845
847
20 -0.167227 1 Fe dzz 43 0.163304 3 C s
847
849
Vector 30 Occ=2.000000D+00 E=-4.713067D-01 Symmetry=a1'
848
MO Center= -2.3D-15, 9.9D-16, -3.5D-15, r^2= 8.0D+00
850
MO Center= -4.8D-15, 1.6D-15, -8.9D-15, r^2= 8.0D+00
849
851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
850
852
----- ------------ --------------- ----- ------------ ---------------
851
77 0.312038 5 O pz 62 -0.312038 4 O pz
852
32 0.253123 2 C pz 47 -0.253123 3 C pz
853
150 0.202263 10 O px 166 0.202263 11 O py
854
3 -0.186246 1 Fe s 20 0.153826 1 Fe dzz
855
74 -0.152520 5 O s 59 -0.152520 4 O s
853
77 -0.312038 5 O pz 62 0.312038 4 O pz
854
47 0.253123 3 C pz 32 -0.253123 2 C pz
855
150 -0.202263 10 O px 166 -0.202263 11 O py
856
3 0.186246 1 Fe s 20 -0.153826 1 Fe dzz
857
74 0.152520 5 O s 59 0.152520 4 O s
857
859
Vector 31 Occ=2.000000D+00 E=-4.580967D-01 Symmetry=e"
858
MO Center= 1.0D-01, -3.9D-01, 9.5D-14, r^2= 6.6D+00
860
MO Center= 1.3D-01, -3.9D-01, -4.5D-14, r^2= 6.6D+00
859
861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
860
862
----- ------------ --------------- ----- ------------ ---------------
861
61 -0.306941 4 O py 76 0.306941 5 O py
862
19 0.297632 1 Fe dyz 167 0.257698 11 O pz
863
31 -0.242899 2 C py 46 0.242899 3 C py
863
76 -0.309271 5 O py 61 0.309271 4 O py
864
19 -0.299892 1 Fe dyz 167 -0.257609 11 O pz
865
46 -0.244743 3 C py 31 0.244743 2 C py
866
868
Vector 32 Occ=2.000000D+00 E=-4.580967D-01 Symmetry=e"
867
MO Center= -1.0D-01, 3.9D-01, 1.9D-14, r^2= 6.6D+00
869
MO Center= -1.3D-01, 3.9D-01, 1.6D-13, r^2= 6.6D+00
868
870
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
869
871
----- ------------ --------------- ----- ------------ ---------------
870
60 -0.306941 4 O px 75 0.306941 5 O px
871
17 0.297632 1 Fe dxz 30 -0.242899 2 C px
872
45 0.242899 3 C px 137 -0.223572 9 O pz
873
152 0.222774 10 O pz 92 -0.186936 6 C pz
872
60 -0.309271 4 O px 75 0.309271 5 O px
873
17 0.299892 1 Fe dxz 30 -0.244743 2 C px
874
45 0.244743 3 C px 152 0.226511 10 O pz
875
137 -0.219680 9 O pz 107 0.189393 7 C pz
876
878
Vector 33 Occ=2.000000D+00 E=-4.495697D-01 Symmetry=e'
877
MO Center= 7.6D-02, 1.6D-01, -1.1D-13, r^2= 7.2D+00
879
MO Center= -3.4D-02, -1.7D-01, -8.6D-14, r^2= 7.2D+00
878
880
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
879
881
----- ------------ --------------- ----- ------------ ---------------
880
60 -0.299292 4 O px 75 -0.299292 5 O px
881
30 -0.215633 2 C px 45 -0.215633 3 C px
882
76 -0.213592 5 O py 61 -0.213592 4 O py
883
46 -0.153888 3 C py 31 -0.153888 2 C py
882
61 0.324230 4 O py 76 0.324230 5 O py
883
31 0.233600 2 C py 46 0.233600 3 C py
884
166 0.179342 11 O py 75 -0.173414 5 O px
885
60 -0.173414 4 O px 121 -0.163628 8 C py
885
887
Vector 34 Occ=2.000000D+00 E=-4.495697D-01 Symmetry=e'
886
MO Center= -7.6D-02, -1.6D-01, -7.9D-14, r^2= 7.2D+00
888
MO Center= 3.4D-02, 1.7D-01, -1.8D-14, r^2= 7.2D+00
887
889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
888
890
----- ------------ --------------- ----- ------------ ---------------
889
61 -0.299292 4 O py 76 -0.299292 5 O py
890
31 -0.215633 2 C py 46 -0.215633 3 C py
891
75 0.213592 5 O px 60 0.213592 4 O px
892
166 -0.169581 11 O py 121 0.159561 8 C py
893
45 0.153888 3 C px 30 0.153888 2 C px
891
60 0.324230 4 O px 75 0.324230 5 O px
892
30 0.233600 2 C px 45 0.233600 3 C px
893
76 0.173414 5 O py 61 0.173414 4 O py
894
150 0.153211 10 O px 135 0.150096 9 O px
895
896
Vector 35 Occ=2.000000D+00 E=-4.487310D-01 Symmetry=a2"
896
MO Center= 5.4D-15, -2.0D-14, -2.1D-15, r^2= 7.0D+00
897
MO Center= 7.0D-13, 2.6D-13, 1.7D-15, r^2= 7.0D+00
897
898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
898
899
----- ------------ --------------- ----- ------------ ---------------
899
167 0.269348 11 O pz 137 0.269348 9 O pz
900
152 0.269348 10 O pz 77 0.213967 5 O pz
901
62 0.213967 4 O pz 122 0.206214 8 C pz
902
107 0.206214 7 C pz 92 0.206214 6 C pz
903
47 -0.198066 3 C pz 32 -0.198066 2 C pz
900
137 -0.269348 9 O pz 167 -0.269348 11 O pz
901
152 -0.269348 10 O pz 62 -0.213967 4 O pz
902
77 -0.213967 5 O pz 92 -0.206214 6 C pz
903
122 -0.206214 8 C pz 107 -0.206214 7 C pz
904
32 0.198066 2 C pz 47 0.198066 3 C pz
905
906
Vector 36 Occ=2.000000D+00 E=-4.347054D-01 Symmetry=e'
906
MO Center= 1.8D-01, 1.1D+00, 1.9D-14, r^2= 6.0D+00
907
MO Center= -1.2D-01, 1.1D+00, 2.0D-14, r^2= 6.0D+00
907
908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
908
909
----- ------------ --------------- ----- ------------ ---------------
909
135 -0.335047 9 O px 151 0.325522 10 O py
910
136 0.301159 9 O py 106 0.251808 7 C py
911
91 0.241292 6 C py 90 -0.201504 6 C px
910
151 0.365104 10 O py 135 -0.325422 9 O px
911
136 0.277983 9 O py 106 0.275437 7 C py
912
91 0.237833 6 C py 90 -0.182134 6 C px
913
914
Vector 37 Occ=2.000000D+00 E=-4.347054D-01 Symmetry=e'
914
MO Center= -1.8D-01, -1.1D+00, -6.2D-15, r^2= 6.0D+00
915
MO Center= 1.2D-01, -1.1D+00, -7.0D-15, r^2= 6.0D+00
915
916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
916
917
----- ------------ --------------- ----- ------------ ---------------
917
165 0.450828 11 O px 151 0.320981 10 O py
918
120 0.305894 8 C px 16 0.268147 1 Fe dxy
919
106 0.195432 7 C py 168 0.167514 11 O px
918
165 0.456894 11 O px 120 0.315057 8 C px
919
151 0.275123 10 O py 16 0.254322 1 Fe dxy
920
136 -0.193745 9 O py 168 0.170019 11 O px
921
106 0.160423 7 C py 90 0.158594 6 C px
922
923
Vector 38 Occ=2.000000D+00 E=-4.278375D-01 Symmetry=a2'
923
MO Center= 7.3D-15, -1.9D-14, -2.1D-29, r^2= 7.8D+00
924
MO Center= -3.6D-14, 1.6D-14, 1.3D-29, r^2= 7.8D+00
924
925
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
925
926
----- ------------ --------------- ----- ------------ ---------------
926
165 -0.350952 11 O px 151 0.350952 10 O py
927
135 0.256915 9 O px 136 -0.256915 9 O py
928
120 -0.224983 8 C px 106 0.224983 7 C py
929
91 -0.164699 6 C py 90 0.164699 6 C px
927
151 0.350952 10 O py 165 -0.350952 11 O px
928
136 -0.256915 9 O py 135 0.256915 9 O px
929
106 0.224983 7 C py 120 -0.224983 8 C px
930
90 0.164699 6 C px 91 -0.164699 6 C py
931
932
Vector 39 Occ=2.000000D+00 E=-4.271418D-01 Symmetry=a1'
932
MO Center= -1.3D-15, 9.3D-16, -1.3D-15, r^2= 3.6D+00
933
MO Center= -7.3D-15, 8.5D-15, -2.6D-16, r^2= 3.6D+00
933
934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
934
935
----- ------------ --------------- ----- ------------ ---------------
935
20 0.492467 1 Fe dzz 15 -0.249635 1 Fe dxx
936
18 -0.249635 1 Fe dyy 105 0.215750 7 C px
937
121 0.215750 8 C py 47 -0.188827 3 C pz
938
32 0.188827 2 C pz 150 -0.178558 10 O px
939
166 -0.178558 11 O py 91 -0.157940 6 C py
936
20 -0.492467 1 Fe dzz 15 0.249635 1 Fe dxx
937
18 0.249635 1 Fe dyy 105 -0.215750 7 C px
938
121 -0.215750 8 C py 47 0.188827 3 C pz
939
32 -0.188827 2 C pz 150 0.178558 10 O px
940
166 0.178558 11 O py 90 0.157940 6 C px
941
942
Vector 40 Occ=2.000000D+00 E=-4.270966D-01 Symmetry=e"
942
MO Center= 6.6D-01, 5.5D-01, 8.0D-15, r^2= 7.2D+00
943
MO Center= -3.0D-01, -8.1D-01, -1.0D-16, r^2= 7.2D+00
943
944
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
944
945
----- ------------ --------------- ----- ------------ ---------------
945
137 -0.420087 9 O pz 92 -0.260643 6 C pz
946
167 0.226527 11 O pz 61 0.205010 4 O py
947
76 -0.205010 5 O py 152 0.193560 10 O pz
948
60 0.187238 4 O px 75 -0.187238 5 O px
946
167 -0.400990 11 O pz 152 0.310184 10 O pz
947
122 -0.248794 8 C pz 76 0.234088 5 O py
948
61 -0.234088 4 O py 107 0.192454 7 C pz
951
950
Vector 41 Occ=2.000000D+00 E=-4.270966D-01 Symmetry=e"
952
MO Center= -6.6D-01, -5.5D-01, 4.9D-16, r^2= 7.2D+00
951
MO Center= 3.0D-01, 8.1D-01, 4.7D-16, r^2= 7.2D+00
953
952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
954
953
----- ------------ --------------- ----- ------------ ---------------
955
152 0.373323 10 O pz 167 -0.354289 11 O pz
956
107 0.231628 7 C pz 122 -0.219819 8 C pz
957
60 0.205010 4 O px 75 -0.205010 5 O px
958
76 0.187238 5 O py 61 -0.187238 4 O py
954
137 0.410597 9 O pz 152 -0.283938 10 O pz
955
92 0.254755 6 C pz 75 0.234088 5 O px
956
60 -0.234088 4 O px 107 -0.176170 7 C pz
960
959
Vector 42 Occ=2.000000D+00 E=-4.086710D-01 Symmetry=e'
961
MO Center= -4.3D-01, -3.1D-01, 1.7D-14, r^2= 4.9D+00
960
MO Center= -5.2D-01, -5.3D-02, 3.2D-14, r^2= 4.9D+00
962
961
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
963
962
----- ------------ --------------- ----- ------------ ---------------
964
105 -0.313223 7 C px 121 0.288057 8 C py
965
15 0.261222 1 Fe dxx 18 -0.261222 1 Fe dyy
966
150 0.225489 10 O px 166 -0.201378 11 O py
967
60 -0.179328 4 O px 75 -0.179328 5 O px
968
103 -0.161259 7 C s 61 0.153264 4 O py
963
105 0.338144 7 C px 150 -0.253488 10 O px
964
18 0.246789 1 Fe dyy 15 -0.246789 1 Fe dxx
965
121 -0.229914 8 C py 60 0.213155 4 O px
966
75 0.213155 5 O px 16 0.176081 1 Fe dxy
970
969
Vector 43 Occ=2.000000D+00 E=-4.086710D-01 Symmetry=e'
971
MO Center= 4.3D-01, 3.1D-01, 4.7D-14, r^2= 4.9D+00
970
MO Center= 5.2D-01, 5.3D-02, -5.1D-14, r^2= 4.9D+00
972
971
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
973
972
----- ------------ --------------- ----- ------------ ---------------
974
16 -0.522443 1 Fe dxy 90 -0.251781 6 C px
975
91 -0.246956 6 C py 136 0.197294 9 O py
976
135 0.185943 9 O px 121 -0.184123 8 C py
977
61 -0.179328 4 O py 76 -0.179328 5 O py
978
88 0.178145 6 C s 166 0.170561 11 O py
973
16 -0.493578 1 Fe dxy 121 -0.253017 8 C py
974
90 -0.245966 6 C px 91 -0.225214 6 C py
975
166 0.217270 11 O py 76 -0.213155 5 O py
976
61 -0.213155 4 O py 136 0.205440 9 O py
977
88 0.168303 6 C s 135 0.156623 9 O px
980
979
Vector 44 Occ=2.000000D+00 E=-3.936892D-01 Symmetry=a2"
981
MO Center= -6.4D-15, 1.5D-14, 3.2D-15, r^2= 5.8D+00
980
MO Center= 2.0D-15, 3.4D-16, 2.1D-15, r^2= 5.8D+00
982
981
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
983
982
----- ------------ --------------- ----- ------------ ---------------
984
32 -0.304574 2 C pz 47 -0.304574 3 C pz
985
14 0.257700 1 Fe pz 152 -0.248765 10 O pz
986
137 -0.248765 9 O pz 167 -0.248765 11 O pz
987
62 0.220912 4 O pz 77 0.220912 5 O pz
988
11 0.181643 1 Fe pz 28 0.173917 2 C s
983
32 0.304574 2 C pz 47 0.304574 3 C pz
984
14 -0.257700 1 Fe pz 137 0.248765 9 O pz
985
167 0.248765 11 O pz 152 0.248765 10 O pz
986
62 -0.220912 4 O pz 77 -0.220912 5 O pz
987
11 -0.181643 1 Fe pz 28 -0.173917 2 C s
990
989
Vector 45 Occ=2.000000D+00 E=-2.903236D-01 Symmetry=e"
991
MO Center= 1.3D-01, 7.1D-02, -4.6D-15, r^2= 2.6D+00
990
MO Center= -1.4D-01, -1.8D-02, 8.6D-16, r^2= 2.6D+00
992
991
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
993
992
----- ------------ --------------- ----- ------------ ---------------
994
19 1.094655 1 Fe dyz 17 0.831926 1 Fe dxz
995
25 -0.320698 1 Fe dyz 23 -0.243727 1 Fe dxz
996
137 0.194633 9 O pz 76 -0.159418 5 O py
993
17 1.235113 1 Fe dxz 19 -0.604041 1 Fe dyz
994
23 -0.361847 1 Fe dxz 152 -0.192785 10 O pz
995
60 0.179873 4 O px 75 -0.179873 5 O px
999
998
Vector 46 Occ=2.000000D+00 E=-2.903236D-01 Symmetry=e"
1000
MO Center= -1.3D-01, -7.1D-02, -4.5D-15, r^2= 2.6D+00
999
MO Center= 1.4D-01, 1.8D-02, -5.9D-16, r^2= 2.6D+00
1001
1000
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1002
1001
----- ------------ --------------- ----- ------------ ---------------
1003
17 -1.094655 1 Fe dxz 19 0.831926 1 Fe dyz
1004
23 0.320698 1 Fe dxz 25 -0.243727 1 Fe dyz
1005
152 0.181828 10 O pz 75 0.159418 5 O px
1006
60 -0.159418 4 O px 167 -0.155286 11 O pz
1002
19 1.235113 1 Fe dyz 17 0.604041 1 Fe dxz
1003
25 -0.361847 1 Fe dyz 137 0.185800 9 O pz
1004
76 -0.179873 5 O py 61 0.179873 4 O py
1005
23 -0.176964 1 Fe dxz
1008
1007
Vector 47 Occ=2.000000D+00 E=-2.366896D-01 Symmetry=e'
1009
MO Center= 1.5D-01, 3.6D-01, 2.8D-16, r^2= 2.9D+00
1008
MO Center= -3.1D-01, -2.4D-01, -2.5D-15, r^2= 2.9D+00
1010
1009
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1011
1010
----- ------------ --------------- ----- ------------ ---------------
1012
15 -0.579620 1 Fe dxx 18 0.579620 1 Fe dyy
1013
13 -0.315243 1 Fe py 16 -0.229734 1 Fe dxy
1014
12 0.210962 1 Fe px 135 -0.186721 9 O px
1011
16 1.179648 1 Fe dxy 13 0.283857 1 Fe py
1012
12 0.251611 1 Fe px 151 -0.228199 10 O py
1013
165 -0.215614 11 O px 22 -0.160626 1 Fe dxy
1017
1016
Vector 48 Occ=2.000000D+00 E=-2.366896D-01 Symmetry=e'
1018
MO Center= -1.5D-01, -3.6D-01, 1.8D-15, r^2= 2.9D+00
1017
MO Center= 3.1D-01, 2.4D-01, 8.4D-16, r^2= 2.9D+00
1019
1018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1020
1019
----- ------------ --------------- ----- ------------ ---------------
1021
16 1.159240 1 Fe dxy 12 0.315243 1 Fe px
1022
165 -0.238416 11 O px 13 0.210962 1 Fe py
1023
151 -0.197719 10 O py 120 0.164261 8 C px
1024
22 -0.157847 1 Fe dxy
1020
18 0.589824 1 Fe dyy 15 -0.589824 1 Fe dxx
1021
12 0.283857 1 Fe px 13 -0.251611 1 Fe py
1022
136 0.182295 9 O py 135 -0.175561 9 O px
1026
1024
Vector 49 Occ=0.000000D+00 E=-9.791569D-02 Symmetry=e"
1027
MO Center= 3.8D-01, -1.5D-01, -1.3D-14, r^2= 4.4D+00
1025
MO Center= 3.8D-02, -4.1D-01, 1.6D-13, r^2= 4.4D+00
1028
1026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1029
1027
----- ------------ --------------- ----- ------------ ---------------
1030
19 -0.969593 1 Fe dyz 122 0.290789 8 C pz
1031
46 0.276194 3 C py 31 -0.276194 2 C py
1032
92 -0.271223 6 C pz 167 -0.237306 11 O pz
1033
76 -0.222543 5 O py 61 0.222543 4 O py
1034
137 0.221339 9 O pz 125 0.203939 8 C pz
1028
19 -0.930900 1 Fe dyz 17 0.335846 1 Fe dxz
1029
122 0.323909 8 C pz 31 -0.265173 2 C py
1030
46 0.265173 3 C py 167 -0.264334 11 O pz
1031
125 0.227167 8 C pz 61 0.213663 4 O py
1032
76 -0.213663 5 O py 170 -0.189399 11 O pz
1036
1034
Vector 50 Occ=0.000000D+00 E=-9.791569D-02 Symmetry=e"
1037
MO Center= -3.8D-01, 1.5D-01, 6.9D-15, r^2= 4.4D+00
1035
MO Center= -3.8D-02, 4.1D-01, 2.9D-17, r^2= 4.4D+00
1038
1036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1039
1037
----- ------------ --------------- ----- ------------ ---------------
1040
17 0.969593 1 Fe dxz 107 -0.324478 7 C pz
1041
30 0.276194 2 C px 45 -0.276194 3 C px
1042
152 0.264799 10 O pz 110 -0.227566 7 C pz
1043
60 -0.222543 4 O px 75 0.222543 5 O px
1044
19 -0.198133 1 Fe dyz 155 0.189732 10 O pz
1038
17 0.930900 1 Fe dxz 19 0.335846 1 Fe dyz
1039
92 0.294222 6 C pz 107 -0.266805 7 C pz
1040
30 0.265173 2 C px 45 -0.265173 3 C px
1041
137 -0.240107 9 O pz 152 0.217733 10 O pz
1042
60 -0.213663 4 O px 75 0.213663 5 O px
1046
1044
Vector 51 Occ=0.000000D+00 E=-8.799026D-02 Symmetry=e'
1047
MO Center= 2.8D-03, -4.2D-02, 8.0D-14, r^2= 5.3D+00
1045
MO Center= 3.0D-02, 3.0D-02, 1.7D-14, r^2= 5.3D+00
1048
1046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1049
1047
----- ------------ --------------- ----- ------------ ---------------
1050
31 -0.470499 2 C py 46 -0.470499 3 C py
1051
119 -0.439429 8 C s 61 0.313658 4 O py
1052
76 0.313658 5 O py 34 -0.303232 2 C py
1053
49 -0.303232 3 C py 104 0.257005 7 C s
1054
64 0.242457 4 O py 79 0.242457 5 O py
1048
89 -0.441531 6 C s 16 -0.430308 1 Fe dxy
1049
31 0.356571 2 C py 46 0.356571 3 C py
1050
45 0.354246 3 C px 30 0.354246 2 C px
1051
22 0.295943 1 Fe dxy 61 -0.237708 4 O py
1052
76 -0.237708 5 O py 75 -0.236158 5 O px
1056
1054
Vector 52 Occ=0.000000D+00 E=-8.799026D-02 Symmetry=e'
1057
MO Center= -2.8D-03, 4.2D-02, -5.8D-14, r^2= 5.3D+00
1055
MO Center= -3.0D-02, -3.0D-02, -1.7D-13, r^2= 5.3D+00
1058
1056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1059
1057
----- ------------ --------------- ----- ------------ ---------------
1060
45 0.470499 3 C px 30 0.470499 2 C px
1061
89 -0.402086 6 C s 16 -0.391865 1 Fe dxy
1062
104 0.359027 7 C s 75 -0.313658 5 O px
1063
60 -0.313658 4 O px 48 0.303232 3 C px
1064
33 0.303232 2 C px 22 0.269505 1 Fe dxy
1058
104 -0.383099 7 C s 119 0.381655 8 C s
1059
45 -0.356571 3 C px 30 -0.356571 2 C px
1060
46 0.354246 3 C py 31 0.354246 2 C py
1061
75 0.237708 5 O px 60 0.237708 4 O px
1062
76 -0.236158 5 O py 61 -0.236158 4 O py
1066
1064
Vector 53 Occ=0.000000D+00 E=-8.642527D-02 Symmetry=a1'
1067
MO Center= -3.0D-14, -8.0D-15, 3.7D-15, r^2= 2.2D+00
1065
MO Center= -2.3D-15, -2.2D-15, 2.3D-16, r^2= 2.2D+00
1068
1066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1069
1067
----- ------------ --------------- ----- ------------ ---------------
1070
1068
20 -0.852229 1 Fe dzz 15 0.415808 1 Fe dxx
1071
18 0.415808 1 Fe dyy 44 -0.268503 3 C s
1072
29 -0.268503 2 C s 89 0.229220 6 C s
1073
104 0.229220 7 C s 119 0.229220 8 C s
1069
18 0.415808 1 Fe dyy 29 -0.268503 2 C s
1070
44 -0.268503 3 C s 119 0.229220 8 C s
1071
104 0.229220 7 C s 89 0.229220 6 C s
1074
1072
28 -0.168626 2 C s 43 -0.168626 3 C s
1076
1074
Vector 54 Occ=0.000000D+00 E=-8.349863D-02 Symmetry=a2"
1077
MO Center= 3.6D-15, -3.2D-15, -5.2D-15, r^2= 5.6D+00
1075
MO Center= 1.9D-14, -7.5D-14, 1.5D-15, r^2= 5.6D+00
1078
1076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1079
1077
----- ------------ --------------- ----- ------------ ---------------
1080
122 0.407041 8 C pz 92 0.407041 6 C pz
1081
107 0.407041 7 C pz 44 0.369746 3 C s
1082
29 -0.369746 2 C s 167 -0.281413 11 O pz
1083
137 -0.281413 9 O pz 152 -0.281413 10 O pz
1084
125 0.270349 8 C pz 95 0.270349 6 C pz
1078
122 -0.407041 8 C pz 107 -0.407041 7 C pz
1079
92 -0.407041 6 C pz 29 0.369746 2 C s
1080
44 -0.369746 3 C s 167 0.281413 11 O pz
1081
152 0.281413 10 O pz 137 0.281413 9 O pz
1082
125 -0.270349 8 C pz 110 -0.270349 7 C pz
1086
1084
Vector 55 Occ=0.000000D+00 E=-7.792918D-02 Symmetry=a2'
1087
MO Center= -8.9D-16, -2.1D-15, -1.2D-28, r^2= 5.8D+00
1085
MO Center= 2.8D-16, -2.2D-15, -2.9D-28, r^2= 5.8D+00
1088
1086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1089
1087
----- ------------ --------------- ----- ------------ ---------------
1090
120 0.427530 8 C px 106 -0.427530 7 C py
1091
91 0.312974 6 C py 90 -0.312974 6 C px
1092
165 -0.282858 11 O px 151 0.282858 10 O py
1093
109 -0.281592 7 C py 123 0.281592 8 C px
1094
168 -0.221476 11 O px 154 0.221476 10 O py
1088
120 -0.427530 8 C px 106 0.427530 7 C py
1089
90 0.312974 6 C px 91 -0.312974 6 C py
1090
165 0.282858 11 O px 151 -0.282858 10 O py
1091
109 0.281592 7 C py 123 -0.281592 8 C px
1092
168 0.221476 11 O px 154 -0.221476 10 O py
1096
1094
Vector 56 Occ=0.000000D+00 E=-6.749642D-02 Symmetry=e'
1097
MO Center= 1.1D-01, 6.1D-01, -3.6D-15, r^2= 4.1D+00
1095
MO Center= -4.2D-01, -4.5D-01, 4.1D-17, r^2= 4.1D+00
1098
1096
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1099
1097
----- ------------ --------------- ----- ------------ ---------------
1100
18 -0.464731 1 Fe dyy 15 0.464731 1 Fe dxx
1101
106 -0.357420 7 C py 91 -0.341074 6 C py
1102
90 0.312815 6 C px 16 0.294533 1 Fe dxy
1103
151 0.255133 10 O py 136 0.244632 9 O py
1104
135 -0.214196 9 O px 119 -0.210015 8 C s
1098
16 -0.974905 1 Fe dxy 120 0.400844 8 C px
1099
106 0.393416 7 C py 165 -0.278139 11 O px
1100
151 -0.272761 10 O py 123 0.250240 8 C px
1101
109 0.246038 7 C py 89 -0.215021 6 C s
1102
168 -0.201552 11 O px 154 -0.197689 10 O py
1106
1104
Vector 57 Occ=0.000000D+00 E=-6.749642D-02 Symmetry=e'
1107
MO Center= -1.1D-01, -6.1D-01, -8.4D-16, r^2= 4.1D+00
1105
MO Center= 4.2D-01, 4.5D-01, 3.2D-15, r^2= 4.1D+00
1108
1106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1109
1107
----- ------------ --------------- ----- ------------ ---------------
1110
16 -0.929463 1 Fe dxy 120 0.453861 8 C px
1111
165 -0.317088 11 O px 106 0.303377 7 C py
1112
123 0.279142 8 C px 168 -0.229436 11 O px
1113
151 -0.208133 10 O py 89 -0.204999 6 C s
1114
109 0.194004 7 C py 104 0.158757 7 C s
1108
15 -0.487452 1 Fe dxx 18 0.487452 1 Fe dyy
1109
91 0.343626 6 C py 90 -0.342231 6 C px
1110
106 0.254973 7 C py 120 -0.243127 8 C px
1111
136 -0.241382 9 O py 135 0.239879 9 O px
1112
93 -0.208972 6 C px 94 0.208805 6 C py
1116
1114
Vector 58 Occ=0.000000D+00 E=-4.407852D-02 Symmetry=e"
1117
MO Center= 5.2D-01, -8.7D-02, 3.8D-15, r^2= 5.3D+00
1115
MO Center= -4.6D-01, 2.6D-01, -4.0D-17, r^2= 5.3D+00
1118
1116
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1119
1117
----- ------------ --------------- ----- ------------ ---------------
1120
92 -0.446594 6 C pz 122 0.422304 8 C pz
1121
46 -0.398963 3 C py 31 0.398963 2 C py
1122
95 -0.382846 6 C pz 125 0.362023 8 C pz
1123
137 0.254200 9 O pz 49 -0.244839 3 C py
1124
34 0.244839 2 C py 167 -0.240374 11 O pz
1118
107 -0.498189 7 C pz 110 -0.427076 7 C pz
1119
45 0.415166 3 C px 30 -0.415166 2 C px
1120
92 0.304264 6 C pz 152 0.283568 10 O pz
1121
155 0.263151 10 O pz 95 0.260833 6 C pz
1122
48 0.254782 3 C px 33 -0.254782 2 C px
1126
1124
Vector 59 Occ=0.000000D+00 E=-4.407852D-02 Symmetry=e"
1127
MO Center= -5.2D-01, 8.7D-02, -1.4D-14, r^2= 5.3D+00
1125
MO Center= 4.6D-01, -2.6D-01, -9.9D-15, r^2= 5.3D+00
1128
1126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1129
1127
----- ------------ --------------- ----- ------------ ---------------
1130
107 -0.501658 7 C pz 110 -0.430050 7 C pz
1131
45 0.398963 3 C px 30 -0.398963 2 C px
1132
152 0.285542 10 O pz 122 0.271865 8 C pz
1133
155 0.264984 10 O pz 48 0.244839 3 C px
1134
33 -0.244839 2 C px 125 0.233058 8 C pz
1128
122 -0.463297 8 C pz 46 0.415166 3 C py
1129
31 -0.415166 2 C py 92 0.399593 6 C pz
1130
125 -0.397164 8 C pz 95 0.342554 6 C pz
1131
167 0.263707 11 O pz 49 0.254782 3 C py
1132
34 -0.254782 2 C py 170 0.244721 11 O pz
1136
1134
Vector 60 Occ=0.000000D+00 E= 1.653518D-03 Symmetry=a1'
1137
MO Center= -1.1D-15, -3.7D-16, 2.2D-15, r^2= 1.0D+01
1135
MO Center= 3.2D-15, -3.3D-15, -1.7D-14, r^2= 1.0D+01
1138
1136
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1139
1137
----- ------------ --------------- ----- ------------ ---------------
1140
5 -3.069280 1 Fe s 4 0.650732 1 Fe s
1141
44 0.403405 3 C s 29 0.403405 2 C s
1142
24 0.358632 1 Fe dyy 21 0.358632 1 Fe dxx
1143
104 0.236777 7 C s 89 0.236777 6 C s
1144
119 0.236777 8 C s 35 -0.202046 2 C pz
1138
5 3.069280 1 Fe s 4 -0.650732 1 Fe s
1139
44 -0.403405 3 C s 29 -0.403405 2 C s
1140
21 -0.358632 1 Fe dxx 24 -0.358632 1 Fe dyy
1141
119 -0.236777 8 C s 89 -0.236777 6 C s
1142
104 -0.236777 7 C s 50 -0.202046 3 C pz
1146
1144
Vector 61 Occ=0.000000D+00 E= 9.449402D-02 Symmetry=a2"
1147
MO Center= -1.3D-15, 3.9D-16, 3.9D-14, r^2= 1.0D+01
1145
MO Center= -9.7D-16, 3.9D-16, 1.9D-14, r^2= 1.0D+01
1148
1146
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1149
1147
----- ------------ --------------- ----- ------------ ---------------
1150
1148
35 1.483871 2 C pz 50 1.483871 3 C pz
1151
74 0.986213 5 O s 59 -0.986213 4 O s
1152
14 0.668144 1 Fe pz 110 0.451974 7 C pz
1153
125 0.451974 8 C pz 95 0.451974 6 C pz
1149
59 -0.986213 4 O s 74 0.986213 5 O s
1150
14 0.668144 1 Fe pz 95 0.451974 6 C pz
1151
125 0.451974 8 C pz 110 0.451974 7 C pz
1154
1152
29 -0.218366 2 C s 44 0.218366 3 C s
1156
1154
Vector 62 Occ=0.000000D+00 E= 1.179558D-01 Symmetry=e'
1157
MO Center= -4.2D-01, -8.4D-01, 3.2D-15, r^2= 9.3D+00
1155
MO Center= -5.9D-01, -7.2D-01, -3.1D-16, r^2= 9.3D+00
1158
1156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1159
1157
----- ------------ --------------- ----- ------------ ---------------
1160
124 1.366110 8 C py 164 1.227794 11 O s
1161
108 -1.105692 7 C px 149 -1.016121 10 O s
1162
109 0.481567 7 C py 123 -0.469602 8 C px
1163
94 0.372969 6 C py 34 0.372881 2 C py
1164
49 0.372881 3 C py 119 -0.371059 8 C s
1158
124 -1.290798 8 C py 108 1.210697 7 C px
1159
164 -1.167990 11 O s 149 1.102882 10 O s
1160
109 -0.483138 7 C py 123 0.479458 8 C px
1161
119 0.352985 8 C s 34 -0.340471 2 C py
1162
49 -0.340471 3 C py 104 -0.333308 7 C s
1166
1164
Vector 63 Occ=0.000000D+00 E= 1.179558D-01 Symmetry=e'
1167
MO Center= 4.2D-01, 8.4D-01, 4.5D-15, r^2= 9.3D+00
1165
MO Center= 5.9D-01, 7.2D-01, 2.5D-16, r^2= 9.3D+00
1168
1166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1169
1167
----- ------------ --------------- ----- ------------ ---------------
1170
134 1.295525 9 O s 93 -1.107462 6 C px
1171
94 -1.042993 6 C py 108 -0.998863 7 C px
1172
149 -0.831077 10 O s 124 -0.595001 8 C py
1173
164 -0.464448 11 O s 89 -0.391528 6 C s
1174
33 -0.372881 2 C px 48 -0.372881 3 C px
1168
134 -1.311088 9 O s 93 1.098059 6 C px
1169
94 1.078229 6 C py 108 0.868617 7 C px
1170
124 0.744395 8 C py 149 0.711929 10 O s
1171
164 0.599159 11 O s 89 0.396232 6 C s
1172
48 0.340471 3 C px 33 0.340471 2 C px
1176
1174
Vector 64 Occ=0.000000D+00 E= 1.487231D-01 Symmetry=a1'
1177
MO Center= -4.0D-14, -3.5D-14, -4.9D-14, r^2= 8.9D+00
1175
MO Center= 7.7D-16, 3.6D-15, -2.7D-15, r^2= 8.9D+00
1178
1176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1179
1177
----- ------------ --------------- ----- ------------ ---------------
1180
1178
26 2.485501 1 Fe dzz 44 -1.794702 3 C s
1181
29 -1.794702 2 C s 89 1.322724 6 C s
1182
119 1.322724 8 C s 104 1.322724 7 C s
1183
21 -1.131388 1 Fe dxx 24 -1.131388 1 Fe dyy
1179
29 -1.794702 2 C s 104 1.322724 7 C s
1180
119 1.322724 8 C s 89 1.322724 6 C s
1181
24 -1.131388 1 Fe dyy 21 -1.131388 1 Fe dxx
1184
1182
50 -1.037382 3 C pz 35 1.037382 2 C pz
1186
1184
Vector 65 Occ=0.000000D+00 E= 1.896895D-01 Symmetry=e'
1187
MO Center= -5.5D-02, -6.7D-01, 5.6D-15, r^2= 6.6D+00
1185
MO Center= -4.8D-01, -4.7D-01, 6.2D-17, r^2= 6.6D+00
1188
1186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1189
1187
----- ------------ --------------- ----- ------------ ---------------
1190
22 2.792719 1 Fe dxy 89 -1.970017 6 C s
1191
104 1.611797 7 C s 12 1.551160 1 Fe px
1192
108 0.762355 7 C px 13 0.717639 1 Fe py
1193
93 0.698376 6 C px 94 0.615363 6 C py
1194
120 0.545265 8 C px 21 -0.513000 1 Fe dxx
1188
22 -2.975223 1 Fe dxy 89 2.098758 6 C s
1189
13 -1.209312 1 Fe py 12 -1.207753 1 Fe px
1190
119 -1.050552 8 C s 104 -1.048206 7 C s
1191
94 -0.699873 6 C py 93 -0.699718 6 C px
1192
124 -0.516643 8 C py 108 -0.515603 7 C px
1196
1194
Vector 66 Occ=0.000000D+00 E= 1.896895D-01 Symmetry=e'
1197
MO Center= 5.5D-02, 6.7D-01, 2.3D-16, r^2= 6.6D+00
1195
MO Center= 4.8D-01, 4.7D-01, -4.2D-15, r^2= 6.6D+00
1198
1196
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1199
1197
----- ------------ --------------- ----- ------------ ---------------
1200
119 2.067961 8 C s 13 1.551160 1 Fe py
1201
24 -1.396359 1 Fe dyy 21 1.396359 1 Fe dxx
1202
104 -1.344209 7 C s 22 1.026000 1 Fe dxy
1203
124 0.934392 8 C py 89 -0.723753 6 C s
1204
12 -0.717639 1 Fe px 108 -0.578424 7 C px
1198
104 -1.818255 7 C s 119 1.816901 8 C s
1199
24 -1.487611 1 Fe dyy 21 1.487611 1 Fe dxx
1200
12 -1.209312 1 Fe px 13 1.207753 1 Fe py
1201
108 -0.806173 7 C px 124 0.805507 8 C py
1202
90 -0.405272 6 C px 91 0.405268 6 C py
1206
1204
Vector 67 Occ=0.000000D+00 E= 2.219878D-01 Symmetry=a1'
1207
MO Center= -6.9D-15, -1.7D-15, -8.2D-15, r^2= 9.7D+00
1205
MO Center= 2.3D-14, -7.9D-15, 8.5D-16, r^2= 9.7D+00
1208
1206
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1209
1207
----- ------------ --------------- ----- ------------ ---------------
1210
89 -0.999292 6 C s 119 -0.999292 8 C s
1211
104 -0.999292 7 C s 124 0.920985 8 C py
1212
108 0.920985 7 C px 134 0.911819 9 O s
1213
164 0.911819 11 O s 149 0.911819 10 O s
1214
50 -0.759028 3 C pz 35 0.759028 2 C pz
1208
104 0.999292 7 C s 89 0.999292 6 C s
1209
119 0.999292 8 C s 124 -0.920985 8 C py
1210
108 -0.920985 7 C px 134 -0.911819 9 O s
1211
164 -0.911819 11 O s 149 -0.911819 10 O s
1212
35 -0.759028 2 C pz 50 0.759028 3 C pz
1216
1214
Vector 68 Occ=0.000000D+00 E= 2.287514D-01 Symmetry=e"
1217
MO Center= -2.9D-01, -2.3D-01, -3.1D-15, r^2= 7.5D+00
1215
MO Center= -3.2D-01, 1.9D-01, -2.7D-15, r^2= 7.5D+00
1218
1216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1219
1217
----- ------------ --------------- ----- ------------ ---------------
1220
23 -4.100710 1 Fe dxz 25 3.699548 1 Fe dyz
1221
110 -1.661134 7 C pz 125 1.565332 8 C pz
1222
48 -1.070692 3 C px 33 1.070692 2 C px
1223
49 0.965949 3 C py 34 -0.965949 2 C py
1224
107 0.277962 7 C pz 122 -0.261931 8 C pz
1218
23 -5.477109 1 Fe dxz 110 -1.848807 7 C pz
1219
33 1.430069 2 C px 48 -1.430069 3 C px
1220
95 1.138504 6 C pz 125 0.710303 8 C pz
1221
25 0.709758 1 Fe dyz 107 0.309365 7 C pz
1222
17 -0.269540 1 Fe dxz 155 0.232866 10 O pz
1226
1224
Vector 69 Occ=0.000000D+00 E= 2.287514D-01 Symmetry=e"
1227
MO Center= 2.9D-01, 2.3D-01, -8.8D-15, r^2= 7.5D+00
1225
