)d99.99(95.60%) 0.000025947 - 2.120509841
534 RY*(8)C23 s(97.31%)p0.00(0.14%)d0.03(2.54%) 0.000033066 - 4.026406198
535 RY*(9)C23 s(0.57%)p9.09(5.16%)d99.99(94.28%) 0.000031332 - 2.248000688
536 RY*(10)C23 s(0.02%)p99.99(2.27%)d99.99(97.71%) 0.000027885 - 2.015943395
537 RY*(1)H24 s(100.00%) 0.000990225 - 0.715184113
538 RY*(1)H25 s(100.00%) 0.000752854 - 0.562251133
539 RY*(1)H26 s(100.00%) 0.000750988 - 0.565094899
540 RY*(1)H27 s(100.00%) 0.000879352 - 0.572734756
541 RY*(1)C28 s(18.52%)p4.37(80.95%)d0.03(0.53%) 0.018774605 - 0.631058399
542 RY*(2)C28 s(0.03%)p99.99(94.06%)d99.99(5.90%) 0.003627865 - 0.858961280
543 RY*(3)C28 s(2.23%)p22.53(50.18%)d21.36(47.59%) 0.001196635 - 1.470752667
544 RY*(4)C28 s(76.99%)p0.28(21.19%)d0.02(1.82%) 0.000828376 - 1.255904959
545 RY*(5)C28 s(8.27%)p4.99(41.27%)d6.10(50.46%) 0.000313666 - 1.716023701
546 RY*(6)C28 s(51.11%)p0.09(4.69%)d0.86(44.20%) 0.000113645 - 3.839384660
547 RY*(7)C28 s(14.01%)p0.20(2.87%)d5.93(83.12%) 0.000055695 - 2.466727642
548 RY*(8)C28 s(20.11%)p0.16(3.27%)d3.81(76.61%) 0.000047507 - 2.531193144
549 RY*(9)C28 s(6.67%)p0.07(0.49%)d13.92(92.84%) 0.000015995 - 2.103561656
550 RY*(10)C28 s(1.92%)p0.68(1.30%)d50.29(96.78%) 0.000020654 - 1.962690718
551 RY*(1)N29 s(71.97%)p0.38(27.41%)d0.01(0.62%) 0.001980701 - 1.722531611
552 RY*(2)N29 s(0.10%)p99.99(99.26%)d6.52(0.64%) 0.000387268 - 0.821518401
553 RY*(3)N29 s(24.55%)p2.12(52.14%)d0.95(23.31%) 0.000131578 - 1.422776877
554 RY*(4)N29 s(0.11%)p99.99(98.31%)d13.73(1.57%) 0.000045367 - 0.865652560
555 RY*(5)N29 s(99.42%)p0.01(0.51%)d0.00(0.07%) 0.000003729 - 4.138594526
556 RY*(6)N29 s(0.11%)p16.83(1.81%)d99.99(98.08%) 0.000001442 - 1.840540238
557 RY*(7)N29 s(2.46%)p5.60(13.79%)d34.01(83.74%) 0.000006171 - 1.975328207
558 RY*(8)N29 s(0.07%)p14.07(1.01%)d99.99(98.91%) 0.000004626 - 1.769751928
559 RY*(9)N29 s(1.06%)p5.92(6.27%)d87.51(92.67%) 0.000005794 - 1.914488943
560 RY*(10)N29 s(0.07%)p9.60(0.72%)d99.99(99.21%) 0.000004559 - 1.854630057
561 RY*(1)N30 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.004314410 - 0.992344360
562 RY*(2)N30 s(9.08%)p7.50(68.14%)d2.51(22.78%) 0.001821800 - 1.993649244
563 RY*(3)N30 s(0.00%)p1.00(87.54%)d0.14(12.46%) 0.001110715 - 1.486677815
564 RY*(4)N30 s(1.44%)p0.08(0.11%)d68.23(98.45%) 0.000713731 - 1.902089669
565 RY*(5)N30 s(0.00%)p1.00(3.29%)d29.38(96.71%) 0.000485015 - 2.311120997
566 RY*(6)N30 s(68.20%)p0.32(21.95%)d0.14(9.85%) 0.000365063 - 1.715818264
567 RY*(7)N30 s(0.00%)p1.00(9.97%)d9.03(90.03%) 0.000241502 - 2.223326060
568 RY*(8)N30 s(20.20%)p0.35(6.98%)d3.60(72.82%) 0.000123032 - 2.540603004
569 RY*(9)N30 s(5.70%)p0.50(2.84%)d16.04(91.46%) 0.000055116 - 2.189255771
570 RY*(10)N30 s(95.42%)p0.00(0.00%)d0.05(4.57%) 0.000018707 - 4.162538774
571 RY*(1)C31 s(1.81%)p51.31(93.06%)d2.83(5.13%) 0.005912718 - 1.224419183
572 RY*(2)C31 s(0.04%)p99.99(90.97%)d99.99(8.99%) 0.004215978 - 1.291800644
573 RY*(3)C31 s(0.56%)p61.65(34.33%)d99.99(65.11%) 0.001911981 - 1.537550744
574 RY*(4)C31 s(94.07%)p0.04(3.34%)d0.03(2.59%) 0.001089280 - 1.037811396
575 RY*(5)C31 s(0.05%)p99.99(18.38%)d99.99(81.57%) 0.000758152 - 1.716679931
576 RY*(6)C31 s(0.92%)p50.22(46.21%)d57.46(52.87%) 0.000647050 - 1.339367479
577 RY*(7)C31 s(1.58%)p5.72(9.04%)d56.52(89.38%) 0.000173172 - 2.328771748
578 RY*(8)C31 s(14.94%)p0.28(4.19%)d5.41(80.87%) 0.000121035 - 2.645659410
579 RY*(9)C31 s(72.56%)p0.01(0.57%)d0.37(26.87%) 0.000069873 - 3.885371531
580 RY*(10)C31 s(13.55%)p0.00(0.03%)d6.38(86.42%) 0.000015717 - 2.509486416
581 RY*(1)C32 s(3.24%)p28.74(93.02%)d1.16(3.74%) 0.005978011 - 1.256232276
582 RY*(2)C32 s(0.32%)p99.99(92.61%)d21.99(7.06%) 0.003746268 - 1.471053927
583 RY*(3)C32 s(0.01%)p1.00(16.70%)d4.99(83.29%) 0.000894387 - 1.740011001
584 RY*(4)C32 s(4.12%)p17.21(70.83%)d6.09(25.06%) 0.000492079 - 1.041050596
585 RY*(5)C32 s(79.30%)p0.14(11.30%)d0.12(9.40%) 0.000453414 - 1.195655978
586 RY*(6)C32 s(9.42%)p0.60(5.61%)d9.02(84.98%) 0.000409448 - 1.782603225
587 RY*(7)C32 s(33.10%)p0.10(3.21%)d1.92(63.68%) 0.000103495 - 3.048211906
588 RY*(8)C32 s(12.04%)p0.33(4.01%)d6.97(83.94%) 0.000083598 - 2.464458370
589 RY*(9)C32 s(43.60%)p0.06(2.72%)d1.23(53.69%) 0.000066427 - 3.255622681
590 RY*(10)C32 s(14.97%)p0.00(0.01%)d5.68(85.02%) 0.000017140 - 2.616042984
591 RY*(1)C33 s(3.24%)p28.74(93.02%)d1.16(3.74%) 0.005978011 - 1.256232276
592 RY*(2)C33 s(0.32%)p99.99(92.61%)d21.99(7.06%) 0.003746268 - 1.471053927
593 RY*(3)C33 s(0.01%)p1.00(16.70%)d4.99(83.29%) 0.000894387 - 1.740011001
594 RY*(4)C33 s(4.12%)p17.21(70.83%)d6.09(25.06%) 0.000492079 - 1.041050596
595 RY*(5)C33 s(79.30%)p0.14(11.30%)d0.12(9.40%) 0.000453414 - 1.195655979
596 RY*(6)C33 s(9.42%)p0.60(5.61%)d9.02(84.98%) 0.000409448 - 1.782603224
597 RY*(7)C33 s(33.10%)p0.10(3.21%)d1.92(63.68%) 0.000103495 - 3.048211901
598 RY*(8)C33 s(12.04%)p0.33(4.01%)d6.97(83.94%) 0.000083598 - 2.464458369
599 RY*(9)C33 s(43.60%)p0.06(2.72%)d1.23(53.69%) 0.000066427 - 3.255622683
600 RY*(10)C33 s(14.97%)p0.00(0.01%)d5.68(85.02%) 0.000017140 - 2.616042987
601 RY*(1)C34 s(1.81%)p51.31(93.06%)d2.83(5.13%) 0.005912718 - 1.224419183
602 RY*(2)C34 s(0.04%)p99.99(90.97%)d99.99(8.99%) 0.004215978 - 1.291800643
603 RY*(3)C34 s(0.56%)p61.65(34.33%)d99.99(65.11%) 0.001911981 - 1.537550744
604 RY*(4)C34 s(94.07%)p0.04(3.34%)d0.03(2.59%) 0.001089280 - 1.037811396
605 RY*(5)C34 s(0.05%)p99.99(18.38%)d99.99(81.57%) 0.000758152 - 1.716679931
606 RY*(6)C34 s(0.92%)p50.22(46.21%)d57.46(52.87%) 0.000647050 - 1.339367479
607 RY*(7)C34 s(1.58%)p5.72(9.04%)d56.52(89.38%) 0.000173172 - 2.328771748
608 RY*(8)C34 s(14.94%)p0.28(4.19%)d5.41(80.87%) 0.000121035 - 2.645659409
609 RY*(9)C34 s(72.56%)p0.01(0.57%)d0.37(26.87%) 0.000069873 - 3.885371530
610 RY*(10)C34 s(13.55%)p0.00(0.03%)d6.38(86.42%) 0.000015717 - 2.509486417
611 RY*(1)C35 s(0.04%)p99.99(91.85%)d99.99(8.11%) 0.003824807 - 1.292868914
612 RY*(2)C35 s(1.45%)p66.60(96.81%)d1.20(1.74%) 0.002624180 - 0.772561488
613 RY*(3)C35 s(0.01%)p99.99(45.20%)d99.99(54.79%) 0.000802202 - 1.341652794
614 RY*(4)C35 s(11.26%)p3.95(44.44%)d3.93(44.30%) 0.000507931 - 1.272581627
615 RY*(5)C35 s(84.90%)p0.08(6.89%)d0.10(8.21%) 0.000421163 - 1.264078411
616 RY*(6)C35 s(3.54%)p0.61(2.15%)d26.62(94.31%) 0.000069376 - 2.472650917
617 RY*(7)C35 s(61.20%)p0.01(0.59%)d0.62(38.21%) 0.000039801 - 3.452519975
618 RY*(8)C35 s(16.04%)p0.41(6.56%)d4.83(77.40%) 0.000024802 - 2.381084917
619 RY*(9)C35 s(0.24%)p21.24(5.19%)d99.99(94.56%) 0.000013923 - 1.793544421
620 RY*(10)C35 s(21.35%)p0.02(0.46%)d3.66(78.19%) 0.000012695 - 2.657829258
621 RY*(1)C36 s(0.56%)p99.99(92.45%)d12.42(6.99%) 0.004887477 - 1.280952974
622 RY*(2)C36 s(0.02%)p99.99(98.70%)d62.44(1.28%) 0.002799614 - 0.716181208
623 RY*(3)C36 s(0.01%)p1.00(1.66%)d59.29(98.33%) 0.000747581 - 1.926819178
624 RY*(4)C36 s(0.06%)p99.99(89.67%)d99.99(10.27%) 0.000570043 - 0.725082476
625 RY*(5)C36 s(93.13%)p0.00(0.25%)d0.07(6.63%) 0.000250190 - 1.210643609
626 RY*(6)C36 s(5.83%)p0.22(1.28%)d15.94(92.89%) 0.000093411 - 2.342759009
627 RY*(7)C36 s(47.53%)p0.01(0.33%)d1.10(52.13%) 0.000046324 - 3.283714983
628 RY*(8)C36 s(0.00%)p1.00(8.66%)d10.55(91.34%) 0.000004296 - 1.718022977
629 RY*(9)C36 s(30.56%)p0.03(1.04%)d2.24(68.40%) 0.000008586 - 2.774530013
630 RY*(10)C36 s(22.34%)p0.27(6.09%)d3.20(71.57%) 0.000012050 - 2.499890188
631 RY*(1)C37 s(0.34%)p99.99(92.48%)d21.29(7.18%) 0.004697158 - 1.286337199
632 RY*(2)C37 s(0.03%)p99.99(98.71%)d49.61(1.27%) 0.002775331 - 0.713924282
633 RY*(3)C37 s(0.00%)p1.00(36.32%)d1.75(63.68%) 0.000707999 - 1.457741620
634 RY*(4)C37 s(0.02%)p99.99(55.11%)d99.99(44.87%) 0.000529232 - 1.198754368
635 RY*(5)C37 s(96.65%)p0.00(0.09%)d0.03(3.26%) 0.000225885 - 1.192342119
636 RY*(6)C37 s(1.37%)p0.96(1.32%)d71.21(97.32%) 0.000099750 - 2.354724507
637 RY*(7)C37 s(48.00%)p0.01(0.57%)d1.07(51.44%) 0.000045753 - 3.314738016
638 RY*(8)C37 s(0.97%)p6.61(6.42%)d95.35(92.61%) 0.000014029 - 2.126088672
639 RY*(9)C37 s(0.01%)p1.00(8.60%)d10.63(91.40%) 0.000002034 - 1.724157237
640 RY*(10)C37 s(52.67%)p0.01(0.51%)d0.89(46.81%) 0.000004425 - 3.138657458
641 RY*(1)C38 s(0.49%)p99.99(91.90%)d15.47(7.61%) 0.004436119 - 1.294737808
642 RY*(2)C38 s(0.24%)p99.99(97.80%)d8.29(1.96%) 0.002495306 - 0.746410951
643 RY*(3)C38 s(0.01%)p99.99(29.67%)d99.99(70.31%) 0.000847518 - 1.552095798
644 RY*(4)C38 s(0.48%)p99.99(64.98%)d71.57(34.53%) 0.000424910 - 1.069933796
645 RY*(5)C38 s(95.64%)p0.01(0.55%)d0.04(3.82%) 0.000361375 - 1.327245793
646 RY*(6)C38 s(3.30%)p0.55(1.82%)d28.78(94.88%) 0.000077683 - 2.453308645
647 RY*(7)C38 s(74.26%)p0.00(0.29%)d0.34(25.44%) 0.000038974 - 3.591078682
648 RY*(8)C38 s(0.01%)p1.00(5.11%)d18.57(94.88%) 0.000016036 - 1.777818755
649 RY*(9)C38 s(22.63%)p0.05(1.24%)d3.36(76.13%) 0.000020125 - 2.700062080
650 RY*(10)C38 s(2.98%)p2.27(6.77%)d30.27(90.25%) 0.000019133 - 2.123555975
651 RY*(1)H39 s(100.00%) 0.000877389 - 0.574442757
652 RY*(1)H40 s(100.00%) 0.000752615 - 0.568269844
653 RY*(1)H41 s(100.00%) 0.000755833 - 0.564978829
654 RY*(1)H42 s(100.00%) 0.000957792 - 0.682544914
655 RY*(1)C43 s(0.49%)p99.99(91.90%)d15.47(7.61%) 0.004436119 - 1.294737808
656 RY*(2)C43 s(0.24%)p99.99(97.80%)d8.29(1.96%) 0.002495306 - 0.746410951
657 RY*(3)C43 s(0.01%)p99.99(29.67%)d99.99(70.31%) 0.000847518 - 1.552095798
658 RY*(4)C43 s(0.48%)p99.99(64.98%)d71.57(34.53%) 0.000424910 - 1.069933796
659 RY*(5)C43 s(95.64%)p0.01(0.55%)d0.04(3.82%) 0.000361375 - 1.327245794
660 RY*(6)C43 s(3.30%)p0.55(1.82%)d28.78(94.88%) 0.000077683 - 2.453308644
661 RY*(7)C43 s(74.26%)p0.00(0.29%)d0.34(25.44%) 0.000038974 - 3.591078673
662 RY*(8)C43 s(0.01%)p1.00(5.11%)d18.57(94.88%) 0.000016036 - 1.777818755
663 RY*(9)C43 s(22.63%)p0.05(1.24%)d3.36(76.13%) 0.000020125 - 2.700062090
664 RY*(10)C43 s(2.98%)p2.27(6.77%)d30.27(90.25%) 0.000019133 - 2.123555974
665 RY*(1)C44 s(0.34%)p99.99(92.48%)d21.29(7.18%) 0.004697158 - 1.286337199
666 RY*(2)C44 s(0.03%)p99.99(98.71%)d49.61(1.27%) 0.002775331 - 0.713924282