MO Center= 3.2D-01, -1.9D-01, 8.6D-15, r^2= 7.5D+00
1228
1226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1229
1227
----- ------------ --------------- ----- ------------ ---------------
1230
25 4.100710 1 Fe dyz 23 3.699548 1 Fe dxz
1231
95 -1.862801 6 C pz 49 1.070692 3 C py
1232
34 -1.070692 2 C py 125 1.014368 8 C pz
1233
48 0.965949 3 C px 33 -0.965949 2 C px
1234
110 0.848433 7 C pz 92 0.311707 6 C pz
1228
25 5.477109 1 Fe dyz 125 1.724725 8 C pz
1229
95 -1.477503 6 C pz 34 -1.430069 2 C py
1230
49 1.430069 3 C py 23 0.709758 1 Fe dxz
1231
122 -0.288602 8 C pz 19 0.269540 1 Fe dyz
1232
92 0.247234 6 C pz 110 -0.247222 7 C pz
1236
1234
Vector 70 Occ=0.000000D+00 E= 2.555464D-01 Symmetry=a1'
1237
MO Center= 2.3D-14, -1.6D-14, -1.0D-13, r^2= 9.3D+00
1235
MO Center= 1.9D-14, -1.9D-15, -8.0D-14, r^2= 9.3D+00
1238
1236
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1239
1237
----- ------------ --------------- ----- ------------ ---------------
1240
5 5.374396 1 Fe s 26 -2.507297 1 Fe dzz
1241
24 -1.892008 1 Fe dyy 21 -1.892008 1 Fe dxx
1242
4 -0.429773 1 Fe s 29 0.370895 2 C s
1243
44 0.370895 3 C s 3 0.344775 1 Fe s
1244
50 -0.331627 3 C pz 35 0.331627 2 C pz
1238
5 -5.374396 1 Fe s 26 2.507297 1 Fe dzz
1239
24 1.892008 1 Fe dyy 21 1.892008 1 Fe dxx
1240
4 0.429773 1 Fe s 29 -0.370895 2 C s
1241
44 -0.370895 3 C s 3 -0.344775 1 Fe s
1242
50 0.331627 3 C pz 35 -0.331627 2 C pz
1246
1244
Vector 71 Occ=0.000000D+00 E= 2.587504D-01 Symmetry=e"
1247
MO Center= -1.5D-01, 1.8D-01, -1.6D-16, r^2= 6.2D+00
1245
MO Center= -2.1D-01, -1.0D-01, 3.1D-16, r^2= 6.2D+00
1248
1246
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1249
1247
----- ------------ --------------- ----- ------------ ---------------
1250
25 -1.765250 1 Fe dyz 31 0.538597 2 C py
1251
46 -0.538597 3 C py 125 -0.443189 8 C pz
1252
122 -0.323951 8 C pz 49 0.310158 3 C py
1253
34 -0.310158 2 C py 95 0.304753 6 C pz
1254
170 0.223718 11 O pz 92 0.222761 6 C pz
1248
25 1.441307 1 Fe dyz 23 1.022772 1 Fe dxz
1249
95 -0.447068 6 C pz 31 -0.439758 2 C py
1250
46 0.439758 3 C py 92 -0.326787 6 C pz
1251
45 0.312059 3 C px 30 -0.312059 2 C px
1252
125 0.289297 8 C pz 34 0.253241 2 C py
1256
1254
Vector 72 Occ=0.000000D+00 E= 2.587504D-01 Symmetry=e"
1257
MO Center= 1.5D-01, -1.8D-01, -2.7D-15, r^2= 6.2D+00
1255
MO Center= 2.1D-01, 1.0D-01, 1.6D-15, r^2= 6.2D+00
1258
1256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1259
1257
----- ------------ --------------- ----- ------------ ---------------
1260
23 1.765250 1 Fe dxz 45 0.538597 3 C px
1261
30 -0.538597 2 C px 110 0.431824 7 C pz
1262
95 -0.335801 6 C pz 107 0.315645 7 C pz
1263
33 0.310158 2 C px 48 -0.310158 3 C px
1264
92 -0.245456 6 C pz 155 -0.217981 10 O pz
1258
23 -1.441307 1 Fe dxz 25 1.022772 1 Fe dyz
1259
45 -0.439758 3 C px 30 0.439758 2 C px
1260
110 -0.425141 7 C pz 125 0.349204 8 C pz
1261
31 -0.312059 2 C py 46 0.312059 3 C py
1262
107 -0.310759 7 C pz 122 0.255253 8 C pz
1266
1264
Vector 73 Occ=0.000000D+00 E= 2.972092D-01 Symmetry=a2"
1267
MO Center= -2.8D-15, -2.3D-15, 6.9D-14, r^2= 1.1D+01
1265
MO Center= 3.6D-15, 6.1D-15, 5.2D-13, r^2= 1.1D+01
1268
1266
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1269
1267
----- ------------ --------------- ----- ------------ ---------------
1270
1268
14 -2.363077 1 Fe pz 35 -1.458931 2 C pz
1271
1269
50 -1.458931 3 C pz 59 0.826294 4 O s
1272
74 -0.826294 5 O s 125 0.743388 8 C pz
1273
110 0.743388 7 C pz 95 0.743388 6 C pz
1270
74 -0.826294 5 O s 95 0.743388 6 C pz
1271
110 0.743388 7 C pz 125 0.743388 8 C pz
1274
1272
44 -0.654776 3 C s 29 0.654776 2 C s
1276
1274
Vector 74 Occ=0.000000D+00 E= 2.990401D-01 Symmetry=e'
1277
MO Center= -2.2D-01, 4.8D-01, 2.4D-15, r^2= 8.7D+00
1275
MO Center= 2.7D-01, 4.5D-01, -2.5D-15, r^2= 8.7D+00
1278
1276
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1279
1277
----- ------------ --------------- ----- ------------ ---------------
1280
22 2.309837 1 Fe dxy 12 -1.740460 1 Fe px
1281
94 -1.176348 6 C py 123 1.047180 8 C px
1282
108 -0.970558 7 C px 149 -0.877544 10 O s
1283
21 -0.808157 1 Fe dxx 24 0.808157 1 Fe dyy
1284
134 0.793437 9 O s 33 0.766492 2 C px
1278
22 -2.798078 1 Fe dxy 12 1.393038 1 Fe px
1279
123 -1.119823 8 C px 13 1.087733 1 Fe py
1280
109 -1.056353 7 C py 94 0.972761 6 C py
1281
134 -0.961150 9 O s 93 0.779739 6 C px
1282
89 0.726209 6 C s 48 -0.613489 3 C px
1286
1284
Vector 75 Occ=0.000000D+00 E= 2.990401D-01 Symmetry=e'
1287
MO Center= 2.2D-01, -4.8D-01, -1.5D-15, r^2= 8.7D+00
1285
MO Center= -2.7D-01, -4.5D-01, 9.5D-16, r^2= 8.7D+00
1288
1286
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1289
1287
----- ------------ --------------- ----- ------------ ---------------
1290
13 -1.740460 1 Fe py 22 1.616315 1 Fe dxy
1291
124 -1.176335 8 C py 21 1.154918 1 Fe dxx
1292
24 -1.154918 1 Fe dyy 93 -1.153534 6 C px
1293
164 -0.964742 11 O s 109 0.841403 7 C py
1294
108 0.772086 7 C px 49 0.766492 3 C py
1288
24 1.399039 1 Fe dyy 21 -1.399039 1 Fe dxx
1289
13 1.393038 1 Fe py 124 1.223196 8 C py
1290
108 -1.137071 7 C px 12 -1.087733 1 Fe px
1291
93 0.892043 6 C px 164 0.891524 11 O s
1292
149 -0.773236 10 O s 94 -0.676365 6 C py
1296
1294
Vector 76 Occ=0.000000D+00 E= 3.324512D-01 Symmetry=a1'
1297
MO Center= -1.3D-13, -3.7D-15, 9.6D-14, r^2= 1.2D+01
1295
MO Center= 1.0D-13, -1.3D-13, -3.9D-13, r^2= 1.2D+01
1298
1296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1299
1297
----- ------------ --------------- ----- ------------ ---------------
1300
1298
29 -4.738650 2 C s 44 -4.738650 3 C s
1301
1299
26 4.226119 1 Fe dzz 5 1.569706 1 Fe s
1302
59 1.551373 4 O s 74 1.551373 5 O s
1300
74 1.551373 5 O s 59 1.551373 4 O s
1303
1301
21 -1.172877 1 Fe dxx 24 -1.172877 1 Fe dyy
1304
1302
65 -0.910730 4 O pz 80 0.910730 5 O pz
1306
1304
Vector 77 Occ=0.000000D+00 E= 3.339806D-01 Symmetry=a2'
1307
MO Center= -3.4D-15, 1.2D-14, -1.5D-29, r^2= 8.4D+00
1305
MO Center= 2.6D-14, -5.1D-14, 1.8D-17, r^2= 8.4D+00
1308
1306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1309
1307
----- ------------ --------------- ----- ------------ ---------------
1310
109 -0.816498 7 C py 123 0.816498 8 C px
1311
93 -0.597718 6 C px 94 0.597718 6 C py
1312
106 0.417356 7 C py 120 -0.417356 8 C px
1313
91 -0.305526 6 C py 90 0.305526 6 C px
1314
124 0.218780 8 C py 108 -0.218780 7 C px
1308
123 -0.816498 8 C px 109 0.816498 7 C py
1309
94 -0.597718 6 C py 93 0.597718 6 C px
1310
120 0.417356 8 C px 106 -0.417356 7 C py
1311
90 -0.305526 6 C px 91 0.305526 6 C py
1312
108 0.218780 7 C px 124 -0.218780 8 C py
1316
1314
Vector 78 Occ=0.000000D+00 E= 3.447120D-01 Symmetry=e'
1317
MO Center= -5.8D-01, -4.2D-01, 8.6D-16, r^2= 7.2D+00
1315
MO Center= -3.4D-01, -6.4D-01, 5.6D-17, r^2= 7.2D+00
1318
1316
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1319
1317
----- ------------ --------------- ----- ------------ ---------------
1320
22 3.523771 1 Fe dxy 109 1.921914 7 C py
1321
123 1.783747 8 C px 13 -1.147936 1 Fe py
1322
12 -0.985017 1 Fe px 93 -0.506072 6 C px
1323
49 -0.391084 3 C py 34 -0.391084 2 C py
1324
48 -0.335580 3 C px 33 -0.335580 2 C px
1318
22 3.494523 1 Fe dxy 123 1.972712 8 C px
1319
109 1.702191 7 C py 12 -1.217117 1 Fe px
1320
13 -0.898132 1 Fe py 94 -0.612996 6 C py
1321
33 -0.414653 2 C px 48 -0.414653 3 C px
1322
124 0.318839 8 C py 49 -0.305980 3 C py
1326
1324
Vector 79 Occ=0.000000D+00 E= 3.447120D-01 Symmetry=e'
1327
MO Center= 5.8D-01, 4.2D-01, 2.3D-15, r^2= 7.2D+00
1325
MO Center= 3.4D-01, 6.4D-01, 5.4D-15, r^2= 7.2D+00
1328
1326
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1329
1327
----- ------------ --------------- ----- ------------ ---------------
1330
24 -1.761885 1 Fe dyy 21 1.761885 1 Fe dxx
1331
94 1.535569 6 C py 93 -1.475828 6 C px
1332
12 1.147936 1 Fe px 123 -1.045972 8 C px
1333
13 -0.985017 1 Fe py 109 0.762926 7 C py
1334
124 -0.754250 8 C py 108 0.722141 7 C px
1328
21 1.747262 1 Fe dxx 24 -1.747262 1 Fe dyy
1329
93 -1.551685 6 C px 94 1.434717 6 C py
1330
13 -1.217117 1 Fe py 109 1.174034 7 C py
1331
12 0.898132 1 Fe px 108 0.763502 7 C px
1332
124 -0.700635 8 C py 123 -0.619850 8 C px
1336
1334
Vector 80 Occ=0.000000D+00 E= 4.090760D-01 Symmetry=a2"
1337
MO Center= -5.5D-16, 2.6D-16, 1.3D-14, r^2= 5.7D+00
1335
MO Center= -2.1D-17, -1.0D-16, -4.5D-14, r^2= 5.7D+00
1338
1336
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1339
1337
----- ------------ --------------- ----- ------------ ---------------
1340
1338
14 -4.584112 1 Fe pz 44 -3.444964 3 C s
1659
1658
57 -0.150530 4 O s 72 0.150530 5 O s
1661
1660
Vector 22 Occ=2.000000D+00 E=-1.063844D+00 Symmetry=a1'
1662
MO Center= -1.9D-11, -2.3D-11, -3.3D-17, r^2= 7.4D+00
1661
MO Center= -2.2D-16, 1.4D-16, 1.0D-15, r^2= 7.4D+00
1663
1662
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1664
1663
----- ------------ --------------- ----- ------------ ---------------
1665
163 0.264911 11 O s 148 0.264911 10 O s
1666
133 0.264911 9 O s 164 -0.156814 11 O s
1667
149 -0.156814 10 O s 134 -0.156814 9 O s
1664
148 0.264911 10 O s 133 0.264911 9 O s
1665
163 0.264911 11 O s 134 -0.156814 9 O s
1666
149 -0.156814 10 O s 164 -0.156814 11 O s
1669
1668
Vector 23 Occ=2.000000D+00 E=-1.063800D+00 Symmetry=e'
1670
MO Center= -5.7D-01, -1.2D+00, 1.2D-16, r^2= 5.7D+00
1669
MO Center= 1.1D+00, -7.8D-01, -4.8D-17, r^2= 5.7D+00
1671
1670
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1672
1671
----- ------------ --------------- ----- ------------ ---------------
1673
163 -0.350558 11 O s 148 0.287197 10 O s
1674
164 0.223814 11 O s 149 -0.183361 10 O s
1675
118 0.179655 8 C s 121 -0.172436 8 C py
1676
162 0.163652 11 O s 166 0.151554 11 O py
1672
163 -0.352522 11 O s 133 0.283454 9 O s
1673
164 0.225067 11 O s 134 -0.180971 9 O s
1674
118 0.180661 8 C s 121 -0.173327 8 C py
1675
162 0.164569 11 O s 166 0.152368 11 O py
1678
1677
Vector 24 Occ=2.000000D+00 E=-1.063800D+00 Symmetry=e'
1679
MO Center= 5.7D-01, 1.2D+00, -2.9D-19, r^2= 5.7D+00
1678
MO Center= -1.1D+00, 7.8D-01, -1.3D-16, r^2= 5.7D+00
1680
1679
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1681
1680
----- ------------ --------------- ----- ------------ ---------------
1682
133 -0.368208 9 O s 148 0.238976 10 O s
1683
134 0.235082 9 O s 88 0.188700 6 C s
1684
132 0.171892 9 O s 149 -0.152574 10 O s
1681
148 0.367181 10 O s 133 -0.243405 9 O s
1682
149 -0.234426 10 O s 103 -0.188174 7 C s
1683
105 0.180552 7 C px 147 -0.171412 10 O s
1684
150 -0.158712 10 O px 134 0.155402 9 O s
1686
1686
Vector 25 Occ=2.000000D+00 E=-5.751841D-01 Symmetry=a1'
1687
MO Center= -1.7D-15, 8.2D-16, -8.7D-16, r^2= 4.7D+00
1687
MO Center= 2.5D-15, -1.6D-15, -8.5D-15, r^2= 4.7D+00
1688
1688
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1689
1689
----- ------------ --------------- ----- ------------ ---------------
1690
1690
3 0.264781 1 Fe s 43 0.221602 3 C s
1691
28 0.221602 2 C s 29 0.208652 2 C s
1692
44 0.208652 3 C s 74 -0.153449 5 O s
1691
28 0.221602 2 C s 44 0.208652 3 C s
1692
29 0.208652 2 C s 74 -0.153449 5 O s
1693
1693
59 -0.153449 4 O s
1695
1695
Vector 26 Occ=2.000000D+00 E=-5.333271D-01 Symmetry=a2"
1696
MO Center= 4.8D-18, 3.5D-18, 1.6D-15, r^2= 8.1D+00
1696
MO Center= 6.1D-18, 3.9D-18, 8.5D-15, r^2= 8.1D+00
1697
1697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1698
1698
----- ------------ --------------- ----- ------------ ---------------
1699
62 -0.315751 4 O pz 77 -0.315751 5 O pz
1700
28 0.271005 2 C s 43 -0.271005 3 C s
1701
59 -0.255245 4 O s 74 0.255245 5 O s
1702
58 0.202478 4 O s 73 -0.202478 5 O s
1703
29 0.174727 2 C s 44 -0.174727 3 C s
1699
62 0.315751 4 O pz 77 0.315751 5 O pz
1700
28 -0.271005 2 C s 43 0.271005 3 C s
1701
59 0.255245 4 O s 74 -0.255245 5 O s
1702
58 -0.202478 4 O s 73 0.202478 5 O s
1703
29 -0.174727 2 C s 44 0.174727 3 C s
1705
1705
Vector 27 Occ=2.000000D+00 E=-5.239625D-01 Symmetry=e'
1706
MO Center= 9.6D-01, -8.5D-01, -9.7D-17, r^2= 6.4D+00
1706
MO Center= 7.7D-01, -1.0D+00, -2.4D-17, r^2= 6.4D+00
1707
1707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1708
1708
----- ------------ --------------- ----- ------------ ---------------
1709
166 -0.335432 11 O py 118 -0.304879 8 C s
1710
164 0.260101 11 O s 88 0.231798 6 C s
1711
163 -0.222702 11 O s 134 -0.197754 9 O s
1712
135 -0.187591 9 O px 136 -0.185937 9 O py
1713
133 0.169320 9 O s 119 -0.164777 8 C s
1709
166 0.343880 11 O py 118 0.312516 8 C s
1710
164 -0.266617 11 O s 163 0.228281 11 O s
1711
88 -0.208807 6 C s 134 0.178140 9 O s
1712
135 0.169150 9 O px 119 0.168905 8 C s
1713
136 0.167329 9 O py 133 -0.152525 9 O s
1715
1715
Vector 28 Occ=2.000000D+00 E=-5.239625D-01 Symmetry=e'
1716
MO Center= -9.6D-01, 8.5D-01, -6.7D-20, r^2= 6.4D+00
1716
MO Center= -7.7D-01, 1.0D+00, 3.6D-19, r^2= 6.4D+00
1717
1717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1718
1718
----- ------------ --------------- ----- ------------ ---------------
1719
150 -0.340930 10 O px 103 -0.309851 7 C s
1720
149 0.264343 10 O s 148 -0.226334 10 O s
1721
88 0.218215 6 C s 134 -0.186166 9 O s
1722
136 -0.176697 9 O py 135 -0.174941 9 O px
1723
104 -0.167464 7 C s 133 0.159397 9 O s
1719
150 0.331130 10 O px 103 0.300986 7 C s
1720
149 -0.256780 10 O s 88 -0.240308 6 C s
1721
148 0.219859 10 O s 134 0.205014 9 O s
1722
136 0.194411 9 O py 135 0.192829 9 O px
1723
133 -0.175535 9 O s 104 0.162673 7 C s
1725
1725
Vector 29 Occ=2.000000D+00 E=-5.202196D-01 Symmetry=a1'
1726
MO Center= 7.5D-16, 2.1D-14, 6.1D-16, r^2= 8.5D+00
1726
MO Center= 1.9D-16, -1.2D-14, -1.1D-16, r^2= 8.5D+00
1727
1727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1728
1728
----- ------------ --------------- ----- ------------ ---------------
1729
77 0.237154 5 O pz 62 -0.237154 4 O pz
1730
150 -0.195758 10 O px 166 -0.195758 11 O py
1731
44 0.180156 3 C s 29 0.180156 2 C s
1732
74 -0.179069 5 O s 59 -0.179069 4 O s
1733
88 -0.167632 6 C s 103 -0.167632 7 C s
1729
62 0.237154 4 O pz 77 -0.237154 5 O pz
1730
166 0.195758 11 O py 150 0.195758 10 O px
1731
29 -0.180156 2 C s 44 -0.180156 3 C s
1732
74 0.179069 5 O s 59 0.179069 4 O s
1733
118 0.167632 8 C s 103 0.167632 7 C s
1735
1735
Vector 30 Occ=2.000000D+00 E=-4.679368D-01 Symmetry=a1'
1736
MO Center= -8.8D-16, 2.7D-16, -2.2D-16, r^2= 7.8D+00
1736
MO Center= 4.6D-16, 1.6D-15, 2.8D-16, r^2= 7.8D+00
1737
1737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1738
1738
----- ------------ --------------- ----- ------------ ---------------
1739
62 -0.310153 4 O pz 77 0.310153 5 O pz
1740
47 -0.256371 3 C pz 32 0.256371 2 C pz
1741
150 0.201766 10 O px 166 0.201766 11 O py
1742
3 -0.190884 1 Fe s 59 -0.152076 4 O s
1739
77 -0.310153 5 O pz 62 0.310153 4 O pz
1740
47 0.256371 3 C pz 32 -0.256371 2 C pz
1741
150 -0.201766 10 O px 166 -0.201766 11 O py
1742
3 0.190884 1 Fe s 59 0.152076 4 O s
1745
1745
Vector 31 Occ=2.000000D+00 E=-4.515197D-01 Symmetry=e"
1746
MO Center= -2.5D-01, -3.0D-01, -9.4D-17, r^2= 6.6D+00
1746
MO Center= -3.8D-01, -9.4D-02, -1.6D-16, r^2= 6.6D+00
1747
1747
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1748
1748
----- ------------ --------------- ----- ------------ ---------------
1749
61 0.239132 4 O py 76 -0.239132 5 O py
1750
19 -0.228227 1 Fe dyz 167 -0.224169 11 O pz
1751
60 -0.217940 4 O px 75 0.217940 5 O px
1752
152 0.212481 10 O pz 17 0.208001 1 Fe dxz
1753
31 0.186760 2 C py 46 -0.186760 3 C py
1749
75 0.281539 5 O px 60 -0.281539 4 O px
1750
17 0.268700 1 Fe dxz 152 0.244308 10 O pz
1751
45 0.219880 3 C px 30 -0.219880 2 C px
1752
107 0.203298 7 C pz 167 -0.176958 11 O pz
1753
76 -0.159429 5 O py 61 0.159429 4 O py
1755
1755
Vector 32 Occ=2.000000D+00 E=-4.515197D-01 Symmetry=e"
1756
MO Center= 2.5D-01, 3.0D-01, 8.2D-15, r^2= 6.6D+00
1756
MO Center= 3.8D-01, 9.4D-02, 4.6D-14, r^2= 6.6D+00
1757
1757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1758
1758
----- ------------ --------------- ----- ------------ ---------------
1759
137 -0.252100 9 O pz 60 -0.239132 4 O px
1760
75 0.239132 5 O px 17 0.228227 1 Fe dxz
1761
76 0.217940 5 O py 61 -0.217940 4 O py
1762
92 -0.209782 6 C pz 19 0.208001 1 Fe dyz
1763
30 -0.186760 2 C px 45 0.186760 3 C px
1759
61 0.281539 4 O py 76 -0.281539 5 O py
1760
19 -0.268700 1 Fe dyz 137 0.243218 9 O pz
1761
31 0.219880 2 C py 46 -0.219880 3 C py
1762
92 0.202391 6 C pz 167 -0.179936 11 O pz
1763
60 0.159429 4 O px 75 -0.159429 5 O px
1765
1765
Vector 33 Occ=2.000000D+00 E=-4.438399D-01 Symmetry=e'
1766
MO Center= 1.8D-01, 3.6D-02, -2.1D-14, r^2= 7.2D+00
1766
MO Center= -3.4D-02, -1.8D-01, 1.3D-14, r^2= 7.2D+00
1767
1767
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1768
1768
----- ------------ --------------- ----- ------------ ---------------
1769
76 -0.323683 5 O py 61 -0.323683 4 O py
1770
46 -0.231738 3 C py 31 -0.231738 2 C py
1771
75 -0.172506 5 O px 60 -0.172506 4 O px
1772
166 -0.154073 11 O py 136 -0.150563 9 O py
1769
61 0.324686 4 O py 76 0.324686 5 O py
1770
31 0.232456 2 C py 46 0.232456 3 C py
1771
166 0.182526 11 O py 75 -0.170611 5 O px
1772
60 -0.170611 4 O px 121 -0.170064 8 C py
1774
1774
Vector 34 Occ=2.000000D+00 E=-4.438399D-01 Symmetry=e'
1775
MO Center= -1.8D-01, -3.6D-02, -9.9D-15, r^2= 7.2D+00
1775
MO Center= 3.4D-02, 1.8D-01, -6.7D-14, r^2= 7.2D+00
1776
1776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1777
1777
----- ------------ --------------- ----- ------------ ---------------
1778
75 -0.323683 5 O px 60 -0.323683 4 O px
1779
45 -0.231738 3 C px 30 -0.231738 2 C px
1780
150 -0.182159 10 O px 61 0.172506 4 O py
1781
76 0.172506 5 O py 105 0.169929 7 C px
1778
75 0.324686 5 O px 60 0.324686 4 O px
1779
45 0.232456 3 C px 30 0.232456 2 C px
1780
76 0.170611 5 O py 61 0.170611 4 O py
1781
150 0.154748 10 O px 135 0.150634 9 O px
1783
1783
Vector 35 Occ=2.000000D+00 E=-4.429097D-01 Symmetry=a2"
1784
MO Center= -3.7D-14, -2.9D-14, 3.9D-16, r^2= 6.9D+00
1784
MO Center= 7.1D-15, 1.3D-14, 1.7D-16, r^2= 6.9D+00
1785
1785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1786
1786
----- ------------ --------------- ----- ------------ ---------------
1787
152 0.263464 10 O pz 167 0.263464 11 O pz
1788
137 0.263464 9 O pz 77 0.218751 5 O pz
1789
62 0.218751 4 O pz 32 -0.207831 2 C pz
1790
47 -0.207831 3 C pz 107 0.202078 7 C pz
1791
122 0.202078 8 C pz 92 0.202078 6 C pz
1787
137 0.263464 9 O pz 152 0.263464 10 O pz
1788
167 0.263464 11 O pz 62 0.218751 4 O pz
1789
77 0.218751 5 O pz 47 -0.207831 3 C pz
1790
32 -0.207831 2 C pz 92 0.202078 6 C pz
1791
107 0.202078 7 C pz 122 0.202078 8 C pz
1793
1793
Vector 36 Occ=2.000000D+00 E=-4.283042D-01 Symmetry=e'
1794
MO Center= -3.2D-01, -1.1D+00, 1.4D-14, r^2= 6.0D+00
1794
MO Center= 2.8D-01, -1.1D+00, -1.3D-15, r^2= 6.0D+00
1795
1795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1796
1796
----- ------------ --------------- ----- ------------ ---------------
1797
165 0.445955 11 O px 151 0.342419 10 O py
1798
120 0.297647 8 C px 16 0.274653 1 Fe dxy
1799
106 0.209695 7 C py 168 0.168174 11 O px
1797
165 -0.457653 11 O px 120 -0.316209 8 C px
1798
151 -0.246962 10 O py 16 -0.245473 1 Fe dxy
1799
136 0.215989 9 O py 90 -0.173306 6 C px
1800
168 -0.173101 11 O px
1801
1802
Vector 37 Occ=2.000000D+00 E=-4.283042D-01 Symmetry=e'
1802
MO Center= 3.2D-01, 1.1D+00, -3.3D-15, r^2= 6.0D+00
1803
MO Center= -2.8D-01, 1.1D+00, -1.5D-16, r^2= 6.0D+00
1803
1804
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1804
1805
----- ------------ --------------- ----- ------------ ---------------
1805
135 -0.338570 9 O px 136 0.310976 9 O py
1806
151 0.304309 10 O py 91 0.240766 6 C py
1807
106 0.237956 7 C py 90 -0.208073 6 C px
1806
151 0.385829 10 O py 135 -0.318344 9 O px
1807
106 0.285942 7 C py 136 0.262192 9 O py
1808
91 0.233840 6 C py 90 -0.167313 6 C px
1809
1810
Vector 38 Occ=2.000000D+00 E=-4.217375D-01 Symmetry=a1'
1810
MO Center= -2.8D-16, -8.3D-17, -2.3D-16, r^2= 3.7D+00
1811
MO Center= -1.1D-14, -4.3D-15, 7.8D-15, r^2= 3.7D+00
1811
1812
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1812
1813
----- ------------ --------------- ----- ------------ ---------------
1813
20 -0.480412 1 Fe dzz 15 0.242992 1 Fe dxx
1814
18 0.242992 1 Fe dyy 105 -0.217047 7 C px
1815
121 -0.217047 8 C py 47 0.192713 3 C pz
1816
32 -0.192713 2 C pz 150 0.180226 10 O px
1817
166 0.180226 11 O py 91 0.158890 6 C py
1814
20 0.480412 1 Fe dzz 15 -0.242992 1 Fe dxx
1815
18 -0.242992 1 Fe dyy 105 0.217047 7 C px
1816
121 0.217047 8 C py 32 0.192713 2 C pz
1817
47 -0.192713 3 C pz 150 -0.180226 10 O px
1818
166 -0.180226 11 O py 90 -0.158890 6 C px
1819
1820
Vector 39 Occ=2.000000D+00 E=-4.214117D-01 Symmetry=a2'
1820
MO Center= 6.7D-14, 4.1D-14, -5.5D-17, r^2= 7.8D+00
1821
MO Center= 2.3D-15, 4.6D-15, -8.1D-17, r^2= 7.8D+00
1821
1822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1822
1823
----- ------------ --------------- ----- ------------ ---------------
1823
165 -0.351537 11 O px 151 0.351537 10 O py
1824
135 0.257343 9 O px 136 -0.257343 9 O py
1824
151 0.351537 10 O py 165 -0.351537 11 O px
1825
136 -0.257343 9 O py 135 0.257343 9 O px
1825
1826
120 -0.223568 8 C px 106 0.223568 7 C py
1826
91 -0.163663 6 C py 90 0.163663 6 C px
1827
90 0.163663 6 C px 91 -0.163663 6 C py
1828
1829
Vector 40 Occ=2.000000D+00 E=-4.207596D-01 Symmetry=e"
1829
MO Center= 2.1D-01, -8.5D-01, 3.7D-15, r^2= 7.2D+00
1830
MO Center= 2.4D-01, -8.5D-01, -1.3D-16, r^2= 7.2D+00
1830
1831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1831
1832
----- ------------ --------------- ----- ------------ ---------------
1832
167 -0.424788 11 O pz 61 -0.263263 4 O py
1833
76 0.263263 5 O py 122 -0.262378 8 C pz
1834
152 0.215357 10 O pz 137 0.209431 9 O pz
1835
170 -0.158111 11 O pz
1833
167 0.424786 11 O pz 76 -0.264440 5 O py
1834
61 0.264440 4 O py 122 0.262377 8 C pz
1835
137 -0.215560 9 O pz 152 -0.209226 10 O pz
1836
170 0.158110 11 O pz
1837
1838
Vector 41 Occ=2.000000D+00 E=-4.207596D-01 Symmetry=e"
1838
MO Center= -2.1D-01, 8.5D-01, 1.2D-16, r^2= 7.2D+00
1839
MO Center= -2.4D-01, 8.5D-01, -1.1D-14, r^2= 7.2D+00
1839
1840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1840
1841
----- ------------ --------------- ----- ------------ ---------------
1841
137 0.369588 9 O pz 152 -0.366167 10 O pz
1842
75 0.263263 5 O px 60 -0.263263 4 O px
1843
92 0.228283 6 C pz 107 -0.226170 7 C pz
1842
152 -0.369704 10 O pz 137 0.366047 9 O pz
1843
75 0.264440 5 O px 60 -0.264440 4 O px
1844
107 -0.228355 7 C pz 92 0.226096 6 C pz
1845
1846
Vector 42 Occ=2.000000D+00 E=-4.045425D-01 Symmetry=e'
1846
MO Center= -1.8D-01, -4.9D-01, 1.4D-15, r^2= 5.0D+00
1847
MO Center= -3.3D-01, 4.0D-01, 1.8D-14, r^2= 5.0D+00
1847
1848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1848
1849
----- ------------ --------------- ----- ------------ ---------------
1849
121 0.327879 8 C py 105 -0.259530 7 C px
1850
18 -0.245683 1 Fe dyy 15 0.245683 1 Fe dxx
1851
166 -0.244601 11 O py 61 0.203417 4 O py
1852
76 0.203417 5 O py 150 0.177323 10 O px
1850
16 -0.371561 1 Fe dxy 105 -0.320401 7 C px
1851
150 0.261446 10 O px 60 -0.241247 4 O px
1852
75 -0.241247 5 O px 91 -0.206655 6 C py
1853
135 0.194787 9 O px 103 -0.170013 7 C s
1854
18 -0.169577 1 Fe dyy 15 0.169577 1 Fe dxx
1855
1856
Vector 43 Occ=2.000000D+00 E=-4.045425D-01 Symmetry=e'
1856
MO Center= 1.8D-01, 4.9D-01, 7.2D-15, r^2= 5.0D+00
1857
MO Center= 3.3D-01, -4.0D-01, 3.5D-15, r^2= 5.0D+00
1857
1858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1858
1859
----- ------------ --------------- ----- ------------ ---------------
1859
16 0.491365 1 Fe dxy 91 0.250410 6 C py
1860
90 0.235915 6 C px 105 0.220119 7 C px
1861
135 -0.206120 9 O px 60 0.203417 4 O px
1862
75 0.203417 5 O px 150 -0.199511 10 O px
1863
88 -0.174222 6 C s 136 -0.173507 9 O py
1860
16 0.339154 1 Fe dxy 121 0.329508 8 C py
1861
166 -0.265257 11 O py 61 0.241247 4 O py
1862
76 0.241247 5 O py 90 0.192794 6 C px
1863
136 -0.187166 9 O py 15 0.185781 1 Fe dxx
1864
18 -0.185781 1 Fe dyy 118 0.174219 8 C s
1865
1866
Vector 44 Occ=2.000000D+00 E=-3.901811D-01 Symmetry=a2"
1866
MO Center= 2.2D-15, 2.9D-16, 2.1D-16, r^2= 5.9D+00
1867
MO Center= 8.0D-15, 2.4D-15, -7.4D-15, r^2= 5.9D+00
1867
1868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1868
1869
----- ------------ --------------- ----- ------------ ---------------
1869
47 0.300105 3 C pz 32 0.300105 2 C pz
1870
137 0.255590 9 O pz 167 0.255590 11 O pz
1871
152 0.255590 10 O pz 14 -0.232075 1 Fe pz
1872
77 -0.220846 5 O pz 62 -0.220846 4 O pz
1873
11 -0.173996 1 Fe pz 43 0.172825 3 C s
1870
47 -0.300105 3 C pz 32 -0.300105 2 C pz
1871
137 -0.255590 9 O pz 167 -0.255590 11 O pz
1872
152 -0.255590 10 O pz 14 0.232075 1 Fe pz
1873
77 0.220846 5 O pz 62 0.220846 4 O pz
1874
11 0.173996 1 Fe pz 43 -0.172825 3 C s
1875
1876
Vector 45 Occ=2.000000D+00 E=-2.852512D-01 Symmetry=e"
1876
MO Center= 2.7D-02, 1.4D-01, -2.9D-17, r^2= 2.5D+00
1877
MO Center= 1.3D-01, -5.0D-02, 1.2D-16, r^2= 2.5D+00
1877
1878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1878
1879
----- ------------ --------------- ----- ------------ ---------------
1879
17 1.221276 1 Fe dxz 19 0.650544 1 Fe dyz
1880
23 -0.340738 1 Fe dxz 137 0.185509 9 O pz
1881
25 -0.181503 1 Fe dyz 75 -0.174192 5 O px
1880
19 1.353007 1 Fe dyz 25 -0.377491 1 Fe dyz
1881
17 0.289993 1 Fe dxz 61 0.192981 4 O py
1882
76 -0.192981 5 O py 167 -0.172652 11 O pz
1884
1885
Vector 46 Occ=2.000000D+00 E=-2.852512D-01 Symmetry=e"
1885
MO Center= -2.7D-02, -1.4D-01, 7.4D-16, r^2= 2.5D+00
1886
MO Center= -1.3D-01, 5.0D-02, 3.7D-15, r^2= 2.5D+00
1886
1887
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1887
1888
----- ------------ --------------- ----- ------------ ---------------
1888
19 1.221276 1 Fe dyz 17 -0.650544 1 Fe dxz
1889
25 -0.340738 1 Fe dyz 167 -0.188937 11 O pz
1890
23 0.181503 1 Fe dxz 61 0.174192 4 O py
1889
17 1.353007 1 Fe dxz 23 -0.377491 1 Fe dxz
1890
19 -0.289993 1 Fe dyz 152 -0.193691 10 O pz
1891
60 0.192981 4 O px 75 -0.192981 5 O px
1893
1893
Vector 47 Occ=2.000000D+00 E=-2.299856D-01 Symmetry=e'
1894
MO Center= -6.1D-02, -3.9D-01, -1.0D-15, r^2= 2.8D+00
1894
MO Center= 3.3D-01, -2.1D-01, -3.4D-15, r^2= 2.8D+00
1895
1895
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1896
1896
----- ------------ --------------- ----- ------------ ---------------
1897
16 1.132288 1 Fe dxy 12 0.333621 1 Fe px
1898
165 -0.242215 11 O px 18 0.183752 1 Fe dyy
1899
15 -0.183752 1 Fe dxx 151 -0.178071 10 O py
1900
13 0.170122 1 Fe py 120 0.167978 8 C px
1897
16 0.751090 1 Fe dxy 18 0.461789 1 Fe dyy
1898
15 -0.461789 1 Fe dxx 12 0.372521 1 Fe px
1899
165 -0.219997 11 O px 136 0.173501 9 O py
1902
1902
Vector 48 Occ=2.000000D+00 E=-2.299856D-01 Symmetry=e'
1903
MO Center= 6.1D-02, 3.9D-01, 2.3D-16, r^2= 2.8D+00
1903
MO Center= -3.3D-01, 2.1D-01, 1.0D-16, r^2= 2.8D+00
1904
1904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1905
1905
----- ------------ --------------- ----- ------------ ---------------
1906
15 -0.566144 1 Fe dxx 18 0.566144 1 Fe dyy
1907
16 -0.367505 1 Fe dxy 13 -0.333621 1 Fe py
1908
135 -0.186681 9 O px 12 0.170122 1 Fe px
1909
151 0.167021 10 O py 136 0.152107 9 O py
1906
16 -0.923579 1 Fe dxy 18 0.375545 1 Fe dyy
1907
15 -0.375545 1 Fe dxx 13 -0.372521 1 Fe py
1908
151 0.236956 10 O py 106 -0.162628 7 C py
1909
135 -0.155810 9 O px
1911
1911
Vector 49 Occ=0.000000D+00 E=-9.094455D-02 Symmetry=e"
1912
MO Center= -2.9D-01, -2.8D-01, -4.5D-17, r^2= 4.4D+00
1912
MO Center= -3.8D-01, 1.0D-01, -1.2D-17, r^2= 4.4D+00
1913
1913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1914
1914
----- ------------ --------------- ----- ------------ ---------------
1915
17 -0.701509 1 Fe dxz 19 0.685576 1 Fe dyz
1916
107 0.281160 7 C pz 122 -0.277455 8 C pz
1917
152 -0.227982 10 O pz 167 0.224978 11 O pz
1918
45 0.205867 3 C px 30 -0.205867 2 C px
1919
31 0.201191 2 C py 46 -0.201191 3 C py
1915
17 0.947918 1 Fe dxz 107 -0.322537 7 C pz
1916
45 -0.278179 3 C px 30 0.278179 2 C px
1917
152 0.261534 10 O pz 19 -0.252150 1 Fe dyz
1918
60 -0.220820 4 O px 75 0.220820 5 O px
1919
110 -0.217100 7 C pz 155 0.186944 10 O pz
1921
1921
Vector 50 Occ=0.000000D+00 E=-9.094455D-02 Symmetry=e"
1922
MO Center= 2.9D-01, 2.8D-01, -2.8D-14, r^2= 4.4D+00
1923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1924
----- ------------ --------------- ----- ------------ ---------------
1925
19 0.701509 1 Fe dyz 17 0.685576 1 Fe dxz
1926
92 0.322517 6 C pz 137 -0.261517 9 O pz
1927
95 0.217086 6 C pz 46 -0.205867 3 C py
1928
31 0.205867 2 C py 30 0.201191 2 C px
1929
45 -0.201191 3 C px 140 -0.186932 9 O pz
1931
Vector 51 Occ=0.000000D+00 E=-8.108534D-02 Symmetry=e'
1932
MO Center= -3.7D-02, -3.3D-02, -1.5D-15, r^2= 5.2D+00
1933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1934
----- ------------ --------------- ----- ------------ ---------------
1935
104 -0.402454 7 C s 119 0.387680 8 C s
1936
45 -0.365137 3 C px 30 -0.365137 2 C px
1937
31 0.342228 2 C py 46 0.342228 3 C py
1938
75 0.242061 5 O px 60 0.242061 4 O px
1939
48 -0.234783 3 C px 33 -0.234783 2 C px
1941
Vector 52 Occ=0.000000D+00 E=-8.108534D-02 Symmetry=e'
1942
MO Center= 3.7D-02, 3.3D-02, 3.2D-14, r^2= 5.2D+00
1943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1944
----- ------------ --------------- ----- ------------ ---------------
1945
16 -0.462750 1 Fe dxy 89 -0.456184 6 C s
1946
31 0.365137 2 C py 46 0.365137 3 C py
1947
30 0.342228 2 C px 45 0.342228 3 C px
1948
22 0.290060 1 Fe dxy 61 -0.242061 4 O py
1949
76 -0.242061 5 O py 119 0.240887 8 C s
1922
MO Center= 3.8D-01, -1.0D-01, 4.4D-14, r^2= 4.4D+00
1923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1924
----- ------------ --------------- ----- ------------ ---------------
1925
19 -0.947918 1 Fe dyz 122 0.279618 8 C pz
1926
92 -0.279033 6 C pz 31 -0.278179 2 C py
1927
46 0.278179 3 C py 17 -0.252150 1 Fe dxz
1928
167 -0.226732 11 O pz 137 0.226257 9 O pz
1929
61 0.220820 4 O py 76 -0.220820 5 O py
1931
Vector 51 Occ=0.000000D+00 E=-8.108533D-02 Symmetry=e'
1932
MO Center= -3.2D-02, 3.8D-02, 2.2D-15, r^2= 5.2D+00
1933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1934
----- ------------ --------------- ----- ------------ ---------------
1935
30 -0.499930 2 C px 45 -0.499930 3 C px
1936
104 -0.435060 7 C s 16 0.341895 1 Fe dxy
1937
89 0.337044 6 C s 60 0.331419 4 O px
1938
75 0.331419 5 O px 48 -0.321454 3 C px
1939
33 -0.321454 2 C px 78 0.257136 5 O px
1941
Vector 52 Occ=0.000000D+00 E=-8.108533D-02 Symmetry=e'
1942
MO Center= 3.2D-02, -3.8D-02, -4.8D-14, r^2= 5.2D+00
1943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1944
----- ------------ --------------- ----- ------------ ---------------
1945
46 0.499930 3 C py 31 0.499930 2 C py
1946
119 0.445775 8 C s 76 -0.331419 5 O py
1947
61 -0.331419 4 O py 49 0.321454 3 C py
1948
34 0.321454 2 C py 16 -0.312201 1 Fe dxy
1949
89 -0.307771 6 C s 79 -0.257136 5 O py
1951
1951
Vector 53 Occ=0.000000D+00 E=-7.990362D-02 Symmetry=a1'
1952
MO Center= -1.4D-17, -4.6D-16, -1.3D-14, r^2= 2.1D+00
1952
MO Center= 8.4D-14, 3.6D-15, -4.9D-15, r^2= 2.1D+00
1953
1953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1954
1954
----- ------------ --------------- ----- ------------ ---------------
1955
20 -0.861837 1 Fe dzz 15 0.420907 1 Fe dxx
1956
18 0.420907 1 Fe dyy 44 -0.296681 3 C s
1957
29 -0.296681 2 C s 104 0.238966 7 C s
1958
89 0.238966 6 C s 119 0.238966 8 C s
1959
43 -0.166558 3 C s 28 -0.166558 2 C s
1955
20 0.861837 1 Fe dzz 18 -0.420907 1 Fe dyy
1956
15 -0.420907 1 Fe dxx 44 0.296681 3 C s
1957
29 0.296681 2 C s 89 -0.238966 6 C s
1958
119 -0.238966 8 C s 104 -0.238966 7 C s
1959
43 0.166558 3 C s 28 0.166558 2 C s
1961
1961
Vector 54 Occ=0.000000D+00 E=-7.582989D-02 Symmetry=a2"
1962
MO Center= 4.7D-14, 5.5D-14, 1.5D-14, r^2= 5.6D+00
1962
MO Center= 2.6D-15, 8.4D-15, 5.6D-15, r^2= 5.6D+00
1963
1963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1964
1964
----- ------------ --------------- ----- ------------ ---------------
1965
1965
92 -0.406411 6 C pz 107 -0.406411 7 C pz
1966
122 -0.406411 8 C pz 44 -0.385298 3 C s
1967
29 0.385298 2 C s 137 0.279653 9 O pz
1966
122 -0.406411 8 C pz 29 0.385298 2 C s
1967
44 -0.385298 3 C s 137 0.279653 9 O pz
1968
1968
152 0.279653 10 O pz 167 0.279653 11 O pz
1969
1969
95 -0.269247 6 C pz 110 -0.269247 7 C pz
1971
1971
Vector 55 Occ=0.000000D+00 E=-7.035677D-02 Symmetry=a2'
1972
MO Center= -6.7D-16, -3.9D-16, -1.4D-28, r^2= 5.8D+00
1972
MO Center= -8.9D-16, -2.8D-16, 4.7D-29, r^2= 5.8D+00
1973
1973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1974
1974
----- ------------ --------------- ----- ------------ ---------------
1975
106 0.426721 7 C py 120 -0.426721 8 C px
1976
90 0.312382 6 C px 91 -0.312382 6 C py
1977
109 0.284254 7 C py 123 -0.284254 8 C px
1978
151 -0.280770 10 O py 165 0.280770 11 O px
1979
154 -0.221845 10 O py 168 0.221845 11 O px
1975
106 -0.426721 7 C py 120 0.426721 8 C px
1976
90 -0.312382 6 C px 91 0.312382 6 C py
1977
123 0.284254 8 C px 109 -0.284254 7 C py
1978
151 0.280770 10 O py 165 -0.280770 11 O px
1979
154 0.221845 10 O py 168 -0.221845 11 O px
1981
1981
Vector 56 Occ=0.000000D+00 E=-6.034456D-02 Symmetry=e'
1982
MO Center= -1.9D-01, -6.0D-01, 6.7D-16, r^2= 4.1D+00
1982
MO Center= -4.5D-01, 4.4D-01, 4.6D-15, r^2= 4.1D+00
1983
1983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1984
1984
----- ------------ --------------- ----- ------------ ---------------
1985
16 -0.935561 1 Fe dxy 120 0.446085 8 C px
1986
106 0.328590 7 C py 165 -0.309137 11 O px
1987
123 0.278996 8 C px 168 -0.226136 11 O px
1988
151 -0.224308 10 O py 89 -0.212021 6 C s
1989
109 0.209886 7 C py 154 -0.164204 10 O py
1985
16 -0.686766 1 Fe dxy 106 0.458347 7 C py
1986
18 0.337472 1 Fe dyy 15 -0.337472 1 Fe dxx
1987
151 -0.321428 10 O py 109 0.281791 7 C py
1988
91 0.271381 6 C py 154 -0.234993 10 O py
1989
90 -0.210319 6 C px 119 0.210284 8 C s
1991
1991
Vector 57 Occ=0.000000D+00 E=-6.034456D-02 Symmetry=e'
1992
MO Center= 1.9D-01, 6.0D-01, -2.5D-15, r^2= 4.1D+00
1992
MO Center= 4.5D-01, -4.4D-01, -6.6D-16, r^2= 4.1D+00
1993
1993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1994
1994
----- ------------ --------------- ----- ------------ ---------------
1995
18 -0.467781 1 Fe dyy 15 0.467781 1 Fe dxx
1996
91 -0.343980 6 C py 106 -0.335546 7 C py
1997
90 0.323720 6 C px 136 0.244453 9 O py
1998
151 0.239110 10 O py 16 0.227861 1 Fe dxy
1999
135 -0.221223 9 O px 119 -0.209435 8 C s
1995
16 -0.674943 1 Fe dxy 120 0.456500 8 C px
1996
18 -0.343383 1 Fe dyy 15 0.343383 1 Fe dxx
1997
165 -0.320258 11 O px 123 0.280495 8 C px
1998
90 0.275075 6 C px 168 -0.234133 11 O px
1999
91 -0.215063 6 C py 104 0.211265 7 C s
2001
2001
Vector 58 Occ=0.000000D+00 E=-3.556469D-02 Symmetry=e"
2002
MO Center= -4.9D-01, -2.3D-01, -5.6D-16, r^2= 5.3D+00
2002
MO Center= -5.4D-01, -3.0D-02, -2.3D-15, r^2= 5.3D+00
2003
2003
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2004
2004
----- ------------ --------------- ----- ------------ ---------------
2005
107 0.472976 7 C pz 110 0.409591 7 C pz
2006
122 -0.387639 8 C pz 45 -0.339287 3 C px
2007
30 0.339287 2 C px 125 -0.335690 8 C pz
2008
152 -0.268472 10 O pz 155 -0.251506 10 O pz
2009
31 -0.239826 2 C py 46 0.239826 3 C py
2005
107 -0.497780 7 C pz 110 -0.431071 7 C pz
2006
45 0.379219 3 C px 30 -0.379219 2 C px
2007
122 0.318082 8 C pz 152 0.282551 10 O pz
2008
125 0.275455 8 C pz 155 0.264695 10 O pz
2009
48 0.242656 3 C px 33 -0.242656 2 C px
2011
2011
Vector 59 Occ=0.000000D+00 E=-3.556469D-02 Symmetry=e"
2012
MO Center= 4.9D-01, 2.3D-01, 2.8D-16, r^2= 5.3D+00
2012
MO Center= 5.4D-01, 3.0D-02, -4.4D-17, r^2= 5.3D+00
2013
2013
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2014
2014
----- ------------ --------------- ----- ------------ ---------------
2015
92 -0.496876 6 C pz 95 -0.430288 6 C pz
2016
31 0.339287 2 C py 46 -0.339287 3 C py
2017
122 0.322342 8 C pz 137 0.282038 9 O pz
2018
125 0.279144 8 C pz 140 0.264214 9 O pz
2019
30 0.239826 2 C px 45 -0.239826 3 C px
2015
92 -0.471038 6 C pz 95 -0.407913 6 C pz
2016
122 0.391142 8 C pz 31 0.379219 2 C py
2017
46 -0.379219 3 C py 125 0.338724 8 C pz
2018
137 0.267372 9 O pz 140 0.250475 9 O pz
2019
49 -0.242656 3 C py 34 0.242656 2 C py
2021
2021
Vector 60 Occ=0.000000D+00 E= 1.421394D-02 Symmetry=a1'
2022
MO Center= -2.7D-15, -2.2D-14, 7.9D-15, r^2= 1.0D+01
2022
MO Center= 4.2D-16, -1.5D-16, 2.6D-16, r^2= 1.0D+01
2023
2023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2024
2024
----- ------------ --------------- ----- ------------ ---------------
2025
2025
5 3.102177 1 Fe s 4 -0.682568 1 Fe s
2026
24 -0.358948 1 Fe dyy 21 -0.358948 1 Fe dxx
2027
44 -0.332726 3 C s 29 -0.332726 2 C s
2026
21 -0.358948 1 Fe dxx 24 -0.358948 1 Fe dyy
2027
29 -0.332726 2 C s 44 -0.332726 3 C s
2028
2028
26 -0.243827 1 Fe dzz 89 -0.239706 6 C s
2029
2029
104 -0.239706 7 C s 119 -0.239706 8 C s
2031
2031
Vector 61 Occ=0.000000D+00 E= 1.071522D-01 Symmetry=a2"
2032
MO Center= -3.6D-15, 1.1D-16, -3.7D-14, r^2= 1.0D+01
2032
MO Center= 5.0D-16, 1.3D-15, 7.9D-16, r^2= 1.0D+01
2033
2033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2034
2034
----- ------------ --------------- ----- ------------ ---------------
2035
50 1.496952 3 C pz 35 1.496952 2 C pz
2036
59 -0.992430 4 O s 74 0.992430 5 O s
2037
14 0.699756 1 Fe pz 110 0.434523 7 C pz
2038
125 0.434523 8 C pz 95 0.434523 6 C pz
2039
44 0.214123 3 C s 29 -0.214123 2 C s
2035
35 -1.496952 2 C pz 50 -1.496952 3 C pz
2036
74 -0.992430 5 O s 59 0.992430 4 O s
2037
14 -0.699756 1 Fe pz 125 -0.434523 8 C pz
2038
110 -0.434523 7 C pz 95 -0.434523 6 C pz
2039
29 0.214123 2 C s 44 -0.214123 3 C s
2041
2041
Vector 62 Occ=0.000000D+00 E= 1.294605D-01 Symmetry=e'
2042
MO Center= 8.7D-01, -4.3D-01, -1.5D-15, r^2= 9.4D+00
2042
MO Center= 9.7D-01, -1.2D-01, -1.5D-15, r^2= 9.4D+00
2043
2043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2044
2044
----- ------------ --------------- ----- ------------ ---------------
2045
124 1.398348 8 C py 164 1.208273 11 O s
2046
134 -1.077741 9 O s 94 1.001050 6 C py
2047
93 0.789292 6 C px 49 0.432971 3 C py
2048
34 0.432971 2 C py 119 -0.385214 8 C s
2049
89 0.343598 6 C s 109 0.286647 7 C py
2045
124 1.283597 8 C py 134 -1.192879 9 O s
2046
164 1.098460 11 O s 94 1.070208 6 C py
2047
93 0.911399 6 C px 49 0.414690 3 C py
2048
34 0.414690 2 C py 89 0.380306 6 C s
2049
119 -0.350204 8 C s 109 0.218833 7 C py
2051
2051
Vector 63 Occ=0.000000D+00 E= 1.294605D-01 Symmetry=e'
2052
MO Center= -8.7D-01, 4.3D-01, -1.2D-16, r^2= 9.4D+00
2052
MO Center= -9.7D-01, 1.2D-01, 3.1D-16, r^2= 9.4D+00
2053
2053
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2054
2054
----- ------------ --------------- ----- ------------ ---------------
2055
108 1.504050 7 C px 149 1.319831 10 O s
2056
93 0.789647 6 C px 134 -0.772959 9 O s
2057
124 -0.559911 8 C py 164 -0.546872 11 O s
2058
94 0.494390 6 C py 48 0.432971 3 C px
2059
33 0.432971 2 C px 104 -0.420780 7 C s
2055
108 1.496259 7 C px 149 1.322905 10 O s
2056
124 -0.788199 8 C py 164 -0.743222 11 O s
2057
93 0.644884 6 C px 134 -0.579683 9 O s
2058
123 0.431495 8 C px 104 -0.421760 7 C s
2059
109 -0.419857 7 C py 33 0.414690 2 C px
2061
2061
Vector 64 Occ=0.000000D+00 E= 1.586349D-01 Symmetry=a1'
2062
MO Center= 5.9D-15, 5.5D-16, 2.9D-14, r^2= 8.9D+00
2062
MO Center= 1.4D-14, -2.8D-15, -2.9D-15, r^2= 8.9D+00
2063
2063
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2064
2064
----- ------------ --------------- ----- ------------ ---------------
2065
26 -2.397000 1 Fe dzz 44 1.702132 3 C s
2066
29 1.702132 2 C s 104 -1.314936 7 C s
2067
119 -1.314936 8 C s 89 -1.314936 6 C s
2068
21 1.120440 1 Fe dxx 24 1.120440 1 Fe dyy
2069
35 -1.041609 2 C pz 50 1.041609 3 C pz
2065
26 2.397000 1 Fe dzz 29 -1.702132 2 C s
2066
44 -1.702132 3 C s 104 1.314936 7 C s
2067
119 1.314936 8 C s 89 1.314936 6 C s
2068
24 -1.120440 1 Fe dyy 21 -1.120440 1 Fe dxx
2069
50 -1.041609 3 C pz 35 1.041609 2 C pz
2071
2071
Vector 65 Occ=0.000000D+00 E= 2.022635D-01 Symmetry=e'
2072
MO Center= 4.4D-01, 5.4D-01, -6.3D-15, r^2= 6.5D+00
2072
MO Center= 1.6D-01, -6.7D-01, 9.9D-15, r^2= 6.5D+00
2073
2073
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2074
2074
----- ------------ --------------- ----- ------------ ---------------
2075
119 -1.892371 8 C s 104 1.782971 7 C s
2076
24 1.513727 1 Fe dyy 21 -1.513727 1 Fe dxx
2077
13 -1.260797 1 Fe py 12 1.137167 1 Fe px
2078
124 -0.807347 8 C py 108 0.754813 7 C px
2079
91 -0.404442 6 C py 90 0.404191 6 C px
2075
22 2.648770 1 Fe dxy 89 -1.856538 6 C s
2076
104 1.823233 7 C s 12 1.632926 1 Fe px
2077
108 0.826149 7 C px 24 0.737200 1 Fe dyy
2078
21 -0.737200 1 Fe dxx 93 0.663841 6 C px
2079
120 0.552958 8 C px 94 0.528966 6 C py
2081
2081
Vector 66 Occ=0.000000D+00 E= 2.022635D-01 Symmetry=e'
2082
MO Center= -4.4D-01, -5.4D-01, 3.8D-15, r^2= 6.5D+00
2082
MO Center= -1.6D-01, 6.7D-01, 2.2D-15, r^2= 6.5D+00
2083
2083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2084
2084
----- ------------ --------------- ----- ------------ ---------------
2085
22 3.027454 1 Fe dxy 89 -2.121960 6 C s
2086
12 1.260797 1 Fe px 104 1.155723 7 C s
2087
13 1.137167 1 Fe py 119 0.966237 8 C s
2088
93 0.688808 6 C px 94 0.674529 6 C py
2089
108 0.549752 7 C px 120 0.492143 8 C px
2085
119 -2.124517 8 C s 13 -1.632926 1 Fe py
2086
22 -1.474401 1 Fe dxy 21 -1.324385 1 Fe dxx
2087
24 1.324385 1 Fe dyy 104 1.091101 7 C s
2088
89 1.033416 6 C s 124 -0.931503 8 C py
2089
106 -0.475012 7 C py 12 0.465093 1 Fe px
2091
2091
Vector 67 Occ=0.000000D+00 E= 2.290398D-01 Symmetry=a1'
2092
MO Center= 7.3D-15, -1.2D-15, 7.4D-15, r^2= 9.7D+00
2092
MO Center= 1.1D-13, 1.4D-13, 3.6D-15, r^2= 9.7D+00
2093
2093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2094
2094
----- ------------ --------------- ----- ------------ ---------------
2095
104 0.985604 7 C s 119 0.985604 8 C s
2096
89 0.985604 6 C s 124 -0.919180 8 C py
2097
108 -0.919180 7 C px 164 -0.907358 11 O s
2098
134 -0.907358 9 O s 149 -0.907358 10 O s
2099
35 -0.756508 2 C pz 50 0.756508 3 C pz
2095
119 -0.985604 8 C s 104 -0.985604 7 C s
2096
89 -0.985604 6 C s 124 0.919180 8 C py
2097
108 0.919180 7 C px 164 0.907358 11 O s
2098
134 0.907358 9 O s 149 0.907358 10 O s
2099
35 0.756508 2 C pz 50 -0.756508 3 C pz
2101
2101
Vector 68 Occ=0.000000D+00 E= 2.432033D-01 Symmetry=e"
2102
MO Center= 2.3D-01, 9.9D-02, -1.3D-15, r^2= 7.4D+00
2102
MO Center= 6.9D-02, -2.4D-01, -2.3D-15, r^2= 7.4D+00
2103
2103
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2104
2104
----- ------------ --------------- ----- ------------ ---------------
2105
25 -4.679630 1 Fe dyz 23 -3.190853 1 Fe dxz
2106
95 1.853502 6 C pz 125 -1.230386 8 C pz
2107
34 1.172362 2 C py 49 -1.172362 3 C py
2108
33 0.799387 2 C px 48 -0.799387 3 C px
2109
110 -0.623116 7 C pz 92 -0.272053 6 C pz
2105
25 5.484292 1 Fe dyz 125 1.886290 8 C pz
2106
23 -1.415280 1 Fe dxz 34 -1.373950 2 C py
2107
49 1.373950 3 C py 95 -0.958254 6 C pz
2108
110 -0.928036 7 C pz 33 0.354563 2 C px
2109
48 -0.354563 3 C px 122 -0.276865 8 C pz
2111
2111
Vector 69 Occ=0.000000D+00 E= 2.432033D-01 Symmetry=e"
2112
MO Center= -2.3D-01, -9.9D-02, 1.7D-15, r^2= 7.4D+00
2112
MO Center= -6.9D-02, 2.4D-01, 9.6D-16, r^2= 7.4D+00
2113
2113
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2114
2114
----- ------------ --------------- ----- ------------ ---------------
2115
23 -4.679630 1 Fe dxz 25 3.190853 1 Fe dyz
2116
110 -1.780484 7 C pz 125 1.429876 8 C pz
2117
48 -1.172362 3 C px 33 1.172362 2 C px
2118
34 -0.799387 2 C py 49 0.799387 3 C py
2119
95 0.350608 6 C pz 107 0.261335 7 C pz
2115
23 -5.484292 1 Fe dxz 110 -1.642298 7 C pz
2116
95 1.624852 6 C pz 25 -1.415280 1 Fe dyz
2117
48 -1.373950 3 C px 33 1.373950 2 C px
2118
49 -0.354563 3 C py 34 0.354563 2 C py
2119
17 -0.269505 1 Fe dxz 107 0.241053 7 C pz
2121
2121
Vector 70 Occ=0.000000D+00 E= 2.633216D-01 Symmetry=a1'
2122
MO Center= -3.3D-14, -2.6D-14, 1.2D-16, r^2= 9.3D+00
2122
MO Center= 2.9D-14, -2.3D-14, -1.5D-14, r^2= 9.3D+00
2123
2123
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2124
2124
----- ------------ --------------- ----- ------------ ---------------
2125
5 -5.449947 1 Fe s 26 2.496617 1 Fe dzz
2126
24 1.929136 1 Fe dyy 21 1.929136 1 Fe dxx
2127
4 0.500501 1 Fe s 3 -0.352018 1 Fe s
2128
44 -0.344932 3 C s 29 -0.344932 2 C s
2129
59 0.305708 4 O s 74 0.305708 5 O s
2125
5 5.449947 1 Fe s 26 -2.496618 1 Fe dzz
2126
24 -1.929136 1 Fe dyy 21 -1.929136 1 Fe dxx
2127
4 -0.500501 1 Fe s 3 0.352018 1 Fe s
2128
29 0.344933 2 C s 44 0.344933 3 C s
2129
74 -0.305708 5 O s 59 -0.305708 4 O s
2131
2131
Vector 71 Occ=0.000000D+00 E= 2.738216D-01 Symmetry=e"
2132
MO Center= 7.1D-02, -9.6D-02, 1.3D-15, r^2= 6.5D+00
2132
MO Center= 7.2D-02, -9.5D-02, -1.2D-14, r^2= 6.5D+00
2133
2133
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2134
2134
----- ------------ --------------- ----- ------------ ---------------
2135
23 -1.305495 1 Fe dxz 30 0.533658 2 C px
2136
45 -0.533658 3 C px 33 -0.415762 2 C px
2137
48 0.415762 3 C px 107 -0.337913 7 C pz
2138
110 -0.273158 7 C pz 92 0.270824 6 C pz
2139
95 0.218926 6 C pz 155 0.199549 10 O pz
2135
23 1.306043 1 Fe dxz 45 0.533882 3 C px
2136
30 -0.533882 2 C px 48 -0.415936 3 C px
2137
33 0.415936 2 C px 107 0.338609 7 C pz
2138
110 0.273721 7 C pz 92 -0.269425 6 C pz
2139
95 -0.217795 6 C pz 155 -0.199960 10 O pz
2141
2141
Vector 72 Occ=0.000000D+00 E= 2.738216D-01 Symmetry=e"
2142
MO Center= -7.1D-02, 9.6D-02, 1.1D-15, r^2= 6.5D+00
2142
MO Center= -7.2D-02, 9.5D-02, 2.7D-16, r^2= 6.5D+00
2143
2143
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2144
2144
----- ------------ --------------- ----- ------------ ---------------
2145
25 1.305495 1 Fe dyz 31 -0.533658 2 C py
2146
46 0.533658 3 C py 34 0.415762 2 C py
2147
49 -0.415762 3 C py 122 0.351455 8 C pz
2148
125 0.284105 8 C pz 92 -0.233828 6 C pz
2149
170 -0.207546 11 O pz 95 -0.189019 6 C pz
2145
25 -1.306043 1 Fe dyz 31 0.533882 2 C py
2146
46 -0.533882 3 C py 34 -0.415936 2 C py
2147
49 0.415936 3 C py 122 -0.351048 8 C pz
2148
125 -0.283776 8 C pz 92 0.235439 6 C pz
2149
170 0.207306 11 O pz 95 0.190322 6 C pz
2151
2151
Vector 73 Occ=0.000000D+00 E= 3.091102D-01 Symmetry=a2"
2152
MO Center= 4.2D-15, -7.4D-15, -4.4D-13, r^2= 1.1D+01
2152
MO Center= 4.2D-15, 2.2D-16, 1.4D-13, r^2= 1.1D+01
2153
2153
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2154
2154
----- ------------ --------------- ----- ------------ ---------------
2155
14 -2.341570 1 Fe pz 50 -1.425371 3 C pz
2156
35 -1.425371 2 C pz 74 -0.804963 5 O s
2157
59 0.804963 4 O s 125 0.745669 8 C pz
2158
110 0.745669 7 C pz 95 0.745669 6 C pz
2159
29 0.653824 2 C s 44 -0.653824 3 C s
2155
14 -2.341570 1 Fe pz 35 -1.425371 2 C pz
2156
50 -1.425371 3 C pz 59 0.804963 4 O s
2157
74 -0.804963 5 O s 95 0.745669 6 C pz
2158
125 0.745669 8 C pz 110 0.745669 7 C pz
2159
44 -0.653824 3 C s 29 0.653824 2 C s
2161
2161
Vector 74 Occ=0.000000D+00 E= 3.115314D-01 Symmetry=e'
2162
MO Center= 3.3D-01, -3.8D-01, -7.2D-16, r^2= 8.6D+00
2162
MO Center= 4.5D-01, -2.3D-01, 2.5D-15, r^2= 8.6D+00
2163
2163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2164
2164
----- ------------ --------------- ----- ------------ ---------------
2165
22 -1.953387 1 Fe dxy 13 1.839730 1 Fe py
2166
93 1.206842 6 C px 124 1.103680 8 C py
2167
21 -1.047768 1 Fe dxx 24 1.047768 1 Fe dyy
2168
109 -0.988835 7 C py 164 0.914477 11 O s
2169
34 -0.765451 2 C py 49 -0.765451 3 C py
2165
22 -2.312351 1 Fe dxy 13 1.819097 1 Fe py
2166
93 1.200120 6 C px 109 -1.091389 7 C py
2167
124 0.977657 8 C py 164 0.858551 11 O s
2168
21 -0.845580 1 Fe dxx 24 0.845580 1 Fe dyy
2169
134 -0.757516 9 O s 34 -0.756866 2 C py
2171
2171
Vector 75 Occ=0.000000D+00 E= 3.115314D-01 Symmetry=e'
2172
MO Center= -3.3D-01, 3.8D-01, -1.4D-16, r^2= 8.6D+00
2172
MO Center= -4.5D-01, 2.3D-01, 5.0D-15, r^2= 8.6D+00
2173
2173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2174
2174
----- ------------ --------------- ----- ------------ ---------------
2175
22 2.095536 1 Fe dxy 12 -1.839730 1 Fe px
2176
94 -1.209385 6 C py 108 -1.061265 7 C px
2177
123 1.031249 8 C px 21 -0.976693 1 Fe dxx
2178
24 0.976693 1 Fe dyy 149 -0.897432 10 O s
2179
33 0.765451 2 C px 48 0.765451 3 C px
2175
12 1.819097 1 Fe px 22 -1.691161 1 Fe dxy
2176
94 1.189008 6 C py 108 1.163007 7 C px
2177
21 1.156175 1 Fe dxx 24 -1.156175 1 Fe dyy
2178
149 0.933036 10 O s 123 -0.906039 8 C px
2179
124 -0.763356 8 C py 33 -0.756866 2 C px
2181
2181
Vector 76 Occ=0.000000D+00 E= 3.406759D-01 Symmetry=a1'
2182
MO Center= -3.8D-14, -2.1D-14, 3.9D-13, r^2= 1.2D+01
2182
MO Center= 5.1D-14, 4.6D-14, -4.6D-14, r^2= 1.2D+01
2183
2183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2184
2184
----- ------------ --------------- ----- ------------ ---------------
2185
44 4.728028 3 C s 29 4.728028 2 C s
2185
29 4.728027 2 C s 44 4.728027 3 C s
2186
2186
26 -4.252645 1 Fe dzz 5 -1.552626 1 Fe s
2187
59 -1.539002 4 O s 74 -1.539002 5 O s
2188
21 1.184141 1 Fe dxx 24 1.184141 1 Fe dyy
2187
74 -1.539002 5 O s 59 -1.539002 4 O s
2188
24 1.184141 1 Fe dyy 21 1.184141 1 Fe dxx
2189
2189
65 0.908600 4 O pz 80 -0.908600 5 O pz
2191
2191
Vector 77 Occ=0.000000D+00 E= 3.485330D-01 Symmetry=a2'
2192
MO Center= 6.9D-15, 7.7D-15, -4.6D-29, r^2= 8.4D+00
2192
MO Center= 1.7D-13, 1.9D-13, 7.5D-18, r^2= 8.4D+00
2193
2193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2194
2194
----- ------------ --------------- ----- ------------ ---------------
2195
2195
109 0.811057 7 C py 123 -0.811057 8 C px
2196
93 0.593735 6 C px 94 -0.593735 6 C py
2197
120 0.417038 8 C px 106 -0.417038 7 C py
2196
94 -0.593735 6 C py 93 0.593735 6 C px
2197
106 -0.417038 7 C py 120 0.417038 8 C px
2198
2198
90 -0.305293 6 C px 91 0.305293 6 C py
2199
124 -0.217322 8 C py 108 0.217322 7 C px
2199
108 0.217322 7 C px 124 -0.217322 8 C py
2201
2201
Vector 78 Occ=0.000000D+00 E= 3.570499D-01 Symmetry=e'
2202
MO Center= -1.6D-01, -6.6D-01, -1.3D-17, r^2= 7.3D+00
2202
MO Center= 2.6D-01, -6.3D-01, 3.9D-15, r^2= 7.3D+00
2203
2203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2204
2204
----- ------------ --------------- ----- ------------ ---------------
2205
22 -3.148146 1 Fe dxy 123 -1.952049 8 C px
2206
109 -1.479493 7 C py 12 1.342605 1 Fe px
2207
94 0.774920 6 C py 13 0.747831 1 Fe py
2208
48 0.461964 3 C px 33 0.461964 2 C px
2209
24 -0.447857 1 Fe dyy 21 0.447857 1 Fe dxx
2205
22 2.727690 1 Fe dxy 123 1.963834 8 C px
2206
12 -1.506262 1 Fe px 94 -1.128093 6 C py
2207
109 1.009402 7 C py 21 -0.904549 1 Fe dxx
2208
24 0.904549 1 Fe dyy 124 0.561963 8 C py
2209
48 -0.518275 3 C px 33 -0.518275 2 C px
2211
2211
Vector 79 Occ=0.000000D+00 E= 3.570499D-01 Symmetry=e'
2212
MO Center= 1.6D-01, 6.6D-01, -8.7D-15, r^2= 7.3D+00
2212
MO Center= -2.6D-01, 6.3D-01, 7.0D-16, r^2= 7.3D+00
2213
2213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2214
2214
----- ------------ --------------- ----- ------------ ---------------
2215
21 -1.574073 1 Fe dxx 24 1.574073 1 Fe dyy
2216
93 1.499535 6 C px 13 1.342605 1 Fe py
2217
109 -1.318612 7 C py 94 -1.283898 6 C py
2218
22 -0.895715 1 Fe dxy 108 -0.754878 7 C px
2219
12 -0.747831 1 Fe px 124 0.651124 8 C py
2215
22 1.809098 1 Fe dxy 109 1.705505 7 C py
2216
13 -1.506262 1 Fe py 93 -1.423608 6 C px
2217
24 -1.363845 1 Fe dyy 21 1.363845 1 Fe dxx
2218
94 0.988080 6 C py 108 0.713888 7 C px
2219
49 -0.518275 3 C py 34 -0.518275 2 C py
2221
2221
Vector 80 Occ=0.000000D+00 E= 4.168269D-01 Symmetry=a2"
2222
MO Center= 5.4D-15, 3.9D-15, -4.4D-14, r^2= 5.8D+00
2222
MO Center= -7.5D-16, -1.7D-16, -6.1D-14, r^2= 5.8D+00
2223
2223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2224
2224
----- ------------ --------------- ----- ------------ ---------------
2225
2225
14 -4.574598 1 Fe pz 44 -3.432992 3 C s
2226
29 3.432992 2 C s 50 -1.789441 3 C pz
2227
35 -1.789441 2 C pz 65 0.566065 4 O pz
2228
80 0.566065 5 O pz 77 0.340187 5 O pz
2229
62 0.340187 4 O pz 11 -0.314537 1 Fe pz
2226
29 3.432992 2 C s 35 -1.789441 2 C pz
2227
50 -1.789441 3 C pz 80 0.566065 5 O pz
2228
65 0.566065 4 O pz 62 0.340187 4 O pz
2229
77 0.340187 5 O pz 11 -0.314537 1 Fe pz
2231
2231
Vector 81 Occ=0.000000D+00 E= 4.237929D-01 Symmetry=e'
2232
MO Center= 9.9D-03, 1.2D-01, -1.3D-13, r^2= 7.6D+00
2232
MO Center= -8.9D-02, 8.0D-02, -1.7D-14, r^2= 7.6D+00
2233
2233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2234
2234
----- ------------ --------------- ----- ------------ ---------------
2235
22 6.476419 1 Fe dxy 89 -4.983985 6 C s
2236
104 4.075604 7 C s 12 3.182077 1 Fe px
2237
123 2.028924 8 C px 13 1.473845 1 Fe py
2238
93 1.409085 6 C px 108 1.341068 7 C px
2239
21 -1.188081 1 Fe dxx 24 1.188081 1 Fe dyy
2235
104 5.162484 7 C s 22 4.747365 1 Fe dxy
2236
89 -3.653376 6 C s 12 3.505601 1 Fe px
2237
21 -2.502632 1 Fe dxx 24 2.502632 1 Fe dyy
2238
123 2.128101 8 C px 93 1.766559 6 C px
2239
119 -1.509108 8 C s 108 1.370309 7 C px
2241
2241
Vector 82 Occ=0.000000D+00 E= 4.237929D-01 Symmetry=e'
2242
MO Center= -9.9D-03, -1.2D-01, 4.6D-16, r^2= 7.6D+00
2242
MO Center= 8.9D-02, -8.0D-02, 3.6D-14, r^2= 7.6D+00
2243
2243
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2244
2244
----- ------------ --------------- ----- ------------ ---------------
2245
119 -5.230556 8 C s 104 3.401959 7 C s
2246
21 -3.238209 1 Fe dxx 24 3.238209 1 Fe dyy
2247
13 -3.182077 1 Fe py 22 -2.376162 1 Fe dxy
2248
109 -1.844983 7 C py 89 1.828597 6 C s
2249
94 -1.776966 6 C py 12 1.473845 1 Fe px
2245
119 5.089839 8 C s 22 5.005265 1 Fe dxy
2246
89 -3.851845 6 C s 13 3.505601 1 Fe py
2247
24 -2.373682 1 Fe dyy 21 2.373682 1 Fe dxx
2248
109 2.139670 7 C py 94 1.743420 6 C py
2249
124 1.381879 8 C py 104 -1.237994 7 C s
2251
2251
Vector 83 Occ=0.000000D+00 E= 4.319691D-01 Symmetry=e"
2252
MO Center= -2.5D-01, -2.5D-01, 2.9D-14, r^2= 9.1D+00
2252
MO Center= 7.7D-02, -3.4D-01, -4.4D-14, r^2= 9.1D+00
2253
2253
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2254
2254
----- ------------ --------------- ----- ------------ ---------------
2255
23 2.435289 1 Fe dxz 25 -2.410418 1 Fe dyz
2256
33 -1.311367 2 C px 48 1.311367 3 C px
2257
49 -1.297974 3 C py 34 1.297974 2 C py
2258
110 -0.421702 7 C pz 125 0.419210 8 C pz
2259
107 0.383626 7 C pz 122 -0.381359 8 C pz
2255
25 3.291523 1 Fe dyz 49 1.772436 3 C py
2256
34 -1.772436 2 C py 23 -0.952171 1 Fe dxz
2257
48 -0.512730 3 C px 33 0.512730 2 C px
2258
125 -0.485412 8 C pz 122 0.441583 8 C pz
2259
76 -0.269472 5 O py 61 0.269472 4 O py
2261
2261
Vector 84 Occ=0.000000D+00 E= 4.319691D-01 Symmetry=e"
2262
MO Center= 2.5D-01, 2.5D-01, 1.0D-13, r^2= 9.1D+00
2262
MO Center= -7.7D-02, 3.4D-01, 2.3D-14, r^2= 9.1D+00
2263
2263
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2264
2264
----- ------------ --------------- ----- ------------ ---------------
2265
25 2.435289 1 Fe dyz 23 2.410418 1 Fe dxz
2266
34 -1.311367 2 C py 49 1.311367 3 C py
2267
33 -1.297974 2 C px 48 1.297974 3 C px
2268
95 0.485501 6 C pz 92 -0.441664 6 C pz
2269
125 -0.244909 8 C pz 110 -0.240592 7 C pz
2265
23 -3.291523 1 Fe dxz 33 1.772436 2 C px
2266
48 -1.772436 3 C px 25 -0.952171 1 Fe dyz
2267
34 0.512730 2 C py 49 -0.512730 3 C py
2268
95 -0.425184 6 C pz 110 0.415575 7 C pz
2269
92 0.386793 6 C pz 107 -0.378051 7 C pz
2271
2271
Vector 85 Occ=0.000000D+00 E= 4.679919D-01 Symmetry=a1'
2272
MO Center= 1.7D-14, 5.1D-15, 5.0D-14, r^2= 1.1D+01
2272
MO Center= -4.2D-14, -4.4D-14, -7.7D-16, r^2= 1.1D+01
2273
2273
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2274
2274
----- ------------ --------------- ----- ------------ ---------------
2275
5 -3.474188 1 Fe s 4 2.051001 1 Fe s
2276
26 1.533956 1 Fe dzz 89 1.198138 6 C s
2277
119 1.198138 8 C s 104 1.198138 7 C s
2278
169 -0.825769 11 O py 153 -0.825769 10 O px
2279
21 0.645667 1 Fe dxx 24 0.645667 1 Fe dyy
2275
5 3.474188 1 Fe s 4 -2.051001 1 Fe s
2276
26 -1.533956 1 Fe dzz 119 -1.198138 8 C s
2277
104 -1.198138 7 C s 89 -1.198138 6 C s
2278
169 0.825769 11 O py 153 0.825769 10 O px
2279
21 -0.645667 1 Fe dxx 24 -0.645667 1 Fe dyy
2281
2281
Vector 86 Occ=0.000000D+00 E= 4.950602D-01 Symmetry=e'
2282
MO Center= 2.4D-01, 1.2D+00, 3.1D-16, r^2= 1.0D+01
2282
MO Center= -5.8D-01, -1.1D+00, 4.6D-16, r^2= 1.0D+01
2283
2283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2284
2284
----- ------------ --------------- ----- ------------ ---------------
2285
153 0.763308 10 O px 138 0.737531 9 O px
2286
22 0.715546 1 Fe dxy 139 0.690819 9 O py
2287
88 0.621828 6 C s 103 -0.473634 7 C s
2288
89 -0.392899 6 C s 104 0.299264 7 C s
2289
150 -0.272471 10 O px 135 -0.265751 9 O px
2285
169 0.936517 11 O py 153 -0.780631 10 O px
2286
118 -0.603872 8 C s 103 0.509264 7 C s