667 RY*(3)C44 s(0.00%)p1.00(36.32%)d1.75(63.68%) 0.000707999 - 1.457741620
668 RY*(4)C44 s(0.02%)p99.99(55.11%)d99.99(44.87%) 0.000529232 - 1.198754368
669 RY*(5)C44 s(96.65%)p0.00(0.09%)d0.03(3.26%) 0.000225885 - 1.192342119
670 RY*(6)C44 s(1.37%)p0.96(1.32%)d71.21(97.32%) 0.000099750 - 2.354724507
671 RY*(7)C44 s(48.00%)p0.01(0.57%)d1.07(51.44%) 0.000045753 - 3.314738014
672 RY*(8)C44 s(0.97%)p6.61(6.42%)d95.35(92.61%) 0.000014029 - 2.126088672
673 RY*(9)C44 s(0.01%)p1.00(8.60%)d10.63(91.40%) 0.000002034 - 1.724157237
674 RY*(10)C44 s(52.67%)p0.01(0.51%)d0.89(46.81%) 0.000004425 - 3.138657459
675 RY*(1)C45 s(0.56%)p99.99(92.45%)d12.42(6.99%) 0.004887477 - 1.280952974
676 RY*(2)C45 s(0.02%)p99.99(98.70%)d62.44(1.28%) 0.002799614 - 0.716181208
677 RY*(3)C45 s(0.01%)p1.00(1.66%)d59.29(98.33%) 0.000747581 - 1.926819178
678 RY*(4)C45 s(0.06%)p99.99(89.67%)d99.99(10.27%) 0.000570043 - 0.725082476
679 RY*(5)C45 s(93.13%)p0.00(0.25%)d0.07(6.63%) 0.000250190 - 1.210643609
680 RY*(6)C45 s(5.83%)p0.22(1.28%)d15.94(92.89%) 0.000093411 - 2.342759009
681 RY*(7)C45 s(47.53%)p0.01(0.33%)d1.10(52.13%) 0.000046324 - 3.283714984
682 RY*(8)C45 s(0.00%)p1.00(8.66%)d10.55(91.34%) 0.000004296 - 1.718022977
683 RY*(9)C45 s(30.56%)p0.03(1.04%)d2.24(68.40%) 0.000008586 - 2.774530013
684 RY*(10)C45 s(22.34%)p0.27(6.09%)d3.20(71.57%) 0.000012050 - 2.499890187
685 RY*(1)C46 s(0.04%)p99.99(91.85%)d99.99(8.11%) 0.003824807 - 1.292868914
686 RY*(2)C46 s(1.45%)p66.60(96.81%)d1.20(1.74%) 0.002624180 - 0.772561488
687 RY*(3)C46 s(0.01%)p99.99(45.20%)d99.99(54.79%) 0.000802202 - 1.341652794
688 RY*(4)C46 s(11.26%)p3.95(44.44%)d3.93(44.30%) 0.000507931 - 1.272581627
689 RY*(5)C46 s(84.90%)p0.08(6.89%)d0.10(8.21%) 0.000421163 - 1.264078412
690 RY*(6)C46 s(3.54%)p0.61(2.15%)d26.62(94.31%) 0.000069376 - 2.472650918
691 RY*(7)C46 s(61.20%)p0.01(0.59%)d0.62(38.21%) 0.000039801 - 3.452519972
692 RY*(8)C46 s(16.04%)p0.41(6.56%)d4.83(77.40%) 0.000024802 - 2.381084911
693 RY*(9)C46 s(0.24%)p21.24(5.19%)d99.99(94.56%) 0.000013923 - 1.793544421
694 RY*(10)C46 s(21.35%)p0.02(0.46%)d3.66(78.19%) 0.000012695 - 2.657829266
695 RY*(1)H47 s(100.00%) 0.000957792 - 0.682544914
696 RY*(1)H48 s(100.00%) 0.000755833 - 0.564978829
697 RY*(1)H49 s(100.00%) 0.000752615 - 0.568269844
698 RY*(1)H50 s(100.00%) 0.000877389 - 0.574442757
699 RY*(1)C51 s(18.52%)p4.37(80.95%)d0.03(0.53%) 0.018774605 - 0.631058399
700 RY*(2)C51 s(0.03%)p99.99(94.06%)d99.99(5.90%) 0.003627865 - 0.858961280
701 RY*(3)C51 s(2.23%)p22.53(50.18%)d21.36(47.59%) 0.001196635 - 1.470752667
702 RY*(4)C51 s(76.99%)p0.28(21.19%)d0.02(1.82%) 0.000828376 - 1.255904960
703 RY*(5)C51 s(8.27%)p4.99(41.27%)d6.10(50.46%) 0.000313666 - 1.716023701
704 RY*(6)C51 s(51.11%)p0.09(4.69%)d0.86(44.20%) 0.000113645 - 3.839384659
705 RY*(7)C51 s(14.01%)p0.20(2.87%)d5.93(83.12%) 0.000055695 - 2.466727635
706 RY*(8)C51 s(20.11%)p0.16(3.27%)d3.81(76.61%) 0.000047507 - 2.531193146
707 RY*(9)C51 s(6.67%)p0.07(0.49%)d13.92(92.84%) 0.000015995 - 2.103561662
708 RY*(10)C51 s(1.92%)p0.68(1.30%)d50.29(96.78%) 0.000020654 - 1.962690718
709 RY*(1)N52 s(71.97%)p0.38(27.41%)d0.01(0.62%) 0.001980701 - 1.722531611
710 RY*(2)N52 s(0.10%)p99.99(99.26%)d6.52(0.64%) 0.000387268 - 0.821518401
711 RY*(3)N52 s(24.55%)p2.12(52.14%)d0.95(23.31%) 0.000131578 - 1.422776877
712 RY*(4)N52 s(0.11%)p99.99(98.31%)d13.73(1.57%) 0.000045367 - 0.865652560
713 RY*(5)N52 s(99.42%)p0.01(0.51%)d0.00(0.07%) 0.000003729 - 4.138594526
714 RY*(6)N52 s(0.11%)p16.83(1.81%)d99.99(98.08%) 0.000001442 - 1.840540238
715 RY*(7)N52 s(2.46%)p5.60(13.79%)d34.01(83.74%) 0.000006171 - 1.975328207
716 RY*(8)N52 s(0.07%)p14.07(1.01%)d99.99(98.91%) 0.000004626 - 1.769751928
717 RY*(9)N52 s(1.06%)p5.92(6.27%)d87.51(92.67%) 0.000005794 - 1.914488943
718 RY*(10)N52 s(0.07%)p9.60(0.72%)d99.99(99.21%) 0.000004559 - 1.854630057
719 RY*(1)N53 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.004378884 - 1.009444461
720 RY*(2)N53 s(8.52%)p8.16(69.49%)d2.58(21.99%) 0.001828808 - 1.992415127
721 RY*(3)N53 s(0.41%)p99.99(87.64%)d29.46(11.96%) 0.001214443 - 1.484181919
722 RY*(4)N53 s(2.30%)p0.14(0.33%)d42.36(97.38%) 0.000703954 - 1.912446497
723 RY*(5)N53 s(0.37%)p5.29(1.95%)d99.99(97.68%) 0.000513986 - 2.277537487
724 RY*(6)N53 s(68.42%)p0.30(20.51%)d0.16(11.06%) 0.000365173 - 1.736133398
725 RY*(7)N53 s(0.26%)p41.84(10.90%)d99.99(88.84%) 0.000202092 - 2.254020210
726 RY*(8)N53 s(18.26%)p0.39(7.06%)d4.09(74.68%) 0.000130159 - 2.553527176
727 RY*(9)N53 s(4.76%)p0.63(3.01%)d19.38(92.23%) 0.000059981 - 2.198314259
728 RY*(10)N53 s(96.76%)p0.00(0.02%)d0.03(3.21%) 0.000023938 - 4.093906673
729 RY*(1)C54 s(1.62%)p57.64(93.33%)d3.12(5.05%) 0.005978558 - 1.237050159
730 RY*(2)C54 s(0.04%)p99.99(91.02%)d99.99(8.94%) 0.004279862 - 1.300281636
731 RY*(3)C54 s(1.13%)p35.43(40.02%)d52.10(58.85%) 0.001975150 - 1.469347825
732 RY*(4)C54 s(92.66%)p0.05(4.45%)d0.03(2.89%) 0.001089935 - 1.051193054
733 RY*(5)C54 s(0.13%)p99.99(16.02%)d99.99(83.85%) 0.000755098 - 1.747720827
734 RY*(6)C54 s(1.47%)p28.23(41.58%)d38.66(56.94%) 0.000632645 - 1.401593298
735 RY*(7)C54 s(1.76%)p5.09(8.95%)d50.82(89.30%) 0.000177528 - 2.325783224
736 RY*(8)C54 s(14.77%)p0.28(4.19%)d5.49(81.04%) 0.000123019 - 2.640675626
737 RY*(9)C54 s(73.24%)p0.01(0.53%)d0.36(26.22%) 0.000072275 - 3.897992097
738 RY*(10)C54 s(13.25%)p0.00(0.03%)d6.54(86.72%) 0.000018630 - 2.518066074
739 RY*(1)C55 s(3.28%)p28.34(92.93%)d1.16(3.79%) 0.005961299 - 1.259832240
740 RY*(2)C55 s(0.30%)p99.99(92.62%)d23.76(7.08%) 0.003742845 - 1.467720234
741 RY*(3)C55 s(0.08%)p99.99(18.09%)d99.99(81.83%) 0.000902464 - 1.721730548
742 RY*(4)C55 s(1.46%)p53.44(77.94%)d14.13(20.60%) 0.000486704 - 0.979885830
743 RY*(5)C55 s(76.04%)p0.09(6.92%)d0.22(17.03%) 0.000462724 - 1.272911020
744 RY*(6)C55 s(15.33%)p0.10(1.48%)d5.43(83.19%) 0.000418421 - 1.783544101
745 RY*(7)C55 s(34.61%)p0.09(3.10%)d1.80(62.29%) 0.000103155 - 3.077300772
746 RY*(8)C55 s(51.72%)p0.07(3.42%)d0.87(44.87%) 0.000071320 - 3.122594081
747 RY*(9)C55 s(2.34%)p1.50(3.51%)d40.30(94.16%) 0.000079003 - 2.569185670
748 RY*(10)C55 s(14.95%)p0.00(0.01%)d5.69(85.04%) 0.000017297 - 2.615524408
749 RY*(1)C56 s(3.16%)p29.51(93.14%)d1.17(3.71%) 0.006011094 - 1.252467308
750 RY*(2)C56 s(0.29%)p99.99(92.74%)d24.13(6.98%) 0.003777764 - 1.469941270
751 RY*(3)C56 s(0.00%)p1.00(23.01%)d3.35(76.99%) 0.000919270 - 1.659380026
752 RY*(4)C56 s(9.66%)p5.75(55.50%)d3.61(34.84%) 0.000543498 - 1.185501475
753 RY*(5)C56 s(79.63%)p0.18(14.63%)d0.07(5.74%) 0.000459404 - 1.143169201
754 RY*(6)C56 s(4.09%)p2.70(11.02%)d20.78(84.90%) 0.000403203 - 1.766307581
755 RY*(7)C56 s(33.36%)p0.10(3.23%)d1.90(63.42%) 0.000104148 - 3.055821038
756 RY*(8)C56 s(11.09%)p0.36(3.94%)d7.66(84.97%) 0.000086756 - 2.486078100
757 RY*(9)C56 s(44.12%)p0.06(2.81%)d1.20(53.07%) 0.000066742 - 3.236989921
758 RY*(10)C56 s(14.72%)p0.00(0.02%)d5.79(85.26%) 0.000017396 - 2.609867315
759 RY*(1)C57 s(1.68%)p55.54(93.30%)d2.99(5.02%) 0.005864696 - 1.220781371
760 RY*(2)C57 s(0.03%)p99.99(91.35%)d99.99(8.62%) 0.004302242 - 1.306977445
761 RY*(3)C57 s(0.87%)p43.40(37.63%)d70.94(61.51%) 0.001915198 - 1.506825611
762 RY*(4)C57 s(94.57%)p0.03(3.08%)d0.02(2.35%) 0.001153195 - 1.079536282
763 RY*(5)C57 s(0.05%)p99.99(41.02%)d99.99(58.92%) 0.000804390 - 1.472084365
764 RY*(6)C57 s(0.22%)p92.33(20.31%)d99.99(79.47%) 0.000699196 - 1.664316707
765 RY*(7)C57 s(1.15%)p7.76(8.90%)d78.45(89.96%) 0.000180516 - 2.317173418
766 RY*(8)C57 s(15.31%)p0.25(3.85%)d5.28(80.84%) 0.000123885 - 2.671479520
767 RY*(9)C57 s(69.12%)p0.01(0.65%)d0.44(30.22%) 0.000074169 - 3.851009548
768 RY*(10)C57 s(17.07%)p0.00(0.05%)d4.86(82.88%) 0.000025357 - 2.616192763
769 RY*(1)C58 s(0.09%)p99.99(91.87%)d87.59(8.04%) 0.003846507 - 1.303262354
770 RY*(2)C58 s(1.39%)p69.64(96.98%)d1.17(1.63%) 0.002674690 - 0.791529779
771 RY*(3)C58 s(0.19%)p99.99(63.97%)d99.99(35.84%) 0.000868667 - 1.117411173
772 RY*(4)C58 s(2.25%)p14.51(32.70%)d28.86(65.04%) 0.000567912 - 1.510549509
773 RY*(5)C58 s(94.42%)p0.02(1.74%)d0.04(3.84%) 0.000472196 - 1.258502441
774 RY*(6)C58 s(2.85%)p0.64(1.84%)d33.39(95.31%) 0.000073922 - 2.468277472
775 RY*(7)C58 s(0.94%)p3.66(3.45%)d99.99(95.60%) 0.000025947 - 2.120509841
776 RY*(8)C58 s(97.31%)p0.00(0.14%)d0.03(2.54%) 0.000033066 - 4.026406198
777 RY*(9)C58 s(0.57%)p9.09(5.16%)d99.99(94.28%) 0.000031332 - 2.248000688
778 RY*(10)C58 s(0.02%)p99.99(2.27%)d99.99(97.71%) 0.000027885 - 2.015943395
779 RY*(1)C59 s(0.56%)p99.99(92.56%)d12.18(6.87%) 0.004948675 - 1.277887400
780 RY*(2)C59 s(0.05%)p99.99(98.67%)d27.84(1.28%) 0.002829254 - 0.713170074
781 RY*(3)C59 s(0.03%)p2.28(0.06%)d99.99(99.92%) 0.000747084 - 1.949528718
782 RY*(4)C59 s(0.10%)p99.99(91.60%)d86.65(8.31%) 0.000605579 - 0.697256353
783 RY*(5)C59 s(93.38%)p0.00(0.28%)d0.07(6.34%) 0.000263125 - 1.207539965
784 RY*(6)C59 s(5.87%)p0.23(1.33%)d15.82(92.81%) 0.000093146 - 2.346958898
785 RY*(7)C59 s(46.27%)p0.01(0.29%)d1.15(53.44%) 0.000045977 - 3.250477038
786 RY*(8)C59 s(0.65%)p10.29(6.72%)d99.99(92.62%) 0.000012488 - 2.071630674
787 RY*(9)C59 s(52.85%)p0.01(0.60%)d0.88(46.56%) 0.000007009 - 3.163281380
788 RY*(10)C59 s(0.29%)p27.66(8.03%)d99.99(91.68%) 0.000005635 - 1.786842802
789 RY*(1)C60 s(0.34%)p99.99(92.44%)d21.04(7.22%) 0.004690023 - 1.284781140
790 RY*(2)C60 s(0.03%)p99.99(98.71%)d40.56(1.26%) 0.002779809 - 0.710424076
791 RY*(3)C60 s(0.01%)p1.00(38.29%)d1.61(61.70%) 0.000706385 - 1.428488195
792 RY*(4)C60 s(0.04%)p99.99(53.28%)d99.99(46.68%) 0.000535112 - 1.220935688
793 RY*(5)C60 s(96.80%)p0.00(0.09%)d0.03(3.10%) 0.000227114 - 1.190265990
794 RY*(6)C60 s(1.19%)p1.10(1.31%)d82.03(97.50%) 0.000099704 - 2.354574958
795 RY*(7)C60 s(47.53%)p0.01(0.58%)d1.09(51.89%) 0.000045730 - 3.301962352
796 RY*(8)C60 s(13.87%)p0.49(6.87%)d5.72(79.27%) 0.000004010 - 2.104642603
797 RY*(9)C60 s(0.71%)p9.32(6.62%)d99.99(92.67%) 0.000012421 - 2.074338887
798 RY*(10)C60 s(39.52%)p0.05(1.94%)d1.48(58.54%) 0.000003973 - 2.811585124