2287
119 0.381554 8 C s 21 0.369764 1 Fe dxx
2288
24 -0.369764 1 Fe dyy 104 -0.321776 7 C s
2289
166 -0.311054 11 O py 168 -0.294508 11 O px
2291
2291
Vector 87 Occ=0.000000D+00 E= 4.950602D-01 Symmetry=e'
2292
MO Center= -2.4D-01, -1.2D+00, 5.2D-17, r^2= 1.0D+01
2292
MO Center= 5.8D-01, 1.1D+00, 1.9D-15, r^2= 1.0D+01
2293
2293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2294
2294
----- ------------ --------------- ----- ------------ ---------------
2295
169 0.985527 11 O py 153 -0.675937 10 O px
2296
118 -0.632466 8 C s 103 0.444573 7 C s
2297
119 0.399621 8 C s 24 -0.357773 1 Fe dyy
2298
21 0.357773 1 Fe dxx 166 -0.330405 11 O py
2299
139 0.293092 9 O py 168 -0.291042 11 O px
2295
138 0.749871 9 O px 22 0.739528 1 Fe dxy
2296
139 0.726351 9 O py 153 0.655854 10 O px
2297
88 0.642669 6 C s 89 -0.406068 6 C s
2298
103 -0.403268 7 C s 169 0.403070 11 O py
2299
135 -0.262395 9 O px 134 -0.260455 9 O s
2301
2301
Vector 88 Occ=0.000000D+00 E= 5.008610D-01 Symmetry=a2"
2302
MO Center= -1.4D-16, -1.8D-16, -5.4D-16, r^2= 1.3D+01
2302
MO Center= -8.2D-16, -4.4D-16, -2.3D-14, r^2= 1.3D+01
2303
2303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2304
2304
----- ------------ --------------- ----- ------------ ---------------
2305
14 1.277666 1 Fe pz 80 -1.136777 5 O pz
2306
65 -1.136777 4 O pz 29 -0.987549 2 C s
2307
44 0.987549 3 C s 35 0.775395 2 C pz
2308
50 0.775395 3 C pz 28 -0.446839 2 C s
2309
43 0.446839 3 C s 59 0.307398 4 O s
2305
14 -1.277666 1 Fe pz 80 1.136777 5 O pz
2306
65 1.136777 4 O pz 44 -0.987549 3 C s
2307
29 0.987549 2 C s 35 -0.775395 2 C pz
2308
50 -0.775395 3 C pz 43 -0.446839 3 C s
2309
28 0.446839 2 C s 74 0.307398 5 O s
2506
2506
------------------------------------
2508
2508
Vector 19 Occ=2.000000D+00 E=-2.135969D+00 Symmetry=e'
2509
MO Center= 2.2D-03, -4.1D-04, 2.2D-18, r^2= 2.5D-01
2509
MO Center= -2.3D-03, 1.2D-04, 1.1D-20, r^2= 2.5D-01
2510
2510
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2511
2511
----- ------------ --------------- ----- ------------ ---------------
2512
10 -1.026661 1 Fe py 7 0.386784 1 Fe py
2512
9 1.004307 1 Fe px 10 -0.384456 1 Fe py
2515
2515
Vector 20 Occ=2.000000D+00 E=-1.070999D+00 Symmetry=a1'
2516
MO Center= -6.0D-19, -1.5D-18, -4.2D-16, r^2= 7.3D+00
2516
MO Center= -2.1D-16, -1.6D-16, 4.0D-12, r^2= 7.3D+00
2517
2517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2518
2518
----- ------------ --------------- ----- ------------ ---------------
2519
2519
58 -0.321622 4 O s 73 -0.321622 5 O s
2520
74 0.205703 5 O s 59 0.205703 4 O s
2520
59 0.205703 4 O s 74 0.205703 5 O s
2521
2521
28 0.165198 2 C s 43 0.165198 3 C s
2522
2522
32 0.164064 2 C pz 47 -0.164064 3 C pz
2523
2523
57 0.150274 4 O s 72 0.150274 5 O s
2525
2525
Vector 21 Occ=2.000000D+00 E=-1.070835D+00 Symmetry=a2"
2526
MO Center= -6.5D-19, -6.5D-19, -1.9D-16, r^2= 7.3D+00
2526
MO Center= -8.1D-19, -4.3D-19, -4.0D-12, r^2= 7.3D+00
2527
2527
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2528
2528
----- ------------ --------------- ----- ------------ ---------------
2529
58 0.324940 4 O s 73 -0.324940 5 O s
2529
73 -0.324940 5 O s 58 0.324940 4 O s
2530
2530
74 0.194776 5 O s 59 -0.194776 4 O s
2531
28 -0.166998 2 C s 43 0.166998 3 C s
2532
32 -0.164545 2 C pz 47 -0.164545 3 C pz
2531
43 0.166998 3 C s 28 -0.166998 2 C s
2532
47 -0.164545 3 C pz 32 -0.164545 2 C pz
2533
2533
72 0.150424 5 O s 57 -0.150424 4 O s
2535
2535
Vector 22 Occ=2.000000D+00 E=-1.059599D+00 Symmetry=a1'
2536
MO Center= -2.6D-11, -2.8D-11, -5.8D-18, r^2= 7.4D+00
2536
MO Center= -2.1D-11, -2.8D-11, -2.2D-18, r^2= 7.4D+00
2537
2537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2538
2538
----- ------------ --------------- ----- ------------ ---------------
2539
163 -0.264823 11 O s 148 -0.264823 10 O s
2540
133 -0.264823 9 O s 164 0.156178 11 O s
2541
149 0.156178 10 O s 134 0.156178 9 O s
2539
163 0.264823 11 O s 148 0.264823 10 O s
2540
133 0.264823 9 O s 164 -0.156178 11 O s
2541
149 -0.156178 10 O s 134 -0.156178 9 O s
2543
2543
Vector 23 Occ=2.000000D+00 E=-1.059552D+00 Symmetry=e'
2544
MO Center= 1.6D-01, -1.3D+00, -3.8D-17, r^2= 5.7D+00
2544
MO Center= -7.6D-01, 1.1D+00, 1.9D-17, r^2= 5.7D+00
2545
2545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2546
2546
----- ------------ --------------- ----- ------------ ---------------
2547
163 0.372581 11 O s 164 -0.236952 11 O s
2548
148 -0.208913 10 O s 118 -0.191164 8 C s
2549
121 0.183414 8 C py 162 -0.173870 11 O s
2550
133 -0.163669 9 O s 166 -0.160782 11 O py
2547
148 0.350846 10 O s 133 -0.286350 9 O s
2548
149 -0.223129 10 O s 134 0.182111 9 O s
2549
103 -0.180012 7 C s 105 0.172668 7 C px
2550
147 -0.163726 10 O s 150 -0.151382 10 O px
2552
2552
Vector 24 Occ=2.000000D+00 E=-1.059552D+00 Symmetry=e'
2553
MO Center= -1.6D-01, 1.3D+00, 5.4D-17, r^2= 5.7D+00
2553
MO Center= 7.6D-01, -1.1D+00, -5.1D-17, r^2= 5.7D+00
2554
2554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2555
2555
----- ------------ --------------- ----- ------------ ---------------
2556
133 -0.335726 9 O s 148 0.309604 10 O s
2557
134 0.213513 9 O s 149 -0.196900 10 O s
2558
88 0.172254 6 C s 103 -0.158852 7 C s
2559
132 0.156670 9 O s 105 0.152342 7 C px
2556
163 -0.367885 11 O s 133 0.239797 9 O s
2557
164 0.233966 11 O s 118 0.188755 8 C s
2558
121 -0.181075 8 C py 162 0.171678 11 O s
2559
166 0.158743 11 O py 134 -0.152505 9 O s
2561
2561
Vector 25 Occ=2.000000D+00 E=-5.712088D-01 Symmetry=a1'
2562
MO Center= -5.8D-16, 2.8D-16, 6.3D-17, r^2= 4.8D+00
2562
MO Center= 4.0D-15, -7.4D-16, 2.5D-15, r^2= 4.8D+00
2563
2563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2564
2564
----- ------------ --------------- ----- ------------ ---------------
2565
3 -0.262586 1 Fe s 28 -0.221387 2 C s
2566
43 -0.221387 3 C s 29 -0.209059 2 C s
2567
44 -0.209059 3 C s 59 0.153056 4 O s
2565
3 0.262586 1 Fe s 28 0.221387 2 C s
2566
43 0.221387 3 C s 29 0.209059 2 C s
2567
44 0.209059 3 C s 74 -0.153056 5 O s
2570
2570
Vector 26 Occ=2.000000D+00 E=-5.295094D-01 Symmetry=a2"
2571
MO Center= 5.8D-17, 3.1D-17, 5.3D-15, r^2= 8.1D+00
2571
MO Center= -7.2D-17, -1.0D-16, -1.1D-14, r^2= 8.1D+00
2572
2572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2573
2573
----- ------------ --------------- ----- ------------ ---------------
2574
62 -0.316182 4 O pz 77 -0.316182 5 O pz
2575
28 0.270999 2 C s 43 -0.270999 3 C s
2576
59 -0.253398 4 O s 74 0.253398 5 O s
2577
58 0.203182 4 O s 73 -0.203182 5 O s
2578
44 -0.171307 3 C s 29 0.171307 2 C s
2574
77 0.316182 5 O pz 62 0.316182 4 O pz
2575
28 -0.270999 2 C s 43 0.270999 3 C s
2576
74 -0.253398 5 O s 59 0.253398 4 O s
2577
58 -0.203182 4 O s 73 0.203182 5 O s
2578
44 0.171307 3 C s 29 -0.171307 2 C s
2580
2580
Vector 27 Occ=2.000000D+00 E=-5.200903D-01 Symmetry=e'
2581
MO Center= -1.2D+00, -3.1D-01, -1.1D-18, r^2= 6.4D+00
2581
MO Center= 1.2D+00, 3.8D-01, 3.4D-18, r^2= 6.4D+00
2582
2582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2583
2583
----- ------------ --------------- ----- ------------ ---------------
2584
150 -0.339977 10 O px 103 -0.308165 7 C s
2585
149 0.261121 10 O s 166 0.246012 11 O py
2586
148 -0.226005 10 O s 118 0.222780 8 C s
2587
164 -0.188770 11 O s 104 -0.163975 7 C s
2584
88 -0.308874 6 C s 134 0.261722 9 O s
2585
135 0.249662 9 O px 136 0.249082 9 O py
2586
166 0.243090 11 O py 133 -0.226525 9 O s
2587
118 0.220704 8 C s 16 0.190376 1 Fe dxy
2588
164 -0.187011 11 O s 89 -0.164352 6 C s
2590
2590
Vector 28 Occ=2.000000D+00 E=-5.200903D-01 Symmetry=e'
2591
MO Center= 1.2D+00, 3.1D-01, 1.6D-15, r^2= 6.4D+00
2591
MO Center= -1.2D+00, -3.8D-01, 1.8D-16, r^2= 6.4D+00
2592
2592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2593
2593
----- ------------ --------------- ----- ------------ ---------------
2594
88 -0.306541 6 C s 134 0.259745 9 O s
2595
166 0.250282 11 O py 135 0.247812 9 O px
2596
136 0.247165 9 O py 118 0.227217 8 C s
2597
133 -0.224814 9 O s 164 -0.192530 11 O s
2598
16 0.188939 1 Fe dxy 163 0.166638 11 O s
2594
150 -0.337327 10 O px 103 -0.305752 7 C s
2595
149 0.259076 10 O s 166 0.253121 11 O py
2596
118 0.229233 8 C s 148 -0.224235 10 O s
2597
164 -0.194239 11 O s 163 0.168118 11 O s
2600
2600
Vector 29 Occ=2.000000D+00 E=-5.163486D-01 Symmetry=a1'
2601
MO Center= -1.8D-14, -3.2D-14, -6.4D-15, r^2= 8.5D+00
2601
MO Center= -4.1D-14, 2.3D-14, 8.5D-15, r^2= 8.5D+00
2602
2602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2603
2603
----- ------------ --------------- ----- ------------ ---------------
2604
77 0.237547 5 O pz 62 -0.237547 4 O pz
2605
166 -0.196070 11 O py 150 -0.196070 10 O px
2606
44 0.179261 3 C s 29 0.179261 2 C s
2607
74 -0.178179 5 O s 59 -0.178179 4 O s
2608
118 -0.167518 8 C s 103 -0.167518 7 C s
2604
62 0.237547 4 O pz 77 -0.237547 5 O pz
2605
150 0.196070 10 O px 166 0.196070 11 O py
2606
29 -0.179261 2 C s 44 -0.179261 3 C s
2607
59 0.178179 4 O s 74 0.178179 5 O s
2608
103 0.167518 7 C s 88 0.167518 6 C s
2610
2610
Vector 30 Occ=2.000000D+00 E=-4.639116D-01 Symmetry=a1'
2611
MO Center= -4.6D-16, -1.1D-15, 1.1D-15, r^2= 7.8D+00
2611
MO Center= -2.8D-15, -2.0D-15, 7.4D-15, r^2= 7.8D+00
2612
2612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2613
2613
----- ------------ --------------- ----- ------------ ---------------
2614
2614
62 -0.309922 4 O pz 77 0.309922 5 O pz
2615
2615
32 0.256439 2 C pz 47 -0.256439 3 C pz
2616
150 0.202003 10 O px 166 0.202003 11 O py
2617
3 -0.190345 1 Fe s 59 -0.151066 4 O s
2616
166 0.202003 11 O py 150 0.202003 10 O px
2617
3 -0.190345 1 Fe s 74 -0.151066 5 O s
2620
2620
Vector 31 Occ=2.000000D+00 E=-4.475829D-01 Symmetry=e"
2621
MO Center= 3.4D-01, 1.8D-01, -2.3D-16, r^2= 6.6D+00
2621
MO Center= 1.6D-01, -3.5D-01, -2.3D-13, r^2= 6.6D+00
2622
2622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2623
2623
----- ------------ --------------- ----- ------------ ---------------
2624
76 0.262147 5 O py 61 -0.262147 4 O py
2625
137 -0.249518 9 O pz 19 0.248858 1 Fe dyz
2626
92 -0.207927 6 C pz 46 0.204929 3 C py
2627
31 -0.204929 2 C py 75 0.191715 5 O px
2628
60 -0.191715 4 O px 17 0.181996 1 Fe dxz
2624
76 0.319429 5 O py 61 -0.319429 4 O py
2625
19 0.303236 1 Fe dyz 167 0.251693 11 O pz
2626
46 0.249708 3 C py 31 -0.249708 2 C py
2630
2629
Vector 32 Occ=2.000000D+00 E=-4.475829D-01 Symmetry=e"
2631
MO Center= -3.4D-01, -1.8D-01, -7.4D-14, r^2= 6.6D+00
2630
MO Center= -1.6D-01, 3.5D-01, 1.1D-14, r^2= 6.6D+00
2632
2631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2633
2632
----- ------------ --------------- ----- ------------ ---------------
2634
75 -0.262147 5 O px 60 0.262147 4 O px
2635
17 -0.248858 1 Fe dxz 152 -0.235450 10 O pz
2636
45 -0.204929 3 C px 30 0.204929 2 C px
2637
167 0.196728 11 O pz 107 -0.196204 7 C pz
2638
61 -0.191715 4 O py 76 0.191715 5 O py
2633
60 0.319429 4 O px 75 -0.319429 5 O px
2634
17 -0.303236 1 Fe dxz 30 0.249708 2 C px
2635
45 -0.249708 3 C px 152 -0.228086 10 O pz
2636
137 0.207860 9 O pz 107 -0.190067 7 C pz
2640
2639
Vector 33 Occ=2.000000D+00 E=-4.399385D-01 Symmetry=e'
2641
MO Center= 1.2D-01, -1.4D-01, -4.7D-14, r^2= 7.2D+00
2640
MO Center= 1.6D-01, -9.0D-02, 2.2D-13, r^2= 7.2D+00
2642
2641
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2643
2642
----- ------------ --------------- ----- ------------ ---------------
2644
76 -0.368219 5 O py 61 -0.368219 4 O py
2645
46 -0.263842 3 C py 31 -0.263842 2 C py
2646
166 -0.190182 11 O py 121 0.161691 8 C py
2643
61 -0.364931 4 O py 76 -0.364931 5 O py
2644
31 -0.261486 2 C py 46 -0.261486 3 C py
2645
166 -0.183422 11 O py 121 0.150161 8 C py
2648
2647
Vector 34 Occ=2.000000D+00 E=-4.399385D-01 Symmetry=e'
2649
MO Center= -1.2D-01, 1.4D-01, 1.3D-13, r^2= 7.2D+00
2648
MO Center= -1.6D-01, 9.0D-02, -1.5D-14, r^2= 7.2D+00
2650
2649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2651
2650
----- ------------ --------------- ----- ------------ ---------------
2652
60 0.368219 4 O px 75 0.368219 5 O px
2653
30 0.263842 2 C px 45 0.263842 3 C px
2654
150 0.188156 10 O px 105 -0.157655 7 C px
2651
75 -0.364931 5 O px 60 -0.364931 4 O px
2652
45 -0.261486 3 C px 30 -0.261486 2 C px
2653
150 -0.191537 10 O px 105 0.166333 7 C px
2656
2655
Vector 35 Occ=2.000000D+00 E=-4.389616D-01 Symmetry=a2"
2657
MO Center= -8.5D-14, 5.0D-14, 1.5D-15, r^2= 6.9D+00
2656
MO Center= 3.8D-14, -2.3D-13, -1.5D-15, r^2= 6.9D+00
2658
2657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2659
2658
----- ------------ --------------- ----- ------------ ---------------
2660
152 0.264660 10 O pz 137 0.264660 9 O pz
2661
167 0.264660 11 O pz 62 0.218007 4 O pz
2662
77 0.218007 5 O pz 32 -0.207049 2 C pz
2663
47 -0.207049 3 C pz 107 0.203153 7 C pz
2664
92 0.203153 6 C pz 122 0.203153 8 C pz
2659
167 0.264660 11 O pz 152 0.264660 10 O pz
2660
137 0.264660 9 O pz 77 0.218007 5 O pz
2661
62 0.218007 4 O pz 32 -0.207049 2 C pz
2662
47 -0.207049 3 C pz 122 0.203153 8 C pz
2663
107 0.203153 7 C pz 92 0.203153 6 C pz
2666
2665
Vector 36 Occ=2.000000D+00 E=-4.244218D-01 Symmetry=e'
2667
MO Center= -1.1D+00, -9.2D-02, 6.8D-16, r^2= 6.0D+00
2666
MO Center= 8.2D-01, 7.4D-01, -2.1D-15, r^2= 6.0D+00
2668
2667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2669
2668
----- ------------ --------------- ----- ------------ ---------------
2670
151 -0.455656 10 O py 165 -0.309886 11 O px
2671
106 -0.308661 7 C py 16 -0.263798 1 Fe dxy
2672
120 -0.185131 8 C px 154 -0.171102 10 O py
2669
136 0.337330 9 O py 135 -0.334431 9 O px
2670
90 -0.234059 6 C px 91 0.230629 6 C py
2671
165 -0.222468 11 O px 151 0.201176 10 O py
2672
120 -0.186371 8 C px 106 0.172637 7 C py
2675
2674
Vector 37 Occ=2.000000D+00 E=-4.244218D-01 Symmetry=e'
2676
MO Center= 1.1D+00, 9.2D-02, 5.2D-15, r^2= 6.0D+00
2675
MO Center= -8.2D-01, -7.4D-01, 2.8D-15, r^2= 6.0D+00
2677
2676
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2678
2677
----- ------------ --------------- ----- ------------ ---------------
2679
165 0.339182 11 O px 136 -0.334585 9 O py
2680
135 0.296401 9 O px 120 0.259052 8 C px
2681
90 0.240830 6 C px 91 -0.195652 6 C py
2678
151 -0.413039 10 O py 165 -0.401972 11 O px
2679
16 -0.280845 1 Fe dxy 106 -0.267540 7 C py
2680
120 -0.258161 8 C px 154 -0.154542 10 O py
2681
168 -0.150301 11 O px
2683
2683
Vector 38 Occ=2.000000D+00 E=-4.175923D-01 Symmetry=a2'
2684
MO Center= -2.1D-15, 8.8D-14, 1.8D-16, r^2= 7.8D+00
2684
MO Center= 9.4D-14, 9.9D-14, 8.7D-30, r^2= 7.8D+00
2685
2685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2686
2686
----- ------------ --------------- ----- ------------ ---------------
2687
2687
151 -0.352184 10 O py 165 0.352184 11 O px
2690
2690
90 -0.164267 6 C px 91 0.164267 6 C py
2692
2692
Vector 39 Occ=2.000000D+00 E=-4.174178D-01 Symmetry=a1'
2693
MO Center= -1.5D-16, 7.5D-16, -9.6D-16, r^2= 3.7D+00
2693
MO Center= 3.1D-15, 1.1D-14, -3.1D-15, r^2= 3.7D+00
2694
2694
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2695
2695
----- ------------ --------------- ----- ------------ ---------------
2696
20 -0.481476 1 Fe dzz 15 0.242865 1 Fe dxx
2697
18 0.242865 1 Fe dyy 105 -0.216905 7 C px
2698
121 -0.216905 8 C py 47 0.192840 3 C pz
2699
32 -0.192840 2 C pz 166 0.179885 11 O py
2700
150 0.179885 10 O px 91 0.158786 6 C py
2696
20 0.481476 1 Fe dzz 15 -0.242865 1 Fe dxx
2697
18 -0.242865 1 Fe dyy 105 0.216905 7 C px
2698
121 0.216905 8 C py 47 -0.192840 3 C pz
2699
32 0.192840 2 C pz 150 -0.179885 10 O px
2700
166 -0.179885 11 O py 90 -0.158786 6 C px
2702
2702
Vector 40 Occ=2.000000D+00 E=-4.170093D-01 Symmetry=e"
2703
MO Center= -7.4D-01, -4.7D-01, -2.1D-15, r^2= 7.2D+00
2703
MO Center= -8.2D-01, 3.3D-01, 1.2D-14, r^2= 7.2D+00
2704
2704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2705
2705
----- ------------ --------------- ----- ------------ ---------------
2706
152 -0.389857 10 O pz 167 0.343462 11 O pz
2707
107 -0.241352 7 C pz 75 0.212953 5 O px
2708
60 -0.212953 4 O px 122 0.212630 8 C pz
2709
76 -0.170891 5 O py 61 0.170891 4 O py
2706
152 0.425124 10 O pz 60 0.267559 4 O px
2707
75 -0.267559 5 O px 107 0.263185 7 C pz
2708
137 -0.235058 9 O pz 167 -0.190066 11 O pz
2709
155 0.157153 10 O pz 30 0.150860 2 C px
2711
2712
Vector 41 Occ=2.000000D+00 E=-4.170093D-01 Symmetry=e"
2712
MO Center= 7.4D-01, 4.7D-01, 8.9D-16, r^2= 7.2D+00
2713
MO Center= 8.2D-01, -3.3D-01, 3.6D-15, r^2= 7.2D+00
2713
2714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2714
2715
----- ------------ --------------- ----- ------------ ---------------
2715
137 0.423382 9 O pz 92 0.262106 6 C pz
2716
167 -0.251870 11 O pz 61 -0.212953 4 O py
2717
76 0.212953 5 O py 152 -0.171512 10 O pz
2718
60 -0.170891 4 O px 75 0.170891 5 O px
2719
140 0.156509 9 O pz 122 -0.155927 8 C pz
2716
167 -0.381156 11 O pz 137 0.355180 9 O pz
2717
61 -0.267559 4 O py 76 0.267559 5 O py
2718
122 -0.235965 8 C pz 92 0.219884 6 C pz
2719
31 -0.150860 2 C py 46 0.150860 3 C py
2721
2721
Vector 42 Occ=2.000000D+00 E=-4.004554D-01 Symmetry=e'
2722
MO Center= 2.8D-01, 4.5D-01, -6.9D-16, r^2= 5.0D+00
2722
MO Center= -5.0D-01, 1.5D-01, 1.2D-14, r^2= 5.0D+00
2723
2723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2724
2724
----- ------------ --------------- ----- ------------ ---------------
2725
16 0.501196 1 Fe dxy 91 0.251827 6 C py
2726
90 0.244250 6 C px 135 -0.202373 9 O px
2727
105 0.193454 7 C px 75 0.188331 5 O px
2728
60 0.188331 4 O px 136 -0.185242 9 O py
2729
150 -0.180785 10 O px 88 -0.177489 6 C s
2725
105 -0.340915 7 C px 150 0.266773 10 O px
2726
16 -0.256912 1 Fe dxy 60 -0.232882 4 O px
2727
75 -0.232882 5 O px 18 -0.217096 1 Fe dyy
2728
15 0.217096 1 Fe dxx 103 -0.178651 7 C s
2729
121 0.177929 8 C py 135 0.163802 9 O px
2731
2731
Vector 43 Occ=2.000000D+00 E=-4.004554D-01 Symmetry=e'
2732
MO Center= -2.8D-01, -4.5D-01, -9.9D-15, r^2= 5.0D+00
2732
MO Center= 5.0D-01, -1.5D-01, -2.6D-15, r^2= 5.0D+00
2733
2733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2734
2734
----- ------------ --------------- ----- ------------ ---------------
2735
121 0.317758 8 C py 105 -0.281154 7 C px
2736
15 0.250598 1 Fe dxx 18 -0.250598 1 Fe dyy
2737
166 -0.233614 11 O py 150 0.197706 10 O px
2738
76 0.188331 5 O py 61 0.188331 4 O py
2735
16 -0.434192 1 Fe dxy 121 -0.291227 8 C py
2736
166 0.245655 11 O py 76 -0.232882 5 O py
2737
61 -0.232882 4 O py 90 -0.231749 6 C px
2738
136 0.206037 9 O py 91 -0.198008 6 C py
2739
118 -0.155672 8 C s 88 0.153761 6 C s
2741
2741
Vector 44 Occ=2.000000D+00 E=-3.862103D-01 Symmetry=a2"
2742
MO Center= -4.5D-15, 2.5D-16, 1.8D-16, r^2= 5.9D+00
2742
MO Center= 2.7D-16, -7.1D-15, -4.4D-16, r^2= 5.9D+00
2743
2743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2744
2744
----- ------------ --------------- ----- ------------ ---------------
2745
32 0.300538 2 C pz 47 0.300538 3 C pz
2746
152 0.255370 10 O pz 167 0.255370 11 O pz
2745
47 0.300538 3 C pz 32 0.300538 2 C pz
2746
167 0.255370 11 O pz 152 0.255370 10 O pz
2747
2747
137 0.255370 9 O pz 14 -0.234710 1 Fe pz
2748
62 -0.221499 4 O pz 77 -0.221499 5 O pz
2748
77 -0.221499 5 O pz 62 -0.221499 4 O pz
2749
2749
11 -0.174347 1 Fe pz 28 -0.172837 2 C s
2751
2751
Vector 45 Occ=2.000000D+00 E=-2.811404D-01 Symmetry=e"
2752
MO Center= -1.2D-01, 7.6D-02, -1.6D-14, r^2= 2.5D+00
2752
MO Center= 2.0D-02, -1.4D-01, -2.1D-15, r^2= 2.5D+00
2753
2753
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2754
2754
----- ------------ --------------- ----- ------------ ---------------
2755
17 1.374755 1 Fe dxz 23 -0.380825 1 Fe dxz
2756
75 -0.196376 5 O px 60 0.196376 4 O px
2757
152 -0.192044 10 O pz 19 -0.154924 1 Fe dyz
2755
19 1.312650 1 Fe dyz 17 -0.436922 1 Fe dxz
2756
25 -0.363622 1 Fe dyz 167 -0.193868 11 O pz
2757
76 -0.187505 5 O py 61 0.187505 4 O py
2759
2759
Vector 46 Occ=2.000000D+00 E=-2.811404D-01 Symmetry=e"
2760
MO Center= 1.2D-01, -7.6D-02, -1.1D-15, r^2= 2.5D+00
2760
MO Center= -2.0D-02, 1.4D-01, -3.1D-15, r^2= 2.5D+00
2761
2761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2762
2762
----- ------------ --------------- ----- ------------ ---------------
2763
19 -1.374755 1 Fe dyz 25 0.380825 1 Fe dyz
2764
76 0.196376 5 O py 61 -0.196376 4 O py
2765
167 0.180786 11 O pz 17 -0.154924 1 Fe dxz
2766
137 -0.151844 9 O pz
2763
17 1.312650 1 Fe dxz 19 0.436922 1 Fe dyz
2764
23 -0.363622 1 Fe dxz 75 -0.187505 5 O px
2765
60 0.187505 4 O px 137 0.173671 9 O pz
2766
152 -0.162118 10 O pz
2768
2768
Vector 47 Occ=2.000000D+00 E=-2.257909D-01 Symmetry=e'
2769
MO Center= -2.9D-01, 2.6D-01, -1.1D-17, r^2= 2.8D+00
2769
MO Center= -1.6D-01, 3.5D-01, -1.7D-15, r^2= 2.8D+00
2770
2770
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2771
2771
----- ------------ --------------- ----- ------------ ---------------
2772
16 0.863279 1 Fe dxy 15 0.410222 1 Fe dxx
2773
18 -0.410222 1 Fe dyy 13 0.380938 1 Fe py
2774
151 -0.231972 10 O py 135 0.163355 9 O px
2772
16 0.680590 1 Fe dxy 18 -0.488666 1 Fe dyy
2773
15 0.488666 1 Fe dxx 13 0.375101 1 Fe py
2774
151 -0.211755 10 O py 135 0.178262 9 O px
2777
2776
Vector 48 Occ=2.000000D+00 E=-2.257909D-01 Symmetry=e'
2778
MO Center= 2.9D-01, -2.6D-01, 1.5D-14, r^2= 2.8D+00
2779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2780
----- ------------ --------------- ----- ------------ ---------------
2781
16 -0.820445 1 Fe dxy 15 0.431640 1 Fe dxx
2782
18 -0.431640 1 Fe dyy 12 -0.380938 1 Fe px
2783
165 0.227760 11 O px 136 -0.167756 9 O py
2784
120 -0.156653 8 C px
2786
Vector 49 Occ=0.000000D+00 E=-8.664851D-02 Symmetry=e"
2787
MO Center= 4.0D-01, -4.4D-02, -1.7D-13, r^2= 4.4D+00
2788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2789
----- ------------ --------------- ----- ------------ ---------------
2790
19 0.926435 1 Fe dyz 17 0.324343 1 Fe dxz
2791
92 0.292868 6 C pz 46 -0.273839 3 C py
2792
31 0.273839 2 C py 122 -0.268525 8 C pz
2793
137 -0.235545 9 O pz 167 0.215967 11 O pz
2794
76 0.215564 5 O py 61 -0.215564 4 O py
2796
Vector 50 Occ=0.000000D+00 E=-8.664851D-02 Symmetry=e"
2797
MO Center= -4.0D-01, 4.4D-02, 6.1D-14, r^2= 4.4D+00
2798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2799
----- ------------ --------------- ----- ------------ ---------------
2800
17 0.926435 1 Fe dxz 19 -0.324343 1 Fe dyz
2801
107 -0.324121 7 C pz 30 0.273839 2 C px
2802
45 -0.273839 3 C px 152 0.260680 10 O pz
2803
60 -0.215564 4 O px 75 0.215564 5 O px
2804
110 -0.212584 7 C pz 155 0.185005 10 O pz
2777
MO Center= 1.6D-01, -3.5D-01, -1.7D-16, r^2= 2.8D+00
2778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2779
----- ------------ --------------- ----- ------------ ---------------
2780
16 0.977332 1 Fe dxy 12 0.375101 1 Fe px
2781
15 -0.340295 1 Fe dxx 18 0.340295 1 Fe dyy
2782
165 -0.240933 11 O px 120 0.166704 8 C px
2784
Vector 49 Occ=0.000000D+00 E=-8.664850D-02 Symmetry=e"
2785
MO Center= -3.7D-01, -1.5D-01, 1.4D-16, r^2= 4.4D+00
2786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2787
----- ------------ --------------- ----- ------------ ---------------
2788
17 -0.814419 1 Fe dxz 19 0.547906 1 Fe dyz
2789
107 0.307453 7 C pz 152 -0.247275 10 O pz
2790
122 -0.245049 8 C pz 30 -0.240729 2 C px
2791
45 0.240729 3 C px 110 0.201652 7 C pz
2792
167 0.197085 11 O pz 75 -0.189500 5 O px
2794
Vector 50 Occ=0.000000D+00 E=-8.664850D-02 Symmetry=e"
2795
MO Center= 3.7D-01, 1.5D-01, -4.7D-15, r^2= 4.4D+00
2796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2797
----- ------------ --------------- ----- ------------ ---------------
2798
19 -0.814419 1 Fe dyz 17 -0.547906 1 Fe dxz
2799
92 -0.318987 6 C pz 137 0.256551 9 O pz
2800
46 0.240729 3 C py 31 -0.240729 2 C py
2801
122 0.213537 8 C pz 95 -0.209217 6 C pz
2802
76 -0.189500 5 O py 61 0.189500 4 O py
2806
2804
Vector 51 Occ=0.000000D+00 E=-7.721699D-02 Symmetry=e'
2807
MO Center= 4.0D-02, 2.7D-02, -3.0D-14, r^2= 5.2D+00
2805
MO Center= -4.6D-02, 1.6D-02, -1.2D-15, r^2= 5.2D+00
2808
2806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2809
2807
----- ------------ --------------- ----- ------------ ---------------
2810
16 -0.455619 1 Fe dxy 89 -0.454626 6 C s
2811
31 0.387591 2 C py 46 0.387591 3 C py
2812
45 0.320239 3 C px 30 0.320239 2 C px
2813
22 0.289420 1 Fe dxy 119 0.264776 8 C s
2814
61 -0.256154 4 O py 76 -0.256154 5 O py
2808
30 -0.489802 2 C px 45 -0.489802 3 C px
2809
104 -0.456412 7 C s 75 0.323704 5 O px
2810
60 0.323704 4 O px 48 -0.308251 3 C px
2811
33 -0.308251 2 C px 78 0.248657 5 O px
2812
63 0.248657 4 O px 16 0.242243 1 Fe dxy
2816
2814
Vector 52 Occ=0.000000D+00 E=-7.721699D-02 Symmetry=e'
2817
MO Center= -4.0D-02, -2.7D-02, 1.4D-13, r^2= 5.2D+00
2815
MO Center= 4.6D-02, -1.6D-02, 5.0D-15, r^2= 5.2D+00
2818
2816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2819
2817
----- ------------ --------------- ----- ------------ ---------------
2820
104 -0.415347 7 C s 45 -0.387591 3 C px
2821
30 -0.387591 2 C px 119 0.372088 8 C s
2822
31 0.320239 2 C py 46 0.320239 3 C py
2823
75 0.256154 5 O px 60 0.256154 4 O px
2824
48 -0.243926 3 C px 33 -0.243926 2 C px
2818
31 0.489802 2 C py 46 0.489802 3 C py
2819
119 0.403064 8 C s 16 -0.388312 1 Fe dxy
2820
89 -0.387465 6 C s 61 -0.323704 4 O py
2821
76 -0.323704 5 O py 34 0.308251 2 C py
2822
49 0.308251 3 C py 64 -0.248657 4 O py
2826
2824
Vector 53 Occ=0.000000D+00 E=-7.565505D-02 Symmetry=a1'
2827
MO Center= -1.0D-15, -4.2D-16, 3.6D-16, r^2= 2.1D+00
2825
MO Center= 1.5D-15, -3.2D-16, -5.1D-16, r^2= 2.1D+00
2828
2826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2829
2827
----- ------------ --------------- ----- ------------ ---------------
2830
2828
20 -0.862789 1 Fe dzz 15 0.421142 1 Fe dxx
2831
18 0.421142 1 Fe dyy 29 -0.304143 2 C s
2832
44 -0.304143 3 C s 104 0.240362 7 C s
2833
119 0.240362 8 C s 89 0.240362 6 C s
2834
28 -0.166913 2 C s 43 -0.166913 3 C s
2829
18 0.421142 1 Fe dyy 44 -0.304143 3 C s
2830
29 -0.304143 2 C s 89 0.240362 6 C s
2831
119 0.240362 8 C s 104 0.240362 7 C s
2832
43 -0.166913 3 C s 28 -0.166913 2 C s
2836
2834
Vector 54 Occ=0.000000D+00 E=-7.182123D-02 Symmetry=a2"
2837
MO Center= -1.3D-15, 5.6D-16, -4.2D-17, r^2= 5.6D+00
2835
MO Center= -1.0D-14, -8.8D-15, -2.7D-15, r^2= 5.6D+00
2838
2836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2839
2837
----- ------------ --------------- ----- ------------ ---------------
2840
107 0.408591 7 C pz 92 0.408591 6 C pz
2841
122 0.408591 8 C pz 29 -0.388635 2 C s
2842
44 0.388635 3 C s 152 -0.279966 10 O pz
2843
137 -0.279966 9 O pz 167 -0.279966 11 O pz
2844
110 0.263134 7 C pz 95 0.263134 6 C pz
2838
107 0.408591 7 C pz 122 0.408591 8 C pz
2839
92 0.408591 6 C pz 44 0.388635 3 C s
2840
29 -0.388635 2 C s 167 -0.279966 11 O pz
2841
152 -0.279966 10 O pz 137 -0.279966 9 O pz
2842
110 0.263134 7 C pz 125 0.263134 8 C pz
2846
2844
Vector 55 Occ=0.000000D+00 E=-6.659869D-02 Symmetry=a2'
2847
MO Center= -9.4D-16, -3.3D-16, 3.9D-31, r^2= 5.8D+00
2845
MO Center= -6.7D-16, -1.2D-15, 1.2D-29, r^2= 5.8D+00
2848
2846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2849
2847
----- ------------ --------------- ----- ------------ ---------------
2850
120 0.427915 8 C px 106 -0.427915 7 C py
2851
90 -0.313256 6 C px 91 0.313256 6 C py
2852
151 0.281012 10 O py 165 -0.281012 11 O px
2848
106 -0.427915 7 C py 120 0.427915 8 C px
2849
91 0.313256 6 C py 90 -0.313256 6 C px
2850
165 -0.281012 11 O px 151 0.281012 10 O py
2853
2851
109 -0.280659 7 C py 123 0.280659 8 C px
2854
154 0.220174 10 O py 168 -0.220174 11 O px
2856
Vector 56 Occ=0.000000D+00 E=-5.614805D-02 Symmetry=e'
2857
MO Center= -2.1D-01, -5.9D-01, 5.1D-15, r^2= 4.1D+00
2858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2859
----- ------------ --------------- ----- ------------ ---------------
2860
16 0.941440 1 Fe dxy 120 -0.446569 8 C px
2861
106 -0.335665 7 C py 165 0.307672 11 O px
2862
123 -0.275588 8 C px 151 0.228015 10 O py
2863
89 0.227662 6 C s 168 0.223442 11 O px
2864
109 -0.210474 7 C py 154 0.165482 10 O py
2866
Vector 57 Occ=0.000000D+00 E=-5.614805D-02 Symmetry=e'
2867
MO Center= 2.1D-01, 5.9D-01, -8.1D-15, r^2= 4.1D+00
2868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2869
----- ------------ --------------- ----- ------------ ---------------
2870
15 -0.470720 1 Fe dxx 18 0.470720 1 Fe dyy
2871
91 0.346791 6 C py 106 0.332696 7 C py
2872
90 -0.327528 6 C px 136 -0.244859 9 O py
2873
151 -0.235986 10 O py 119 0.223062 8 C s
2874
135 0.222892 9 O px 16 -0.214214 1 Fe dxy
2852
168 -0.220174 11 O px 154 0.220174 10 O py
2854
Vector 56 Occ=0.000000D+00 E=-5.614804D-02 Symmetry=e'
2855
MO Center= -3.9D-01, -4.9D-01, 6.3D-15, r^2= 4.1D+00
2856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2857
----- ------------ --------------- ----- ------------ ---------------
2858
16 0.964113 1 Fe dxy 120 -0.413945 8 C px
2859
106 -0.387128 7 C py 165 0.283925 11 O px
2860
151 0.264663 10 O py 123 -0.256756 8 C px
2861
109 -0.241011 7 C py 89 0.233145 6 C s
2862
168 0.206153 11 O px 154 0.192138 10 O py
2864
Vector 57 Occ=0.000000D+00 E=-5.614804D-02 Symmetry=e'
2865
MO Center= 3.9D-01, 4.9D-01, -3.2D-16, r^2= 4.1D+00
2866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2867
----- ------------ --------------- ----- ------------ ---------------
2868
15 0.482057 1 Fe dxx 18 -0.482057 1 Fe dyy
2869
91 -0.347608 6 C py 90 0.342950 6 C px
2870
106 -0.271091 7 C py 136 0.242164 9 O py
2871
135 -0.236852 9 O px 120 0.228051 8 C px
2872
94 -0.211780 6 C py 93 0.211059 6 C px
2876
2874
Vector 58 Occ=0.000000D+00 E=-3.194122D-02 Symmetry=e"
2877
MO Center= 4.2D-01, -3.3D-01, 1.0D-15, r^2= 5.3D+00
2875
MO Center= -4.5D-01, -3.0D-01, 1.9D-16, r^2= 5.3D+00
2878
2876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2879
2877
----- ------------ --------------- ----- ------------ ---------------
2880
122 -0.479332 8 C pz 31 -0.415710 2 C py
2881
46 0.415710 3 C py 125 -0.407089 8 C pz
2882
92 0.377195 6 C pz 95 0.320345 6 C pz
2883
167 0.272044 11 O pz 34 -0.263740 2 C py
2884
49 0.263740 3 C py 170 0.251885 11 O pz
2878
107 -0.460047 7 C pz 122 0.410304 8 C pz
2879
110 -0.390710 7 C pz 125 0.348465 8 C pz
2880
30 -0.322022 2 C px 45 0.322022 3 C px
2881
31 0.264010 2 C py 46 -0.264010 3 C py
2882
152 0.261099 10 O pz 155 0.241751 10 O pz
2886
2884
Vector 59 Occ=0.000000D+00 E=-3.194122D-02 Symmetry=e"
2887
MO Center= -4.2D-01, 3.3D-01, 3.3D-16, r^2= 5.3D+00
2885
MO Center= 4.5D-01, 3.0D-01, -4.8D-15, r^2= 5.3D+00
2888
2886
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2889
2887
----- ------------ --------------- ----- ------------ ---------------
2890
107 -0.494516 7 C pz 110 -0.419984 7 C pz
2891
45 0.415710 3 C px 30 -0.415710 2 C px
2892
92 0.335712 6 C pz 95 0.285114 6 C pz
2893
152 0.280662 10 O pz 33 -0.263740 2 C px
2894
48 0.263740 3 C px 155 0.259864 10 O pz
2888
92 -0.502498 6 C pz 95 -0.426763 6 C pz
2889
46 -0.322022 3 C py 31 0.322022 2 C py
2890
122 0.294327 8 C pz 137 0.285192 9 O pz
2891
140 0.264058 9 O pz 45 -0.264010 3 C px
2892
30 0.264010 2 C px 125 0.249967 8 C pz
2896
2894
Vector 60 Occ=0.000000D+00 E= 2.091970D-02 Symmetry=a1'
2897
MO Center= -5.4D-16, -5.6D-16, 2.0D-16, r^2= 1.1D+01
2895
MO Center= -2.7D-16, 2.3D-16, 2.4D-15, r^2= 1.1D+01
2898
2896
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2899
2897
----- ------------ --------------- ----- ------------ ---------------
2900
2898
5 3.218596 1 Fe s 4 -0.717504 1 Fe s
2901
24 -0.399435 1 Fe dyy 21 -0.399435 1 Fe dxx
2899
21 -0.399435 1 Fe dxx 24 -0.399435 1 Fe dyy
2902
2900
29 -0.327729 2 C s 44 -0.327729 3 C s
2903
26 -0.291556 1 Fe dzz 104 -0.242548 7 C s
2904
119 -0.242548 8 C s 89 -0.242548 6 C s
2901
26 -0.291556 1 Fe dzz 89 -0.242548 6 C s
2902
104 -0.242548 7 C s 119 -0.242548 8 C s
2906
2904
Vector 61 Occ=0.000000D+00 E= 1.150036D-01 Symmetry=a2"
2907
MO Center= -2.2D-16, 1.1D-16, 2.5D-15, r^2= 1.0D+01
2905
MO Center= 1.7D-16, -5.6D-17, -3.9D-15, r^2= 1.0D+01
2908
2906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2909
2907
----- ------------ --------------- ----- ------------ ---------------
2910
35 1.518694 2 C pz 50 1.518694 3 C pz
2911
59 -1.002049 4 O s 74 1.002049 5 O s
2912
14 0.741547 1 Fe pz 95 0.431940 6 C pz
2913
125 0.431940 8 C pz 110 0.431940 7 C pz
2914
29 -0.243539 2 C s 44 0.243539 3 C s
2908
50 1.518694 3 C pz 35 1.518694 2 C pz
2909
74 1.002049 5 O s 59 -1.002049 4 O s
2910
14 0.741547 1 Fe pz 110 0.431940 7 C pz
2911
95 0.431940 6 C pz 125 0.431940 8 C pz
2912
44 0.243539 3 C s 29 -0.243539 2 C s
2916
2914
Vector 62 Occ=0.000000D+00 E= 1.374635D-01 Symmetry=e'
2917
MO Center= 5.7D-01, 8.1D-01, 5.9D-16, r^2= 9.4D+00
2915
MO Center= 5.3D-01, -8.3D-01, 1.1D-17, r^2= 9.4D+00
2918
2916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2919
2917
----- ------------ --------------- ----- ------------ ---------------
2920
134 -1.333253 9 O s 93 1.126610 6 C px
2921
94 1.096660 6 C py 108 0.922906 7 C px
2922
149 0.762542 10 O s 124 0.709901 8 C py
2923
164 0.570711 11 O s 89 0.395124 6 C s
2924
33 0.331904 2 C px 48 0.331904 3 C px
2918
124 1.515827 8 C py 164 1.321954 11 O s
2919
94 0.840453 6 C py 134 -0.839024 9 O s
2920
93 0.558664 6 C px 108 -0.488293 7 C px
2921
149 -0.482930 10 O s 34 0.432364 2 C py
2922
49 0.432364 3 C py 119 -0.391776 8 C s
2926
2924
Vector 63 Occ=0.000000D+00 E= 1.374635D-01 Symmetry=e'
2927
MO Center= -5.7D-01, -8.1D-01, 1.6D-16, r^2= 9.4D+00
2925
MO Center= -5.3D-01, 8.3D-01, 1.8D-16, r^2= 9.4D+00
2928
2926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2929
2927
----- ------------ --------------- ----- ------------ ---------------
2930
124 -1.349906 8 C py 108 1.214269 7 C px
2931
164 -1.210008 11 O s 149 1.099254 10 O s
2932
109 -0.476315 7 C py 123 0.474684 8 C px
2933
119 0.358599 8 C s 34 -0.331904 2 C py
2934
49 -0.331904 3 C py 104 -0.325776 7 C s
2928
108 -1.444914 7 C px 149 -1.247641 10 O s
2929
134 1.042050 9 O s 93 -0.982281 6 C px
2930
94 -0.755394 6 C py 33 -0.432364 2 C px
2931
48 -0.432364 3 C px 104 0.369752 7 C s
2932
89 -0.308823 6 C s 123 -0.306906 8 C px
2936
2934
Vector 64 Occ=0.000000D+00 E= 1.662647D-01 Symmetry=a1'
2937
MO Center= -1.9D-15, -4.6D-16, -2.8D-16, r^2= 8.9D+00
2935
MO Center= -7.3D-14, -1.7D-14, 1.3D-14, r^2= 8.9D+00
2938
2936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2939
2937
----- ------------ --------------- ----- ------------ ---------------
2940
26 -2.383717 1 Fe dzz 29 1.686030 2 C s
2941
44 1.686030 3 C s 104 -1.312319 7 C s
2942
119 -1.312319 8 C s 89 -1.312319 6 C s
2943
21 1.107896 1 Fe dxx 24 1.107896 1 Fe dyy
2944
50 1.049972 3 C pz 35 -1.049972 2 C pz
2938
26 2.383717 1 Fe dzz 29 -1.686030 2 C s
2939
44 -1.686030 3 C s 89 1.312319 6 C s
2940
119 1.312319 8 C s 104 1.312319 7 C s
2941
24 -1.107896 1 Fe dyy 21 -1.107896 1 Fe dxx
2942
35 1.049972 2 C pz 50 -1.049972 3 C pz
2946
2944
Vector 65 Occ=0.000000D+00 E= 2.101861D-01 Symmetry=e'
2947
MO Center= -2.9D-01, -6.4D-01, 3.2D-17, r^2= 6.4D+00
2945
MO Center= -4.3D-02, -7.0D-01, 5.0D-17, r^2= 6.4D+00
2948
2946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2949
2947
----- ------------ --------------- ----- ------------ ---------------
2950
22 2.973022 1 Fe dxy 89 -2.070819 6 C s
2951
12 1.371005 1 Fe px 104 1.362188 7 C s
2952
13 0.948381 1 Fe py 119 0.708630 8 C s
2953
93 0.681427 6 C px 94 0.632128 6 C py
2954
108 0.628533 7 C px 120 0.519096 8 C px
2948
22 -2.825793 1 Fe dxy 89 1.968268 6 C s
2949
104 -1.630231 7 C s 12 -1.520063 1 Fe px
2950
108 -0.738130 7 C px 13 -0.684463 1 Fe py
2951
93 -0.672989 6 C px 94 -0.575517 6 C py
2952
120 -0.544195 8 C px 21 0.535542 1 Fe dxx
2956
2954
Vector 66 Occ=0.000000D+00 E= 2.101861D-01 Symmetry=e'
2957
MO Center= 2.9D-01, 6.4D-01, 2.8D-15, r^2= 6.4D+00
2955
MO Center= 4.3D-02, 7.0D-01, -5.9D-17, r^2= 6.4D+00
2958
2956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2959
2957
----- ------------ --------------- ----- ------------ ---------------
2960
119 -1.982048 8 C s 104 1.604716 7 C s
2961
21 -1.486511 1 Fe dxx 24 1.486511 1 Fe dyy
2962
13 -1.371005 1 Fe py 12 0.948381 1 Fe px
2963
124 -0.841771 8 C py 108 0.662667 7 C px
2964
22 -0.541726 1 Fe dxy 91 -0.397314 6 C py
2958
119 -2.077595 8 C s 13 -1.520063 1 Fe py
2959
21 -1.412896 1 Fe dxx 24 1.412896 1 Fe dyy
2960
104 1.331546 7 C s 22 -1.071083 1 Fe dxy
2961
124 -0.892028 8 C py 89 0.746049 6 C s
2962
12 0.684463 1 Fe px 108 0.537908 7 C px
2966
2964
Vector 67 Occ=0.000000D+00 E= 2.357694D-01 Symmetry=a1'
2967
MO Center= -5.8D-14, 1.0D-13, -2.9D-15, r^2= 9.6D+00
2965
MO Center= 1.4D-14, -1.1D-16, 1.3D-14, r^2= 9.6D+00
2968
2966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2969
2967
----- ------------ --------------- ----- ------------ ---------------
2970
119 0.984608 8 C s 104 0.984608 7 C s
2971
89 0.984608 6 C s 108 -0.913902 7 C px
2972
124 -0.913902 8 C py 149 -0.906594 10 O s
2973
134 -0.906594 9 O s 164 -0.906594 11 O s
2974
50 0.761824 3 C pz 35 -0.761824 2 C pz
2968
89 0.984608 6 C s 104 0.984608 7 C s
2969
119 0.984608 8 C s 124 -0.913902 8 C py
2970
108 -0.913902 7 C px 134 -0.906594 9 O s
2971
164 -0.906594 11 O s 149 -0.906594 10 O s
2972
35 -0.761824 2 C pz 50 0.761824 3 C pz
2976
2974
Vector 68 Occ=0.000000D+00 E= 2.515254D-01 Symmetry=e"
2977
MO Center= -2.1D-02, 2.2D-01, 6.0D-16, r^2= 7.4D+00
2975
MO Center= -5.6D-02, 2.2D-01, 8.7D-16, r^2= 7.4D+00
2978
2976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2979
2977
----- ------------ --------------- ----- ------------ ---------------
2980
23 -5.356500 1 Fe dxz 25 -1.925273 1 Fe dyz
2981
95 1.708759 6 C pz 110 -1.551686 7 C pz
2982
48 -1.332616 3 C px 33 1.332616 2 C px
2983
34 0.478979 2 C py 49 -0.478979 3 C py
2984
17 -0.262763 1 Fe dxz 92 -0.241537 6 C pz
2978
23 -5.492528 1 Fe dxz 95 1.639388 6 C pz
2979
110 -1.632366 7 C pz 25 -1.493621 1 Fe dyz
2980
33 1.366457 2 C px 48 -1.366457 3 C px
2981
34 0.371590 2 C py 49 -0.371590 3 C py
2982
17 -0.269436 1 Fe dxz 92 -0.231731 6 C pz
2986
2984
Vector 69 Occ=0.000000D+00 E= 2.515254D-01 Symmetry=e"
2987
MO Center= 2.1D-02, -2.2D-01, -6.2D-15, r^2= 7.4D+00
2985
MO Center= 5.6D-02, -2.2D-01, -4.8D-15, r^2= 7.4D+00
2988
2986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2989
2987
----- ------------ --------------- ----- ------------ ---------------
2990
25 5.356500 1 Fe dyz 23 -1.925273 1 Fe dxz
2991
125 1.882419 8 C pz 34 -1.332616 2 C py
2992
49 1.332616 3 C py 110 -1.077239 7 C pz
2993
95 -0.805180 6 C pz 33 0.478979 2 C px
2994
48 -0.478979 3 C px 122 -0.266084 8 C pz
2988
25 -5.492528 1 Fe dyz 125 -1.888948 8 C pz
2989
23 1.493621 1 Fe dxz 49 -1.366457 3 C py
2990
34 1.366457 2 C py 110 0.950554 7 C pz
2991
95 0.938394 6 C pz 33 -0.371590 2 C px
2992
48 0.371590 3 C px 19 -0.269436 1 Fe dyz
2996
2994
Vector 70 Occ=0.000000D+00 E= 2.684497D-01 Symmetry=a1'
2997
MO Center= -1.3D-14, 1.0D-14, 6.5D-14, r^2= 9.2D+00
2995
MO Center= -6.5D-16, -8.6D-16, -3.8D-16, r^2= 9.2D+00
2998
2996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2999
2997
----- ------------ --------------- ----- ------------ ---------------
3000
5 5.426923 1 Fe s 26 -2.406399 1 Fe dzz
3001
24 -1.958632 1 Fe dyy 21 -1.958632 1 Fe dxx
3002
4 -0.496147 1 Fe s 3 0.350645 1 Fe s
3003
35 0.275780 2 C pz 50 -0.275780 3 C pz
3004
74 -0.275179 5 O s 59 -0.275179 4 O s
2998
5 -5.426923 1 Fe s 26 2.406399 1 Fe dzz
2999
24 1.958632 1 Fe dyy 21 1.958632 1 Fe dxx
3000
4 0.496147 1 Fe s 3 -0.350645 1 Fe s
3001
50 0.275780 3 C pz 35 -0.275780 2 C pz
3002
74 0.275179 5 O s 59 0.275179 4 O s
3006
3004
Vector 71 Occ=0.000000D+00 E= 2.820031D-01 Symmetry=e"
3007
MO Center= -5.1D-02, 8.0D-02, 2.9D-15, r^2= 6.5D+00
3005
MO Center= -8.3D-02, 4.7D-02, -9.0D-15, r^2= 6.5D+00
3008
3006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3009
3007
----- ------------ --------------- ----- ------------ ---------------
3010
25 -1.208240 1 Fe dyz 31 0.528189 2 C py
3011
46 -0.528189 3 C py 34 -0.435970 2 C py
3012
49 0.435970 3 C py 122 -0.358141 8 C pz
3013
125 -0.250580 8 C pz 92 0.226397 6 C pz
3014
170 0.203944 11 O pz 95 0.158403 6 C pz
3008
25 -1.204273 1 Fe dyz 46 -0.526455 3 C py
3009
31 0.526455 2 C py 49 0.434538 3 C py
3010
34 -0.434538 2 C py 122 -0.333879 8 C pz
3011
92 0.288727 6 C pz 125 -0.233605 8 C pz
3012
95 0.202013 6 C pz 170 0.190128 11 O pz
3016
3014
Vector 72 Occ=0.000000D+00 E= 2.820031D-01 Symmetry=e"
3017
MO Center= 5.1D-02, -8.0D-02, -2.5D-15, r^2= 6.5D+00
3015
MO Center= 8.3D-02, -4.7D-02, -3.4D-16, r^2= 6.5D+00
3018
3016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3019
3017
----- ------------ --------------- ----- ------------ ---------------
3020
23 1.208240 1 Fe dxz 45 0.528189 3 C px
3021
30 -0.528189 2 C px 48 -0.435970 3 C px
3022
33 0.435970 2 C px 107 0.337483 7 C pz
3023
92 -0.282835 6 C pz 110 0.236127 7 C pz
3024
95 -0.197891 6 C pz 155 -0.192180 10 O pz
3018
23 -1.204273 1 Fe dxz 45 -0.526455 3 C px
3019
30 0.526455 2 C px 48 0.434538 3 C px
3020
33 -0.434538 2 C px 107 -0.359462 7 C pz
3021
110 -0.251504 7 C pz 92 0.218833 6 C pz
3022
155 0.204696 10 O pz 25 0.165834 1 Fe dyz
3026
3024
Vector 73 Occ=0.000000D+00 E= 3.170580D-01 Symmetry=a2"
3027
MO Center= -3.3D-15, -8.3D-16, -1.5D-13, r^2= 1.1D+01
3025
MO Center= 5.6D-17, -5.3D-15, -1.3D-13, r^2= 1.1D+01
3028
3026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3029
3027
----- ------------ --------------- ----- ------------ ---------------
3030
14 -2.339449 1 Fe pz 50 -1.420057 3 C pz
3031
35 -1.420057 2 C pz 74 -0.806592 5 O s
3032
59 0.806592 4 O s 110 0.747066 7 C pz
3033
95 0.747066 6 C pz 125 0.747066 8 C pz
3034
29 0.656299 2 C s 44 -0.656299 3 C s
3028
14 2.339449 1 Fe pz 50 1.420057 3 C pz
3029
35 1.420057 2 C pz 74 0.806592 5 O s
3030
59 -0.806592 4 O s 125 -0.747066 8 C pz
3031
95 -0.747066 6 C pz 110 -0.747066 7 C pz
3032
29 -0.656299 2 C s 44 0.656299 3 C s
3036
3034
Vector 74 Occ=0.000000D+00 E= 3.187217D-01 Symmetry=e'
3037
MO Center= 7.2D-02, 4.9D-01, -1.1D-15, r^2= 8.6D+00
3035
MO Center= 2.1D-01, 4.5D-01, 3.5D-15, r^2= 8.6D+00
3038
3036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3039
3037
----- ------------ --------------- ----- ------------ ---------------
3040
22 -2.718914 1 Fe dxy 12 1.721341 1 Fe px
3041
123 -1.205824 8 C px 94 1.120803 6 C py
3042
109 -1.019772 7 C py 134 -0.885540 9 O s
3043
13 0.866566 1 Fe py 108 0.709272 7 C px
3044
149 0.696074 10 O s 33 -0.675822 2 C px
3038
22 2.819764 1 Fe dxy 12 -1.578908 1 Fe px
3039
123 1.205651 8 C px 13 -1.104990 1 Fe py
3040
109 1.102497 7 C py 94 -1.033473 6 C py
3041
134 0.918387 9 O s 93 -0.737328 6 C px
3042
48 0.619900 3 C px 33 0.619900 2 C px
3046
3044
Vector 75 Occ=0.000000D+00 E= 3.187217D-01 Symmetry=e'
3047
MO Center= -7.2D-02, -4.9D-01, 1.3D-15, r^2= 8.6D+00
3045
MO Center= -2.1D-01, -4.5D-01, 7.3D-15, r^2= 8.6D+00
3048
3046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3049
3047
----- ------------ --------------- ----- ------------ ---------------
3050
13 -1.721341 1 Fe py 21 1.359457 1 Fe dxx
3051
24 -1.359457 1 Fe dyy 124 -1.265900 8 C py
3052
93 -1.090560 6 C px 108 1.050016 7 C px
3053
164 -0.913146 11 O s 22 0.898046 1 Fe dxy
3054
12 0.866566 1 Fe px 34 0.675822 2 C py
3048
13 -1.578908 1 Fe py 21 1.409882 1 Fe dxx
3049
24 -1.409882 1 Fe dyy 124 -1.260755 8 C py
3050
108 1.141062 7 C px 12 1.104990 1 Fe px
3051
93 -0.994909 6 C px 164 -0.876430 11 O s
3052
149 0.714263 10 O s 94 0.682224 6 C py
3056
3054
Vector 76 Occ=0.000000D+00 E= 3.475392D-01 Symmetry=a1'
3057
MO Center= 1.8D-14, -3.7D-14, 4.5D-13, r^2= 1.2D+01
3055
MO Center= -3.4D-14, -8.3D-14, 1.0D-13, r^2= 1.2D+01
3058
3056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3059
3057
----- ------------ --------------- ----- ------------ ---------------
3060
29 -4.739232 2 C s 44 -4.739232 3 C s
3061
26 4.295811 1 Fe dzz 59 1.546991 4 O s
3062
74 1.546991 5 O s 5 1.477731 1 Fe s
3063
21 -1.163741 1 Fe dxx 24 -1.163741 1 Fe dyy
3064
65 -0.911890 4 O pz 80 0.911890 5 O pz
3058
29 4.739232 2 C s 44 4.739232 3 C s
3059
26 -4.295811 1 Fe dzz 59 -1.546991 4 O s
3060
74 -1.546991 5 O s 5 -1.477731 1 Fe s
3061
24 1.163741 1 Fe dyy 21 1.163741 1 Fe dxx
3062
65 0.911890 4 O pz 80 -0.911890 5 O pz
3066
3064
Vector 77 Occ=0.000000D+00 E= 3.571041D-01 Symmetry=a2'
3067
MO Center= 3.9D-15, 2.7D-15, 8.3D-28, r^2= 8.4D+00
3065
MO Center= 8.9D-16, -1.1D-16, -1.0D-28, r^2= 8.4D+00
3068
3066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3069
3067
----- ------------ --------------- ----- ------------ ---------------
3070
109 0.811753 7 C py 123 -0.811753 8 C px
3071
93 0.594245 6 C px 94 -0.594245 6 C py
3072
120 0.415593 8 C px 106 -0.415593 7 C py
3073
91 0.304235 6 C py 90 -0.304235 6 C px
3074
124 -0.217509 8 C py 108 0.217509 7 C px
3068
123 -0.811753 8 C px 109 0.811753 7 C py
3069
94 -0.594245 6 C py 93 0.594245 6 C px
3070
106 -0.415593 7 C py 120 0.415593 8 C px
3071
90 -0.304235 6 C px 91 0.304235 6 C py
3072
108 0.217509 7 C px 124 -0.217509 8 C py
3076
3074
Vector 78 Occ=0.000000D+00 E= 3.639804D-01 Symmetry=e'
3077
MO Center= -4.0D-01, -5.0D-01, 1.8D-15, r^2= 7.3D+00
3075
MO Center= -4.5D-01, -4.5D-01, 3.8D-16, r^2= 7.3D+00
3078
3076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3079
3077
----- ------------ --------------- ----- ------------ ---------------
3080
22 -3.008128 1 Fe dxy 123 -1.753805 8 C px
3081
109 -1.664678 7 C py 12 1.174432 1 Fe px
3082
13 1.053398 1 Fe py 94 0.469281 6 C py
3083
33 0.403733 2 C px 48 0.403733 3 C px
3084
89 -0.380000 6 C s 34 0.362125 2 C py
3078
22 -3.012563 1 Fe dxy 123 -1.712390 8 C px
3079
109 -1.711133 7 C py 12 1.116411 1 Fe px
3080
13 1.114704 1 Fe py 94 0.395740 6 C py
3081
93 0.393620 6 C px 33 0.383787 2 C px
3082
48 0.383787 3 C px 34 0.383200 2 C py
3086
3084
Vector 79 Occ=0.000000D+00 E= 3.639804D-01 Symmetry=e'
3087
MO Center= 4.0D-01, 5.0D-01, -1.5D-15, r^2= 7.3D+00
3085
MO Center= 4.5D-01, 4.5D-01, 8.3D-16, r^2= 7.3D+00
3088
3086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3089
3087
----- ------------ --------------- ----- ------------ ---------------
3090
24 -1.504064 1 Fe dyy 21 1.504064 1 Fe dxx
3091
93 -1.405264 6 C px 94 1.362443 6 C py
3092
13 -1.174432 1 Fe py 12 1.053398 1 Fe px
3093
109 0.913125 7 C py 108 0.728695 7 C px
3094
123 -0.727406 8 C px 124 -0.710279 8 C py
3088
21 1.506282 1 Fe dxx 24 -1.506282 1 Fe dyy
3089
93 -1.386196 6 C px 94 1.385592 6 C py
3090
13 -1.116411 1 Fe py 12 1.114704 1 Fe px
3091
109 0.822784 7 C py 123 -0.820165 8 C px
3092
108 0.720677 7 C px 124 -0.720418 8 C py
3096
3094
Vector 80 Occ=0.000000D+00 E= 4.207167D-01 Symmetry=a2"
3097
MO Center= -3.4D-16, -1.7D-16, -2.3D-13, r^2= 5.7D+00
3095
MO Center= 2.1D-15, -2.7D-15, 9.5D-14, r^2= 5.7D+00
3098
3096
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3099
3097
----- ------------ --------------- ----- ------------ ---------------
3100
14 4.558078 1 Fe pz 44 3.418007 3 C s
3101
29 -3.418007 2 C s 35 1.778745 2 C pz
3098
14 4.558078 1 Fe pz 29 -3.418007 2 C s
3099
44 3.418007 3 C s 35 1.778745 2 C pz
3102
3100
50 1.778745 3 C pz 80 -0.562817 5 O pz
3103
3101
65 -0.562817 4 O pz 62 -0.339988 4 O pz
3104
3102
77 -0.339988 5 O pz 11 0.314453 1 Fe pz
3106
3104
Vector 81 Occ=0.000000D+00 E= 4.295881D-01 Symmetry=e'
3107
MO Center= -2.0D-02, 9.2D-02, -7.9D-14, r^2= 7.7D+00
3105
MO Center= 9.3D-02, 1.0D-02, 1.1D-15, r^2= 7.7D+00
3108
3106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3109
3107
----- ------------ --------------- ----- ------------ ---------------
3110
22 -6.143128 1 Fe dxy 89 4.650950 6 C s
3111
104 -4.535699 7 C s 12 -3.308766 1 Fe px
3112
123 -2.170074 8 C px 21 1.685480 1 Fe dxx
3113
24 -1.685480 1 Fe dyy 93 -1.569217 6 C px
3114
108 -1.371421 7 C px 13 -0.964092 1 Fe py
3108
22 -6.609659 1 Fe dxy 89 5.004159 6 C s
3109
119 -4.027656 8 C s 13 -3.107866 1 Fe py
3110
109 -2.079000 7 C py 12 -1.489487 1 Fe px
3111
94 -1.392563 6 C py 124 -1.328840 8 C py
3112
24 1.163380 1 Fe dyy 21 -1.163380 1 Fe dxx
3116
3114
Vector 82 Occ=0.000000D+00 E= 4.295881D-01 Symmetry=e'
3117
MO Center= 2.0D-02, -9.2D-02, -7.3D-19, r^2= 7.7D+00
3115
MO Center= -9.3D-02, -1.0D-02, -2.0D-14, r^2= 7.7D+00
3118
3116
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3119
3117
----- ------------ --------------- ----- ------------ ---------------
3120
119 5.303914 8 C s 22 3.370960 1 Fe dxy
3121
13 3.308766 1 Fe py 21 3.071564 1 Fe dxx
3122
24 -3.071564 1 Fe dyy 104 -2.751767 7 C s
3123
89 -2.552147 6 C s 109 2.035720 7 C py
3124
94 1.837924 6 C py 124 1.237067 8 C py
3118
104 -5.214521 7 C s 119 3.452937 8 C s
3119
24 -3.304829 1 Fe dyy 21 3.304829 1 Fe dxx
3120
12 -3.107866 1 Fe px 22 -2.326759 1 Fe dxy
3121
123 -1.871429 8 C px 93 -1.807706 6 C px
3122
89 1.761585 6 C s 13 1.489487 1 Fe py
3126
3124
Vector 83 Occ=0.000000D+00 E= 4.401664D-01 Symmetry=e"
3127
MO Center= -3.5D-01, -4.5D-02, 5.0D-14, r^2= 9.1D+00
3125
MO Center= -1.6D-01, -3.1D-01, 2.1D-14, r^2= 9.1D+00
3128
3126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3129
3127
----- ------------ --------------- ----- ------------ ---------------
3130
23 3.059637 1 Fe dxz 33 -1.654163 2 C px
3131
48 1.654163 3 C px 25 -1.506000 1 Fe dyz
3132
49 -0.814204 3 C py 34 0.814204 2 C py
3133
110 -0.483014 7 C pz 107 0.432529 7 C pz
3134
125 0.324387 8 C pz 122 -0.290482 8 C pz
3128
25 2.741605 1 Fe dyz 23 -2.028057 1 Fe dxz
3129
34 -1.482222 2 C py 49 1.482222 3 C py
3130
33 1.096449 2 C px 48 -1.096449 3 C px
3131
125 -0.458167 8 C pz 122 0.410279 8 C pz
3132
110 0.385314 7 C pz 107 -0.345040 7 C pz
3136
3134
Vector 84 Occ=0.000000D+00 E= 4.401664D-01 Symmetry=e"
3137
MO Center= 3.5D-01, 4.5D-02, 2.7D-14, r^2= 9.1D+00
3135
MO Center= 1.6D-01, 3.1D-01, 5.8D-16, r^2= 9.1D+00
3138
3136
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3139
3137
----- ------------ --------------- ----- ------------ ---------------
3140
25 3.059637 1 Fe dyz 34 -1.654163 2 C py
3141
49 1.654163 3 C py 23 1.506000 1 Fe dxz
3142
33 -0.814204 2 C px 48 0.814204 3 C px
3143
95 0.466153 6 C pz 92 -0.417430 6 C pz
3144
125 -0.370451 8 C pz 122 0.331731 8 C pz
3138
23 -2.741605 1 Fe dxz 25 -2.028057 1 Fe dyz
3139
48 -1.482222 3 C px 33 1.482222 2 C px
3140
49 -1.096449 3 C py 34 1.096449 2 C py
3141
95 -0.486984 6 C pz 92 0.436084 6 C pz
3142
110 0.306585 7 C pz 107 -0.274540 7 C pz
3146
3144
Vector 85 Occ=0.000000D+00 E= 4.737337D-01 Symmetry=a1'
3147
MO Center= -6.0D-14, -1.4D-14, -9.9D-16, r^2= 1.1D+01
3145
MO Center= -1.4D-15, 1.1D-13, -8.5D-14, r^2= 1.1D+01
3148
3146
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3149
3147
----- ------------ --------------- ----- ------------ ---------------
3150
5 -3.486141 1 Fe s 4 2.080713 1 Fe s
3151
26 1.554194 1 Fe dzz 104 1.208669 7 C s
3152
119 1.208669 8 C s 89 1.208669 6 C s
3153
153 -0.820991 10 O px 169 -0.820991 11 O py
3154
24 0.639838 1 Fe dyy 21 0.639838 1 Fe dxx
3148
5 3.486141 1 Fe s 4 -2.080713 1 Fe s
3149
26 -1.554194 1 Fe dzz 104 -1.208669 7 C s
3150
89 -1.208669 6 C s 119 -1.208669 8 C s
3151
153 0.820991 10 O px 169 0.820991 11 O py
3152
24 -0.639838 1 Fe dyy 21 -0.639838 1 Fe dxx
3156
3154
Vector 86 Occ=0.000000D+00 E= 5.025874D-01 Symmetry=e'
3157
MO Center= -1.2D+00, -1.4D-01, 6.8D-16, r^2= 1.0D+01
3155
MO Center= 1.8D-01, 1.2D+00, -1.3D-16, r^2= 1.0D+01
3158
3156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3159
3157
----- ------------ --------------- ----- ------------ ---------------
3160
153 -0.999918 10 O px 169 0.645758 11 O py
3161
103 0.637835 7 C s 118 -0.423816 8 C s
3162
104 -0.350935 7 C s 150 0.334096 10 O px
3163
21 0.324058 1 Fe dxx 24 -0.324058 1 Fe dyy
3164
138 -0.322875 9 O px 154 0.289891 10 O py
3158
153 -0.782449 10 O px 138 -0.736817 9 O px
3159
139 -0.686604 9 O py 22 -0.652168 1 Fe dxy
3160
88 -0.616777 6 C s 103 0.483942 7 C s
3161
89 0.339348 6 C s 150 0.276868 10 O px
3162
104 -0.266263 7 C s 135 0.265000 9 O px
3501
3499
------------------------------------
3503
3501
Vector 19 Occ=2.000000D+00 E=-2.263372D+00 Symmetry=e'
3504
MO Center= 2.0D-03, 1.7D-03, 2.1D-20, r^2= 2.5D-01
3502
MO Center= -1.6D-03, -2.1D-03, -6.2D-22, r^2= 2.5D-01
3505
3503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3506
3504
----- ------------ --------------- ----- ------------ ---------------
3507
10 0.798971 1 Fe py 9 0.718806 1 Fe px
3508
7 -0.300822 1 Fe py 6 -0.270639 1 Fe px
3505
10 0.806513 1 Fe py 9 -0.710334 1 Fe px
3506
7 -0.303661 1 Fe py 6 0.267449 1 Fe px
3510
3508
Vector 20 Occ=2.000000D+00 E=-1.173045D+00 Symmetry=a1'
3511
MO Center= 1.6D-19, 1.7D-18, -1.7D-17, r^2= 7.3D+00
3509
MO Center= 1.1D-18, 1.6D-18, -1.6D-16, r^2= 7.3D+00
3512
3510
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3513
3511
----- ------------ --------------- ----- ------------ ---------------
3514
3512
58 -0.322799 4 O s 73 -0.322799 5 O s
3515
59 0.201261 4 O s 74 0.201261 5 O s
3516
43 0.164869 3 C s 28 0.164869 2 C s
3513
74 0.201261 5 O s 59 0.201261 4 O s
3514
28 0.164869 2 C s 43 0.164869 3 C s
3517
3515
32 0.162789 2 C pz 47 -0.162789 3 C pz
3518
3516
57 0.150159 4 O s 72 0.150159 5 O s
3520
3518
Vector 21 Occ=2.000000D+00 E=-1.172876D+00 Symmetry=a2"
3521
MO Center= 3.8D-19, 3.8D-19, -6.3D-16, r^2= 7.3D+00
3519
MO Center= 3.1D-17, -2.0D-17, 6.0D-16, r^2= 7.3D+00
3522
3520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3523
3521
----- ------------ --------------- ----- ------------ ---------------
3524
73 0.326005 5 O s 58 -0.326005 4 O s
3525
74 -0.191822 5 O s 59 0.191822 4 O s
3526
28 0.166787 2 C s 43 -0.166787 3 C s
3527
47 0.163397 3 C pz 32 0.163397 2 C pz
3528
72 -0.150388 5 O s 57 0.150388 4 O s
3522
58 0.326005 4 O s 73 -0.326005 5 O s
3523
74 0.191822 5 O s 59 -0.191822 4 O s
3524
43 0.166787 3 C s 28 -0.166787 2 C s
3525
32 -0.163397 2 C pz 47 -0.163397 3 C pz
3526
72 0.150388 5 O s 57 -0.150388 4 O s
3530
3528
Vector 22 Occ=2.000000D+00 E=-1.161456D+00 Symmetry=a1'
3531
MO Center= -1.2D-11, -9.7D-12, -1.8D-18, r^2= 7.4D+00
3529
MO Center= -6.6D-12, 1.7D-12, -6.2D-16, r^2= 7.4D+00
3532
3530
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3533
3531
----- ------------ --------------- ----- ------------ ---------------
3534
148 0.265638 10 O s 163 0.265638 11 O s
3535
133 0.265638 9 O s 149 -0.153604 10 O s
3536
164 -0.153604 11 O s 134 -0.153604 9 O s
3532
148 -0.265638 10 O s 163 -0.265638 11 O s
3533
133 -0.265638 9 O s 149 0.153604 10 O s
3534
164 0.153604 11 O s 134 0.153604 9 O s
3538
3536
Vector 23 Occ=2.000000D+00 E=-1.161383D+00 Symmetry=e'
3539
MO Center= -1.5D-01, 1.3D+00, -5.0D-18, r^2= 5.7D+00
3537
MO Center= 5.0D-01, -1.2D+00, -4.9D-17, r^2= 5.7D+00
3540
3538
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3541
3539
----- ------------ --------------- ----- ------------ ---------------
3542
133 -0.337338 9 O s 148 0.310190 10 O s
3543
134 0.209839 9 O s 149 -0.192952 10 O s
3544
88 0.172281 6 C s 103 -0.158416 7 C s
3545
132 0.156780 9 O s 105 0.151101 7 C px
3540
163 0.374079 11 O s 164 -0.232693 11 O s
3541
133 -0.207651 9 O s 118 -0.191045 8 C s
3542
121 0.182287 8 C py 162 -0.173856 11 O s
3543
148 -0.166428 10 O s 166 -0.156163 11 O py
3547
3545
Vector 24 Occ=2.000000D+00 E=-1.161383D+00 Symmetry=e'
3548
MO Center= 1.5D-01, -1.3D+00, -1.3D-16, r^2= 5.7D+00
3546
MO Center= -5.0D-01, 1.2D+00, -1.3D-17, r^2= 5.7D+00
3549
3547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3550
3548
----- ------------ --------------- ----- ------------ ---------------
3551
163 0.373850 11 O s 164 -0.232551 11 O s
3552
148 -0.210437 10 O s 118 -0.190928 8 C s
3553
121 0.182191 8 C py 162 -0.173750 11 O s
3554
133 -0.163414 9 O s 166 -0.156073 11 O py
3549
148 -0.335862 10 O s 133 0.312062 9 O s
3550
149 0.208921 10 O s 134 -0.194116 9 O s
3551
103 0.171527 7 C s 105 -0.163623 7 C px
3552
88 -0.159372 6 C s 147 0.156094 10 O s
3556
3554
Vector 25 Occ=2.000000D+00 E=-6.407663D-01 Symmetry=a1'
3557
MO Center= 7.1D-16, 1.8D-16, -2.0D-16, r^2= 5.0D+00
3555
MO Center= -2.6D-16, -3.2D-16, -4.2D-16, r^2= 5.0D+00
3558
3556
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3559
3557
----- ------------ --------------- ----- ------------ ---------------
3560
3 0.250494 1 Fe s 28 0.221319 2 C s
3561
43 0.221319 3 C s 29 0.204718 2 C s
3562
44 0.204718 3 C s 59 -0.157207 4 O s
3558
3 -0.250494 1 Fe s 28 -0.221319 2 C s
3559
43 -0.221319 3 C s 29 -0.204718 2 C s
3560
44 -0.204718 3 C s 74 0.157207 5 O s
3565
3563
Vector 26 Occ=2.000000D+00 E=-5.982024D-01 Symmetry=a2"
3566
MO Center= -2.6D-17, -1.7D-16, -2.1D-14, r^2= 8.3D+00
3564
MO Center= 3.0D-18, 4.1D-18, -2.0D-17, r^2= 8.3D+00
3567
3565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3568
3566
----- ------------ --------------- ----- ------------ ---------------
3569
77 0.326884 5 O pz 62 0.326884 4 O pz
3570
43 0.267709 3 C s 28 -0.267709 2 C s
3571
74 -0.255675 5 O s 59 0.255675 4 O s
3572