799 RY*(1)C61 s(0.50%)p99.99(91.91%)d15.21(7.59%) 0.004442487 - 1.292319730
800 RY*(2)C61 s(0.25%)p99.99(97.78%)d7.77(1.97%) 0.002490182 - 0.745266050
801 RY*(3)C61 s(0.03%)p99.99(29.79%)d99.99(70.18%) 0.000840042 - 1.548551979
802 RY*(4)C61 s(0.78%)p82.97(64.85%)d43.97(34.37%) 0.000433424 - 1.067306091
803 RY*(5)C61 s(95.37%)p0.01(0.70%)d0.04(3.93%) 0.000361335 - 1.322531101
804 RY*(6)C61 s(3.09%)p0.59(1.82%)d30.74(95.08%) 0.000078040 - 2.447140694
805 RY*(7)C61 s(74.59%)p0.00(0.29%)d0.34(25.12%) 0.000039394 - 3.598287983
806 RY*(8)C61 s(6.80%)p0.52(3.51%)d13.18(89.68%) 0.000016194 - 2.216322813
807 RY*(9)C61 s(11.72%)p0.51(5.93%)d7.03(82.35%) 0.000023270 - 2.317969309
808 RY*(10)C61 s(6.90%)p0.51(3.54%)d12.99(89.56%) 0.000016693 - 2.060765203
809 RY*(1)H62 s(100.00%) 0.000879352 - 0.572734756
810 RY*(1)H63 s(100.00%) 0.000750988 - 0.565094899
811 RY*(1)H64 s(100.00%) 0.000752854 - 0.562251133
812 RY*(1)H65 s(100.00%) 0.000990225 - 0.715184113
813 RY*(1)C66 s(0.46%)p99.99(91.94%)d16.58(7.60%) 0.004426438 - 1.292770290
814 RY*(2)C66 s(0.29%)p99.99(97.72%)d6.84(1.99%) 0.002506422 - 0.745674892
815 RY*(3)C66 s(0.03%)p99.99(31.62%)d99.99(68.35%) 0.000847044 - 1.525384045
816 RY*(4)C66 s(1.49%)p41.90(62.37%)d24.28(36.14%) 0.000432188 - 1.098907557
817 RY*(5)C66 s(94.65%)p0.01(1.18%)d0.04(4.17%) 0.000364711 - 1.319502918
818 RY*(6)C66 s(3.23%)p0.57(1.85%)d29.43(94.93%) 0.000077344 - 2.450596207
819 RY*(7)C66 s(74.93%)p0.00(0.26%)d0.33(24.80%) 0.000038987 - 3.595051721
820 RY*(8)C66 s(2.11%)p3.17(6.70%)d43.15(91.19%) 0.000019283 - 2.033702178
821 RY*(9)C66 s(19.62%)p0.09(1.71%)d4.01(78.67%) 0.000020561 - 2.612778510
822 RY*(10)C66 s(3.24%)p1.48(4.79%)d28.40(91.97%) 0.000016085 - 1.952038838
823 RY*(1)C67 s(0.33%)p99.99(92.41%)d21.71(7.26%) 0.004678656 - 1.286160126
824 RY*(2)C67 s(0.02%)p99.99(98.71%)d55.56(1.27%) 0.002784862 - 0.712335256
825 RY*(3)C67 s(0.00%)p1.00(30.17%)d2.31(69.83%) 0.000695181 - 1.540097432
826 RY*(4)C67 s(0.07%)p99.99(61.19%)d99.99(38.74%) 0.000532104 - 1.114716533
827 RY*(5)C67 s(96.15%)p0.00(0.11%)d0.04(3.74%) 0.000226191 - 1.198521197
828 RY*(6)C67 s(1.87%)p0.70(1.31%)d51.70(96.82%) 0.000099264 - 2.352969828
829 RY*(7)C67 s(48.51%)p0.01(0.56%)d1.05(50.93%) 0.000045682 - 3.319267201
830 RY*(8)C67 s(21.79%)p0.28(6.05%)d3.31(72.16%) 0.000006912 - 2.361341546
831 RY*(9)C67 s(6.52%)p0.70(4.57%)d13.64(88.91%) 0.000010513 - 2.238715919
832 RY*(10)C67 s(24.77%)p0.20(5.06%)d2.83(70.18%) 0.000003380 - 2.374011749
833 RY*(1)C68 s(0.58%)p99.99(92.43%)d11.95(6.99%) 0.004932098 - 1.284491542
834 RY*(2)C68 s(0.01%)p99.99(98.71%)d99.99(1.28%) 0.002796171 - 0.718251246
835 RY*(3)C68 s(0.06%)p78.47(4.37%)d99.99(95.57%) 0.000741021 - 1.893720971
836 RY*(4)C68 s(0.09%)p99.99(86.96%)d99.99(12.95%) 0.000563705 - 0.763132040
837 RY*(5)C68 s(93.48%)p0.00(0.33%)d0.07(6.20%) 0.000248668 - 1.201803755
838 RY*(6)C68 s(5.12%)p0.25(1.26%)d18.27(93.61%) 0.000094782 - 2.338572709
839 RY*(7)C68 s(48.50%)p0.01(0.33%)d1.05(51.17%) 0.000046606 - 3.308272482
840 RY*(8)C68 s(1.63%)p4.73(7.72%)d55.54(90.65%) 0.000006286 - 1.837807690
841 RY*(9)C68 s(8.32%)p0.56(4.68%)d10.46(87.00%) 0.000010412 - 2.235294658
842 RY*(10)C68 s(42.25%)p0.08(3.34%)d1.29(54.41%) 0.000009486 - 2.913021380
843 RY*(1)C69 s(0.02%)p99.99(92.28%)d99.99(7.70%) 0.003971193 - 1.309602711
844 RY*(2)C69 s(1.69%)p57.32(96.88%)d0.84(1.43%) 0.002810457 - 0.784768359
845 RY*(3)C69 s(0.39%)p99.99(65.25%)d88.14(34.36%) 0.000898645 - 1.099796265
846 RY*(4)C69 s(17.45%)p1.42(24.75%)d3.31(57.80%) 0.000551599 - 1.524008870
847 RY*(5)C69 s(78.51%)p0.12(9.04%)d0.16(12.46%) 0.000412983 - 1.275806764
848 RY*(6)C69 s(2.95%)p0.66(1.94%)d32.22(95.11%) 0.000074311 - 2.463039471
849 RY*(7)C69 s(70.72%)p0.01(0.52%)d0.41(28.76%) 0.000038425 - 3.576174394
850 RY*(8)C69 s(0.75%)p3.88(2.92%)d99.99(96.33%) 0.000047677 - 2.078037024
851 RY*(9)C69 s(7.19%)p0.86(6.19%)d12.04(86.61%) 0.000025976 - 2.098271316
852 RY*(10)C69 s(20.35%)p0.02(0.38%)d3.89(79.27%) 0.000013750 - 2.632324864
853 RY*(1)H70 s(100.00%) 0.001206764 - 0.708198390
854 RY*(1)H71 s(100.00%) 0.000790681 - 0.566946860
855 RY*(1)H72 s(100.00%) 0.000757339 - 0.566652934
856 RY*(1)H73 s(100.00%) 0.000881765 - 0.573651466
857 RY*(1)N74 s(0.00%)p1.00(99.15%)d0.01(0.85%) 0.004548158 - 1.012755339
858 RY*(2)N74 s(7.86%)p9.01(70.77%)d2.72(21.37%) 0.001844903 - 1.999759200
859 RY*(3)N74 s(0.00%)p1.00(88.17%)d0.13(11.83%) 0.001290664 - 1.495233322
860 RY*(4)N74 s(2.02%)p0.09(0.17%)d48.38(97.80%) 0.000692351 - 1.921079806
861 RY*(5)N74 s(0.00%)p1.00(2.48%)d39.38(97.52%) 0.000521118 - 2.264360650
862 RY*(6)N74 s(70.71%)p0.27(18.96%)d0.15(10.33%) 0.000349072 - 1.762845882
863 RY*(7)N74 s(0.00%)p1.00(10.23%)d8.78(89.77%) 0.000195630 - 2.270607452
864 RY*(8)N74 s(17.70%)p0.39(6.96%)d4.26(75.35%) 0.000132946 - 2.578895195
865 RY*(9)N74 s(4.31%)p0.73(3.13%)d21.49(92.56%) 0.000061591 - 2.206388167
866 RY*(10)N74 s(97.46%)p0.00(0.03%)d0.03(2.52%) 0.000030029 - 4.048148501
867 RY*(1)C75 s(1.60%)p58.41(93.38%)d3.14(5.02%) 0.005922509 - 1.243841781
868 RY*(2)C75 s(0.06%)p99.99(91.49%)d99.99(8.45%) 0.004368890 - 1.312674541
869 RY*(3)C75 s(1.13%)p35.21(39.66%)d52.57(59.21%) 0.001964242 - 1.486993428
870 RY*(4)C75 s(94.11%)p0.03(2.84%)d0.03(3.05%) 0.001135636 - 1.088938163
871 RY*(5)C75 s(0.05%)p99.99(40.79%)d99.99(59.16%) 0.000803412 - 1.478575156
872 RY*(6)C75 s(0.04%)p99.99(18.76%)d99.99(81.20%) 0.000690766 - 1.688522988
873 RY*(7)C75 s(1.65%)p5.22(8.64%)d54.26(89.71%) 0.000183289 - 2.329005384
874 RY*(8)C75 s(16.95%)p0.23(3.85%)d4.67(79.20%) 0.000125183 - 2.693744248
875 RY*(9)C75 s(68.92%)p0.01(0.67%)d0.44(30.40%) 0.000074621 - 3.849423565
876 RY*(10)C75 s(15.57%)p0.00(0.04%)d5.42(84.39%) 0.000026385 - 2.600558149
877 RY*(1)C76 s(3.20%)p29.13(93.07%)d1.17(3.74%) 0.005994873 - 1.259433490
878 RY*(2)C76 s(0.29%)p99.99(92.69%)d24.64(7.02%) 0.003758883 - 1.471671131
879 RY*(3)C76 s(0.03%)p99.99(21.91%)d99.99(78.05%) 0.000910527 - 1.674021050
880 RY*(4)C76 s(8.75%)p7.22(63.14%)d3.21(28.11%) 0.000529321 - 1.104524414
881 RY*(5)C76 s(76.89%)p0.20(15.05%)d0.10(8.07%) 0.000465761 - 1.160817870
882 RY*(6)C76 s(7.69%)p0.54(4.12%)d11.47(88.19%) 0.000416105 - 1.819046400
883 RY*(7)C76 s(34.15%)p0.09(3.20%)d1.83(62.65%) 0.000103952 - 3.072726518
884 RY*(8)C76 s(12.37%)p0.32(3.99%)d6.76(83.64%) 0.000086797 - 2.492946116
885 RY*(9)C76 s(41.96%)p0.07(2.85%)d1.32(55.19%) 0.000066119 - 3.219163552
886 RY*(10)C76 s(14.79%)p0.00(0.01%)d5.76(85.20%) 0.000017326 - 2.614273764
887 RY*(1)C77 s(3.20%)p29.13(93.07%)d1.17(3.74%) 0.005994873 - 1.259433490
888 RY*(2)C77 s(0.29%)p99.99(92.69%)d24.64(7.02%) 0.003758883 - 1.471671131
889 RY*(3)C77 s(0.03%)p99.99(21.91%)d99.99(78.05%) 0.000910527 - 1.674021050
890 RY*(4)C77 s(8.75%)p7.22(63.14%)d3.21(28.11%) 0.000529321 - 1.104524414
891 RY*(5)C77 s(76.89%)p0.20(15.05%)d0.10(8.07%) 0.000465761 - 1.160817870
892 RY*(6)C77 s(7.69%)p0.54(4.12%)d11.47(88.19%) 0.000416105 - 1.819046400
893 RY*(7)C77 s(34.15%)p0.09(3.20%)d1.83(62.65%) 0.000103952 - 3.072726520
894 RY*(8)C77 s(12.37%)p0.32(3.99%)d6.76(83.64%) 0.000086797 - 2.492946116
895 RY*(9)C77 s(41.96%)p0.07(2.85%)d1.32(55.19%) 0.000066119 - 3.219163550
896 RY*(10)C77 s(14.79%)p0.00(0.01%)d5.76(85.20%) 0.000017326 - 2.614273764
897 RY*(1)C78 s(1.60%)p58.41(93.38%)d3.14(5.02%) 0.005922509 - 1.243841781
898 RY*(2)C78 s(0.06%)p99.99(91.49%)d99.99(8.45%) 0.004368890 - 1.312674541
899 RY*(3)C78 s(1.13%)p35.21(39.66%)d52.57(59.21%) 0.001964242 - 1.486993428
900 RY*(4)C78 s(94.11%)p0.03(2.84%)d0.03(3.05%) 0.001135636 - 1.088938163
901 RY*(5)C78 s(0.05%)p99.99(40.79%)d99.99(59.16%) 0.000803412 - 1.478575156
902 RY*(6)C78 s(0.04%)p99.99(18.76%)d99.99(81.20%) 0.000690766 - 1.688522988
903 RY*(7)C78 s(1.65%)p5.22(8.64%)d54.26(89.71%) 0.000183289 - 2.329005384
904 RY*(8)C78 s(16.95%)p0.23(3.85%)d4.67(79.20%) 0.000125183 - 2.693744248
905 RY*(9)C78 s(68.92%)p0.01(0.67%)d0.44(30.40%) 0.000074621 - 3.849423565
906 RY*(10)C78 s(15.57%)p0.00(0.04%)d5.42(84.39%) 0.000026385 - 2.600558150
907 RY*(1)C79 s(0.03%)p99.99(92.25%)d99.99(7.71%) 0.003983434 - 1.310982744
908 RY*(2)C79 s(1.73%)p56.13(96.93%)d0.78(1.34%) 0.002846224 - 0.794153065
909 RY*(3)C79 s(0.01%)p1.00(77.48%)d0.29(22.51%) 0.000968385 - 0.970896573
910 RY*(4)C79 s(3.75%)p5.36(20.12%)d20.30(76.13%) 0.000580572 - 1.683399459
911 RY*(5)C79 s(93.11%)p0.03(2.44%)d0.05(4.45%) 0.000466917 - 1.262995257
912 RY*(6)C79 s(2.40%)p0.69(1.66%)d40.03(95.95%) 0.000077807 - 2.459808041
913 RY*(7)C79 s(0.54%)p4.05(2.17%)d99.99(97.29%) 0.000044621 - 1.859395848
914 RY*(8)C79 s(2.24%)p2.35(5.25%)d41.38(92.51%) 0.000044674 - 2.380680209
915 RY*(9)C79 s(76.54%)p0.01(1.15%)d0.29(22.32%) 0.000037322 - 3.581104210
916 RY*(10)C79 s(19.70%)p0.04(0.69%)d4.04(79.61%) 0.000017457 - 2.658683768
917 RY*(1)C80 s(0.57%)p99.99(92.53%)d12.09(6.90%) 0.004974290 - 1.281395585
918 RY*(2)C80 s(0.03%)p99.99(98.68%)d46.08(1.29%) 0.002818795 - 0.716642696
919 RY*(3)C80 s(0.07%)p23.06(1.66%)d99.99(98.27%) 0.000747998 - 1.932100556
920 RY*(4)C80 s(0.09%)p99.99(90.04%)d99.99(9.87%) 0.000598350 - 0.721134491
921 RY*(5)C80 s(93.73%)p0.00(0.31%)d0.06(5.96%) 0.000258249 - 1.198461263
922 RY*(6)C80 s(5.09%)p0.26(1.30%)d18.40(93.61%) 0.000094488 - 2.340843860
923 RY*(7)C80 s(48.24%)p0.01(0.28%)d1.07(51.48%) 0.000046363 - 3.295350002
924 RY*(8)C80 s(0.16%)p50.69(8.16%)d99.99(91.67%) 0.000005125 - 1.737691954
925 RY*(9)C80 s(31.43%)p0.03(1.05%)d2.15(67.52%) 0.000009022 - 2.783212256
926 RY*(10)C80 s(20.63%)p0.30(6.11%)d3.55(73.26%) 0.000012537 - 2.481537667
927 RY*(1)C81 s(0.33%)p99.99(92.40%)d21.81(7.26%) 0.004674846 - 1.285625345
928 RY*(2)C81 s(0.03%)p99.99(98.72%)d45.58(1.26%) 0.002787693 - 0.710488032
929 RY*(3)C81 s(0.00%)p1.00(37.26%)d1.68(62.73%) 0.000704333 - 1.442992147
930 RY*(4)C81 s(0.08%)p99.99(54.34%)d99.99(45.58%) 0.000540941 - 1.207372262
931 RY*(5)C81 s(96.46%)p0.00(0.10%)d0.04(3.44%) 0.000227461 - 1.196123190