73 0.202867 5 O s 58 -0.202867 4 O s
3573
44 0.161203 3 C s 29 -0.161203 2 C s
3567
62 -0.326884 4 O pz 77 -0.326884 5 O pz
3568
28 0.267709 2 C s 43 -0.267709 3 C s
3569
59 -0.255675 4 O s 74 0.255675 5 O s
3570
73 -0.202867 5 O s 58 0.202867 4 O s
3571
29 0.161203 2 C s 44 -0.161203 3 C s
3575
3573
Vector 27 Occ=2.000000D+00 E=-5.884984D-01 Symmetry=e'
3576
MO Center= -7.7D-01, 1.1D+00, -2.1D-15, r^2= 6.5D+00
3574
MO Center= 5.2D-01, -1.2D+00, -2.3D-16, r^2= 6.5D+00
3577
3575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3578
3576
----- ------------ --------------- ----- ------------ ---------------
3579
150 -0.342736 10 O px 103 -0.296120 7 C s
3580
149 0.258188 10 O s 88 0.238238 6 C s
3581
148 -0.220107 10 O s 134 -0.207721 9 O s
3582
136 -0.202470 9 O py 135 -0.201366 9 O px
3583
133 0.177083 9 O s 104 -0.151744 7 C s
3577
166 -0.362369 11 O py 118 -0.313008 8 C s
3578
164 0.272913 11 O s 163 -0.232660 11 O s
3579
88 0.176914 6 C s 119 -0.160398 8 C s
3580
150 0.157846 10 O px 134 -0.154252 9 O s
3581
135 -0.150643 9 O px
3585
3583
Vector 28 Occ=2.000000D+00 E=-5.884984D-01 Symmetry=e'
3586
MO Center= 7.7D-01, -1.1D+00, 3.2D-18, r^2= 6.5D+00
3584
MO Center= -5.2D-01, 1.2D+00, -3.2D-18, r^2= 6.5D+00
3587
3585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3588
3586
----- ------------ --------------- ----- ------------ ---------------
3589
166 -0.357129 11 O py 118 -0.308512 8 C s
3590
164 0.268992 11 O s 163 -0.229318 11 O s
3591
88 0.204382 6 C s 134 -0.178202 9 O s
3592
135 -0.173867 9 O px 136 -0.172580 9 O py
3593
119 -0.158094 8 C s 133 0.151918 9 O s
3587
150 -0.327349 10 O px 103 -0.282857 7 C s
3588
88 0.259290 6 C s 149 0.246624 10 O s
3589
134 -0.226076 9 O s 136 -0.220238 9 O py
3590
135 -0.219282 9 O px 148 -0.210248 10 O s
3591
133 0.192731 9 O s 16 -0.150520 1 Fe dxy
3595
3593
Vector 29 Occ=2.000000D+00 E=-5.847424D-01 Symmetry=a1'
3596
MO Center= 7.0D-14, 5.1D-15, 2.2D-14, r^2= 8.7D+00
3594
MO Center= -4.0D-15, 1.7D-14, 2.7D-16, r^2= 8.7D+00
3597
3595
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3598
3596
----- ------------ --------------- ----- ------------ ---------------
3599
62 -0.243931 4 O pz 77 0.243931 5 O pz
3600
166 -0.201738 11 O py 150 -0.201738 10 O px
3597
77 0.243931 5 O pz 62 -0.243931 4 O pz
3598
150 -0.201738 10 O px 166 -0.201738 11 O py
3601
3599
59 -0.181111 4 O s 74 -0.181111 5 O s
3602
29 0.172427 2 C s 44 0.172427 3 C s
3603
88 -0.164130 6 C s 118 -0.164130 8 C s
3600
44 0.172427 3 C s 29 0.172427 2 C s
3601
88 -0.164130 6 C s 103 -0.164130 7 C s
3605
3603
Vector 30 Occ=2.000000D+00 E=-5.278851D-01 Symmetry=a1'
3606
MO Center= 2.4D-15, -6.9D-18, -6.4D-16, r^2= 7.7D+00
3604
MO Center= 4.5D-15, 3.5D-15, 1.0D-16, r^2= 7.7D+00
3607
3605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3608
3606
----- ------------ --------------- ----- ------------ ---------------
3609
77 0.301199 5 O pz 62 -0.301199 4 O pz
3610
32 0.255654 2 C pz 47 -0.255654 3 C pz
3611
166 0.205952 11 O py 150 0.205952 10 O px
3612
3 -0.192976 1 Fe s 135 -0.150767 9 O px
3613
136 -0.150767 9 O py
3607
77 -0.301199 5 O pz 62 0.301199 4 O pz
3608
32 -0.255654 2 C pz 47 0.255654 3 C pz
3609
150 -0.205952 10 O px 166 -0.205952 11 O py
3610
3 0.192976 1 Fe s 135 0.150767 9 O px
3615
3613
Vector 31 Occ=2.000000D+00 E=-5.037783D-01 Symmetry=e"
3616
MO Center= -3.8D-01, 2.7D-02, 3.2D-16, r^2= 6.7D+00
3614
MO Center= -3.8D-01, 8.7D-03, -1.4D-13, r^2= 6.7D+00
3617
3615
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3618
3616
----- ------------ --------------- ----- ------------ ---------------
3619
60 -0.309274 4 O px 75 0.309274 5 O px
3620
17 0.292909 1 Fe dxz 152 0.251046 10 O pz
3621
30 -0.232475 2 C px 45 0.232475 3 C px
3617
75 -0.306392 5 O px 60 0.306392 4 O px
3618
17 -0.290179 1 Fe dxz 152 -0.250393 10 O pz
3619
45 -0.230309 3 C px 30 0.230309 2 C px
3620
107 -0.200557 7 C pz 167 0.151213 11 O pz
3624
3622
Vector 32 Occ=2.000000D+00 E=-5.037783D-01 Symmetry=e"
3625
MO Center= 3.8D-01, -2.7D-02, -1.4D-16, r^2= 6.7D+00
3623
MO Center= 3.8D-01, -8.7D-03, 1.6D-16, r^2= 6.7D+00
3626
3624
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3627
3625
----- ------------ --------------- ----- ------------ ---------------
3628
76 0.309274 5 O py 61 -0.309274 4 O py
3629
19 0.292909 1 Fe dyz 31 -0.232475 2 C py
3630
46 0.232475 3 C py 137 -0.229399 9 O pz
3631
167 0.205426 11 O pz 92 -0.183742 6 C pz
3626
61 0.306392 4 O py 76 -0.306392 5 O py
3627
19 -0.290179 1 Fe dyz 137 0.231867 9 O pz
3628
46 -0.230309 3 C py 31 0.230309 2 C py
3629
167 -0.201826 11 O pz 92 0.185719 6 C pz
3630
122 -0.161657 8 C pz
3634
3632
Vector 33 Occ=2.000000D+00 E=-4.967800D-01 Symmetry=e'
3635
MO Center= 6.8D-02, 1.8D-01, -1.2D-16, r^2= 7.1D+00
3633
MO Center= 1.6D-01, -1.1D-01, -2.8D-14, r^2= 7.1D+00
3636
3634
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3637
3635
----- ------------ --------------- ----- ------------ ---------------
3638
60 -0.308065 4 O px 75 -0.308065 5 O px
3639
45 -0.214006 3 C px 30 -0.214006 2 C px
3640
61 -0.196967 4 O py 76 -0.196967 5 O py
3636
76 0.364453 5 O py 61 0.364453 4 O py
3637
46 0.253178 3 C py 31 0.253178 2 C py
3638
166 0.184597 11 O py 121 -0.168026 8 C py
3642
3640
Vector 34 Occ=2.000000D+00 E=-4.967800D-01 Symmetry=e'
3643
MO Center= -6.8D-02, -1.8D-01, -4.5D-17, r^2= 7.1D+00
3641
MO Center= -1.6D-01, 1.1D-01, 5.4D-14, r^2= 7.1D+00
3644
3642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3645
3643
----- ------------ --------------- ----- ------------ ---------------
3646
61 0.308065 4 O py 76 0.308065 5 O py
3647
31 0.214006 2 C py 46 0.214006 3 C py
3648
75 -0.196967 5 O px 60 -0.196967 4 O px
3649
121 -0.178954 8 C py 166 0.174310 11 O py
3644
60 0.364453 4 O px 75 0.364453 5 O px
3645
30 0.253178 2 C px 45 0.253178 3 C px
3646
150 0.189465 10 O px 105 -0.177862 7 C px
3651
3648
Vector 35 Occ=2.000000D+00 E=-4.958312D-01 Symmetry=a2"
3652
MO Center= -1.9D-14, 3.3D-15, 1.9D-15, r^2= 6.7D+00
3649
MO Center= -7.5D-14, 3.0D-14, -6.7D-16, r^2= 6.7D+00
3653
3650
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3654
3651
----- ------------ --------------- ----- ------------ ---------------
3655
152 -0.262461 10 O pz 167 -0.262461 11 O pz
3656
137 -0.262461 9 O pz 32 0.215713 2 C pz
3657
47 0.215713 3 C pz 62 -0.212082 4 O pz
3658
77 -0.212082 5 O pz 14 -0.204871 1 Fe pz
3659
107 -0.195676 7 C pz 122 -0.195676 8 C pz
3652
152 -0.262461 10 O pz 137 -0.262461 9 O pz
3653
167 -0.262461 11 O pz 47 0.215713 3 C pz
3654
32 0.215713 2 C pz 77 -0.212082 5 O pz
3655
62 -0.212082 4 O pz 14 -0.204871 1 Fe pz
3656
107 -0.195676 7 C pz 92 -0.195676 6 C pz
3661
3658
Vector 36 Occ=2.000000D+00 E=-4.809681D-01 Symmetry=e'
3662
MO Center= -1.1D+00, -2.5D-03, -9.7D-16, r^2= 6.0D+00
3659
MO Center= -1.0D+00, -4.4D-01, 2.4D-16, r^2= 6.0D+00
3663
3660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3664
3661
----- ------------ --------------- ----- ------------ ---------------
3665
151 -0.457164 10 O py 106 -0.302975 7 C py
3666
165 -0.295995 11 O px 16 -0.278462 1 Fe dxy
3667
135 0.180712 9 O px 154 -0.177431 10 O py
3668
120 -0.167714 8 C px 91 -0.152417 6 C py
3662
151 -0.439308 10 O py 165 -0.361618 11 O px
3663
16 -0.296122 1 Fe dxy 106 -0.282871 7 C py
3664
120 -0.217670 8 C px 154 -0.170151 10 O py
3670
3666
Vector 37 Occ=2.000000D+00 E=-4.809681D-01 Symmetry=e'
3671
MO Center= 1.1D+00, 2.5D-03, -7.1D-19, r^2= 6.0D+00
3667
MO Center= 1.0D+00, 4.4D-01, 7.0D-15, r^2= 6.0D+00
3672
3668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3673
3669
----- ------------ --------------- ----- ------------ ---------------
3674
165 -0.350657 11 O px 136 0.331914 9 O py
3675
135 -0.288444 9 O px 120 -0.260968 8 C px
3676
90 -0.236431 6 C px 91 0.181881 6 C py
3670
136 -0.340328 9 O py 135 0.319374 9 O px
3671
165 0.282499 11 O px 90 0.235569 6 C px
3672
120 0.221025 8 C px 91 -0.209273 6 C py
3678
3674
Vector 38 Occ=2.000000D+00 E=-4.731191D-01 Symmetry=a2'
3679
MO Center= 3.2D-14, -1.4D-14, 3.2D-30, r^2= 7.9D+00
3680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3681
----- ------------ --------------- ----- ------------ ---------------
3682
165 0.353865 11 O px 151 -0.353865 10 O py
3683
135 -0.259047 9 O px 136 0.259047 9 O py
3684
120 0.217557 8 C px 106 -0.217557 7 C py
3685
91 0.159263 6 C py 90 -0.159263 6 C px
3687
Vector 39 Occ=2.000000D+00 E=-4.713597D-01 Symmetry=e"
3688
MO Center= 7.8D-01, -4.4D-01, -2.0D-15, r^2= 7.2D+00
3689
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3690
----- ------------ --------------- ----- ------------ ---------------
3691
167 0.394631 11 O pz 137 -0.340311 9 O pz
3692
76 -0.267263 5 O py 61 0.267263 4 O py
3693
122 0.239481 8 C pz 92 -0.206517 6 C pz
3694
170 0.150502 11 O pz
3696
Vector 40 Occ=2.000000D+00 E=-4.713597D-01 Symmetry=e"
3697
MO Center= -7.8D-01, 4.4D-01, 1.7D-16, r^2= 7.2D+00
3698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3699
----- ------------ --------------- ----- ------------ ---------------
3700
152 -0.424319 10 O pz 75 0.267263 5 O px
3701
60 -0.267263 4 O px 137 0.259202 9 O pz
3702
107 -0.257497 7 C pz 167 0.165117 11 O pz
3703
155 -0.161824 10 O pz 92 0.157296 6 C pz
3675
MO Center= -1.7D-16, 2.1D-15, -7.1D-29, r^2= 7.9D+00
3676
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3677
----- ------------ --------------- ----- ------------ ---------------
3678
151 0.353865 10 O py 165 -0.353865 11 O px
3679
135 0.259047 9 O px 136 -0.259047 9 O py
3680
106 0.217557 7 C py 120 -0.217557 8 C px
3681
91 -0.159263 6 C py 90 0.159263 6 C px
3683
Vector 39 Occ=2.000000D+00 E=-4.713598D-01 Symmetry=e"
3684
MO Center= -1.2D-01, 8.8D-01, 2.8D-15, r^2= 7.2D+00
3685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3686
----- ------------ --------------- ----- ------------ ---------------
3687
137 0.382923 9 O pz 152 -0.356613 10 O pz
3688
60 -0.255721 4 O px 75 0.255721 5 O px
3689
92 0.232376 6 C pz 107 -0.216410 7 C pz
3691
Vector 40 Occ=2.000000D+00 E=-4.713598D-01 Symmetry=e"
3692
MO Center= 1.2D-01, -8.8D-01, 3.4D-15, r^2= 7.2D+00
3693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3694
----- ------------ --------------- ----- ------------ ---------------
3695
167 0.426972 11 O pz 122 0.259107 8 C pz
3696
61 0.255721 4 O py 76 -0.255721 5 O py
3697
152 -0.236271 10 O pz 137 -0.190701 9 O pz
3698
170 0.162836 11 O pz
3705
3700
Vector 41 Occ=2.000000D+00 E=-4.706161D-01 Symmetry=a1'
3706
MO Center= -1.5D-14, 2.9D-15, 5.3D-15, r^2= 3.5D+00
3701
MO Center= -3.4D-15, 4.9D-16, -1.9D-16, r^2= 3.5D+00
3707
3702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3708
3703
----- ------------ --------------- ----- ------------ ---------------
3709
20 0.461364 1 Fe dzz 15 -0.231252 1 Fe dxx
3710
18 -0.231252 1 Fe dyy 105 0.216479 7 C px
3711
121 0.216479 8 C py 32 0.206790 2 C pz
3712
47 -0.206790 3 C pz 150 -0.167528 10 O px
3713
166 -0.167528 11 O py 90 -0.158474 6 C px
3704
20 -0.461364 1 Fe dzz 15 0.231252 1 Fe dxx
3705
18 0.231252 1 Fe dyy 105 -0.216479 7 C px
3706
121 -0.216479 8 C py 32 -0.206790 2 C pz
3707
47 0.206790 3 C pz 150 0.167528 10 O px
3708
166 0.167528 11 O py 90 0.158474 6 C px
3715
3710
Vector 42 Occ=2.000000D+00 E=-4.558133D-01 Symmetry=e'
3716
MO Center= 3.8D-02, 4.6D-01, 3.5D-15, r^2= 5.1D+00
3711
MO Center= -4.2D-01, -1.9D-01, 9.6D-14, r^2= 5.1D+00
3717
3712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3718
3713
----- ------------ --------------- ----- ------------ ---------------
3719
16 0.460301 1 Fe dxy 105 0.248114 7 C px
3720
91 0.242850 6 C py 60 0.225733 4 O px
3721
75 0.225733 5 O px 90 0.217138 6 C px
3722
150 -0.211999 10 O px 135 -0.201283 9 O px
3714
105 0.319849 7 C px 121 -0.263667 8 C py
3715
18 0.241106 1 Fe dyy 15 -0.241106 1 Fe dxx
3716
150 -0.225119 10 O px 60 0.204806 4 O px
3717
75 0.204806 5 O px 103 0.170429 7 C s
3718
166 0.170156 11 O py
3725
3720
Vector 43 Occ=2.000000D+00 E=-4.558133D-01 Symmetry=e'
3726
MO Center= -3.8D-02, -4.6D-01, -1.9D-15, r^2= 5.1D+00
3721
MO Center= 4.2D-01, 1.9D-01, -1.4D-15, r^2= 5.1D+00
3727
3722
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3728
3723
----- ------------ --------------- ----- ------------ ---------------
3729
121 -0.332036 8 C py 166 0.241032 11 O py
3730
18 0.230151 1 Fe dyy 15 -0.230151 1 Fe dxx
3731
76 -0.225733 5 O py 61 -0.225733 4 O py
3732
105 0.224966 7 C px 118 -0.178230 8 C s
3733
16 -0.168809 1 Fe dxy
3724
16 0.482211 1 Fe dxy 90 0.247687 6 C px
3725
91 0.234196 6 C py 121 0.206519 8 C py
3726
61 0.204806 4 O py 76 0.204806 5 O py
3727
136 -0.195488 9 O py 166 -0.185913 11 O py
3728
88 -0.177925 6 C s 135 -0.164628 9 O px
3735
3730
Vector 44 Occ=2.000000D+00 E=-4.390637D-01 Symmetry=a2"
3736
MO Center= -6.6D-16, 1.0D-15, -3.7D-15, r^2= 5.9D+00
3731
MO Center= 6.7D-15, -2.8D-15, 9.9D-16, r^2= 5.9D+00
3737
3732
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3738
3733
----- ------------ --------------- ----- ------------ ---------------
3739
47 -0.297681 3 C pz 32 -0.297681 2 C pz
3740
137 -0.257650 9 O pz 152 -0.257650 10 O pz
3741
167 -0.257650 11 O pz 14 0.224086 1 Fe pz
3742
77 0.210404 5 O pz 62 0.210404 4 O pz
3743
11 0.175939 1 Fe pz 43 -0.173711 3 C s
3734
32 0.297681 2 C pz 47 0.297681 3 C pz
3735
167 0.257650 11 O pz 137 0.257650 9 O pz
3736
152 0.257650 10 O pz 14 -0.224086 1 Fe pz
3737
62 -0.210404 4 O pz 77 -0.210404 5 O pz
3738
11 -0.175939 1 Fe pz 28 -0.173711 2 C s
3745
3740
Vector 45 Occ=2.000000D+00 E=-3.196134D-01 Symmetry=e"
3746
MO Center= 1.1D-01, 8.3D-02, 1.4D-16, r^2= 2.4D+00
3741
MO Center= -1.2D-01, 5.4D-02, -9.1D-17, r^2= 2.4D+00
3747
3742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3748
3743
----- ------------ --------------- ----- ------------ ---------------
3749
19 -1.041207 1 Fe dyz 17 -0.924352 1 Fe dxz
3750
25 0.308404 1 Fe dyz 23 0.273792 1 Fe dxz
3751
137 -0.186141 9 O pz
3744
17 1.368655 1 Fe dxz 23 -0.405394 1 Fe dxz
3745
19 -0.255579 1 Fe dyz 75 -0.186820 5 O px
3746
60 0.186820 4 O px 152 -0.185915 10 O pz
3753
3748
Vector 46 Occ=2.000000D+00 E=-3.196134D-01 Symmetry=e"
3754
MO Center= -1.1D-01, -8.3D-02, 1.3D-16, r^2= 2.4D+00
3749
MO Center= 1.2D-01, -5.4D-02, -5.5D-15, r^2= 2.4D+00
3755
3750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3756
3751
----- ------------ --------------- ----- ------------ ---------------
3757
17 1.041207 1 Fe dxz 19 -0.924352 1 Fe dyz
3758
23 -0.308404 1 Fe dxz 25 0.273792 1 Fe dyz
3759
152 -0.166736 10 O pz 167 0.155670 11 O pz
3752
19 -1.368655 1 Fe dyz 25 0.405394 1 Fe dyz
3753
17 -0.255579 1 Fe dxz 76 0.186820 5 O py
3754
61 -0.186820 4 O py 167 0.168196 11 O pz
3755
137 -0.153817 9 O pz
3761
3757
Vector 47 Occ=2.000000D+00 E=-2.612712D-01 Symmetry=e'
3762
MO Center= 2.0D-01, 3.2D-01, 1.0D-18, r^2= 2.7D+00
3758
MO Center= -3.7D-01, -7.0D-02, 1.6D-15, r^2= 2.7D+00
3763
3759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3764
3760
----- ------------ --------------- ----- ------------ ---------------
3765
18 0.598194 1 Fe dyy 15 -0.598194 1 Fe dxx
3766
13 -0.317493 1 Fe py 12 0.251752 1 Fe px
3767
135 -0.175458 9 O px 136 0.162763 9 O py
3761
16 1.150946 1 Fe dxy 13 0.358178 1 Fe py
3762
151 -0.231210 10 O py 12 0.189446 1 Fe px
3763
15 0.177313 1 Fe dxx 18 -0.177313 1 Fe dyy
3764
165 -0.173064 11 O px 106 0.156369 7 C py
3765
22 -0.151885 1 Fe dxy
3769
3767
Vector 48 Occ=2.000000D+00 E=-2.612712D-01 Symmetry=e'
3770
MO Center= -2.0D-01, -3.2D-01, 2.9D-15, r^2= 2.7D+00
3768
MO Center= 3.7D-01, 7.0D-02, 3.8D-15, r^2= 2.7D+00
3771
3769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3772
3770
----- ------------ --------------- ----- ------------ ---------------
3773
16 -1.196389 1 Fe dxy 12 -0.317493 1 Fe px
3774
13 -0.251752 1 Fe py 165 0.221446 11 O px
3775
151 0.198791 10 O py 22 0.157882 1 Fe dxy
3776
120 -0.150926 8 C px
3771
15 -0.575473 1 Fe dxx 18 0.575473 1 Fe dyy
3772
12 0.358178 1 Fe px 16 0.354625 1 Fe dxy
3773
13 -0.189446 1 Fe py 136 0.178978 9 O py
3774
165 -0.156639 11 O px
3778
3776
Vector 49 Occ=0.000000D+00 E=-5.813745D-02 Symmetry=e"
3779
MO Center= -3.7D-01, -1.4D-01, 1.3D-16, r^2= 4.5D+00
3777
MO Center= 3.7D-01, 1.5D-01, -7.9D-15, r^2= 4.5D+00
3780
3778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3781
3779
----- ------------ --------------- ----- ------------ ---------------
3782
17 0.813105 1 Fe dxz 19 -0.517081 1 Fe dyz
3783
107 -0.299154 7 C pz 152 0.242322 10 O pz
3784
30 0.238259 2 C px 45 -0.238259 3 C px
3785
122 0.231033 8 C pz 110 -0.225735 7 C pz
3786
75 0.188393 5 O px 60 -0.188393 4 O px
3780
19 0.804290 1 Fe dyz 17 0.530688 1 Fe dxz
3781
92 0.307206 6 C pz 137 -0.248844 9 O pz
3782
46 -0.235676 3 C py 31 0.235676 2 C py
3783
95 0.231811 6 C pz 122 -0.208129 8 C pz
3784
140 -0.192206 9 O pz 76 0.186351 5 O py
3788
3786
Vector 50 Occ=0.000000D+00 E=-5.813745D-02 Symmetry=e"
3789
MO Center= 3.7D-01, 1.4D-01, 7.6D-15, r^2= 4.5D+00
3790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3791
----- ------------ --------------- ----- ------------ ---------------
3792
19 -0.813105 1 Fe dyz 17 -0.517081 1 Fe dxz
3793
92 -0.306103 6 C pz 137 0.247951 9 O pz
3794
31 -0.238259 2 C py 46 0.238259 3 C py
3795
95 -0.230979 6 C pz 122 0.212046 8 C pz
3796
140 0.191516 9 O pz 61 0.188393 4 O py
3798
Vector 51 Occ=0.000000D+00 E=-4.798381D-02 Symmetry=e'
3799
MO Center= -5.4D-02, 2.5D-03, -1.2D-15, r^2= 5.2D+00
3800
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3801
----- ------------ --------------- ----- ------------ ---------------
3802
104 -0.483248 7 C s 45 -0.456495 3 C px
3803
30 -0.456495 2 C px 48 -0.327084 3 C px
3804
33 -0.327084 2 C px 75 0.299435 5 O px
3805
60 0.299435 4 O px 119 0.287107 8 C s
3806
78 0.251827 5 O px 63 0.251827 4 O px
3808
Vector 52 Occ=0.000000D+00 E=-4.798381D-02 Symmetry=e'
3809
MO Center= 5.4D-02, -2.5D-03, 7.7D-15, r^2= 5.2D+00
3810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3811
----- ------------ --------------- ----- ------------ ---------------
3812
31 -0.456495 2 C py 46 -0.456495 3 C py
3813
89 0.444765 6 C s 16 0.444516 1 Fe dxy
3814
119 -0.392245 8 C s 34 -0.327084 2 C py
3815
49 -0.327084 3 C py 61 0.299435 4 O py
3816
76 0.299435 5 O py 22 -0.283997 1 Fe dxy
3787
MO Center= -3.7D-01, -1.5D-01, -3.9D-17, r^2= 4.5D+00
3788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3789
----- ------------ --------------- ----- ------------ ---------------
3790
17 -0.804290 1 Fe dxz 19 0.530688 1 Fe dyz
3791
107 0.297529 7 C pz 152 -0.241006 10 O pz
3792
45 0.235676 3 C px 30 -0.235676 2 C px
3793
122 -0.234567 8 C pz 110 0.224509 7 C pz
3794
167 0.190005 11 O pz 75 -0.186351 5 O px
3796
Vector 51 Occ=0.000000D+00 E=-4.798382D-02 Symmetry=e'
3797
MO Center= 1.9D-02, 5.1D-02, 2.4D-15, r^2= 5.2D+00
3798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3799
----- ------------ --------------- ----- ------------ ---------------
3800
89 -0.475098 6 C s 16 -0.474833 1 Fe dxy
3801
30 0.411619 2 C px 45 0.411619 3 C px
3802
104 0.326579 7 C s 22 0.303366 1 Fe dxy
3803
33 0.294930 2 C px 48 0.294930 3 C px
3804
60 -0.269999 4 O px 75 -0.269999 5 O px
3806
Vector 52 Occ=0.000000D+00 E=-4.798382D-02 Symmetry=e'
3807
MO Center= -1.9D-02, -5.1D-02, 1.1D-14, r^2= 5.2D+00
3808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3809
----- ------------ --------------- ----- ------------ ---------------
3810
119 -0.462849 8 C s 31 -0.411619 2 C py
3811
46 -0.411619 3 C py 104 0.360046 7 C s
3812
34 -0.294930 2 C py 49 -0.294930 3 C py
3813
61 0.269999 4 O py 76 0.269999 5 O py
3814
45 0.265173 3 C px 30 0.265173 2 C px
3818
3816
Vector 53 Occ=0.000000D+00 E=-4.229900D-02 Symmetry=a2"
3819
MO Center= -5.6D-17, 6.1D-16, 1.1D-16, r^2= 5.6D+00
3817
MO Center= -3.6D-14, -7.3D-14, -7.3D-15, r^2= 5.6D+00
3820
3818
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3821
3819
----- ------------ --------------- ----- ------------ ---------------
3822
44 -0.421371 3 C s 29 0.421371 2 C s
3823
92 -0.395299 6 C pz 122 -0.395299 8 C pz
3824
107 -0.395299 7 C pz 95 -0.297393 6 C pz
3825
110 -0.297393 7 C pz 125 -0.297393 8 C pz
3826
14 -0.283481 1 Fe pz 152 0.270818 10 O pz
3820
44 0.421371 3 C s 29 -0.421371 2 C s
3821
122 0.395299 8 C pz 107 0.395299 7 C pz
3822
92 0.395299 6 C pz 125 0.297393 8 C pz
3823
110 0.297393 7 C pz 95 0.297393 6 C pz
3824
14 0.283481 1 Fe pz 167 -0.270818 11 O pz
3828
3826
Vector 54 Occ=0.000000D+00 E=-3.767586D-02 Symmetry=a2'
3829
MO Center= -5.0D-16, -8.3D-16, 1.3D-30, r^2= 5.7D+00
3827
MO Center= -6.1D-16, -1.1D-15, -1.8D-29, r^2= 5.7D+00
3830
3828
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3831
3829
----- ------------ --------------- ----- ------------ ---------------
3832
120 0.421227 8 C px 106 -0.421227 7 C py
3833
109 -0.309370 7 C py 123 0.309370 8 C px
3834
91 0.308359 6 C py 90 -0.308359 6 C px
3835
151 0.271941 10 O py 165 -0.271941 11 O px
3836
154 0.232770 10 O py 168 -0.232770 11 O px
3830
120 -0.421227 8 C px 106 0.421227 7 C py
3831
109 0.309370 7 C py 123 -0.309370 8 C px
3832
90 0.308359 6 C px 91 -0.308359 6 C py
3833
165 0.271941 11 O px 151 -0.271941 10 O py
3834
168 0.232770 11 O px 154 -0.232770 10 O py
3838
3836
Vector 55 Occ=0.000000D+00 E=-3.734804D-02 Symmetry=a1'
3839
MO Center= -4.9D-17, 1.7D-16, -2.2D-15, r^2= 2.1D+00
3837
MO Center= 1.9D-15, -3.4D-15, 6.4D-15, r^2= 2.1D+00
3840
3838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3841
3839
----- ------------ --------------- ----- ------------ ---------------
3842
3840
20 -0.869532 1 Fe dzz 18 0.421930 1 Fe dyy
3843
15 0.421930 1 Fe dxx 44 -0.235572 3 C s
3844
29 -0.235572 2 C s 104 0.228001 7 C s
3845
89 0.228001 6 C s 119 0.228001 8 C s
3841
15 0.421930 1 Fe dxx 29 -0.235572 2 C s
3842
44 -0.235572 3 C s 119 0.228001 8 C s
3843
89 0.228001 6 C s 104 0.228001 7 C s
3846
3844
26 -0.176895 1 Fe dzz 28 -0.160290 2 C s
3848
3846
Vector 56 Occ=0.000000D+00 E=-2.766235D-02 Symmetry=e'
3849
MO Center= -3.3D-01, -5.5D-01, -9.8D-15, r^2= 4.2D+00
3847
MO Center= 5.9D-01, 2.6D-01, 3.5D-16, r^2= 4.2D+00
3850
3848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3851
3849
----- ------------ --------------- ----- ------------ ---------------
3852
16 0.921599 1 Fe dxy 120 -0.418129 8 C px
3853
106 -0.357270 7 C py 123 -0.290238 8 C px
3854
165 0.288094 11 O px 109 -0.251484 7 C py
3855
151 0.244291 10 O py 168 0.228140 11 O px
3856
154 0.193876 10 O py 89 0.164702 6 C s
3850
18 0.456739 1 Fe dyy 15 -0.456739 1 Fe dxx
3851
90 -0.337282 6 C px 91 0.323718 6 C py
3852
120 -0.308512 8 C px 135 0.237902 9 O px
3853
94 0.227220 6 C py 93 -0.223832 6 C px
3854
136 -0.221695 9 O py 165 0.219689 11 O px
3858
3856
Vector 57 Occ=0.000000D+00 E=-2.766235D-02 Symmetry=e'
3859
MO Center= 3.3D-01, 5.5D-01, -4.1D-15, r^2= 4.2D+00
3860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3861
----- ------------ --------------- ----- ------------ ---------------
3862
18 -0.460800 1 Fe dyy 15 0.460800 1 Fe dxx
3863
91 -0.338133 6 C py 90 0.328743 6 C px
3864
106 -0.288723 7 C py 136 0.237451 9 O py
3865
93 0.228704 6 C px 94 -0.226358 6 C py
3866
135 -0.226232 9 O px 151 0.206171 10 O py
3868
Vector 58 Occ=0.000000D+00 E= 4.415673D-03 Symmetry=e"
3869
MO Center= 3.5D-01, -4.0D-01, -7.7D-17, r^2= 5.3D+00
3870
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3871
----- ------------ --------------- ----- ------------ ---------------
3872
122 -0.486130 8 C pz 125 -0.479879 8 C pz
3873
46 0.408280 3 C py 31 -0.408280 2 C py
3874
92 0.339459 6 C pz 95 0.335094 6 C pz
3875
34 -0.288939 2 C py 49 0.288939 3 C py
3876
170 0.282370 11 O pz 167 0.272176 11 O pz
3878
Vector 59 Occ=0.000000D+00 E= 4.415673D-03 Symmetry=e"
3879
MO Center= -3.5D-01, 4.0D-01, 7.8D-16, r^2= 5.3D+00
3880
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3881
----- ------------ --------------- ----- ------------ ---------------
3882
107 -0.476654 7 C pz 110 -0.470525 7 C pz
3883
30 -0.408280 2 C px 45 0.408280 3 C px
3884
92 0.365348 6 C pz 95 0.360650 6 C pz
3885
48 0.288939 3 C px 33 -0.288939 2 C px
3886
155 0.276866 10 O pz 152 0.266871 10 O pz
3857
MO Center= -5.9D-01, -2.6D-01, -4.9D-16, r^2= 4.2D+00
3858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3859
----- ------------ --------------- ----- ------------ ---------------
3860
16 -0.913478 1 Fe dxy 106 0.428238 7 C py
3861
120 0.340328 8 C px 109 0.296464 7 C py
3862
151 -0.295483 10 O py 123 0.240484 8 C px
3863
154 -0.233896 10 O py 165 -0.232211 11 O px
3864
168 -0.184401 11 O px 89 -0.163250 6 C s
3866
Vector 58 Occ=0.000000D+00 E= 4.415671D-03 Symmetry=e"
3867
MO Center= 3.1D-01, -4.4D-01, -3.2D-15, r^2= 5.3D+00
3868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3869
----- ------------ --------------- ----- ------------ ---------------
3870
122 -0.491098 8 C pz 125 -0.484783 8 C pz
3871
46 0.407015 3 C py 31 -0.407015 2 C py
3872
92 0.320721 6 C pz 95 0.316596 6 C pz
3873
49 0.288044 3 C py 34 -0.288044 2 C py
3874
170 0.285255 11 O pz 167 0.274958 11 O pz
3876
Vector 59 Occ=0.000000D+00 E= 4.415671D-03 Symmetry=e"
3877
MO Center= -3.1D-01, 4.4D-01, -1.7D-16, r^2= 5.3D+00
3878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3879
----- ------------ --------------- ----- ------------ ---------------
3880
107 -0.468704 7 C pz 110 -0.462676 7 C pz
3881
45 0.407015 3 C px 30 -0.407015 2 C px
3882
92 0.381903 6 C pz 95 0.376992 6 C pz
3883
33 -0.288044 2 C px 48 0.288044 3 C px
3884
155 0.272248 10 O pz 152 0.262420 10 O pz
3888
3886
Vector 60 Occ=0.000000D+00 E= 3.272098D-02 Symmetry=a1'
3889
MO Center= -4.1D-14, -9.4D-15, 1.4D-14, r^2= 1.1D+01
3887
MO Center= 1.6D-14, 3.8D-15, -1.0D-14, r^2= 1.1D+01
3890
3888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3891
3889
----- ------------ --------------- ----- ------------ ---------------
3892
5 3.376344 1 Fe s 4 -0.751290 1 Fe s
3893
24 -0.435702 1 Fe dyy 21 -0.435702 1 Fe dxx
3894
44 -0.374762 3 C s 29 -0.374762 2 C s
3895
26 -0.321076 1 Fe dzz 104 -0.275031 7 C s
3896
119 -0.275031 8 C s 89 -0.275031 6 C s
3890
5 -3.376344 1 Fe s 4 0.751290 1 Fe s
3891
24 0.435702 1 Fe dyy 21 0.435702 1 Fe dxx
3892
44 0.374762 3 C s 29 0.374762 2 C s
3893
26 0.321076 1 Fe dzz 104 0.275031 7 C s
3894
119 0.275031 8 C s 89 0.275031 6 C s
3898
3896
Vector 61 Occ=0.000000D+00 E= 1.338210D-01 Symmetry=a2"
3899
MO Center= -7.2D-16, -5.6D-16, -1.7D-14, r^2= 1.0D+01
3897
MO Center= 1.4D-16, -6.7D-16, 1.1D-14, r^2= 1.0D+01
3900
3898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3901
3899
----- ------------ --------------- ----- ------------ ---------------
3902
50 1.559044 3 C pz 35 1.559044 2 C pz
3903
74 1.028019 5 O s 59 -1.028019 4 O s
3904
14 0.788727 1 Fe pz 95 0.423957 6 C pz
3905
125 0.423957 8 C pz 110 0.423957 7 C pz
3906
44 0.273943 3 C s 29 -0.273943 2 C s
3900
35 -1.559044 2 C pz 50 -1.559044 3 C pz
3901
59 1.028019 4 O s 74 -1.028019 5 O s
3902
14 -0.788727 1 Fe pz 95 -0.423957 6 C pz
3903
110 -0.423957 7 C pz 125 -0.423957 8 C pz
3904
29 0.273943 2 C s 44 -0.273943 3 C s
3908
3906
Vector 62 Occ=0.000000D+00 E= 1.567596D-01 Symmetry=e'
3909
MO Center= -3.9D-01, -9.3D-01, -1.6D-16, r^2= 9.5D+00
3907
MO Center= 1.0D+00, -8.9D-02, 1.3D-15, r^2= 9.5D+00
3910
3908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3911
3909
----- ------------ --------------- ----- ------------ ---------------
3912
124 1.453478 8 C py 164 1.291958 11 O s
3913
108 -1.127774 7 C px 149 -1.027922 10 O s
3914
109 0.490298 7 C py 123 -0.481808 8 C px
3915
94 0.412465 6 C py 49 0.358578 3 C py
3916
34 0.358578 2 C py 119 -0.330486 8 C s
3910
124 -1.319637 8 C py 134 1.236853 9 O s
3911
164 -1.118820 11 O s 94 -1.117454 6 C py
3912
93 -0.952179 6 C px 49 -0.405818 3 C py
3913
34 -0.405818 2 C py 89 -0.316390 6 C s
3914
119 0.286197 8 C s 109 -0.229565 7 C py
3918
3916
Vector 63 Occ=0.000000D+00 E= 1.567596D-01 Symmetry=e'
3919
MO Center= 3.9D-01, 9.3D-01, -3.2D-16, r^2= 9.5D+00
3917
MO Center= -1.0D+00, 8.9D-02, 1.5D-16, r^2= 9.5D+00
3920
3918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3921
3919
----- ------------ --------------- ----- ------------ ---------------
3922
134 1.339383 9 O s 93 -1.158362 6 C px
3923
94 -1.082837 6 C py 108 -1.080529 7 C px
3924
149 -0.898353 10 O s 124 -0.571682 8 C py
3925
164 -0.441030 11 O s 48 -0.358578 3 C px
3926
33 -0.358578 2 C px 89 -0.342618 6 C s
3920
108 1.548206 7 C px 149 1.360048 10 O s
3921