932 RY*(6)C81 s(1.55%)p0.84(1.31%)d62.52(97.14%) 0.000099169 - 2.354849753
933 RY*(7)C81 s(48.20%)p0.01(0.57%)d1.06(51.23%) 0.000045592 - 3.311686200
934 RY*(8)C81 s(7.73%)p0.91(7.02%)d11.04(85.25%) 0.000013726 - 2.214065076
935 RY*(9)C81 s(45.53%)p0.00(0.03%)d1.20(54.43%) 0.000004922 - 3.036860627
936 RY*(10)C81 s(0.13%)p63.88(8.38%)d99.99(91.49%) 0.000002158 - 1.729648043
937 RY*(1)C82 s(0.48%)p99.99(91.94%)d15.80(7.58%) 0.004436281 - 1.292234018
938 RY*(2)C82 s(0.30%)p99.99(97.73%)d6.66(1.97%) 0.002499984 - 0.746033627
939 RY*(3)C82 s(0.03%)p99.99(30.30%)d99.99(69.67%) 0.000845089 - 1.542706411
940 RY*(4)C82 s(0.89%)p72.04(64.18%)d39.21(34.93%) 0.000437763 - 1.076701956
941 RY*(5)C82 s(95.26%)p0.01(0.81%)d0.04(3.93%) 0.000364764 - 1.320518410
942 RY*(6)C82 s(2.97%)p0.62(1.84%)d32.06(95.19%) 0.000077679 - 2.445524164
943 RY*(7)C82 s(75.34%)p0.00(0.26%)d0.32(24.40%) 0.000039342 - 3.606640354
944 RY*(8)C82 s(0.12%)p41.78(5.10%)d99.99(94.78%) 0.000015869 - 1.780904209
945 RY*(9)C82 s(21.67%)p0.06(1.28%)d3.56(77.05%) 0.000020756 - 2.684493199
946 RY*(10)C82 s(2.98%)p2.25(6.70%)d30.27(90.32%) 0.000019610 - 2.128385000
947 RY*(1)H83 s(100.00%) 0.000887010 - 0.573208004
948 RY*(1)H84 s(100.00%) 0.000758296 - 0.565204158
949 RY*(1)H85 s(100.00%) 0.000795922 - 0.565084838
950 RY*(1)H86 s(100.00%) 0.001249934 - 0.732283997
951 RY*(1)C87 s(0.48%)p99.99(91.94%)d15.80(7.58%) 0.004436281 - 1.292234018
952 RY*(2)C87 s(0.30%)p99.99(97.73%)d6.66(1.97%) 0.002499984 - 0.746033627
953 RY*(3)C87 s(0.03%)p99.99(30.30%)d99.99(69.67%) 0.000845089 - 1.542706411
954 RY*(4)C87 s(0.89%)p72.04(64.18%)d39.21(34.93%) 0.000437763 - 1.076701956
955 RY*(5)C87 s(95.26%)p0.01(0.81%)d0.04(3.93%) 0.000364764 - 1.320518411
956 RY*(6)C87 s(2.97%)p0.62(1.84%)d32.06(95.19%) 0.000077679 - 2.445524163
957 RY*(7)C87 s(75.34%)p0.00(0.26%)d0.32(24.40%) 0.000039342 - 3.606640361
958 RY*(8)C87 s(0.12%)p41.78(5.10%)d99.99(94.78%) 0.000015869 - 1.780904209
959 RY*(9)C87 s(21.67%)p0.06(1.28%)d3.56(77.05%) 0.000020756 - 2.684493194
960 RY*(10)C87 s(2.98%)p2.25(6.70%)d30.27(90.32%) 0.000019610 - 2.128384999
961 RY*(1)C88 s(0.33%)p99.99(92.40%)d21.81(7.26%) 0.004674846 - 1.285625345
962 RY*(2)C88 s(0.03%)p99.99(98.72%)d45.58(1.26%) 0.002787693 - 0.710488032
963 RY*(3)C88 s(0.00%)p1.00(37.26%)d1.68(62.73%) 0.000704333 - 1.442992147
964 RY*(4)C88 s(0.08%)p99.99(54.34%)d99.99(45.58%) 0.000540941 - 1.207372262
965 RY*(5)C88 s(96.46%)p0.00(0.10%)d0.04(3.44%) 0.000227461 - 1.196123191
966 RY*(6)C88 s(1.55%)p0.84(1.31%)d62.52(97.14%) 0.000099169 - 2.354849753
967 RY*(7)C88 s(48.20%)p0.01(0.57%)d1.06(51.23%) 0.000045592 - 3.311686199
968 RY*(8)C88 s(7.73%)p0.91(7.02%)d11.04(85.25%) 0.000013726 - 2.214065076
969 RY*(9)C88 s(45.53%)p0.00(0.03%)d1.20(54.43%) 0.000004922 - 3.036860628
970 RY*(10)C88 s(0.13%)p63.88(8.38%)d99.99(91.49%) 0.000002158 - 1.729648043
971 RY*(1)C89 s(0.57%)p99.99(92.53%)d12.09(6.90%) 0.004974290 - 1.281395585
972 RY*(2)C89 s(0.03%)p99.99(98.68%)d46.08(1.29%) 0.002818795 - 0.716642696
973 RY*(3)C89 s(0.07%)p23.06(1.66%)d99.99(98.27%) 0.000747998 - 1.932100556
974 RY*(4)C89 s(0.09%)p99.99(90.04%)d99.99(9.87%) 0.000598350 - 0.721134491
975 RY*(5)C89 s(93.73%)p0.00(0.31%)d0.06(5.96%) 0.000258249 - 1.198461263
976 RY*(6)C89 s(5.09%)p0.26(1.30%)d18.40(93.61%) 0.000094488 - 2.340843860
977 RY*(7)C89 s(48.24%)p0.01(0.28%)d1.07(51.48%) 0.000046363 - 3.295349999
978 RY*(8)C89 s(0.16%)p50.69(8.16%)d99.99(91.67%) 0.000005125 - 1.737691954
979 RY*(9)C89 s(31.43%)p0.03(1.05%)d2.15(67.52%) 0.000009022 - 2.783212259
980 RY*(10)C89 s(20.63%)p0.30(6.11%)d3.55(73.26%) 0.000012537 - 2.481537666
981 RY*(1)C90 s(0.03%)p99.99(92.25%)d99.99(7.71%) 0.003983434 - 1.310982744
982 RY*(2)C90 s(1.73%)p56.13(96.93%)d0.78(1.34%) 0.002846224 - 0.794153065
983 RY*(3)C90 s(0.01%)p1.00(77.48%)d0.29(22.51%) 0.000968385 - 0.970896573
984 RY*(4)C90 s(3.75%)p5.36(20.12%)d20.30(76.13%) 0.000580572 - 1.683399459
985 RY*(5)C90 s(93.11%)p0.03(2.44%)d0.05(4.45%) 0.000466917 - 1.262995256
986 RY*(6)C90 s(2.40%)p0.69(1.66%)d40.03(95.95%) 0.000077807 - 2.459808042
987 RY*(7)C90 s(0.54%)p4.05(2.17%)d99.99(97.29%) 0.000044621 - 1.859395848
988 RY*(8)C90 s(2.24%)p2.35(5.25%)d41.38(92.51%) 0.000044674 - 2.380680209
989 RY*(9)C90 s(76.54%)p0.01(1.15%)d0.29(22.32%) 0.000037322 - 3.581104215
990 RY*(10)C90 s(19.70%)p0.04(0.69%)d4.04(79.61%) 0.000017457 - 2.658683763
991 RY*(1)H91 s(100.00%) 0.001249934 - 0.732283997
992 RY*(1)H92 s(100.00%) 0.000795922 - 0.565084838
993 RY*(1)H93 s(100.00%) 0.000758296 - 0.565204158
994 RY*(1)H94 s(100.00%) 0.000887010 - 0.573208004

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.968885912 - -0.745641121
2 BD(2)C1-C2 3, 4 1.636154578 - -0.304974248
3 BD(1)C1-C6 5, 6 1.967749575 - -0.745377036
4 BD(1)C1-N74 7, 8 1.981143518 - -0.816044847
5 BD(1)C2-C3 9, 10 1.962929159 - -0.744232403
6 BD(1)C2-N53 11, 12 1.981546259 - -0.820998958
7 BD(1)C3-C4 13, 14 1.963323992 - -0.749187410
8 BD(2)C3-C4 15, 16 1.646302251 - -0.305084373
9 BD(1)C3-C51 17, 18 1.977093580 - -0.752640903
10 BD(1)C4-C5 19, 20 1.963160380 - -0.749201456
11 BD(1)C4-N30 21, 22 1.981308788 - -0.819737233
12 BD(1)C5-C6 23, 24 1.963178057 - -0.744022397
13 BD(2)C5-C6 25, 26 1.634130296 - -0.304142960
14 BD(1)C5-C28 27, 28 1.977087931 - -0.752646270
15 BD(1)C6-N7 29, 30 1.981504634 - -0.820989633
16 BD(1)N7-C8 31, 32 1.974160366 - -0.783122350
17 BD(1)N7-C11 33, 34 1.974512491 - -0.783123545
18 BD(1)C8-C9 35, 36 1.961558096 - -0.670901957
19 BD(1)C8-C23 37, 38 1.975775923 - -0.713157738
20 BD(2)C8-C23 39, 40 1.653547772 - -0.257070049
21 BD(1)C9-C10 41, 42 1.967646529 - -0.650909995
22 BD(1)C9-C20 43, 44 1.974106125 - -0.692960623
23 BD(2)C9-C20 45, 46 1.627344143 - -0.241120595
24 BD(1)C10-C11 47, 48 1.961703525 - -0.668638032
25 BD(1)C10-C15 49, 50 1.974091663 - -0.691719274
26 BD(2)C10-C15 51, 52 1.630278367 - -0.240332739
27 BD(1)C11-C12 53, 54 1.976125508 - -0.709899369
28 BD(2)C11-C12 55, 56 1.649771213 - -0.254224914
29 BD(1)C12-C13 57, 58 1.975475499 - -0.687995765
30 BD(1)C12-H19 59, 60 1.979512271 - -0.527886155
31 BD(1)C13-C14 61, 62 1.980853434 - -0.681510779
32 BD(2)C13-C14 63, 64 1.645787943 - -0.239274506
33 BD(1)C13-H18 65, 66 1.981786617 - -0.516079776
34 BD(1)C14-C15 67, 68 1.979418046 - -0.686861350
35 BD(1)C14-H17 69, 70 1.982288717 - -0.514758205
36 BD(1)C15-H16 71, 72 1.981245799 - -0.519312460
37 BD(1)C20-C21 73, 74 1.979432711 - -0.688410765
38 BD(1)C20-H27 75, 76 1.981217336 - -0.520430608
39 BD(1)C21-C22 77, 78 1.980659687 - -0.683852130
40 BD(2)C21-C22 79, 80 1.647351402 - -0.241639536
41 BD(1)C21-H26 81, 82 1.982215995 - -0.516436604
42 BD(1)C22-C23 83, 84 1.975430971 - -0.692137705
43 BD(1)C22-H25 85, 86 1.981837397 - -0.519730021
44 BD(1)C23-H24 87, 88 1.980006654 - -0.533805000
45 BD(1)C28-N29 89, 90 1.994931755 - -1.054650257
46 BD(2)C28-N29 91, 92 1.984557372 - -0.346962160
47 BD(3)C28-N29 93, 94 1.951947586 - -0.346853756
48 BD(1)N30-C31 95, 96 1.974045256 - -0.783215152
49 BD(1)N30-C34 97, 98 1.974045256 - -0.783215153
50 BD(1)C31-C32 99, 100 1.961444326 - -0.667183873
51 BD(1)C31-C46 101, 102 1.976138170 - -0.709702263
52 BD(2)C31-C46 103, 104 1.652243038 - -0.254145490
53 BD(1)C32-C33 105, 106 1.967759742 - -0.648802595
54 BD(1)C32-C43 107, 108 1.974226904 - -0.690202676
55 BD(2)C32-C43 109, 110 1.628479228 - -0.238583089
56 BD(1)C33-C34 111, 112 1.961444326 - -0.667183873
57 BD(1)C33-C38 113, 114 1.974226905 - -0.690202676
58 BD(2)C33-C38 115, 116 1.628479228 - -0.238583089
59 BD(1)C34-C35 117, 118 1.976138170 - -0.709702263
60 BD(2)C34-C35 119, 120 1.652243038 - -0.254145490
61 BD(1)C35-C36 121, 122 1.975711123 - -0.688790933
62 BD(1)C35-H42 123, 124 1.980527949 - -0.530210512
63 BD(1)C36-C37 125, 126 1.980712223 - -0.680635691
64 BD(2)C36-C37 127, 128 1.646940978 - -0.238543745
65 BD(1)C36-H41 129, 130 1.981934849 - -0.516946339
66 BD(1)C37-C38 131, 132 1.979417220 - -0.685541194
67 BD(1)C37-H40 133, 134 1.982195862 - -0.513360238
68 BD(1)C38-H39 135, 136 1.981235885 - -0.517696837
69 BD(1)C43-C44 137, 138 1.979417221 - -0.685541194
70 BD(1)C43-H50 139, 140 1.981235885 - -0.517696837
71 BD(1)C44-C45 141, 142 1.980712224 - -0.680635691
72 BD(2)C44-C45 143, 144 1.646940978 - -0.238543745
73 BD(1)C44-H49 145, 146 1.982195861 - -0.513360237
74 BD(1)C45-C46 147, 148 1.975711123 - -0.688790934
75 BD(1)C45-H48 149, 150 1.981934849 - -0.516946339
76 BD(1)C46-H47 151, 152 1.980527948 - -0.530210512
77 BD(1)C51-N52 153, 154 1.994931755 - -1.054650257
78 BD(2)C51-N52 155, 156 1.984557372 - -0.346962160
79 BD(3)C51-N52 157, 158 1.951947586 - -0.346853756
80 BD(1)N53-C54 159, 160 1.974512491 - -0.783123545
81 BD(1)N53-C57 161, 162 1.974160366 - -0.783122350
82 BD(1)C54-C55 163, 164 1.961703525 - -0.668638032
83 BD(1)C54-C69 165, 166 1.976125508 - -0.709899369
84 BD(2)C54-C69 167, 168 1.649771213 - -0.254224914
85 BD(1)C55-C56 169, 170 1.967646529 - -0.650909995
86 BD(1)C55-C66 171, 172 1.974091663 - -0.691719274
87 BD(2)C55-C66 173, 174 1.630278367 - -0.240332739
88 BD(1)C56-C57 175, 176 1.961558096 - -0.670901957
89 BD(1)C56-C61 177, 178 1.974106125 - -0.692960623
90 BD(2)C56-C61 179, 180 1.627344143 - -0.241120595
91 BD(1)C57-C58 181, 182 1.975775923 - -0.713157738
92 BD(2)C57-C58 183, 184 1.653547772 - -0.257070049
93 BD(1)C58-C59 185, 186 1.975430970 - -0.692137705
94 BD(1)C58-H65 187, 188 1.980006654 - -0.533805000
95 BD(1)C59-C60 189, 190 1.980659686 - -0.683852130
96 BD(2)C59-C60 191, 192 1.647351402 - -0.241639536
97 BD(1)C59-H64 193, 194 1.981837398 - -0.519730021
98 BD(1)C60-C61 195, 196 1.979432710 - -0.688410765
99 BD(1)C60-H63 197, 198 1.982215996 - -0.516436604
100 BD(1)C61-H62 199, 200 1.981217336 - -0.520430608
101 BD(1)C66-C67 201, 202 1.979418047 - -0.686861350
102 BD(1)C66-H73 203, 204 1.981245799 - -0.519312460
103 BD(1)C67-C68 205, 206 1.980853434 - -0.681510779
104 BD(2)C67-C68 207, 208 1.645787943 - -0.239274506
105 BD(1)C67-H72 209, 210 1.982288717 - -0.514758204
106 BD(1)C68-C69 211, 212 1.975475499 - -0.687995765
107 BD(1)C68-H71 213, 214 1.981786616 - -0.516079776
108 BD(1)C69-H70 215, 216 1.979512271 - -0.527886155
109 BD(1)N74-C75 217, 218 1.975091496 - -0.781812295
110 BD(1)N74-C78 219, 220 1.975091497 - -0.781812295
111 BD(1)C75-C76 221, 222 1.961614433 - -0.668840485
112 BD(1)C75-C90 223, 224 1.975818218 - -0.710797908
113 BD(2)C75-C90 225, 226 1.650532728 - -0.255035661
114 BD(1)C76-C77 227, 228 1.967601411 - -0.650661124
115 BD(1)C76-C87 229, 230 1.974122010 - -0.692047525
116 BD(2)C76-C87 231, 232 1.629143215 - -0.240540907
117 BD(1)C77-C78 233, 234 1.961614433 - -0.668840485
118 BD(1)C77-C82 235, 236 1.974122011 - -0.692047525
119 BD(2)C77-C82 237, 238 1.629143215 - -0.240540907
120 BD(1)C78-C79 239, 240 1.975818218 - -0.710797908
121 BD(2)C78-C79 241, 242 1.650532728 - -0.255035661
122 BD(1)C79-C80 243, 244 1.975462342 - -0.689751038
123 BD(1)C79-H86 245, 246 1.979326765 - -0.530207515
124 BD(1)C80-C81 247, 248 1.980742041 - -0.682618635
125 BD(2)C80-C81 249, 250 1.647653702 - -0.240612745
126 BD(1)C80-H85 251, 252 1.981798443 - -0.517660604
127 BD(1)C81-C82 253, 254 1.979426800 - -0.687691673
128 BD(1)C81-H84 255, 256 1.982318892 - -0.515899843
129 BD(1)C82-H83 257, 258 1.981270985 - -0.519992412
130 BD(1)C87-C88 259, 260 1.979426800 - -0.687691673
131 BD(1)C87-H94 261, 262 1.981270985 - -0.519992412
132 BD(1)C88-C89 263, 264 1.980742041 - -0.682618635
133 BD(2)C88-C89 265, 266 1.647653702 - -0.240612745
134 BD(1)C88-H93 267, 268 1.982318891 - -0.515899843
135 BD(1)C89-C90 269, 270 1.975462343 - -0.689751038
136 BD(1)C89-H92 271, 272 1.981798442 - -0.517660604
137 BD(1)C90-H91 273, 274 1.979326764 - -0.530207514
138 CR(1)C1 275 1.998863163 - -10.140521168
139 CR(1)C2 276 1.998921489 - -10.146645249
140 CR(1)C3 277 1.998707613 - -10.117632648
141 CR(1)C4 278 1.998920937 - -10.143664814
142 CR(1)C5 279 1.998709006 - -10.117631897
143 CR(1)C6 280 1.998921176 - -10.146649256
144 CR(1)N7 281 1.999213002 - -14.218633673
145 CR(1)C8 282 1.998956242 - -10.089453293
146 CR(1)C9 283 1.998969106 - -10.040580928
147 CR(1)C10 284 1.998977727 - -10.040242749
148 CR(1)C11 285 1.998952180 - -10.088163137
149 CR(1)C12 286 1.999002545 - -10.046282132
150 CR(1)C13 287 1.999124041 - -10.048782796
151 CR(1)C14 288 1.999117604 - -10.043704453
152 CR(1)C15 289 1.999037161 - -10.045399994
153 CR(1)C20 290 1.999037888 - -10.047116031
154 CR(1)C21 291 1.999117879 - -10.045457727
155 CR(1)C22 292 1.999119879 - -10.051674089
156 CR(1)C23 293 1.998994569 - -10.050740292
157 CR(1)C28 294 1.999378354 - -10.107450994
158 CR(1)N29 295 1.999638618 - -14.089722295
159 CR(1)N30 296 1.999211238 - -14.215467216
160 CR(1)C31 297 1.998963100 - -10.087118266
161 CR(1)C32 298 1.998977928 - -10.038972824
162 CR(1)C33 299 1.998977928 - -10.038972824
163 CR(1)C34 300 1.998963100 - -10.087118266
164 CR(1)C35 301 1.998997390 - -10.048292406
165 CR(1)C36 302 1.999126905 - -10.049094368
166 CR(1)C37 303 1.999118960 - -10.042583193
167 CR(1)C38 304 1.999037705 - -10.044383963
168 CR(1)C43 305 1.999037705 - -10.044383963
169 CR(1)C44 306 1.999118960 - -10.042583193
170 CR(1)C45 307 1.999126905 - -10.049094368
171 CR(1)C46 308 1.998997390 - -10.048292406
172 CR(1)C51 309 1.999378354 - -10.107450994
173 CR(1)N52 310 1.999638618 - -14.089722295
174 CR(1)N53 311 1.999213002 - -14.218633673
175 CR(1)C54 312 1.998952180 - -10.088163137
176 CR(1)C55 313 1.998977727 - -10.040242749
177 CR(1)C56 314 1.998969106 - -10.040580928
178 CR(1)C57 315 1.998956242 - -10.089453293
179 CR(1)C58 316 1.998994569 - -10.050740292
180 CR(1)C59 317 1.999119879 - -10.051674089
181 CR(1)C60 318 1.999117879 - -10.045457727
182 CR(1)C61 319 1.999037888 - -10.047116031
183 CR(1)C66 320 1.999037161 - -10.045399994
184 CR(1)C67 321 1.999117604 - -10.043704453
185 CR(1)C68 322 1.999124041 - -10.048782796
186 CR(1)C69 323 1.999002545 - -10.046282132
187 CR(1)N74 324 1.999212916 - -14.217369754
188 CR(1)C75 325 1.998951051 - -10.087684680
189 CR(1)C76 326 1.998971893 - -10.039487954
190 CR(1)C77 327 1.998971893 - -10.039487954
191 CR(1)C78 328 1.998951051 - -10.087684680
192 CR(1)C79 329 1.999001043 - -10.046986177
193 CR(1)C80 330 1.999118001 - -10.049818407
194 CR(1)C81 331 1.999116840 - -10.044403920
195 CR(1)C82 332 1.999037654 - -10.046126492
196 CR(1)C87 333 1.999037654 - -10.046126492
197 CR(1)C88 334 1.999116840 - -10.044403920
198 CR(1)C89 335 1.999118001 - -10.049818407
199 CR(1)C90 336 1.999001043 - -10.046986177
200 LP(1)N7 337 1.662409972 - -0.269044031
201 LP(1)N29 338 1.968290607 - -0.524222584
202 LP(1)N30 339 1.670115141 - -0.267304765
203 LP(1)N52 340 1.968290607 - -0.524222584
204 LP(1)N53 341 1.662409972 - -0.269044031
205 LP(1)N74 342 1.664354674 - -0.266887123
206 RY*(1)C1 343 0.004999908 - 1.273868841
207 RY*(2)C1 344 0.004900628 - 0.995742625
208 RY*(3)C1 345 0.002795508 - 0.926932021
209 RY*(4)C1 346 0.001312315 - 1.155569398
210 RY*(5)C1 347 0.001307300 - 2.246509348
211 RY*(6)C1 348 0.000658406 - 1.909782209
212 RY*(7)C1 349 0.000184017 - 2.137552462
213 RY*(8)C1 350 0.000129427 - 2.413244762
214 RY*(9)C1 351 0.000086876 - 4.189030466
215 RY*(10)C1 352 0.000036412 - 2.413293277
216 RY*(1)C2 353 0.005537808 - 1.242260696
217 RY*(2)C2 354 0.004622450 - 1.010064923
218 RY*(3)C2 355 0.003029412 - 0.903105023
219 RY*(4)C2 356 0.001356295 - 2.225977389
220 RY*(5)C2 357 0.001240167 - 1.196128158
221 RY*(6)C2 358 0.000756129 - 1.910950133
222 RY*(7)C2 359 0.000190029 - 2.126161150
223 RY*(8)C2 360 0.000133804 - 2.430782555
224 RY*(9)C2 361 0.000085469 - 4.066353088
225 RY*(10)C2 362 0.000035059 - 2.483089948
226 RY*(1)C3 363 0.005236666 - 1.477403648
227 RY*(2)C3 364 0.002350283 - 1.183135762
228 RY*(3)C3 365 0.001216175 - 1.105961769
229 RY*(4)C3 366 0.000919370 - 1.025590770
230 RY*(5)C3 367 0.000742161 - 1.906436661
231 RY*(6)C3 368 0.000414032 - 1.864393068
232 RY*(7)C3 369 0.000394438 - 2.356797899
233 RY*(8)C3 370 0.000102028 - 3.773912900
234 RY*(9)C3 371 0.000068279 - 2.436830111
235 RY*(10)C3 372 0.000022533 - 2.474008400
236 RY*(1)C4 373 0.005871979 - 1.291081917
237 RY*(2)C4 374 0.004496862 - 0.885974134
238 RY*(3)C4 375 0.003544800 - 0.897203459
239 RY*(4)C4 376 0.001347732 - 2.331180631
240 RY*(5)C4 377 0.001192785 - 1.294363184
241 RY*(6)C4 378 0.000783320 - 1.841221760
242 RY*(7)C4 379 0.000207417 - 2.095478935
243 RY*(8)C4 380 0.000143535 - 2.387357725
244 RY*(9)C4 381 0.000087154 - 3.968955657
245 RY*(10)C4 382 0.000029487 - 2.569209393
246 RY*(1)C5 383 0.005242795 - 1.477415327
247 RY*(2)C5 384 0.002350801 - 1.183211973
248 RY*(3)C5 385 0.001222865 - 1.111933735
249 RY*(4)C5 386 0.000917636 - 1.023661948
250 RY*(5)C5 387 0.000743926 - 1.901165939
251 RY*(6)C5 388 0.000414476 - 1.856785556
252 RY*(7)C5 389 0.000394639 - 2.365599497
253 RY*(8)C5 390 0.000102028 - 3.773852798
254 RY*(9)C5 391 0.000068315 - 2.436884098
255 RY*(10)C5 392 0.000022532 - 2.473997771
256 RY*(1)C6 393 0.005535229 - 1.243562662
257 RY*(2)C6 394 0.004616251 - 1.009194571
258 RY*(3)C6 395 0.003040929 - 0.893366023
259 RY*(4)C6 396 0.001363843 - 2.256775442
260 RY*(5)C6 397 0.001242460 - 1.181749796
261 RY*(6)C6 398 0.000771382 - 1.901498496
262 RY*(7)C6 399 0.000190651 - 2.128197476
263 RY*(8)C6 400 0.000133813 - 2.430902402
264 RY*(9)C6 401 0.000085458 - 4.066046016
265 RY*(10)C6 402 0.000035059 - 2.483068114
266 RY*(1)N7 403 0.004378884 - 1.009444461
267 RY*(2)N7 404 0.001828808 - 1.992415127
268 RY*(3)N7 405 0.001214443 - 1.484181919
269 RY*(4)N7 406 0.000703954 - 1.912446497
270 RY*(5)N7 407 0.000513986 - 2.277537487
271 RY*(6)N7 408 0.000365173 - 1.736133398
272 RY*(7)N7 409 0.000202092 - 2.254020210
273 RY*(8)N7 410 0.000130159 - 2.553527176
274 RY*(9)N7 411 0.000059981 - 2.198314259
275 RY*(10)N7 412 0.000023938 - 4.093906672
276 RY*(1)C8 413 0.005864696 - 1.220781371
277 RY*(2)C8 414 0.004302242 - 1.306977445
278 RY*(3)C8 415 0.001915198 - 1.506825611
279 RY*(4)C8 416 0.001153195 - 1.079536282
280 RY*(5)C8 417 0.000804390 - 1.472084365
281 RY*(6)C8 418 0.000699196 - 1.664316707
282 RY*(7)C8 419 0.000180516 - 2.317173418
283 RY*(8)C8 420 0.000123885 - 2.671479519
284 RY*(9)C8 421 0.000074169 - 3.851009546
285 RY*(10)C8 422 0.000025357 - 2.616192767
286 RY*(1)C9 423 0.006011094 - 1.252467308
287 RY*(2)C9 424 0.003777764 - 1.469941270
288 RY*(3)C9 425 0.000919270 - 1.659380026
289 RY*(4)C9 426 0.000543498 - 1.185501475
290 RY*(5)C9 427 0.000459404 - 1.143169201
291 RY*(6)C9 428 0.000403203 - 1.766307581
292 RY*(7)C9 429 0.000104148 - 3.055821038
293 RY*(8)C9 430 0.000086756 - 2.486078099
294 RY*(9)C9 431 0.000066742 - 3.236989921
295 RY*(10)C9 432 0.000017396 - 2.609867316
296 RY*(1)C10 433 0.005961299 - 1.259832240
297 RY*(2)C10 434 0.003742845 - 1.467720234
298 RY*(3)C10 435 0.000902464 - 1.721730548
299 RY*(4)C10 436 0.000486704 - 0.979885830
300 RY*(5)C10 437 0.000462724 - 1.272911020
301 RY*(6)C10 438 0.000418421 - 1.783544102
302 RY*(7)C10 439 0.000103155 - 3.077300775
303 RY*(8)C10 440 0.000071320 - 3.122594080
304 RY*(9)C10 441 0.000079003 - 2.569185670
305 RY*(10)C10 442 0.000017297 - 2.615524407
306 RY*(1)C11 443 0.005978558 - 1.237050159
307 RY*(2)C11 444 0.004279862 - 1.300281636
308 RY*(3)C11 445 0.001975150 - 1.469347825
309 RY*(4)C11 446 0.001089935 - 1.051193054
310 RY*(5)C11 447 0.000755098 - 1.747720827
311 RY*(6)C11 448 0.000632645 - 1.401593298
312 RY*(7)C11 449 0.000177528 - 2.325783224
313 RY*(8)C11 450 0.000123019 - 2.640675626
314 RY*(9)C11 451 0.000072275 - 3.897992096
315 RY*(10)C11 452 0.000018630 - 2.518066075
316 RY*(1)C12 453 0.003971193 - 1.309602711
317 RY*(2)C12 454 0.002810457 - 0.784768359
318 RY*(3)C12 455 0.000898645 - 1.099796265
319 RY*(4)C12 456 0.000551599 - 1.524008870
320 RY*(5)C12 457 0.000412983 - 1.275806764
321 RY*(6)C12 458 0.000074311 - 2.463039470
322 RY*(7)C12 459 0.000038425 - 3.576174388
323 RY*(8)C12 460 0.000047677 - 2.078037024