124 -0.835449 8 C py 164 -0.782244 11 O s
3922
93 0.660317 6 C px 134 -0.577805 9 O s
3923
123 0.458134 8 C px 109 -0.439556 7 C py
3924
48 0.405818 3 C px 33 0.405818 2 C px
3928
3926
Vector 64 Occ=0.000000D+00 E= 1.847921D-01 Symmetry=a1'
3929
MO Center= -3.8D-14, -7.1D-14, -4.4D-15, r^2= 8.9D+00
3927
MO Center= -1.5D-14, 5.5D-14, 5.8D-15, r^2= 8.9D+00
3930
3928
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3931
3929
----- ------------ --------------- ----- ------------ ---------------
3932
26 -2.465927 1 Fe dzz 29 1.836194 2 C s
3933
44 1.836194 3 C s 89 -1.348807 6 C s
3934
104 -1.348807 7 C s 119 -1.348807 8 C s
3935
21 1.194690 1 Fe dxx 24 1.194690 1 Fe dyy
3936
35 -1.056280 2 C pz 50 1.056280 3 C pz
3930
26 2.465927 1 Fe dzz 29 -1.836194 2 C s
3931
44 -1.836194 3 C s 119 1.348807 8 C s
3932
89 1.348807 6 C s 104 1.348807 7 C s
3933
24 -1.194690 1 Fe dyy 21 -1.194690 1 Fe dxx
3934
35 1.056280 2 C pz 50 -1.056280 3 C pz
3938
3936
Vector 65 Occ=0.000000D+00 E= 2.349075D-01 Symmetry=e'
3939
MO Center= -6.3D-01, -3.0D-01, 9.1D-17, r^2= 6.5D+00
3937
MO Center= -5.0D-01, -4.9D-01, 5.3D-17, r^2= 6.5D+00
3940
3938
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3941
3939
----- ------------ --------------- ----- ------------ ---------------
3942
22 -3.090315 1 Fe dxy 89 2.267359 6 C s
3943
13 -1.526611 1 Fe py 119 -1.468445 8 C s
3944
12 -1.081896 1 Fe px 104 -0.798914 7 C s
3945
94 -0.733234 6 C py 93 -0.681734 6 C px
3946
124 -0.669076 8 C py 106 -0.521479 7 C py
3940
22 -3.134845 1 Fe dxy 89 2.300030 6 C s
3941
13 -1.331184 1 Fe py 12 -1.314910 1 Fe px
3942
119 -1.162265 8 C s 104 -1.137765 7 C s
3943
94 -0.718621 6 C py 93 -0.716736 6 C px
3944
124 -0.543800 8 C py 108 -0.533702 7 C px
3948
3946
Vector 66 Occ=0.000000D+00 E= 2.349075D-01 Symmetry=e'
3949
MO Center= 6.3D-01, 3.0D-01, -4.1D-17, r^2= 6.5D+00
3947
MO Center= 5.0D-01, 4.9D-01, 1.1D-16, r^2= 6.5D+00
3950
3948
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3951
3949
----- ------------ --------------- ----- ------------ ---------------
3952
104 -2.156867 7 C s 119 1.770314 8 C s
3953
21 1.545157 1 Fe dxx 24 -1.545157 1 Fe dyy
3954
12 -1.526611 1 Fe px 13 1.081896 1 Fe py
3955
108 -0.899866 7 C px 124 0.718776 8 C py
3956
22 -0.526856 1 Fe dxy 90 -0.401817 6 C px
3950
104 1.998957 7 C s 119 -1.984812 8 C s
3951
21 -1.567422 1 Fe dxx 24 1.567422 1 Fe dyy
3952
12 1.331184 1 Fe px 13 -1.314910 1 Fe py
3953
108 0.824296 7 C px 124 -0.817670 8 C py
3954
90 0.407291 6 C px 91 -0.407267 6 C py
3958
3956
Vector 67 Occ=0.000000D+00 E= 2.598493D-01 Symmetry=a1'
3959
MO Center= -3.2D-14, 3.4D-14, 6.1D-15, r^2= 1.0D+01
3957
MO Center= -7.8D-15, -3.3D-14, -2.1D-14, r^2= 1.0D+01
3960
3958
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3961
3959
----- ------------ --------------- ----- ------------ ---------------
3962
108 -0.956784 7 C px 124 -0.956784 8 C py
3963
89 0.956135 6 C s 104 0.956135 7 C s
3964
119 0.956135 8 C s 134 -0.940296 9 O s
3965
149 -0.940296 10 O s 164 -0.940296 11 O s
3960
124 -0.956784 8 C py 108 -0.956784 7 C px
3961
104 0.956135 7 C s 89 0.956135 6 C s
3962
119 0.956135 8 C s 149 -0.940296 10 O s
3963
164 -0.940296 11 O s 134 -0.940296 9 O s
3966
3964
21 -0.858482 1 Fe dxx 24 -0.858482 1 Fe dyy
3968
3966
Vector 68 Occ=0.000000D+00 E= 2.714057D-01 Symmetry=e"
3969
MO Center= 5.5D-02, -2.0D-01, -1.1D-15, r^2= 7.3D+00
3967
MO Center= -1.6D-01, 1.2D-01, -1.3D-15, r^2= 7.3D+00
3970
3968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3971
3969
----- ------------ --------------- ----- ------------ ---------------
3972
25 5.586957 1 Fe dyz 125 1.889755 8 C pz
3973
23 -1.474891 1 Fe dxz 49 1.409843 3 C py
3974
34 -1.409843 2 C py 95 -0.950932 6 C pz
3975
110 -0.938823 7 C pz 33 0.372182 2 C px
3976
48 -0.372182 3 C px 19 0.279551 1 Fe dyz
3970
23 -5.763539 1 Fe dxz 110 -1.855700 7 C pz
3971
48 -1.454403 3 C px 33 1.454403 2 C px
3972
95 1.237207 6 C pz 125 0.618492 8 C pz
3973
25 0.413546 1 Fe dyz 17 -0.288386 1 Fe dxz
3974
107 0.268667 7 C pz 155 0.253637 10 O pz
3978
3976
Vector 69 Occ=0.000000D+00 E= 2.714057D-01 Symmetry=e"
3979
MO Center= -5.5D-02, 2.0D-01, -2.2D-15, r^2= 7.3D+00
3977
MO Center= 1.6D-01, -1.2D-01, -6.7D-16, r^2= 7.3D+00
3980
3978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3981
3979
----- ------------ --------------- ----- ------------ ---------------
3982
23 -5.586957 1 Fe dxz 110 -1.640072 7 C pz
3983
95 1.633081 6 C pz 25 -1.474891 1 Fe dyz
3984
48 -1.409843 3 C px 33 1.409843 2 C px
3985
34 0.372182 2 C py 49 -0.372182 3 C py
3986
17 -0.279551 1 Fe dxz 107 0.237449 7 C pz
3980
25 -5.763539 1 Fe dyz 125 -1.785691 8 C pz
3981
34 1.454403 2 C py 49 -1.454403 3 C py
3982
95 1.428476 6 C pz 23 -0.413546 1 Fe dxz
3983
110 0.357215 7 C pz 19 -0.288386 1 Fe dyz
3984
122 0.258531 8 C pz 170 0.244068 11 O pz
3988
3986
Vector 70 Occ=0.000000D+00 E= 2.950052D-01 Symmetry=a1'
3989
MO Center= -3.3D-14, -3.5D-15, -1.8D-13, r^2= 9.0D+00
3987
MO Center= -2.0D-15, -4.9D-15, 1.5D-16, r^2= 9.0D+00
3990
3988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3991
3989
----- ------------ --------------- ----- ------------ ---------------
3992
5 -5.529653 1 Fe s 26 2.802910 1 Fe dzz
3993
24 1.842435 1 Fe dyy 21 1.842435 1 Fe dxx
3994
4 0.600265 1 Fe s 29 -0.532056 2 C s
3995
44 -0.532056 3 C s 59 0.383214 4 O s
3996
74 0.383214 5 O s 50 0.365038 3 C pz
3990
5 5.529653 1 Fe s 26 -2.802911 1 Fe dzz
3991
21 -1.842435 1 Fe dxx 24 -1.842435 1 Fe dyy
3992
4 -0.600265 1 Fe s 29 0.532056 2 C s
3993
44 0.532056 3 C s 59 -0.383214 4 O s
3994
74 -0.383214 5 O s 50 -0.365038 3 C pz
3998
3996
Vector 71 Occ=0.000000D+00 E= 3.113840D-01 Symmetry=e"
3999
MO Center= -8.6D-02, 1.4D-02, 3.5D-15, r^2= 6.5D+00
3997
MO Center= -6.2D-02, 6.2D-02, -2.1D-15, r^2= 6.5D+00
4000
3998
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4001
3999
----- ------------ --------------- ----- ------------ ---------------
4002
25 1.053131 1 Fe dyz 31 -0.519058 2 C py
4003
46 0.519058 3 C py 34 0.460534 2 C py
4004
49 -0.460534 3 C py 23 0.339879 1 Fe dxz
4005
92 -0.320687 6 C pz 122 0.302544 8 C pz
4006
95 -0.227802 6 C pz 125 0.214914 8 C pz
4000
25 -1.106616 1 Fe dyz 31 0.545420 2 C py
4001
46 -0.545420 3 C py 49 0.483923 3 C py
4002
34 -0.483923 2 C py 122 -0.347894 8 C pz
4003
92 0.255055 6 C pz 125 -0.247128 8 C pz
4004
170 0.201203 11 O pz 95 0.181179 6 C pz
4008
4006
Vector 72 Occ=0.000000D+00 E= 3.113840D-01 Symmetry=e"
4009
MO Center= 8.6D-02, -1.4D-02, -1.0D-16, r^2= 6.5D+00
4007
MO Center= 6.2D-02, -6.2D-02, 6.6D-17, r^2= 6.5D+00
4010
4008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4011
4009
----- ------------ --------------- ----- ------------ ---------------
4012
23 -1.053131 1 Fe dxz 30 0.519058 2 C px
4013
45 -0.519058 3 C px 33 -0.460534 2 C px
4014
48 0.460534 3 C px 107 -0.359823 7 C pz
4015
25 0.339879 1 Fe dyz 110 -0.255602 7 C pz
4016
155 0.208102 10 O pz 122 0.195624 8 C pz
4010
23 -1.106616 1 Fe dxz 30 0.545420 2 C px
4011
45 -0.545420 3 C px 33 -0.483923 2 C px
4012
48 0.483923 3 C px 107 -0.348113 7 C pz
4013
92 0.254458 6 C pz 110 -0.247283 7 C pz
4014
155 0.201329 10 O pz 95 0.180755 6 C pz
4018
4016
Vector 73 Occ=0.000000D+00 E= 3.431391D-01 Symmetry=a2"
4019
MO Center= -1.4D-15, -1.7D-16, -1.3D-13, r^2= 1.1D+01
4017
MO Center= 1.7D-16, 4.5D-15, 1.1D-14, r^2= 1.1D+01
4020
4018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4021
4019
----- ------------ --------------- ----- ------------ ---------------
4022
14 -2.483282 1 Fe pz 50 -1.471747 3 C pz
4023
35 -1.471747 2 C pz 74 -0.814537 5 O s
4024
59 0.814537 4 O s 110 0.759755 7 C pz
4025
95 0.759755 6 C pz 125 0.759755 8 C pz
4026
29 0.751420 2 C s 44 -0.751420 3 C s
4020
14 -2.483282 1 Fe pz 35 -1.471747 2 C pz
4021
50 -1.471747 3 C pz 59 0.814537 4 O s
4022
74 -0.814537 5 O s 95 0.759755 6 C pz
4023
125 0.759755 8 C pz 110 0.759755 7 C pz
4024
44 -0.751420 3 C s 29 0.751420 2 C s
4028
4026
Vector 74 Occ=0.000000D+00 E= 3.456019D-01 Symmetry=e'
4029
MO Center= -1.1D-01, 4.8D-01, 1.1D-14, r^2= 8.6D+00
4027
MO Center= 4.6D-01, 1.9D-01, -3.2D-15, r^2= 8.6D+00
4030
4028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4031
4029
----- ------------ --------------- ----- ------------ ---------------
4032
22 2.779913 1 Fe dxy 12 -1.696988 1 Fe px
4033
123 1.246468 8 C px 94 -1.197704 6 C py
4034
109 0.910874 7 C py 134 0.852406 9 O s
4035
108 -0.842459 7 C px 149 -0.835382 10 O s
4036
21 -0.770437 1 Fe dxx 24 0.770437 1 Fe dyy
4030
22 3.118364 1 Fe dxy 13 -1.466211 1 Fe py
4031
109 1.276951 7 C py 123 1.143044 8 C px
4032
93 -1.025181 6 C px 12 -0.983262 1 Fe px
4033
134 0.956186 9 O s 89 -0.826956 6 C s
4034
94 -0.673675 6 C py 164 -0.641361 11 O s
4038
4036
Vector 75 Occ=0.000000D+00 E= 3.456019D-01 Symmetry=e'
4039
MO Center= 1.1D-01, -4.8D-01, 2.3D-16, r^2= 8.6D+00
4037
MO Center= -4.6D-01, -1.9D-01, -8.8D-16, r^2= 8.6D+00
4040
4038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4041
4039
----- ------------ --------------- ----- ------------ ---------------
4042
13 -1.696988 1 Fe py 22 1.540873 1 Fe dxy
4043
24 -1.389957 1 Fe dyy 21 1.389957 1 Fe dxx
4044
93 -1.214382 6 C px 124 -1.188308 8 C py
4045
164 -0.974445 11 O s 109 0.900620 7 C py
4046
108 0.894196 7 C px 119 0.842747 8 C s
4040
21 1.559182 1 Fe dxx 24 -1.559182 1 Fe dyy
4041
12 1.466211 1 Fe px 108 1.226700 7 C px
4042
124 -1.109345 8 C py 94 1.058880 6 C py
4043
13 -0.983262 1 Fe py 149 0.922344 10 O s
4044
104 -0.797688 7 C s 164 -0.733818 11 O s
4048
4046
Vector 76 Occ=0.000000D+00 E= 3.734220D-01 Symmetry=a1'
4049
MO Center= 9.2D-15, -8.9D-14, 2.0D-13, r^2= 1.2D+01
4047
MO Center= 9.1D-14, -5.8D-14, 1.5D-13, r^2= 1.2D+01
4050
4048
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4051
4049
----- ------------ --------------- ----- ------------ ---------------
4052
44 -4.784428 3 C s 29 -4.784428 2 C s
4053
26 4.168209 1 Fe dzz 5 1.834918 1 Fe s
4054
59 1.581438 4 O s 74 1.581438 5 O s
4055
21 -1.247835 1 Fe dxx 24 -1.247835 1 Fe dyy
4056
65 -0.911161 4 O pz 80 0.911161 5 O pz
4050
29 4.784428 2 C s 44 4.784428 3 C s
4051
26 -4.168209 1 Fe dzz 5 -1.834918 1 Fe s
4052
59 -1.581438 4 O s 74 -1.581438 5 O s
4053
24 1.247835 1 Fe dyy 21 1.247835 1 Fe dxx
4054
65 0.911161 4 O pz 80 -0.911161 5 O pz
4058
4056
Vector 77 Occ=0.000000D+00 E= 3.845110D-01 Symmetry=a2'
4059
MO Center= 1.0D-13, 2.1D-13, -2.6D-17, r^2= 8.3D+00
4057
MO Center= 2.2D-15, -1.6D-15, 3.6D-30, r^2= 8.3D+00
4060
4058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4061
4059
----- ------------ --------------- ----- ------------ ---------------
4062
109 -0.822967 7 C py 123 0.822967 8 C px
4063
93 -0.602454 6 C px 94 0.602454 6 C py
4064
106 0.425295 7 C py 120 -0.425295 8 C px
4065
91 -0.311338 6 C py 90 0.311338 6 C px
4066
108 -0.220513 7 C px 124 0.220513 8 C py
4060
123 -0.822967 8 C px 109 0.822967 7 C py
4061
94 -0.602454 6 C py 93 0.602454 6 C px
4062
106 -0.425295 7 C py 120 0.425295 8 C px
4063
90 -0.311338 6 C px 91 0.311338 6 C py
4064
108 0.220513 7 C px 124 -0.220513 8 C py
4068
4066
Vector 78 Occ=0.000000D+00 E= 3.932118D-01 Symmetry=e'
4069
MO Center= -5.5D-01, -5.3D-01, -3.6D-15, r^2= 7.4D+00
4067
MO Center= -5.5D-01, -5.3D-01, 1.4D-15, r^2= 7.4D+00
4070
4068
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4071
4069
----- ------------ --------------- ----- ------------ ---------------
4072
22 3.951248 1 Fe dxy 109 1.975694 7 C py
4073
123 1.955357 8 C px 13 -0.875080 1 Fe py
4074
12 -0.857483 1 Fe px 49 -0.409438 3 C py
4075
34 -0.409438 2 C py 48 -0.401204 3 C px
4076
33 -0.401204 2 C px 93 -0.332551 6 C px
4070
22 3.951385 1 Fe dxy 109 1.971421 7 C py
4071
123 1.959766 8 C px 13 -0.871354 1 Fe py
4072
12 -0.861269 1 Fe px 49 -0.407695 3 C py
4073
34 -0.407695 2 C py 33 -0.402976 2 C px
4074
48 -0.402976 3 C px 93 -0.325571 6 C px
4078
4076
Vector 79 Occ=0.000000D+00 E= 3.932118D-01 Symmetry=e'
4079
MO Center= 5.5D-01, 5.3D-01, -7.7D-17, r^2= 7.4D+00
4077
MO Center= 5.5D-01, 5.3D-01, 2.1D-16, r^2= 7.4D+00
4080
4078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4081
4079
----- ------------ --------------- ----- ------------ ---------------
4082
21 1.975624 1 Fe dxx 24 -1.975624 1 Fe dyy
4083
94 1.615757 6 C py 93 -1.609334 6 C px
4084
123 -1.021129 8 C px 109 0.981203 7 C py
4085
12 0.875080 1 Fe px 13 -0.857483 1 Fe py
4086
124 -0.672151 8 C py 108 0.666154 7 C px
4080
21 1.975692 1 Fe dxx 24 -1.975692 1 Fe dyy
4081
94 1.614442 6 C py 93 -1.610761 6 C px
4082
123 -1.012642 8 C px 109 0.989759 7 C py
4083
12 0.871354 1 Fe px 13 -0.861269 1 Fe py
4084
124 -0.670894 8 C py 108 0.667457 7 C px
4088
4086
Vector 80 Occ=0.000000D+00 E= 4.653036D-01 Symmetry=e'
4089
MO Center= 2.6D-02, 1.8D-01, -6.9D-14, r^2= 7.3D+00
4087
MO Center= 1.8D-01, 2.5D-02, 1.2D-13, r^2= 7.3D+00
4090
4088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4091
4089
----- ------------ --------------- ----- ------------ ---------------
4092
22 6.302192 1 Fe dxy 89 -5.093260 6 C s
4093
104 4.011449 7 C s 12 3.318177 1 Fe px
4094
123 1.862607 8 C px 13 1.663729 1 Fe py
4095
93 1.378139 6 C px 108 1.344029 7 C px
4096
119 1.081811 8 C s 21 -1.046451 1 Fe dxx
4090
22 6.297001 1 Fe dxy 89 -5.089066 6 C s
4091
119 4.020246 8 C s 13 3.322277 1 Fe py
4092
109 1.864446 7 C py 12 1.655526 1 Fe px
4093
94 1.380767 6 C py 124 1.345227 8 C py
4094
104 1.068820 7 C s 21 1.054234 1 Fe dxx
4098
4096
Vector 81 Occ=0.000000D+00 E= 4.653036D-01 Symmetry=e'
4099
MO Center= -2.6D-02, -1.8D-01, -2.1D-16, r^2= 7.3D+00
4097
MO Center= -1.8D-01, -2.5D-02, 8.3D-17, r^2= 7.3D+00
4100
4098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4101
4099
----- ------------ --------------- ----- ------------ ---------------
4102
119 -5.256607 8 C s 104 3.565179 7 C s
4103
13 -3.318177 1 Fe py 21 -3.151096 1 Fe dxx
4104
24 3.151096 1 Fe dyy 22 -2.092903 1 Fe dxy
4105
109 -1.712487 7 C py 89 1.691427 6 C s
4106
94 -1.678377 6 C py 12 1.663729 1 Fe px
4100
104 5.259263 7 C s 119 -3.555257 8 C s
4101
12 3.322277 1 Fe px 21 -3.148501 1 Fe dxx
4102
24 3.148501 1 Fe dyy 22 2.108468 1 Fe dxy
4103
123 1.715066 8 C px 89 -1.704007 6 C s
4104
93 1.679526 6 C px 13 -1.655526 1 Fe py
4108
4106
Vector 82 Occ=0.000000D+00 E= 4.660725D-01 Symmetry=a2"
4109
MO Center= -5.0D-15, 3.0D-15, 5.9D-14, r^2= 5.7D+00
4107
MO Center= 7.8D-15, -2.5D-14, -8.4D-14, r^2= 5.7D+00
4110
4108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4111
4109
----- ------------ --------------- ----- ------------ ---------------
4112
4110
14 -4.705612 1 Fe pz 44 -3.549251 3 C s
4113
29 3.549251 2 C s 50 -1.821971 3 C pz
4114
35 -1.821971 2 C pz 80 0.602324 5 O pz
4111
29 3.549251 2 C s 35 -1.821971 2 C pz
4112
50 -1.821971 3 C pz 80 0.602324 5 O pz
4115
4113
65 0.602324 4 O pz 62 0.321104 4 O pz
4116
4114
77 0.321104 5 O pz 11 -0.319126 1 Fe pz
4118
4116
Vector 83 Occ=0.000000D+00 E= 4.708456D-01 Symmetry=e"
4119
MO Center= 3.4D-01, -8.7D-02, 4.1D-14, r^2= 9.0D+00
4117
MO Center= -1.9D-01, 3.0D-01, -1.5D-13, r^2= 9.0D+00
4120
4118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4121
4119
----- ------------ --------------- ----- ------------ ---------------
4122
25 3.368296 1 Fe dyz 34 -1.834462 2 C py
4123
49 1.834462 3 C py 23 0.929678 1 Fe dxz
4124
33 -0.506327 2 C px 48 0.506327 3 C px
4125
95 0.456048 6 C pz 125 -0.452113 8 C pz
4126
92 -0.398822 6 C pz 122 0.395381 8 C pz
4120
23 -3.474957 1 Fe dxz 48 -1.892552 3 C px
4121
33 1.892552 2 C px 110 0.489442 7 C pz
4122
107 -0.428026 7 C pz 95 -0.407619 6 C pz
4123
25 -0.366603 1 Fe dyz 92 0.356470 6 C pz
4124
75 0.268407 5 O px 60 -0.268407 4 O px
4128
4126
Vector 84 Occ=0.000000D+00 E= 4.708456D-01 Symmetry=e"
4129
MO Center= -3.4D-01, 8.7D-02, 1.8D-14, r^2= 9.0D+00
4127
MO Center= 1.9D-01, -3.0D-01, 2.6D-14, r^2= 9.0D+00
4130
4128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4131
4129
----- ------------ --------------- ----- ------------ ---------------
4132
23 -3.368296 1 Fe dxz 33 1.834462 2 C px
4133
48 -1.834462 3 C px 25 0.929678 1 Fe dyz
4134
110 0.524327 7 C pz 49 0.506327 3 C py
4135
34 -0.506327 2 C py 107 -0.458533 7 C pz
4136
125 -0.265571 8 C pz 60 -0.260169 4 O px
4130
25 3.474957 1 Fe dyz 34 -1.892552 2 C py
4131
49 1.892552 3 C py 125 -0.517918 8 C pz
4132
122 0.452929 8 C pz 23 -0.366603 1 Fe dxz
4133
95 0.329820 6 C pz 92 -0.288433 6 C pz
4134
61 0.268407 4 O py 76 -0.268407 5 O py
4138
4136
Vector 85 Occ=0.000000D+00 E= 5.081525D-01 Symmetry=a1'
4139
MO Center= 1.2D-13, 3.9D-14, -2.6D-14, r^2= 1.1D+01
4137
MO Center= 1.0D-13, 1.9D-13, -5.5D-15, r^2= 1.1D+01
4140
4138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4141
4139
----- ------------ --------------- ----- ------------ ---------------
4142
4140
5 3.377989 1 Fe s 4 -2.131419 1 Fe s
4143
26 -1.516131 1 Fe dzz 89 -1.168721 6 C s
4144
119 -1.168721 8 C s 104 -1.168721 7 C s
4145
169 0.821573 11 O py 153 0.821573 10 O px
4141
26 -1.516131 1 Fe dzz 119 -1.168721 8 C s
4142
104 -1.168721 7 C s 89 -1.168721 6 C s
4143
153 0.821573 10 O px 169 0.821573 11 O py
4146
4144
21 -0.627391 1 Fe dxx 24 -0.627391 1 Fe dyy
4365
4363
------------------------------------
4367
4365
Vector 19 Occ=2.000000D+00 E=-2.260077D+00 Symmetry=e'
4368
MO Center= 2.5D-03, -7.3D-04, 2.4D-19, r^2= 2.5D-01
4366
MO Center= -2.2D-03, -1.3D-03, 1.3D-18, r^2= 2.5D-01
4369
4367
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4370
4368
----- ------------ --------------- ----- ------------ ---------------
4371
10 1.041209 1 Fe py 7 -0.392066 1 Fe py
4369
9 0.848528 1 Fe px 10 -0.659498 1 Fe py
4370
6 -0.319512 1 Fe px 7 0.248333 1 Fe py
4374
4372
Vector 20 Occ=2.000000D+00 E=-1.169272D+00 Symmetry=a1'
4375
MO Center= -6.3D-16, -5.9D-16, -1.1D-12, r^2= 7.3D+00
4373
MO Center= 4.3D-19, 1.2D-18, 1.6D-16, r^2= 7.3D+00
4376
4374
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4377
4375
----- ------------ --------------- ----- ------------ ---------------
4378
73 -0.323598 5 O s 58 -0.323598 4 O s
4379
74 0.201251 5 O s 59 0.201251 4 O s
4380
43 0.165310 3 C s 28 0.165310 2 C s
4381
47 -0.163751 3 C pz 32 0.163751 2 C pz
4382
72 0.150439 5 O s 57 0.150439 4 O s
4376
58 0.323598 4 O s 73 0.323598 5 O s
4377
59 -0.201251 4 O s 74 -0.201251 5 O s
4378
28 -0.165310 2 C s 43 -0.165310 3 C s
4379
47 0.163751 3 C pz 32 -0.163751 2 C pz
4380
57 -0.150439 4 O s 72 -0.150439 5 O s
4384
4382
Vector 21 Occ=2.000000D+00 E=-1.169102D+00 Symmetry=a2"
4385
MO Center= -8.9D-18, -1.8D-17, 1.1D-12, r^2= 7.3D+00
4383
MO Center= -3.3D-17, -9.0D-18, -1.8D-15, r^2= 7.3D+00
4386
4384
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4387
4385
----- ------------ --------------- ----- ------------ ---------------
4388
4386
58 -0.326844 4 O s 73 0.326844 5 O s
4389
59 0.191337 4 O s 74 -0.191337 5 O s
4390
28 0.167215 2 C s 43 -0.167215 3 C s
4387
74 -0.191337 5 O s 59 0.191337 4 O s
4388
43 -0.167215 3 C s 28 0.167215 2 C s
4391
4389
32 0.164308 2 C pz 47 0.164308 3 C pz
4392
57 0.150642 4 O s 72 -0.150642 5 O s
4390
72 -0.150642 5 O s 57 0.150642 4 O s
4394
4392
Vector 22 Occ=2.000000D+00 E=-1.157561D+00 Symmetry=a1'
4395
MO Center= -7.0D-12, -4.4D-12, 8.9D-17, r^2= 7.4D+00
4393
MO Center= -1.1D-11, -5.8D-14, 2.8D-16, r^2= 7.4D+00
4396
4394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4397
4395
----- ------------ --------------- ----- ------------ ---------------
4398
148 -0.266361 10 O s 163 -0.266361 11 O s
4399
133 -0.266361 9 O s 149 0.153043 10 O s
4400
164 0.153043 11 O s 134 0.153043 9 O s
4396
148 0.266361 10 O s 163 0.266361 11 O s
4397
133 0.266361 9 O s 149 -0.153043 10 O s
4398
164 -0.153043 11 O s 134 -0.153043 9 O s
4402
4400
Vector 23 Occ=2.000000D+00 E=-1.157497D+00 Symmetry=e'
4403
MO Center= -6.5D-01, -1.2D+00, 4.7D-20, r^2= 5.7D+00
4401
MO Center= 1.2D+00, 5.1D-01, -7.2D-20, r^2= 5.7D+00
4404
4402
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4405
4403
----- ------------ --------------- ----- ------------ ---------------
4406
163 -0.347721 11 O s 148 0.297123 10 O s
4407
164 0.215628 11 O s 149 -0.184251 10 O s
4408
118 0.177703 8 C s 121 -0.170069 8 C py
4409
162 0.161495 11 O s 103 -0.151845 7 C s
4404
133 -0.368718 9 O s 163 0.246899 11 O s
4405
134 0.228648 9 O s 88 0.188434 6 C s
4406
132 0.171247 9 O s 164 -0.153106 11 O s
4411
4408
Vector 24 Occ=2.000000D+00 E=-1.157497D+00 Symmetry=e'
4412
MO Center= 6.5D-01, 1.2D+00, -5.1D-17, r^2= 5.7D+00
4409
MO Center= -1.2D+00, -5.1D-01, -9.2D-17, r^2= 5.7D+00
4413
4410
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4414
4411
----- ------------ --------------- ----- ------------ ---------------
4415
133 0.372300 9 O s 134 -0.230870 9 O s
4416
148 -0.229970 10 O s 88 -0.190265 6 C s
4412
148 0.355427 10 O s 163 -0.283211 11 O s
4413
149 -0.220406 10 O s 103 -0.181641 7 C s
4414
164 0.175624 11 O s 105 0.173832 7 C px
4415
147 -0.165074 10 O s
4419
4417
Vector 25 Occ=2.000000D+00 E=-6.369283D-01 Symmetry=a1'
4420
MO Center= 1.1D-16, 2.8D-17, -1.3D-15, r^2= 5.0D+00
4418
MO Center= -8.3D-17, 1.4D-17, 7.8D-16, r^2= 5.0D+00
4421
4419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4422
4420
----- ------------ --------------- ----- ------------ ---------------
4423
3 -0.253859 1 Fe s 28 -0.224274 2 C s
4424
43 -0.224274 3 C s 29 -0.201926 2 C s
4425
44 -0.201926 3 C s 74 0.156209 5 O s
4421
3 0.253859 1 Fe s 43 0.224274 3 C s
4422
28 0.224274 2 C s 44 0.201926 3 C s
4423
29 0.201926 2 C s 59 -0.156209 4 O s
4428
4426
Vector 26 Occ=2.000000D+00 E=-5.952473D-01 Symmetry=a2"
4429
MO Center= 1.7D-18, 1.1D-18, -4.0D-16, r^2= 8.3D+00
4427
MO Center= -6.1D-17, -2.2D-16, 3.5D-15, r^2= 8.3D+00
4430
4428
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4431
4429
----- ------------ --------------- ----- ------------ ---------------
4432
62 0.330235 4 O pz 77 0.330235 5 O pz
4430
77 0.330235 5 O pz 62 0.330235 4 O pz
4433
4431
28 -0.266858 2 C s 43 0.266858 3 C s
4434
4432
74 -0.255028 5 O s 59 0.255028 4 O s
4435
73 0.202487 5 O s 58 -0.202487 4 O s
4436
29 -0.167619 2 C s 44 0.167619 3 C s
4433
58 -0.202487 4 O s 73 0.202487 5 O s
4434
44 0.167619 3 C s 29 -0.167619 2 C s
4438
4436
Vector 27 Occ=2.000000D+00 E=-5.855568D-01 Symmetry=e'
4439
MO Center= 1.3D+00, 3.9D-01, -7.8D-16, r^2= 6.6D+00
4437
MO Center= -2.7D-01, 1.3D+00, -1.5D-16, r^2= 6.6D+00
4440
4438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4441
4439
----- ------------ --------------- ----- ------------ ---------------
4442
88 0.304155 6 C s 134 -0.264423 9 O s
4443
135 -0.260735 9 O px 136 -0.260378 9 O py
4444
166 -0.253662 11 O py 133 0.225983 9 O s
4445
118 -0.216933 8 C s 164 0.188595 11 O s
4446
16 -0.176958 1 Fe dxy 163 -0.161178 11 O s
4440
150 0.312056 10 O px 88 -0.275546 6 C s
4441
103 0.266788 7 C s 134 0.239551 9 O s
4442
136 0.236403 9 O py 135 0.235694 9 O px
4443
149 -0.231937 10 O s 133 -0.204726 9 O s
4444
148 0.198219 10 O s 16 0.160313 1 Fe dxy
4448
4446
Vector 28 Occ=2.000000D+00 E=-5.855568D-01 Symmetry=e'
4449
MO Center= -1.3D+00, -3.9D-01, 6.9D-16, r^2= 6.6D+00
4447
MO Center= 2.7D-01, -1.3D+00, -2.6D-15, r^2= 6.6D+00
4450
4448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4451
4449
----- ------------ --------------- ----- ------------ ---------------
4452
150 0.352136 10 O px 103 0.300850 7 C s
4453
166 -0.264613 11 O py 149 -0.261550 10 O s
4454
118 -0.225961 8 C s 148 0.223527 10 O s
4455
164 0.196444 11 O s 163 -0.167886 11 O s
4450
166 0.366422 11 O py 118 0.313116 8 C s
4451
164 -0.272214 11 O s 163 0.232641 11 O s
4452
150 -0.192315 10 O px 103 -0.164143 7 C s
4458
4455
Vector 29 Occ=2.000000D+00 E=-5.821889D-01 Symmetry=a1'
4459
MO Center= 5.7D-14, 6.5D-14, 1.5D-16, r^2= 8.7D+00
4456
MO Center= 6.3D-14, -1.1D-13, -5.1D-15, r^2= 8.7D+00
4460
4457
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4461
4458
----- ------------ --------------- ----- ------------ ---------------
4462
62 0.245090 4 O pz 77 -0.245090 5 O pz
4463
150 0.203096 10 O px 166 0.203096 11 O py
4459
77 -0.245090 5 O pz 62 0.245090 4 O pz
4460
166 0.203096 11 O py 150 0.203096 10 O px
4464
4461
74 0.178056 5 O s 59 0.178056 4 O s
4465
29 -0.171094 2 C s 44 -0.171094 3 C s
4466
88 0.164084 6 C s 103 0.164084 7 C s
4462
44 -0.171094 3 C s 29 -0.171094 2 C s
4463
118 0.164084 8 C s 88 0.164084 6 C s
4468
4465
Vector 30 Occ=2.000000D+00 E=-5.267280D-01 Symmetry=a1'
4469
MO Center= 2.6D-15, 2.6D-16, 6.3D-17, r^2= 7.7D+00
4466
MO Center= -1.4D-15, -1.1D-16, -3.5D-15, r^2= 7.7D+00
4470
4467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4471
4468
----- ------------ --------------- ----- ------------ ---------------
4472
62 0.301803 4 O pz 77 -0.301803 5 O pz
4473
47 0.257853 3 C pz 32 -0.257853 2 C pz
4474
166 -0.205653 11 O py 150 -0.205653 10 O px
4475
3 0.194873 1 Fe s 135 0.150549 9 O px
4469
77 0.301803 5 O pz 62 -0.301803 4 O pz
4470
47 -0.257853 3 C pz 32 0.257853 2 C pz
4471
150 0.205653 10 O px 166 0.205653 11 O py
4472
3 -0.194873 1 Fe s 135 -0.150549 9 O px
4473
136 -0.150549 9 O py
4478
4475
Vector 31 Occ=2.000000D+00 E=-5.013346D-01 Symmetry=e"
4479
MO Center= 2.5D-01, -2.8D-01, -3.5D-14, r^2= 6.8D+00
4476
MO Center= 4.0D-02, 3.7D-01, -1.1D-13, r^2= 6.8D+00
4480
4477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4481
4478
----- ------------ --------------- ----- ------------ ---------------
4482
76 -0.331564 5 O py 61 0.331564 4 O py
4483
19 -0.309249 1 Fe dyz 46 -0.247201 3 C py
4484
31 0.247201 2 C py 167 -0.244194 11 O pz
4485
122 -0.194685 8 C pz 137 0.172300 9 O pz
4479
75 0.299187 5 O px 60 -0.299187 4 O px
4480
17 0.279051 1 Fe dxz 137 -0.236702 9 O pz
4481
45 0.223062 3 C px 30 -0.223062 2 C px
4482
152 0.190617 10 O pz 92 -0.188713 6 C pz
4487
4485
Vector 32 Occ=2.000000D+00 E=-5.013346D-01 Symmetry=e"
4488
MO Center= -2.5D-01, 2.8D-01, 4.6D-13, r^2= 6.8D+00
4486
MO Center= -4.0D-02, -3.7D-01, 2.6D-16, r^2= 6.8D+00
4489
4487
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4490
4488
----- ------------ --------------- ----- ------------ ---------------
4491
60 0.331564 4 O px 75 -0.331564 5 O px
4492
17 -0.309249 1 Fe dxz 30 0.247201 2 C px
4493
45 -0.247201 3 C px 152 -0.240463 10 O pz
4494
107 -0.191711 7 C pz 137 0.182494 9 O pz
4489
76 0.299187 5 O py 61 -0.299187 4 O py
4490
19 0.279051 1 Fe dyz 167 0.246713 11 O pz
4491
31 -0.223062 2 C py 46 0.223062 3 C py
4492
122 0.196694 8 C pz 152 -0.163268 10 O pz
4496
4494
Vector 33 Occ=2.000000D+00 E=-4.947804D-01 Symmetry=e'
4497
MO Center= -4.1D-02, -2.1D-01, -5.0D-14, r^2= 7.0D+00
4495
MO Center= -1.1D-01, -1.8D-01, 1.5D-13, r^2= 7.0D+00
4498
4496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4499
4497
----- ------------ --------------- ----- ------------ ---------------
4500
76 -0.320677 5 O py 61 -0.320677 4 O py
4501
46 -0.222087 3 C py 31 -0.222087 2 C py
4502
121 0.188395 8 C py 166 -0.183311 11 O py
4503
75 0.170644 5 O px 60 0.170644 4 O px
4498
76 -0.286996 5 O py 61 -0.286996 4 O py
4499
60 0.222681 4 O px 75 0.222681 5 O px
4500
46 -0.198761 3 C py 31 -0.198761 2 C py
4501
121 0.180466 8 C py 166 -0.170276 11 O py
4502
105 -0.159385 7 C px 30 0.154219 2 C px
4505
4504
Vector 34 Occ=2.000000D+00 E=-4.947804D-01 Symmetry=e'
4506
MO Center= 4.1D-02, 2.1D-01, -4.6D-13, r^2= 7.0D+00
4505
MO Center= 1.1D-01, 1.8D-01, -4.1D-14, r^2= 7.0D+00
4507
4506
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4508
4507
----- ------------ --------------- ----- ------------ ---------------
4509
75 -0.320677 5 O px 60 -0.320677 4 O px
4510
45 -0.222087 3 C px 30 -0.222087 2 C px
4511
76 -0.170644 5 O py 61 -0.170644 4 O py
4512
150 -0.152975 10 O px 16 0.151082 1 Fe dxy
4508
75 0.286996 5 O px 60 0.286996 4 O px
4509
76 0.222681 5 O py 61 0.222681 4 O py
4510
45 0.198761 3 C px 30 0.198761 2 C px
4511
16 -0.156727 1 Fe dxy 46 0.154219 3 C py
4514
4514
Vector 35 Occ=2.000000D+00 E=-4.937816D-01 Symmetry=a2"
4515
MO Center= 2.3D-14, -1.7D-13, -4.6D-18, r^2= 6.7D+00
4515
MO Center= -1.2D-14, -1.8D-14, -1.4D-15, r^2= 6.7D+00
4516
4516
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4517
4517
----- ------------ --------------- ----- ------------ ---------------
4518
167 0.259814 11 O pz 152 0.259814 10 O pz
4519
137 0.259814 9 O pz 47 -0.221353 3 C pz
4520
32 -0.221353 2 C pz 62 0.213098 4 O pz
4521
77 0.213098 5 O pz 122 0.193556 8 C pz
4522
107 0.193556 7 C pz 92 0.193556 6 C pz
4518
167 -0.259814 11 O pz 152 -0.259814 10 O pz
4519