324 RY*(9)C12 461 0.000025976 - 2.098271318
325 RY*(10)C12 462 0.000013750 - 2.632324868
326 RY*(1)C13 463 0.004932098 - 1.284491542
327 RY*(2)C13 464 0.002796171 - 0.718251247
328 RY*(3)C13 465 0.000741021 - 1.893720971
329 RY*(4)C13 466 0.000563705 - 0.763132040
330 RY*(5)C13 467 0.000248668 - 1.201803755
331 RY*(6)C13 468 0.000094782 - 2.338572709
332 RY*(7)C13 469 0.000046606 - 3.308272482
333 RY*(8)C13 470 0.000006286 - 1.837807690
334 RY*(9)C13 471 0.000010412 - 2.235294658
335 RY*(10)C13 472 0.000009486 - 2.913021380
336 RY*(1)C14 473 0.004678656 - 1.286160126
337 RY*(2)C14 474 0.002784862 - 0.712335256
338 RY*(3)C14 475 0.000695181 - 1.540097432
339 RY*(4)C14 476 0.000532104 - 1.114716533
340 RY*(5)C14 477 0.000226191 - 1.198521197
341 RY*(6)C14 478 0.000099264 - 2.352969828
342 RY*(7)C14 479 0.000045682 - 3.319267202
343 RY*(8)C14 480 0.000006912 - 2.361341546
344 RY*(9)C14 481 0.000010513 - 2.238715919
345 RY*(10)C14 482 0.000003380 - 2.374011747
346 RY*(1)C15 483 0.004426438 - 1.292770290
347 RY*(2)C15 484 0.002506422 - 0.745674892
348 RY*(3)C15 485 0.000847044 - 1.525384045
349 RY*(4)C15 486 0.000432188 - 1.098907557
350 RY*(5)C15 487 0.000364711 - 1.319502918
351 RY*(6)C15 488 0.000077344 - 2.450596206
352 RY*(7)C15 489 0.000038987 - 3.595051722
353 RY*(8)C15 490 0.000019283 - 2.033702177
354 RY*(9)C15 491 0.000020561 - 2.612778510
355 RY*(10)C15 492 0.000016085 - 1.952038837
356 RY*(1)H16 493 0.000881765 - 0.573651466
357 RY*(1)H17 494 0.000757339 - 0.566652934
358 RY*(1)H18 495 0.000790681 - 0.566946860
359 RY*(1)H19 496 0.001206764 - 0.708198390
360 RY*(1)C20 497 0.004442487 - 1.292319730
361 RY*(2)C20 498 0.002490182 - 0.745266050
362 RY*(3)C20 499 0.000840042 - 1.548551979
363 RY*(4)C20 500 0.000433424 - 1.067306091
364 RY*(5)C20 501 0.000361335 - 1.322531101
365 RY*(6)C20 502 0.000078040 - 2.447140694
366 RY*(7)C20 503 0.000039394 - 3.598287981
367 RY*(8)C20 504 0.000016194 - 2.216322815
368 RY*(9)C20 505 0.000023270 - 2.317969311
369 RY*(10)C20 506 0.000016693 - 2.060765201
370 RY*(1)C21 507 0.004690023 - 1.284781140
371 RY*(2)C21 508 0.002779809 - 0.710424076
372 RY*(3)C21 509 0.000706385 - 1.428488195
373 RY*(4)C21 510 0.000535112 - 1.220935688
374 RY*(5)C21 511 0.000227114 - 1.190265990
375 RY*(6)C21 512 0.000099704 - 2.354574958
376 RY*(7)C21 513 0.000045730 - 3.301962352
377 RY*(8)C21 514 0.000004010 - 2.104642602
378 RY*(9)C21 515 0.000012421 - 2.074338887
379 RY*(10)C21 516 0.000003973 - 2.811585124
380 RY*(1)C22 517 0.004948675 - 1.277887400
381 RY*(2)C22 518 0.002829254 - 0.713170074
382 RY*(3)C22 519 0.000747084 - 1.949528718
383 RY*(4)C22 520 0.000605579 - 0.697256353
384 RY*(5)C22 521 0.000263125 - 1.207539965
385 RY*(6)C22 522 0.000093146 - 2.346958898
386 RY*(7)C22 523 0.000045977 - 3.250477038
387 RY*(8)C22 524 0.000012488 - 2.071630674
388 RY*(9)C22 525 0.000007009 - 3.163281380
389 RY*(10)C22 526 0.000005635 - 1.786842802
390 RY*(1)C23 527 0.003846507 - 1.303262354
391 RY*(2)C23 528 0.002674690 - 0.791529779
392 RY*(3)C23 529 0.000868667 - 1.117411173
393 RY*(4)C23 530 0.000567912 - 1.510549509
394 RY*(5)C23 531 0.000472196 - 1.258502441
395 RY*(6)C23 532 0.000073922 - 2.468277472
396 RY*(7)C23 533 0.000025947 - 2.120509841
397 RY*(8)C23 534 0.000033066 - 4.026406198
398 RY*(9)C23 535 0.000031332 - 2.248000688
399 RY*(10)C23 536 0.000027885 - 2.015943395
400 RY*(1)H24 537 0.000990225 - 0.715184113
401 RY*(1)H25 538 0.000752854 - 0.562251133
402 RY*(1)H26 539 0.000750988 - 0.565094899
403 RY*(1)H27 540 0.000879352 - 0.572734756
404 RY*(1)C28 541 0.018774605 - 0.631058399
405 RY*(2)C28 542 0.003627865 - 0.858961280
406 RY*(3)C28 543 0.001196635 - 1.470752667
407 RY*(4)C28 544 0.000828376 - 1.255904959
408 RY*(5)C28 545 0.000313666 - 1.716023701
409 RY*(6)C28 546 0.000113645 - 3.839384660
410 RY*(7)C28 547 0.000055695 - 2.466727642
411 RY*(8)C28 548 0.000047507 - 2.531193144
412 RY*(9)C28 549 0.000015995 - 2.103561656
413 RY*(10)C28 550 0.000020654 - 1.962690718
414 RY*(1)N29 551 0.001980701 - 1.722531611
415 RY*(2)N29 552 0.000387268 - 0.821518401
416 RY*(3)N29 553 0.000131578 - 1.422776877
417 RY*(4)N29 554 0.000045367 - 0.865652560
418 RY*(5)N29 555 0.000003729 - 4.138594526
419 RY*(6)N29 556 0.000001442 - 1.840540238
420 RY*(7)N29 557 0.000006171 - 1.975328207
421 RY*(8)N29 558 0.000004626 - 1.769751928
422 RY*(9)N29 559 0.000005794 - 1.914488943
423 RY*(10)N29 560 0.000004559 - 1.854630057
424 RY*(1)N30 561 0.004314410 - 0.992344360
425 RY*(2)N30 562 0.001821800 - 1.993649244
426 RY*(3)N30 563 0.001110715 - 1.486677815
427 RY*(4)N30 564 0.000713731 - 1.902089669
428 RY*(5)N30 565 0.000485015 - 2.311120997
429 RY*(6)N30 566 0.000365063 - 1.715818264
430 RY*(7)N30 567 0.000241502 - 2.223326060
431 RY*(8)N30 568 0.000123032 - 2.540603004
432 RY*(9)N30 569 0.000055116 - 2.189255771
433 RY*(10)N30 570 0.000018707 - 4.162538774
434 RY*(1)C31 571 0.005912718 - 1.224419183
435 RY*(2)C31 572 0.004215978 - 1.291800644
436 RY*(3)C31 573 0.001911981 - 1.537550744
437 RY*(4)C31 574 0.001089280 - 1.037811396
438 RY*(5)C31 575 0.000758152 - 1.716679931
439 RY*(6)C31 576 0.000647050 - 1.339367479
440 RY*(7)C31 577 0.000173172 - 2.328771748
441 RY*(8)C31 578 0.000121035 - 2.645659410
442 RY*(9)C31 579 0.000069873 - 3.885371531
443 RY*(10)C31 580 0.000015717 - 2.509486416
444 RY*(1)C32 581 0.005978011 - 1.256232276
445 RY*(2)C32 582 0.003746268 - 1.471053927
446 RY*(3)C32 583 0.000894387 - 1.740011001
447 RY*(4)C32 584 0.000492079 - 1.041050596
448 RY*(5)C32 585 0.000453414 - 1.195655978
449 RY*(6)C32 586 0.000409448 - 1.782603225
450 RY*(7)C32 587 0.000103495 - 3.048211906
451 RY*(8)C32 588 0.000083598 - 2.464458370
452 RY*(9)C32 589 0.000066427 - 3.255622681
453 RY*(10)C32 590 0.000017140 - 2.616042984
454 RY*(1)C33 591 0.005978011 - 1.256232276
455 RY*(2)C33 592 0.003746268 - 1.471053927
456 RY*(3)C33 593 0.000894387 - 1.740011001
457 RY*(4)C33 594 0.000492079 - 1.041050596
458 RY*(5)C33 595 0.000453414 - 1.195655979
459 RY*(6)C33 596 0.000409448 - 1.782603224
460 RY*(7)C33 597 0.000103495 - 3.048211901
461 RY*(8)C33 598 0.000083598 - 2.464458369
462 RY*(9)C33 599 0.000066427 - 3.255622683
463 RY*(10)C33 600 0.000017140 - 2.616042987
464 RY*(1)C34 601 0.005912718 - 1.224419183
465 RY*(2)C34 602 0.004215978 - 1.291800643
466 RY*(3)C34 603 0.001911981 - 1.537550744
467 RY*(4)C34 604 0.001089280 - 1.037811396
468 RY*(5)C34 605 0.000758152 - 1.716679931
469 RY*(6)C34 606 0.000647050 - 1.339367479
470 RY*(7)C34 607 0.000173172 - 2.328771748
471 RY*(8)C34 608 0.000121035 - 2.645659409
472 RY*(9)C34 609 0.000069873 - 3.885371530
473 RY*(10)C34 610 0.000015717 - 2.509486417
474 RY*(1)C35 611 0.003824807 - 1.292868914
475 RY*(2)C35 612 0.002624180 - 0.772561488
476 RY*(3)C35 613 0.000802202 - 1.341652794
477 RY*(4)C35 614 0.000507931 - 1.272581627
478 RY*(5)C35 615 0.000421163 - 1.264078411
479 RY*(6)C35 616 0.000069376 - 2.472650917
480 RY*(7)C35 617 0.000039801 - 3.452519975
481 RY*(8)C35 618 0.000024802 - 2.381084917
482 RY*(9)C35 619 0.000013923 - 1.793544421
483 RY*(10)C35 620 0.000012695 - 2.657829258
484 RY*(1)C36 621 0.004887477 - 1.280952974
485 RY*(2)C36 622 0.002799614 - 0.716181208
486 RY*(3)C36 623 0.000747581 - 1.926819178
487 RY*(4)C36 624 0.000570043 - 0.725082476
488 RY*(5)C36 625 0.000250190 - 1.210643609
489 RY*(6)C36 626 0.000093411 - 2.342759009
490 RY*(7)C36 627 0.000046324 - 3.283714983
491 RY*(8)C36 628 0.000004296 - 1.718022977
492 RY*(9)C36 629 0.000008586 - 2.774530013
493 RY*(10)C36 630 0.000012050 - 2.499890188
494 RY*(1)C37 631 0.004697158 - 1.286337199
495 RY*(2)C37 632 0.002775331 - 0.713924282
496 RY*(3)C37 633 0.000707999 - 1.457741620
497 RY*(4)C37 634 0.000529232 - 1.198754368
498 RY*(5)C37 635 0.000225885 - 1.192342119
499 RY*(6)C37 636 0.000099750 - 2.354724507
500 RY*(7)C37 637 0.000045753 - 3.314738016
501 RY*(8)C37 638 0.000014029 - 2.126088672
502 RY*(9)C37 639 0.000002034 - 1.724157237
503 RY*(10)C37 640 0.000004425 - 3.138657458
504 RY*(1)C38 641 0.004436119 - 1.294737808
505 RY*(2)C38 642 0.002495306 - 0.746410951
506 RY*(3)C38 643 0.000847518 - 1.552095798
507 RY*(4)C38 644 0.000424910 - 1.069933796
508 RY*(5)C38 645 0.000361375 - 1.327245793
509 RY*(6)C38 646 0.000077683 - 2.453308645
510 RY*(7)C38 647 0.000038974 - 3.591078682
511 RY*(8)C38 648 0.000016036 - 1.777818755
512 RY*(9)C38 649 0.000020125 - 2.700062080
513 RY*(10)C38 650 0.000019133 - 2.123555975
514 RY*(1)H39 651 0.000877389 - 0.574442757
515 RY*(1)H40 652 0.000752615 - 0.568269844
516 RY*(1)H41 653 0.000755833 - 0.564978829
517 RY*(1)H42 654 0.000957792 - 0.682544914
518 RY*(1)C43 655 0.004436119 - 1.294737808
519 RY*(2)C43 656 0.002495306 - 0.746410951
520 RY*(3)C43 657 0.000847518 - 1.552095798
521 RY*(4)C43 658 0.000424910 - 1.069933796
522 RY*(5)C43 659 0.000361375 - 1.327245794
523 RY*(6)C43 660 0.000077683 - 2.453308644
524 RY*(7)C43 661 0.000038974 - 3.591078673
525 RY*(8)C43 662 0.000016036 - 1.777818755
526 RY*(9)C43 663 0.000020125 - 2.700062090
527 RY*(10)C43 664 0.000019133 - 2.123555974
528 RY*(1)C44 665 0.004697158 - 1.286337199
529 RY*(2)C44 666 0.002775331 - 0.713924282
530 RY*(3)C44 667 0.000707999 - 1.457741620
531 RY*(4)C44 668 0.000529232 - 1.198754368
532 RY*(5)C44 669 0.000225885 - 1.192342119
533 RY*(6)C44 670 0.000099750 - 2.354724507
534 RY*(7)C44 671 0.000045753 - 3.314738014
535 RY*(8)C44 672 0.000014029 - 2.126088672
536 RY*(9)C44 673 0.000002034 - 1.724157237
537 RY*(10)C44 674 0.000004425 - 3.138657459
538 RY*(1)C45 675 0.004887477 - 1.280952974
539 RY*(2)C45 676 0.002799614 - 0.716181208
540 RY*(3)C45 677 0.000747581 - 1.926819178
541 RY*(4)C45 678 0.000570043 - 0.725082476
542 RY*(5)C45 679 0.000250190 - 1.210643609
543 RY*(6)C45 680 0.000093411 - 2.342759009
544 RY*(7)C45 681 0.000046324 - 3.283714984
545 RY*(8)C45 682 0.000004296 - 1.718022977
546 RY*(9)C45 683 0.000008586 - 2.774530013
547 RY*(10)C45 684 0.000012050 - 2.499890187
548 RY*(1)C46 685 0.003824807 - 1.292868914
549 RY*(2)C46 686 0.002624180 - 0.772561488
550 RY*(3)C46 687 0.000802202 - 1.341652794
551 RY*(4)C46 688 0.000507931 - 1.272581627
552 RY*(5)C46 689 0.000421163 - 1.264078412
553 RY*(6)C46 690 0.000069376 - 2.472650918
554 RY*(7)C46 691 0.000039801 - 3.452519972
555 RY*(8)C46 692 0.000024802 - 2.381084911
556 RY*(9)C46 693 0.000013923 - 1.793544421
557 RY*(10)C46 694 0.000012695 - 2.657829266
558 RY*(1)H47 695 0.000957792 - 0.682544914
559 RY*(1)H48 696 0.000755833 - 0.564978829
560 RY*(1)H49 697 0.000752615 - 0.568269844
561 RY*(1)H50 698 0.000877389 - 0.574442757
562 RY*(1)C51 699 0.018774605 - 0.631058399
563 RY*(2)C51 700 0.003627865 - 0.858961280
564 RY*(3)C51 701 0.001196635 - 1.470752667
565 RY*(4)C51 702 0.000828376 - 1.255904960
566 RY*(5)C51 703 0.000313666 - 1.716023701
567 RY*(6)C51 704 0.000113645 - 3.839384659
568 RY*(7)C51 705 0.000055695 - 2.466727635
569 RY*(8)C51 706 0.000047507 - 2.531193146
570 RY*(9)C51 707 0.000015995 - 2.103561662
571 RY*(10)C51 708 0.000020654 - 1.962690718
572 RY*(1)N52 709 0.001980701 - 1.722531611
573 RY*(2)N52 710 0.000387268 - 0.821518401
574 RY*(3)N52 711 0.000131578 - 1.422776877
575 RY*(4)N52 712 0.000045367 - 0.865652560
576 RY*(5)N52 713 0.000003729 - 4.138594526
577 RY*(6)N52 714 0.000001442 - 1.840540238
578 RY*(7)N52 715 0.000006171 - 1.975328207
579 RY*(8)N52 716 0.000004626 - 1.769751928
580 RY*(9)N52 717 0.000005794 - 1.914488943
581 RY*(10)N52 718 0.000004559 - 1.854630057
582 RY*(1)N53 719 0.004378884 - 1.009444461
583 RY*(2)N53 720 0.001828808 - 1.992415127
584 RY*(3)N53 721 0.001214443 - 1.484181919
585 RY*(4)N53 722 0.000703954 - 1.912446497
586 RY*(5)N53 723 0.000513986 - 2.277537487
587 RY*(6)N53 724 0.000365173 - 1.736133398
588 RY*(7)N53 725 0.000202092 - 2.254020210
589 RY*(8)N53 726 0.000130159 - 2.553527176
590 RY*(9)N53 727 0.000059981 - 2.198314259
591 RY*(10)N53 728 0.000023938 - 4.093906673
592 RY*(1)C54 729 0.005978558 - 1.237050159
593 RY*(2)C54 730 0.004279862 - 1.300281636
594 RY*(3)C54 731 0.001975150 - 1.469347825
595 RY*(4)C54 732 0.001089935 - 1.051193054
596 RY*(5)C54 733 0.000755098 - 1.747720827
597 RY*(6)C54 734 0.000632645 - 1.401593298
598 RY*(7)C54 735 0.000177528 - 2.325783224
599 RY*(8)C54 736 0.000123019 - 2.640675626
600 RY*(9)C54 737 0.000072275 - 3.897992097
601 RY*(10)C54 738 0.000018630 - 2.518066074
602 RY*(1)C55 739 0.005961299 - 1.259832240
603 RY*(2)C55 740 0.003742845 - 1.467720234
604 RY*(3)C55 741 0.000902464 - 1.721730548
605 RY*(4)C55 742 0.000486704 - 0.979885830
606 RY*(5)C55 743 0.000462724 - 1.272911020
607 RY*(6)C55 744 0.000418421 - 1.783544101
608 RY*(7)C55 745 0.000103155 - 3.077300772
609 RY*(8)C55 746 0.000071320 - 3.122594081
610 RY*(9)C55 747 0.000079003 - 2.569185670
611 RY*(10)C55 748 0.000017297 - 2.615524408
612 RY*(1)C56 749 0.006011094 - 1.252467308
613 RY*(2)C56 750 0.003777764 - 1.469941270
614 RY*(3)C56 751 0.000919270 - 1.659380026
615 RY*(4)C56 752 0.000543498 - 1.185501475
616 RY*(5)C56 753 0.000459404 - 1.143169201
617 RY*(6)C56 754 0.000403203 - 1.766307581
618 RY*(7)C56 755 0.000104148 - 3.055821038
619 RY*(8)C56 756 0.000086756 - 2.486078100
620 RY*(9)C56 757 0.000066742 - 3.236989921
621 RY*(10)C56 758 0.000017396 - 2.609867315
622 RY*(1)C57 759 0.005864696 - 1.220781371
623 RY*(2)C57 760 0.004302242 - 1.306977445
624 RY*(3)C57 761 0.001915198 - 1.506825611
625 RY*(4)C57 762 0.001153195 - 1.079536282
626 RY*(5)C57 763 0.000804390 - 1.472084365
627 RY*(6)C57 764 0.000699196 - 1.664316707
628 RY*(7)C57 765 0.000180516 - 2.317173418
629 RY*(8)C57 766 0.000123885 - 2.671479520
630 RY*(9)C57 767 0.000074169 - 3.851009548
631 RY*(10)C57 768 0.000025357 - 2.616192763
632 RY*(1)C58 769 0.003846507 - 1.303262354
633 RY*(2)C58 770 0.002674690 - 0.791529779
634 RY*(3)C58 771 0.000868667 - 1.117411173
635 RY*(4)C58 772 0.000567912 - 1.510549509
636 RY*(5)C58 773 0.000472196 - 1.258502441
637 RY*(6)C58 774 0.000073922 - 2.468277472
638 RY*(7)C58 775 0.000025947 - 2.120509841
639 RY*(8)C58 776 0.000033066 - 4.026406198
640 RY*(9)C58 777 0.000031332 - 2.248000688
641 RY*(10)C58 778 0.000027885 - 2.015943395
642 RY*(1)C59 779 0.004948675 - 1.277887400
643 RY*(2)C59 780 0.002829254 - 0.713170074
644 RY*(3)C59 781 0.000747084 - 1.949528718
645 RY*(4)C59 782 0.000605579 - 0.697256353
646 RY*(5)C59 783 0.000263125 - 1.207539965
647 RY*(6)C59 784 0.000093146 - 2.346958898
648 RY*(7)C59 785 0.000045977 - 3.250477038
649 RY*(8)C59 786 0.000012488 - 2.071630674
650 RY*(9)C59 787 0.000007009 - 3.163281380
651 RY*(10)C59 788 0.000005635 - 1.786842802
652 RY*(1)C60 789 0.004690023 - 1.284781140
653 RY*(2)C60 790 0.002779809 - 0.710424076
654 RY*(3)C60 791 0.000706385 - 1.428488195
655 RY*(4)C60 792 0.000535112 - 1.220935688
656 RY*(5)C60 793 0.000227114 - 1.190265990
657 RY*(6)C60 794 0.000099704 - 2.354574958
658 RY*(7)C60 795 0.000045730 - 3.301962352
659 RY*(8)C60 796 0.000004010 - 2.104642603
660 RY*(9)C60 797 0.000012421 - 2.074338887
661 RY*(10)C60 798 0.000003973 - 2.811585124
662 RY*(1)C61 799 0.004442487 - 1.292319730
663 RY*(2)C61 800 0.002490182 - 0.745266050
664 RY*(3)C61 801 0.000840042 - 1.548551979
665 RY*(4)C61 802 0.000433424 - 1.067306091
666 RY*(5)C61 803 0.000361335 - 1.322531101
667 RY*(6)C61 804 0.000078040 - 2.447140694
668 RY*(7)C61 805 0.000039394 - 3.598287983
669 RY*(8)C61 806 0.000016194 - 2.216322813
670 RY*(9)C61 807 0.000023270 - 2.317969309
671 RY*(10)C61 808 0.000016693 - 2.060765203
672 RY*(1)H62 809 0.000879352 - 0.572734756
673 RY*(1)H63 810 0.000750988 - 0.565094899
674 RY*(1)H64 811 0.000752854 - 0.562251133
675 RY*(1)H65 812 0.000990225 - 0.715184113
676 RY*(1)C66 813 0.004426438 - 1.292770290
677 RY*(2)C66 814 0.002506422 - 0.745674892
678 RY*(3)C66 815 0.000847044 - 1.525384045
679 RY*(4)C66 816 0.000432188 - 1.098907557
680 RY*(5)C66 817 0.000364711 - 1.319502918
681 RY*(6)C66 818 0.000077344 - 2.450596207
682 RY*(7)C66 819 0.000038987 - 3.595051721
683 RY*(8)C66 820 0.000019283 - 2.033702178
684 RY*(9)C66 821 0.000020561 - 2.612778510
685 RY*(10)C66 822 0.000016085 - 1.952038838
686 RY*(1)C67 823 0.004678656 - 1.286160126
687 RY*(2)C67 824 0.002784862 - 0.712335256
688 RY*(3)C67 825 0.000695181 - 1.540097432
689 RY*(4)C67 826 0.000532104 - 1.114716533
690 RY*(5)C67 827 0.000226191 - 1.198521197
691 RY*(6)C67 828 0.000099264 - 2.352969828
692 RY*(7)C67 829 0.000045682 - 3.319267201
693 RY*(8)C67 830 0.000006912 - 2.361341546
694 RY*(9)C67 831 0.000010513 - 2.238715919
695 RY*(10)C67 832 0.000003380 - 2.374011749
696 RY*(1)C68 833 0.004932098 - 1.284491542
697 RY*(2)C68 834 0.002796171 - 0.718251246
698 RY*(3)C68 835 0.000741021 - 1.893720971
699 RY*(4)C68 836 0.000563705 - 0.763132040
700 RY*(5)C68 837 0.000248668 - 1.201803755
701 RY*(6)C68 838 0.000094782 - 2.338572709
702 RY*(7)C68 839 0.000046606 - 3.308272482
703 RY*(8)C68 840 0.000006286 - 1.837807690
704 RY*(9)C68 841 0.000010412 - 2.235294658
705 RY*(10)C68 842 0.000009486 - 2.913021380
706 RY*(1)C69 843 0.003971193 - 1.309602711
707 RY*(2)C69 844 0.002810457 - 0.784768359
708 RY*(3)C69 845 0.000898645 - 1.099796265
709 RY*(4)C69 846 0.000551599 - 1.524008870
710 RY*(5)C69 847 0.000412983 - 1.275806764
711 RY*(6)C69 848 0.000074311 - 2.463039471
712 RY*(7)C69 849 0.000038425 - 3.576174394
713 RY*(8)C69 850 0.000047677 - 2.078037024
714 RY*(9)C69 851 0.000025976 - 2.098271316
715 RY*(10)C69 852 0.000013750 - 2.632324864
716 RY*(1)H70 853 0.001206764 - 0.708198390
717 RY*(1)H71 854 0.000790681 - 0.566946860
718 RY*(1)H72 855 0.000757339 - 0.566652934
719 RY*(1)H73 856 0.000881765 - 0.573651466
720 RY*(1)N74 857 0.004548158 - 1.012755339
721 RY*(2)N74 858 0.001844903 - 1.999759200
722 RY*(3)N74 859 0.001290664 - 1.495233322
723 RY*(4)N74 860 0.000692351 - 1.921079806
724 RY*(5)N74 861 0.000521118 - 2.264360650
725 RY*(6)N74 862 0.000349072 - 1.762845882
726 RY*(7)N74 863 0.000195630 - 2.270607452
727 RY*(8)N74 864 0.000132946 - 2.578895195
728 RY*(9)N74 865 0.000061591 - 2.206388167
729 RY*(10)N74 866 0.000030029 - 4.048148501
730 RY*(1)C75 867 0.005922509 - 1.243841781
731 RY*(2)C75 868 0.004368890 - 1.312674541
732 RY*(3)C75 869 0.001964242 - 1.486993428
733 RY*(4)C75 870 0.001135636 - 1.088938163
734 RY*(5)C75 871 0.000803412 - 1.478575156
735 RY*(6)C75 872 0.000690766 - 1.688522988
736 RY*(7)C75 873 0.000183289 - 2.329005384
737 RY*(8)C75 874 0.000125183 - 2.693744248
738 RY*(9)C75 875 0.000074621 - 3.849423565
739 RY*(10)C75 876 0.000026385 - 2.600558149
740 RY*(1)C76 877 0.005994873 - 1.259433490
741 RY*(2)C76 878 0.003758883 - 1.471671131
742 RY*(3)C76 879 0.000910527 - 1.674021050
743 RY*(4)C76 880 0.000529321 - 1.104524414
744 RY*(5)C76 881 0.000465761 - 1.160817870
745 RY*(6)C76 882 0.000416105 - 1.819046400
746 RY*(7)C76 883 0.000103952 - 3.072726518
747 RY*(8)C76 884 0.000086797 - 2.492946116
748 RY*(9)C76 885 0.000066119 - 3.219163552
749 RY*(10)C76 886 0.000017326 - 2.614273764
750 RY*(1)C77 887 0.005994873 - 1.259433490
751 RY*(2)C77 888 0.003758883 - 1.471671131
752 RY*(3)C77 889 0.000910527 - 1.674021050
753 RY*(4)C77 890 0.000529321 - 1.104524414
754 RY*(5)C77 891 0.000465761 - 1.160817870
755 RY*(6)C77 892 0.000416105 - 1.819046400
756 RY*(7)C77 893 0.000103952 - 3.072726520
757 RY*(8)C77 894 0.000086797 - 2.492946116
758 RY*(9)C77 895 0.000066119 - 3.219163550
759 RY*(10)C77 896 0.000017326 - 2.614273764
760 RY*(1)C78 897 0.005922509 - 1.243841781
761 RY*(2)C78 898 0.004368890 - 1.312674541
762 RY*(3)C78 899 0.001964242 - 1.486993428
763 RY*(4)C78 900 0.001135636 - 1.088938163
764 RY*(5)C78 901 0.000803412 - 1.478575156
765 RY*(6)C78 902 0.000690766 - 1.688522988
766 RY*(7)C78 903 0.000183289 - 2.329005384
767 RY*(8)C78 904 0.000125183 - 2.693744248
768 RY*(9)C78 905 0.000074621 - 3.849423565
769 RY*(10)C78 906 0.000026385 - 2.600558150
770 RY*(1)C79 907 0.003983434 - 1.310982744
771 RY*(2)C79 908 0.002846224 - 0.794153065