137 -0.259814 9 O pz 32 0.221353 2 C pz
4520
47 0.221353 3 C pz 77 -0.213098 5 O pz
4521
62 -0.213098 4 O pz 122 -0.193556 8 C pz
4522
107 -0.193556 7 C pz 92 -0.193556 6 C pz
4524
4524
Vector 36 Occ=2.000000D+00 E=-4.788269D-01 Symmetry=e'
4525
MO Center= 1.2D-01, 1.1D+00, 7.6D-16, r^2= 6.0D+00
4525
MO Center= 5.1D-01, -9.6D-01, 2.3D-15, r^2= 6.0D+00
4526
4526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4527
4527
----- ------------ --------------- ----- ------------ ---------------
4528
135 0.335472 9 O px 151 -0.332913 10 O py
4529
136 -0.297312 9 O py 106 -0.250701 7 C py
4530
91 -0.237040 6 C py 90 0.188054 6 C px
4528
165 -0.452512 11 O px 120 -0.308635 8 C px
4529
16 -0.246628 1 Fe dxy 136 0.245606 9 O py
4530
151 -0.202436 10 O py 90 -0.193497 6 C px
4531
168 -0.173858 11 O px 135 -0.152447 9 O px
4532
4533
Vector 37 Occ=2.000000D+00 E=-4.788269D-01 Symmetry=e'
4533
MO Center= -1.2D-01, -1.1D+00, -4.4D-16, r^2= 6.0D+00
4534
MO Center= -5.1D-01, 9.6D-01, 1.5D-16, r^2= 6.0D+00
4534
4535
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4535
4536
----- ------------ --------------- ----- ------------ ---------------
4536
165 -0.453681 11 O px 151 -0.314917 10 O py
4537
120 -0.297040 8 C px 16 -0.289424 1 Fe dxy
4538
106 -0.180167 7 C py 168 -0.173690 11 O px
4537
151 -0.411125 10 O py 135 0.303993 9 O px
4538
106 -0.292754 7 C py 136 -0.235223 9 O py
4539
91 -0.225259 6 C py 16 -0.182063 1 Fe dxy
4540
154 -0.158572 10 O py
4541
4542
Vector 38 Occ=2.000000D+00 E=-4.709118D-01 Symmetry=a2'
4542
MO Center= 7.8D-15, -1.7D-14, 2.2D-29, r^2= 7.9D+00
4543
MO Center= 4.5D-14, 1.0D-14, -5.5D-17, r^2= 7.9D+00
4543
4544
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4544
4545
----- ------------ --------------- ----- ------------ ---------------
4545
4546
165 -0.353947 11 O px 151 0.353947 10 O py
4546
136 -0.259107 9 O py 135 0.259107 9 O px
4547
135 0.259107 9 O px 136 -0.259107 9 O py
4547
4548
120 -0.216469 8 C px 106 0.216469 7 C py
4548
90 0.158466 6 C px 91 -0.158466 6 C py
4549
91 -0.158466 6 C py 90 0.158466 6 C px
4550
Vector 39 Occ=2.000000D+00 E=-4.705337D-01 Symmetry=a1'
4551
MO Center= -2.4D-15, 3.1D-16, -1.0D-16, r^2= 3.5D+00
4551
Vector 39 Occ=2.000000D+00 E=-4.705338D-01 Symmetry=a1'
4552
MO Center= -5.7D-16, -3.1D-15, 6.7D-15, r^2= 3.5D+00
4552
4553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4553
4554
----- ------------ --------------- ----- ------------ ---------------
4554
20 0.456813 1 Fe dzz 15 -0.230929 1 Fe dxx
4555
18 -0.230929 1 Fe dyy 105 0.218969 7 C px
4556
121 0.218969 8 C py 32 0.207139 2 C pz
4557
47 -0.207139 3 C pz 150 -0.167815 10 O px
4558
166 -0.167815 11 O py 91 -0.160296 6 C py
4555
20 -0.456813 1 Fe dzz 18 0.230929 1 Fe dyy
4556
15 0.230929 1 Fe dxx 121 -0.218969 8 C py
4557
105 -0.218969 7 C px 32 -0.207139 2 C pz
4558
47 0.207139 3 C pz 150 0.167815 10 O px
4559
166 0.167815 11 O py 90 0.160296 6 C px
4560
4561
Vector 40 Occ=2.000000D+00 E=-4.689732D-01 Symmetry=e"
4561
MO Center= -8.6D-01, -2.6D-01, -3.0D-15, r^2= 7.2D+00
4562
MO Center= 5.2D-01, 7.3D-01, 1.6D-15, r^2= 7.2D+00
4562
4563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4563
4564
----- ------------ --------------- ----- ------------ ---------------
4564
152 0.412772 10 O pz 167 -0.307533 11 O pz
4565
107 0.249260 7 C pz 60 0.230754 4 O px
4566
75 -0.230754 5 O px 122 -0.185709 8 C pz
4567
155 0.157307 10 O pz
4565
137 0.427527 9 O pz 92 0.258170 6 C pz
4566
152 -0.244288 10 O pz 75 0.204922 5 O px
4567
60 -0.204922 4 O px 167 -0.183239 11 O pz
4568
61 -0.173707 4 O py 76 0.173707 5 O py
4569
4571
Vector 41 Occ=2.000000D+00 E=-4.689732D-01 Symmetry=e"
4570
MO Center= 8.6D-01, 2.6D-01, -1.0D-14, r^2= 7.2D+00
4572
MO Center= -5.2D-01, -7.3D-01, 9.6D-15, r^2= 7.2D+00
4571
4573
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4572
4574
----- ------------ --------------- ----- ------------ ---------------
4573
137 -0.415868 9 O pz 167 0.299074 11 O pz
4574
92 -0.251129 6 C pz 76 -0.230754 5 O py
4575
61 0.230754 4 O py 122 0.180601 8 C pz
4576
140 -0.158486 9 O pz
4575
167 0.387873 11 O pz 152 -0.352626 10 O pz
4576
122 0.234223 8 C pz 107 -0.212939 7 C pz
4577
61 0.204922 4 O py 76 -0.204922 5 O py
4578
60 -0.173707 4 O px 75 0.173707 5 O px
4578
4580
Vector 42 Occ=2.000000D+00 E=-4.548884D-01 Symmetry=e'
4579
MO Center= 7.4D-02, 4.3D-01, 1.2D-14, r^2= 5.2D+00
4581
MO Center= -1.1D-01, 4.2D-01, 4.6D-15, r^2= 5.2D+00
4580
4582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4581
4583
----- ------------ --------------- ----- ------------ ---------------
4582
16 -0.459294 1 Fe dxy 91 -0.244726 6 C py
4583
105 -0.235969 7 C px 60 -0.224866 4 O px
4584
75 -0.224866 5 O px 90 -0.220165 6 C px
4585
150 0.203150 10 O px 135 0.198245 9 O px
4584
16 0.418981 1 Fe dxy 105 0.279785 7 C px
4585
60 0.244182 4 O px 75 0.244182 5 O px
4586
91 0.232102 6 C py 150 -0.227908 10 O px
4587
135 -0.200659 9 O px 90 0.191984 6 C px
4588
88 -0.160188 6 C s 103 0.158889 7 C s
4588
4590
Vector 43 Occ=2.000000D+00 E=-4.548884D-01 Symmetry=e'
4589
MO Center= -7.4D-02, -4.3D-01, 8.9D-14, r^2= 5.2D+00
4591
MO Center= 1.1D-01, -4.2D-01, -1.3D-14, r^2= 5.2D+00
4590
4592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4591
4593
----- ------------ --------------- ----- ------------ ---------------
4592
121 -0.328540 8 C py 105 0.235601 7 C px
4593
166 0.231879 11 O py 18 0.229647 1 Fe dyy
4594
15 -0.229647 1 Fe dxx 61 -0.224866 4 O py
4595
76 -0.224866 5 O py 118 -0.179926 8 C s
4594
121 -0.333216 8 C py 166 0.244490 11 O py
4595
76 -0.244182 5 O py 61 -0.244182 4 O py
4596
16 -0.237978 1 Fe dxy 15 -0.209491 1 Fe dxx
4597
18 0.209491 1 Fe dyy 118 -0.184219 8 C s
4598
105 0.181410 7 C px 136 0.167495 9 O py
4597
4600
Vector 44 Occ=2.000000D+00 E=-4.379476D-01 Symmetry=a2"
4598
MO Center= -1.1D-15, 2.0D-14, 5.0D-16, r^2= 5.9D+00
4601
MO Center= 1.3D-15, 1.2D-15, -2.1D-17, r^2= 5.9D+00
4599
4602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4600
4603
----- ------------ --------------- ----- ------------ ---------------
4601
4604
32 0.297644 2 C pz 47 0.297644 3 C pz
4602
137 0.260400 9 O pz 152 0.260400 10 O pz
4603
167 0.260400 11 O pz 14 -0.217731 1 Fe pz
4604
62 -0.206050 4 O pz 77 -0.206050 5 O pz
4605
43 0.177526 3 C s 28 -0.177526 2 C s
4605
137 0.260400 9 O pz 167 0.260400 11 O pz
4606
152 0.260400 10 O pz 14 -0.217731 1 Fe pz
4607
77 -0.206050 5 O pz 62 -0.206050 4 O pz
4608
28 -0.177526 2 C s 43 0.177526 3 C s
4607
4610
Vector 45 Occ=2.000000D+00 E=-3.168791D-01 Symmetry=e"
4608
MO Center= -1.3D-01, -7.1D-03, 3.2D-16, r^2= 2.4D+00
4611
MO Center= 2.9D-02, 1.3D-01, 5.5D-15, r^2= 2.4D+00
4609
4612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4610
4613
----- ------------ --------------- ----- ------------ ---------------
4611
17 -1.274208 1 Fe dxz 19 0.568075 1 Fe dyz
4612
23 0.371831 1 Fe dxz 152 0.183349 10 O pz
4613
60 -0.172954 4 O px 75 0.172954 5 O px
4614
25 -0.165772 1 Fe dyz
4614
17 -1.222949 1 Fe dxz 19 -0.671349 1 Fe dyz
4615
23 0.356873 1 Fe dxz 25 0.195909 1 Fe dyz
4616
137 -0.178246 9 O pz 60 -0.165996 4 O px
4616
4619
Vector 46 Occ=2.000000D+00 E=-3.168791D-01 Symmetry=e"
4617
MO Center= 1.3D-01, 7.1D-03, 4.4D-15, r^2= 2.4D+00
4620
MO Center= -2.9D-02, -1.3D-01, -6.2D-16, r^2= 2.4D+00
4618
4621
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4619
4622
----- ------------ --------------- ----- ------------ ---------------
4620
19 -1.274208 1 Fe dyz 17 -0.568075 1 Fe dxz
4621
25 0.371831 1 Fe dyz 137 -0.173352 9 O pz
4622
61 -0.172954 4 O py 76 0.172954 5 O py
4623
23 0.165772 1 Fe dxz
4623
19 -1.222949 1 Fe dyz 17 0.671349 1 Fe dxz
4624
25 0.356873 1 Fe dyz 23 -0.195909 1 Fe dxz
4625
167 0.180318 11 O pz 61 -0.165996 4 O py
4625
4628
Vector 47 Occ=2.000000D+00 E=-2.587363D-01 Symmetry=e'
4626
MO Center= 2.3D-01, -2.9D-01, -5.3D-16, r^2= 2.7D+00
4629
MO Center= -2.0D-01, 3.1D-01, -1.3D-16, r^2= 2.7D+00
4627
4630
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4628
4631
----- ------------ --------------- ----- ------------ ---------------
4629
16 0.903881 1 Fe dxy 15 -0.400223 1 Fe dxx
4630
18 0.400223 1 Fe dyy 12 0.381085 1 Fe px
4631
165 -0.223594 11 O px 136 0.154174 9 O py
4632
16 -0.759729 1 Fe dxy 15 -0.469182 1 Fe dxx
4633
18 0.469182 1 Fe dyy 13 -0.379691 1 Fe py
4634
151 0.209629 10 O py 135 -0.166997 9 O px
4634
4636
Vector 48 Occ=2.000000D+00 E=-2.587363D-01 Symmetry=e'
4635
MO Center= -2.3D-01, 2.9D-01, -6.4D-16, r^2= 2.7D+00
4637
MO Center= 2.0D-01, -3.1D-01, -4.5D-15, r^2= 2.7D+00
4636
4638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4637
4639
----- ------------ --------------- ----- ------------ ---------------
4638
16 -0.800446 1 Fe dxy 15 -0.451941 1 Fe dxx
4639
18 0.451941 1 Fe dyy 13 -0.381085 1 Fe py
4640
151 0.213939 10 O py 135 -0.164005 9 O px
4640
16 0.938363 1 Fe dxy 18 0.379865 1 Fe dyy
4641
15 -0.379865 1 Fe dxx 12 0.379691 1 Fe px
4642
165 -0.226304 11 O px 120 0.152341 8 C px
4642
4645
Vector 49 Occ=0.000000D+00 E=-5.758203D-02 Symmetry=e"
4643
MO Center= -4.0D-01, 9.4D-03, 8.3D-14, r^2= 4.5D+00
4646
MO Center= -1.8D-01, -3.6D-01, -4.0D-14, r^2= 4.5D+00
4644
4647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4645
4648
----- ------------ --------------- ----- ------------ ---------------
4646
17 -0.891646 1 Fe dxz 19 0.357092 1 Fe dyz
4647
107 0.309343 7 C pz 30 -0.261522 2 C px
4648
45 0.261522 3 C px 152 -0.252452 10 O pz
4649
110 0.242732 7 C pz 60 0.208108 4 O px
4650
75 -0.208108 5 O px 155 -0.195772 10 O pz
4649
19 -0.781264 1 Fe dyz 17 0.558725 1 Fe dxz
4650
122 0.291687 8 C pz 107 -0.240645 7 C pz
4651
167 -0.238043 11 O pz 46 0.229146 3 C py
4652
31 -0.229146 2 C py 125 0.228877 8 C pz
4653
152 0.196388 10 O pz 110 -0.188826 7 C pz
4652
4655
Vector 50 Occ=0.000000D+00 E=-5.758203D-02 Symmetry=e"
4653
MO Center= 4.0D-01, -9.4D-03, 1.9D-16, r^2= 4.5D+00
4656
MO Center= 1.8D-01, 3.6D-01, -5.1D-14, r^2= 4.5D+00
4654
4657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4655
4658
----- ------------ --------------- ----- ------------ ---------------
4656
19 0.891646 1 Fe dyz 17 0.357092 1 Fe dxz
4657
92 0.286412 6 C pz 46 -0.261522 3 C py
4658
31 0.261522 2 C py 122 -0.249386 8 C pz
4659
137 -0.233738 9 O pz 95 0.224738 6 C pz
4660
61 -0.208108 4 O py 76 0.208108 5 O py
4659
17 0.781264 1 Fe dxz 19 0.558725 1 Fe dyz
4660
92 0.307342 6 C pz 137 -0.250819 9 O pz
4661
95 0.241161 6 C pz 45 -0.229146 3 C px
4662
30 0.229146 2 C px 107 -0.197874 7 C pz
4663
140 -0.194505 9 O pz 75 0.182345 5 O px
4662
4665
Vector 51 Occ=0.000000D+00 E=-4.772014D-02 Symmetry=e'
4663
MO Center= -5.2D-02, -8.5D-03, -8.5D-14, r^2= 5.2D+00
4666
MO Center= -5.1D-02, -1.0D-02, 4.4D-14, r^2= 5.2D+00
4664
4667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4665
4668
----- ------------ --------------- ----- ------------ ---------------
4666
104 0.462744 7 C s 45 0.435174 3 C px
4667
30 0.435174 2 C px 119 -0.317869 8 C s
4668
48 0.316937 3 C px 33 0.316937 2 C px
4669
75 -0.286005 5 O px 60 -0.286005 4 O px
4670
78 -0.242067 5 O px 63 -0.242067 4 O px
4669
104 -0.461263 7 C s 30 -0.431922 2 C px
4670
45 -0.431922 3 C px 119 0.322872 8 C s
4671
33 -0.314568 2 C px 48 -0.314568 3 C px
4672
60 0.283868 4 O px 75 0.283868 5 O px
4673
63 0.240258 4 O px 78 0.240258 5 O px
4672
4675
Vector 52 Occ=0.000000D+00 E=-4.772014D-02 Symmetry=e'
4673
MO Center= 5.2D-02, 8.5D-03, 1.9D-15, r^2= 5.2D+00
4676
MO Center= 5.1D-02, 1.0D-02, 3.9D-14, r^2= 5.2D+00
4674
4677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4675
4678
----- ------------ --------------- ----- ------------ ---------------
4676
16 0.462259 1 Fe dxy 89 0.450687 6 C s
4677
46 -0.435174 3 C py 31 -0.435174 2 C py
4678
119 -0.350809 8 C s 49 -0.316937 3 C py
4679
34 -0.316937 2 C py 22 -0.292734 1 Fe dxy
4680
76 0.286005 5 O py 61 0.286005 4 O py
4679
16 0.464345 1 Fe dxy 89 0.452720 6 C s
4680
31 -0.431922 2 C py 46 -0.431922 3 C py
4681
119 -0.346211 8 C s 34 -0.314568 2 C py
4682
49 -0.314568 3 C py 22 -0.294054 1 Fe dxy
4683
61 0.283868 4 O py 76 0.283868 5 O py
4682
4685
Vector 53 Occ=0.000000D+00 E=-4.205052D-02 Symmetry=a2"
4683
MO Center= 2.8D-15, -8.9D-16, -2.5D-17, r^2= 5.6D+00
4686
MO Center= -3.8D-14, 2.7D-14, 1.4D-14, r^2= 5.6D+00
4684
4687
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4685
4688
----- ------------ --------------- ----- ------------ ---------------
4686
29 -0.411687 2 C s 44 0.411687 3 C s
4687
122 0.393431 8 C pz 92 0.393431 6 C pz
4688
107 0.393431 7 C pz 125 0.306991 8 C pz
4689
95 0.306991 6 C pz 110 0.306991 7 C pz
4690
14 0.273180 1 Fe pz 137 -0.270893 9 O pz
4689
29 0.411687 2 C s 44 -0.411687 3 C s
4690
107 -0.393431 7 C pz 92 -0.393431 6 C pz
4691
122 -0.393431 8 C pz 110 -0.306991 7 C pz
4692
95 -0.306991 6 C pz 125 -0.306991 8 C pz
4693
14 -0.273180 1 Fe pz 152 0.270893 10 O pz
4692
4695
Vector 54 Occ=0.000000D+00 E=-3.738205D-02 Symmetry=a2'
4693
MO Center= 1.9D-15, -5.6D-17, -1.8D-30, r^2= 5.8D+00
4696
MO Center= -4.4D-16, -3.3D-16, -4.0D-30, r^2= 5.8D+00
4694
4697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4695
4698
----- ------------ --------------- ----- ------------ ---------------
4696
120 0.421011 8 C px 106 -0.421011 7 C py
4697
109 -0.310972 7 C py 123 0.310972 8 C px
4698
90 -0.308202 6 C px 91 0.308202 6 C py
4699
165 -0.272052 11 O px 151 0.272052 10 O py
4700
168 -0.233489 11 O px 154 0.233489 10 O py
4699
120 -0.421011 8 C px 106 0.421011 7 C py
4700
123 -0.310972 8 C px 109 0.310972 7 C py
4701
91 -0.308202 6 C py 90 0.308202 6 C px
4702
151 -0.272052 10 O py 165 0.272052 11 O px
4703
154 -0.233489 10 O py 168 0.233489 11 O px
4702
4705
Vector 55 Occ=0.000000D+00 E=-3.701548D-02 Symmetry=a1'
4703
MO Center= 6.9D-17, 8.3D-17, 2.5D-17, r^2= 2.2D+00
4706
MO Center= -2.0D-15, -8.6D-16, -1.6D-14, r^2= 2.2D+00
4704
4707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4705
4708
----- ------------ --------------- ----- ------------ ---------------
4706
20 -0.868257 1 Fe dzz 18 0.421049 1 Fe dyy
4707
15 0.421049 1 Fe dxx 89 0.220702 6 C s
4708
119 0.220702 8 C s 104 0.220702 7 C s
4709
29 -0.204534 2 C s 44 -0.204534 3 C s
4710
26 -0.193812 1 Fe dzz 74 0.168727 5 O s
4709
20 0.868257 1 Fe dzz 18 -0.421049 1 Fe dyy
4710
15 -0.421049 1 Fe dxx 89 -0.220702 6 C s
4711
119 -0.220702 8 C s 104 -0.220702 7 C s
4712
29 0.204534 2 C s 44 0.204534 3 C s
4713
26 0.193812 1 Fe dzz 74 -0.168727 5 O s
4712
4715
Vector 56 Occ=0.000000D+00 E=-2.758401D-02 Symmetry=e'
4713
MO Center= -1.6D-01, -6.2D-01, -1.5D-15, r^2= 4.2D+00
4716
MO Center= 6.4D-01, -7.1D-02, 2.5D-15, r^2= 4.2D+00
4714
4717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4715
4718
----- ------------ --------------- ----- ------------ ---------------
4716
16 -0.893132 1 Fe dxy 120 0.438991 8 C px
4717
106 0.312081 7 C py 123 0.310301 8 C px
4718
165 -0.305009 11 O px 168 -0.243069 11 O px
4719
109 0.230883 7 C py 151 -0.213448 10 O py
4720
154 -0.171422 10 O py 22 -0.165020 1 Fe dxy
4719
15 -0.417365 1 Fe dxx 18 0.417365 1 Fe dyy
4720
16 0.400751 1 Fe dxy 120 -0.385301 8 C px
4721
90 -0.317949 6 C px 91 0.285783 6 C py
4722
165 0.272728 11 O px 123 -0.257085 8 C px
4723
135 0.229628 9 O px 94 0.221737 6 C py
4722
4725
Vector 57 Occ=0.000000D+00 E=-2.758401D-02 Symmetry=e'
4723
MO Center= 1.6D-01, 6.2D-01, -3.6D-16, r^2= 4.2D+00
4724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4725
----- ------------ --------------- ----- ------------ ---------------
4726
15 0.446566 1 Fe dxx 18 -0.446566 1 Fe dyy
4727
106 -0.334694 7 C py 91 -0.332790 6 C py
4728
90 0.313180 6 C px 16 0.244320 1 Fe dxy
4729
151 0.238267 10 O py 136 0.237049 9 O py
4730
93 0.231843 6 C px 109 -0.219183 7 C py
4732
Vector 58 Occ=0.000000D+00 E= 4.679275D-03 Symmetry=e"
4733
MO Center= -5.1D-01, -1.5D-01, 1.9D-16, r^2= 5.3D+00
4734
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4735
----- ------------ --------------- ----- ------------ ---------------
4736
107 0.481149 7 C pz 110 0.476602 7 C pz
4737
122 -0.357748 8 C pz 125 -0.354368 8 C pz
4738
30 0.351717 2 C px 45 -0.351717 3 C px
4739
155 -0.280172 10 O pz 152 -0.268758 10 O pz
4740
48 -0.243360 3 C px 33 0.243360 2 C px
4742
Vector 59 Occ=0.000000D+00 E= 4.679275D-03 Symmetry=e"
4743
MO Center= 5.1D-01, 1.5D-01, 9.8D-16, r^2= 5.3D+00
4744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4745
----- ------------ --------------- ----- ------------ ---------------
4746
92 0.484337 6 C pz 95 0.479761 6 C pz
4747
31 -0.351717 2 C py 46 0.351717 3 C py
4748
122 -0.349037 8 C pz 125 -0.345739 8 C pz
4749
140 -0.282028 9 O pz 137 -0.270539 9 O pz
4750
49 0.243360 3 C py 34 -0.243360 2 C py
4726
MO Center= -6.4D-01, 7.1D-02, 3.6D-15, r^2= 4.2D+00
4727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4728
----- ------------ --------------- ----- ------------ ---------------
4729
16 -0.834731 1 Fe dxy 106 0.455063 7 C py
4730
109 0.318032 7 C py 151 -0.317370 10 O py
4731
154 -0.252454 10 O py 120 0.246897 8 C px
4732
15 -0.200375 1 Fe dxx 18 0.200375 1 Fe dyy
4733
123 0.187764 8 C px 91 0.178424 6 C py
4735
Vector 58 Occ=0.000000D+00 E= 4.679273D-03 Symmetry=e"
4736
MO Center= 5.3D-01, -9.8D-02, 7.7D-16, r^2= 5.3D+00
4737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4738
----- ------------ --------------- ----- ------------ ---------------
4739
92 0.442314 6 C pz 95 0.438134 6 C pz
4740
122 -0.422717 8 C pz 125 -0.418723 8 C pz
4741
31 -0.390676 2 C py 46 0.390676 3 C py
4742
34 -0.270316 2 C py 49 0.270316 3 C py
4743
140 -0.257558 9 O pz 137 -0.247066 9 O pz
4745
Vector 59 Occ=0.000000D+00 E= 4.679273D-03 Symmetry=e"
4746
MO Center= -5.3D-01, 9.8D-02, -6.7D-18, r^2= 5.3D+00
4747
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4748
----- ------------ --------------- ----- ------------ ---------------
4749
107 0.499426 7 C pz 110 0.494707 7 C pz
4750
30 0.390676 2 C px 45 -0.390676 3 C px
4751
155 -0.290815 10 O pz 152 -0.278967 10 O pz
4752
48 -0.270316 3 C px 33 0.270316 2 C px
4753
122 -0.266684 8 C pz 125 -0.264164 8 C pz
4752
4755
Vector 60 Occ=0.000000D+00 E= 1.903523D-02 Symmetry=a1'
4753
MO Center= 2.4D-15, 4.4D-15, 1.6D-14, r^2= 1.1D+01
4756
MO Center= 1.2D-14, -1.8D-14, -1.8D-14, r^2= 1.1D+01
4754
4757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4755
4758
----- ------------ --------------- ----- ------------ ---------------
4756
4759
5 -3.395657 1 Fe s 4 0.702171 1 Fe s
4757
21 0.450012 1 Fe dxx 24 0.450012 1 Fe dyy
4758
29 0.402710 2 C s 44 0.402710 3 C s
4760
24 0.450012 1 Fe dyy 21 0.450012 1 Fe dxx
4761
44 0.402710 3 C s 29 0.402710 2 C s
4759
4762
26 0.309289 1 Fe dzz 89 0.273322 6 C s
4760
119 0.273322 8 C s 104 0.273322 7 C s
4763
104 0.273322 7 C s 119 0.273322 8 C s
4762
4765
Vector 61 Occ=0.000000D+00 E= 1.192426D-01 Symmetry=a2"
4763
MO Center= -2.6D-15, -2.4D-15, 4.8D-15, r^2= 1.0D+01
4766
MO Center= -6.1D-16, 2.2D-16, 2.5D-14, r^2= 1.0D+01
4764
4767
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4765
4768
----- ------------ --------------- ----- ------------ ---------------
4766
50 1.600620 3 C pz 35 1.600620 2 C pz
4767
74 1.053019 5 O s 59 -1.053019 4 O s
4768
14 0.867664 1 Fe pz 110 0.414243 7 C pz
4769
125 0.414243 8 C pz 95 0.414243 6 C pz
4770
29 -0.322701 2 C s 44 0.322701 3 C s
4769
35 -1.600620 2 C pz 50 -1.600620 3 C pz
4770
59 1.053019 4 O s 74 -1.053019 5 O s
4771
14 -0.867664 1 Fe pz 110 -0.414243 7 C pz
4772
95 -0.414243 6 C pz 125 -0.414243 8 C pz
4773
29 0.322701 2 C s 44 -0.322701 3 C s
4772
4775
Vector 62 Occ=0.000000D+00 E= 1.426568D-01 Symmetry=e'
4773
MO Center= 6.8D-01, 7.8D-01, -1.5D-15, r^2= 9.5D+00
4776
MO Center= -1.0D+00, 1.1D-01, -4.7D-16, r^2= 9.5D+00
4774
4777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4775
4778
----- ------------ --------------- ----- ------------ ---------------
4776
134 1.392222 9 O s 93 -1.181333 6 C px
4777
94 -1.167114 6 C py 108 -0.913687 7 C px
4778
124 -0.818874 8 C py 149 -0.738387 10 O s
4779
164 -0.653835 11 O s 33 -0.308850 2 C px
4780
48 -0.308850 3 C px 22 -0.308775 1 Fe dxy
4779
108 -1.594405 7 C px 149 -1.388878 10 O s
4780
124 0.846691 8 C py 164 0.788043 11 O s
4781
93 -0.689794 6 C px 134 0.600835 9 O s
4782
123 -0.471813 8 C px 109 0.450266 7 C py
4783
48 -0.398147 3 C px 33 -0.398147 2 C px
4782
4785
Vector 63 Occ=0.000000D+00 E= 1.426568D-01 Symmetry=e'
4783
MO Center= -6.8D-01, -7.8D-01, -1.1D-15, r^2= 9.5D+00
4786
MO Center= 1.0D+00, -1.1D-01, -1.6D-15, r^2= 9.5D+00
4784
4787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4785
4788
----- ------------ --------------- ----- ------------ ---------------
4786
124 1.382389 8 C py 108 -1.321639 7 C px
4787
164 1.230108 11 O s 149 -1.181291 10 O s
4788
109 0.511574 7 C py 123 -0.509823 8 C px
4789
49 0.308850 3 C py 34 0.308850 2 C py
4790
33 -0.287925 2 C px 48 -0.287925 3 C px
4789
124 1.365528 8 C py 134 -1.256846 9 O s
4790
164 1.148761 11 O s 94 1.147547 6 C py
4791
93 0.972543 6 C px 49 0.398147 3 C py
4792
34 0.398147 2 C py 22 0.278751 1 Fe dxy
4793
89 0.244134 6 C s 109 0.242937 7 C py
4792
4795
Vector 64 Occ=0.000000D+00 E= 1.731127D-01 Symmetry=a1'
4793
MO Center= 2.6D-14, 4.7D-14, -3.0D-14, r^2= 9.3D+00
4796
MO Center= -1.8D-14, -2.2D-14, -4.6D-15, r^2= 9.3D+00
4794
4797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4795
4798
----- ------------ --------------- ----- ------------ ---------------
4796
26 2.441495 1 Fe dzz 29 -1.864867 2 C s
4797
44 -1.864867 3 C s 119 1.301431 8 C s
4798
104 1.301431 7 C s 89 1.301431 6 C s
4799
24 -1.160307 1 Fe dyy 21 -1.160307 1 Fe dxx
4800
35 1.123002 2 C pz 50 -1.123002 3 C pz
4799
26 -2.441495 1 Fe dzz 29 1.864867 2 C s
4800
44 1.864867 3 C s 119 -1.301431 8 C s
4801
89 -1.301431 6 C s 104 -1.301431 7 C s
4802
24 1.160307 1 Fe dyy 21 1.160307 1 Fe dxx
4803
35 -1.123002 2 C pz 50 1.123002 3 C pz
4802
4805
Vector 65 Occ=0.000000D+00 E= 2.257982D-01 Symmetry=e'
4803
MO Center= -3.3D-01, -6.2D-01, -6.3D-15, r^2= 6.6D+00
4806
MO Center= 3.3D-01, -6.2D-01, -1.9D-16, r^2= 6.6D+00
4804
4807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4805
4808
----- ------------ --------------- ----- ------------ ---------------
4806
22 -2.923042 1 Fe dxy 89 2.273932 6 C s
4807
12 -1.595203 1 Fe px 104 -1.426170 7 C s
4808
13 -1.186664 1 Fe py 119 -0.847762 8 C s
4809
93 -0.754843 6 C px 94 -0.729283 6 C py
4810
108 -0.661007 7 C px 120 -0.515067 8 C px
4809
22 2.367672 1 Fe dxy 104 2.111446 7 C s
4810
12 1.967528 1 Fe px 89 -1.841891 6 C s
4811
108 0.953960 7 C px 24 0.883541 1 Fe dyy
4812
21 -0.883541 1 Fe dxx 93 0.653682 6 C px
4813
120 0.550972 8 C px 94 0.548464 6 C py
4812
4815
Vector 66 Occ=0.000000D+00 E= 2.257982D-01 Symmetry=e'
4813
MO Center= 3.3D-01, 6.2D-01, 1.3D-17, r^2= 6.6D+00
4816
MO Center= -3.3D-01, 6.2D-01, 1.7D-16, r^2= 6.6D+00
4814
4817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4815
4818
----- ------------ --------------- ----- ------------ ---------------
4816
119 2.136255 8 C s 104 -1.802311 7 C s
4817
13 1.595203 1 Fe py 21 1.461521 1 Fe dxx
4818
24 -1.461521 1 Fe dyy 12 -1.186664 1 Fe px
4819
124 0.940428 8 C py 108 -0.783460 7 C px
4820
22 0.429271 1 Fe dxy 91 0.402231 6 C py
4819
119 2.282460 8 C s 13 1.967528 1 Fe py
4820
22 1.767081 1 Fe dxy 89 -1.374672 6 C s
4821
21 1.183836 1 Fe dxx 24 -1.183836 1 Fe dyy
4822
124 1.021255 8 C py 104 -0.907789 7 C s
4823
94 0.519093 6 C py 106 0.510056 7 C py
4822
4825
Vector 67 Occ=0.000000D+00 E= 2.513467D-01 Symmetry=a1'
4823
MO Center= 1.1D-13, 5.3D-14, 4.4D-15, r^2= 9.9D+00
4826
MO Center= 2.1D-13, 3.4D-14, 1.7D-16, r^2= 9.9D+00
4824
4827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4825
4828
----- ------------ --------------- ----- ------------ ---------------
4826
104 -1.048782 7 C s 119 -1.048782 8 C s
4827
89 -1.048782 6 C s 21 1.007145 1 Fe dxx
4828
24 1.007145 1 Fe dyy 164 0.953904 11 O s
4829
134 0.953904 9 O s 149 0.953904 10 O s
4830
124 0.935012 8 C py 108 0.935012 7 C px
4829
104 1.048782 7 C s 119 1.048782 8 C s
4830
89 1.048782 6 C s 21 -1.007145 1 Fe dxx
4831
24 -1.007145 1 Fe dyy 134 -0.953904 9 O s
4832
164 -0.953904 11 O s 149 -0.953904 10 O s
4833
124 -0.935012 8 C py 108 -0.935012 7 C px
4832
4835
Vector 68 Occ=0.000000D+00 E= 2.619224D-01 Symmetry=e"
4833
MO Center= -3.1D-01, 2.0D-01, 6.3D-15, r^2= 7.5D+00
4836
MO Center= 3.1D-01, -2.0D-01, -6.7D-15, r^2= 7.5D+00
4834
4837
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4835
4838
----- ------------ --------------- ----- ------------ ---------------
4836
23 -5.566290 1 Fe dxz 110 -1.830100 7 C pz
4837
48 -1.486359 3 C px 33 1.486359 2 C px
4838
95 1.163957 6 C pz 125 0.666144 8 C pz
4839
25 0.592383 1 Fe dyz 107 0.316862 7 C pz
4840
17 -0.276511 1 Fe dxz 155 0.228792 10 O pz
4839
25 -5.568468 1 Fe dyz 125 -1.731101 8 C pz
4840
49 -1.486940 3 C py 34 1.486940 2 C py
4841
95 1.436841 6 C pz 23 -0.571546 1 Fe dxz
4842
122 0.299721 8 C pz 110 0.294260 7 C pz
4843
19 -0.276619 1 Fe dyz 92 -0.248773 6 C pz
4842
4845
Vector 69 Occ=0.000000D+00 E= 2.619224D-01 Symmetry=e"
4843
MO Center= 3.1D-01, -2.0D-01, 7.5D-15, r^2= 7.5D+00
4846
MO Center= -3.1D-01, 2.0D-01, 3.3D-15, r^2= 7.5D+00
4844
4847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4845
4848
----- ------------ --------------- ----- ------------ ---------------
4846
25 -5.566290 1 Fe dyz 125 -1.728620 8 C pz
4847
34 1.486359 2 C py 49 -1.486359 3 C py
4848
95 1.441207 6 C pz 23 -0.592383 1 Fe dxz
4849
122 0.299291 8 C pz 110 0.287413 7 C pz
4850
19 -0.276511 1 Fe dyz 92 -0.249529 6 C pz
4849
23 -5.568468 1 Fe dxz 110 -1.829012 7 C pz
4850
48 -1.486940 3 C px 33 1.486940 2 C px
4851
95 1.169343 6 C pz 125 0.659669 8 C pz
4852
25 0.571546 1 Fe dyz 107 0.316673 7 C pz
4853
17 -0.276619 1 Fe dxz 155 0.228656 10 O pz
4852
4855
Vector 70 Occ=0.000000D+00 E= 2.905477D-01 Symmetry=a1'
4853
MO Center= 9.5D-15, 8.3D-15, 8.3D-15, r^2= 9.0D+00
4856
MO Center= -1.4D-15, -3.7D-15, -3.6D-16, r^2= 9.0D+00
4854
4857
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4855
4858
----- ------------ --------------- ----- ------------ ---------------
4856
4859
5 -5.391265 1 Fe s 26 3.107130 1 Fe dzz
4857
21 1.714745 1 Fe dxx 24 1.714745 1 Fe dyy
4860
24 1.714745 1 Fe dyy 21 1.714745 1 Fe dxx
4858
4861
44 -0.850230 3 C s 29 -0.850230 2 C s
4859
4 0.644680 1 Fe s 59 0.486092 4 O s
4860
74 0.486092 5 O s 35 -0.419055 2 C pz
4862
4 0.644680 1 Fe s 74 0.486092 5 O s
4863
59 0.486092 4 O s 50 0.419055 3 C pz
4862
4865
Vector 71 Occ=0.000000D+00 E= 3.027574D-01 Symmetry=e"
4863
MO Center= -4.1D-02, -2.5D-01, 4.2D-15, r^2= 6.3D+00
4866
MO Center= 1.5D-01, 2.0D-01, -1.1D-15, r^2= 6.3D+00
4864
4867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4865
4868
----- ------------ --------------- ----- ------------ ---------------
4866
23 -1.509553 1 Fe dxz 25 -0.778993 1 Fe dyz
4867
30 0.491960 2 C px 45 -0.491960 3 C px
4868
95 0.471407 6 C pz 110 -0.366027 7 C pz
4869
33 -0.318113 2 C px 48 0.318113 3 C px
4870
92 0.301188 6 C pz 31 0.253873 2 C py
4869
25 -1.269903 1 Fe dyz 23 1.128239 1 Fe dxz
4870
125 -0.442392 8 C pz 31 0.413859 2 C py
4871
46 -0.413859 3 C py 110 0.413211 7 C pz
4872
45 0.367691 3 C px 30 -0.367691 2 C px
4873
122 -0.282650 8 C pz 34 -0.267611 2 C py
4872
4875
Vector 72 Occ=0.000000D+00 E= 3.027574D-01 Symmetry=e"
4873
MO Center= 4.1D-02, 2.5D-01, 4.7D-16, r^2= 6.3D+00
4876
MO Center= -1.5D-01, -2.0D-01, 5.9D-16, r^2= 6.3D+00
4874
4877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4875
4878
----- ------------ --------------- ----- ------------ ---------------
4876
25 -1.509553 1 Fe dyz 23 0.778993 1 Fe dxz
4877
31 0.491960 2 C py 46 -0.491960 3 C py
4878
125 -0.483493 8 C pz 110 0.333008 7 C pz
4879
34 -0.318113 2 C py 49 0.318113 3 C py
4880
122 -0.308910 8 C pz 45 0.253873 3 C px
4879
23 -1.269903 1 Fe dxz 25 -1.128239 1 Fe dyz
4880
95 0.493982 6 C pz 30 0.413859 2 C px
4881
45 -0.413859 3 C px 31 0.367691 2 C py
4882
46 -0.367691 3 C py 92 0.315612 6 C pz
4883
110 -0.272262 7 C pz 33 -0.267611 2 C px
4882
4885
Vector 73 Occ=0.000000D+00 E= 3.296645D-01 Symmetry=a2"
4883
MO Center= -8.6D-15, -3.3D-15, 1.4D-15, r^2= 1.1D+01
4886
MO Center= -1.0D-15, -6.7D-15, 5.0D-15, r^2= 1.1D+01
4884
4887
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4885
4888
----- ------------ --------------- ----- ------------ ---------------
4886
14 -2.500725 1 Fe pz 35 -1.462263 2 C pz
4887
50 -1.462263 3 C pz 59 0.