772 RY*(3)C79 909 0.000968385 - 0.970896573
773 RY*(4)C79 910 0.000580572 - 1.683399459
774 RY*(5)C79 911 0.000466917 - 1.262995257
775 RY*(6)C79 912 0.000077807 - 2.459808041
776 RY*(7)C79 913 0.000044621 - 1.859395848
777 RY*(8)C79 914 0.000044674 - 2.380680209
778 RY*(9)C79 915 0.000037322 - 3.581104210
779 RY*(10)C79 916 0.000017457 - 2.658683768
780 RY*(1)C80 917 0.004974290 - 1.281395585
781 RY*(2)C80 918 0.002818795 - 0.716642696
782 RY*(3)C80 919 0.000747998 - 1.932100556
783 RY*(4)C80 920 0.000598350 - 0.721134491
784 RY*(5)C80 921 0.000258249 - 1.198461263
785 RY*(6)C80 922 0.000094488 - 2.340843860
786 RY*(7)C80 923 0.000046363 - 3.295350002
787 RY*(8)C80 924 0.000005125 - 1.737691954
788 RY*(9)C80 925 0.000009022 - 2.783212256
789 RY*(10)C80 926 0.000012537 - 2.481537667
790 RY*(1)C81 927 0.004674846 - 1.285625345
791 RY*(2)C81 928 0.002787693 - 0.710488032
792 RY*(3)C81 929 0.000704333 - 1.442992147
793 RY*(4)C81 930 0.000540941 - 1.207372262
794 RY*(5)C81 931 0.000227461 - 1.196123190
795 RY*(6)C81 932 0.000099169 - 2.354849753
796 RY*(7)C81 933 0.000045592 - 3.311686200
797 RY*(8)C81 934 0.000013726 - 2.214065076
798 RY*(9)C81 935 0.000004922 - 3.036860627
799 RY*(10)C81 936 0.000002158 - 1.729648043
800 RY*(1)C82 937 0.004436281 - 1.292234018
801 RY*(2)C82 938 0.002499984 - 0.746033627
802 RY*(3)C82 939 0.000845089 - 1.542706411
803 RY*(4)C82 940 0.000437763 - 1.076701956
804 RY*(5)C82 941 0.000364764 - 1.320518410
805 RY*(6)C82 942 0.000077679 - 2.445524164
806 RY*(7)C82 943 0.000039342 - 3.606640354
807 RY*(8)C82 944 0.000015869 - 1.780904209
808 RY*(9)C82 945 0.000020756 - 2.684493199
809 RY*(10)C82 946 0.000019610 - 2.128385000
810 RY*(1)H83 947 0.000887010 - 0.573208004
811 RY*(1)H84 948 0.000758296 - 0.565204158
812 RY*(1)H85 949 0.000795922 - 0.565084838
813 RY*(1)H86 950 0.001249934 - 0.732283997
814 RY*(1)C87 951 0.004436281 - 1.292234018
815 RY*(2)C87 952 0.002499984 - 0.746033627
816 RY*(3)C87 953 0.000845089 - 1.542706411
817 RY*(4)C87 954 0.000437763 - 1.076701956
818 RY*(5)C87 955 0.000364764 - 1.320518411
819 RY*(6)C87 956 0.000077679 - 2.445524163
820 RY*(7)C87 957 0.000039342 - 3.606640361
821 RY*(8)C87 958 0.000015869 - 1.780904209
822 RY*(9)C87 959 0.000020756 - 2.684493194
823 RY*(10)C87 960 0.000019610 - 2.128384999
824 RY*(1)C88 961 0.004674846 - 1.285625345
825 RY*(2)C88 962 0.002787693 - 0.710488032
826 RY*(3)C88 963 0.000704333 - 1.442992147
827 RY*(4)C88 964 0.000540941 - 1.207372262
828 RY*(5)C88 965 0.000227461 - 1.196123191
829 RY*(6)C88 966 0.000099169 - 2.354849753
830 RY*(7)C88 967 0.000045592 - 3.311686199
831 RY*(8)C88 968 0.000013726 - 2.214065076
832 RY*(9)C88 969 0.000004922 - 3.036860628
833 RY*(10)C88 970 0.000002158 - 1.729648043
834 RY*(1)C89 971 0.004974290 - 1.281395585
835 RY*(2)C89 972 0.002818795 - 0.716642696
836 RY*(3)C89 973 0.000747998 - 1.932100556
837 RY*(4)C89 974 0.000598350 - 0.721134491
838 RY*(5)C89 975 0.000258249 - 1.198461263
839 RY*(6)C89 976 0.000094488 - 2.340843860
840 RY*(7)C89 977 0.000046363 - 3.295349999
841 RY*(8)C89 978 0.000005125 - 1.737691954
842 RY*(9)C89 979 0.000009022 - 2.783212259
843 RY*(10)C89 980 0.000012537 - 2.481537666
844 RY*(1)C90 981 0.003983434 - 1.310982744
845 RY*(2)C90 982 0.002846224 - 0.794153065
846 RY*(3)C90 983 0.000968385 - 0.970896573
847 RY*(4)C90 984 0.000580572 - 1.683399459
848 RY*(5)C90 985 0.000466917 - 1.262995256
849 RY*(6)C90 986 0.000077807 - 2.459808042
850 RY*(7)C90 987 0.000044621 - 1.859395848
851 RY*(8)C90 988 0.000044674 - 2.380680209
852 RY*(9)C90 989 0.000037322 - 3.581104215
853 RY*(10)C90 990 0.000017457 - 2.658683763
854 RY*(1)H91 991 0.001249934 - 0.732283997
855 RY*(1)H92 992 0.000795922 - 0.565084838
856 RY*(1)H93 993 0.000758296 - 0.565204158
857 RY*(1)H94 994 0.000887010 - 0.573208004
858 BD*(1)C1-C2 0.039186907 - 0.497321550
859 BD*(2)C1-C2 0.386297348 - -0.024427979
860 BD*(1)C1-C6 0.039359183 - 0.497216160
861 BD*(1)C1-N74 0.030461977 - 0.400986416
862 BD*(1)C2-C3 0.034068685 - 0.501862817
863 BD*(1)C2-N53 0.030573049 - 0.401730245
864 BD*(1)C3-C4 0.036178824 - 0.515492744
865 BD*(2)C3-C4 0.411308745 - -0.020208925
866 BD*(1)C3-C51 0.029745497 - 0.485888815
867 BD*(1)C4-C5 0.036313301 - 0.515647866
868 BD*(1)C4-N30 0.032221588 - 0.402396420
869 BD*(1)C5-C6 0.033968717 - 0.501374088
870 BD*(2)C5-C6 0.427261897 - -0.022879855
871 BD*(1)C5-C28 0.029740373 - 0.485903660
872 BD*(1)C6-N7 0.030529420 - 0.401725346
873 BD*(1)N7-C8 0.034360695 - 0.418949902
874 BD*(1)N7-C11 0.035444804 - 0.420997044
875 BD*(1)C8-C9 0.025877776 - 0.549583648
876 BD*(1)C8-C23 0.021321891 - 0.571937949
877 BD*(2)C8-C23 0.418188122 - 0.026241770
878 BD*(1)C9-C10 0.028208639 - 0.528276400
879 BD*(1)C9-C20 0.022070528 - 0.584491862
880 BD*(2)C9-C20 0.402580396 - 0.042206130
881 BD*(1)C10-C11 0.025739404 - 0.549557587
882 BD*(1)C10-C15 0.021998843 - 0.585484883
883 BD*(2)C10-C15 0.405943259 - 0.042827876
884 BD*(1)C11-C12 0.020987816 - 0.578584850
885 BD*(2)C11-C12 0.409131739 - 0.031965104
886 BD*(1)C12-C13 0.013784561 - 0.584359706
887 BD*(1)C12-H19 0.014422030 - 0.471461878
888 BD*(1)C13-C14 0.015151675 - 0.573966584
889 BD*(2)C13-C14 0.372336116 - 0.036861185
890 BD*(1)C13-H18 0.011140412 - 0.479173359
891 BD*(1)C14-C15 0.013500502 - 0.589924628
892 BD*(1)C14-H17 0.011509016 - 0.479850087
893 BD*(1)C15-H16 0.012551720 - 0.470494907
894 BD*(1)C20-C21 0.013434430 - 0.588122652
895 BD*(1)C20-H27 0.012495418 - 0.469634060
896 BD*(1)C21-C22 0.015168717 - 0.571670973
897 BD*(2)C21-C22 0.373243281 - 0.034406717
898 BD*(1)C21-H26 0.011442688 - 0.478495566
899 BD*(1)C22-C23 0.013999285 - 0.580808261
900 BD*(1)C22-H25 0.011066940 - 0.474831592
901 BD*(1)C23-H24 0.013796694 - 0.459990771
902 BD*(1)C28-N29 0.009240741 - 0.876229098
903 BD*(2)C28-N29 0.015164135 - 0.092569452
904 BD*(3)C28-N29 0.067578342 - 0.089707104
905 BD*(1)N30-C31 0.034724878 - 0.425019576
906 BD*(1)N30-C34 0.034724878 - 0.425019576
907 BD*(1)C31-C32 0.025676371 - 0.550158539
908 BD*(1)C31-C46 0.020968812 - 0.576679269
909 BD*(2)C31-C46 0.414069140 - 0.031071210
910 BD*(1)C32-C33 0.028161238 - 0.529073629
911 BD*(1)C32-C43 0.021981211 - 0.586655857
912 BD*(2)C32-C43 0.405432351 - 0.044376322
913 BD*(1)C33-C34 0.025676371 - 0.550158539
914 BD*(1)C33-C38 0.021981211 - 0.586655857
915 BD*(2)C33-C38 0.405432351 - 0.044376322
916 BD*(1)C34-C35 0.020968812 - 0.576679269
917 BD*(2)C34-C35 0.414069140 - 0.031071210
918 BD*(1)C35-C36 0.013717651 - 0.583961558
919 BD*(1)C35-H42 0.013530675 - 0.463213170
920 BD*(1)C36-C37 0.015172795 - 0.573898561
921 BD*(2)C36-C37 0.374922042 - 0.037145323
922 BD*(1)C36-H41 0.011105480 - 0.477492417
923 BD*(1)C37-C38 0.013430560 - 0.591037930
924 BD*(1)C37-H40 0.011419747 - 0.481354155
925 BD*(1)C38-H39 0.012507422 - 0.472396333
926 BD*(1)C43-C44 0.013430560 - 0.591037930
927 BD*(1)C43-H50 0.012507422 - 0.472396333
928 BD*(1)C44-C45 0.015172795 - 0.573898562
929 BD*(2)C44-C45 0.374922042 - 0.037145323
930 BD*(1)C44-H49 0.011419747 - 0.481354155
931 BD*(1)C45-C46 0.013717651 - 0.583961558
932 BD*(1)C45-H48 0.011105480 - 0.477492417
933 BD*(1)C46-H47 0.013530675 - 0.463213170
934 BD*(1)C51-N52 0.009240741 - 0.876229098
935 BD*(2)C51-N52 0.015164135 - 0.092569452
936 BD*(3)C51-N52 0.067578342 - 0.089707104
937 BD*(1)N53-C54 0.035444804 - 0.420997044
938 BD*(1)N53-C57 0.034360695 - 0.418949902
939 BD*(1)C54-C55 0.025739404 - 0.549557587
940 BD*(1)C54-C69 0.020987816 - 0.578584850
941 BD*(2)C54-C69 0.409131739 - 0.031965104
942 BD*(1)C55-C56 0.028208639 - 0.528276400
943 BD*(1)C55-C66 0.021998843 - 0.585484883
944 BD*(2)C55-C66 0.405943259 - 0.042827876
945 BD*(1)C56-C57 0.025877776 - 0.549583648
946 BD*(1)C56-C61 0.022070528 - 0.584491862
947 BD*(2)C56-C61 0.402580396 - 0.042206130
948 BD*(1)C57-C58 0.021321891 - 0.571937949
949 BD*(2)C57-C58 0.418188122 - 0.026241770
950 BD*(1)C58-C59 0.013999285 - 0.580808261
951 BD*(1)C58-H65 0.013796694 - 0.459990771
952 BD*(1)C59-C60 0.015168717 - 0.571670973
953 BD*(2)C59-C60 0.373243281 - 0.034406717
954 BD*(1)C59-H64 0.011066940 - 0.474831592
955 BD*(1)C60-C61 0.013434430 - 0.588122652
956 BD*(1)C60-H63 0.011442688 - 0.478495566
957 BD*(1)C61-H62 0.012495418 - 0.469634060
958 BD*(1)C66-C67 0.013500502 - 0.589924628
959 BD*(1)C66-H73 0.012551720 - 0.470494907
960 BD*(1)C67-C68 0.015151675 - 0.573966584
961 BD*(2)C67-C68 0.372336116 - 0.036861185
962 BD*(1)C67-H72 0.011509016 - 0.479850087
963 BD*(1)C68-C69 0.013784561 - 0.584359706
964 BD*(1)C68-H71 0.011140412 - 0.479173359
965 BD*(1)C69-H70 0.014422030 - 0.471461878
966 BD*(1)N74-C75 0.034931591 - 0.423254386
967 BD*(1)N74-C78 0.034931591 - 0.423254386
968 BD*(1)C75-C76 0.025866158 - 0.550281332
969 BD*(1)C75-C90 0.021298414 - 0.576228527
970 BD*(2)C75-C90 0.415325926 - 0.029449997
971 BD*(1)C76-C77 0.028213183 - 0.530197403
972 BD*(1)C76-C87 0.022092184 - 0.585241364
973 BD*(2)C76-C87 0.405030012 - 0.042708068
974 BD*(1)C77-C78 0.025866158 - 0.550281332
975 BD*(1)C77-C82 0.022092184 - 0.585241364
976 BD*(2)C77-C82 0.405030012 - 0.042708068
977 BD*(1)C78-C79 0.021298414 - 0.576228527
978 BD*(2)C78-C79 0.415325926 - 0.029449997
979 BD*(1)C79-C80 0.013999148 - 0.582801918
980 BD*(1)C79-H86 0.014744495 - 0.467350854
981 BD*(1)C80-C81 0.015172651 - 0.572968786
982 BD*(2)C80-C81 0.374229994 - 0.035517918
983 BD*(1)C80-H85 0.011139209 - 0.477135634
984 BD*(1)C81-C82 0.013493540 - 0.589166949
985 BD*(1)C81-H84 0.011527438 - 0.478554535
986 BD*(1)C82-H83 0.012559132 - 0.469558590
987 BD*(1)C87-C88 0.013493540 - 0.589166949
988 BD*(1)C87-H94 0.012559132 - 0.469558590
989 BD*(1)C88-C89 0.015172651 - 0.572968786
990 BD*(2)C88-C89 0.374229994 - 0.035517918
991 BD*(1)C88-H93 0.011527438 - 0.478554535
992 BD*(1)C89-C90 0.013999148 - 0.582801918
993 BD*(1)C89-H92 0.011139209 - 0.477135634
994 BD*(1)C90-H91 0.014744495 - 0.467350854

Quote

There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain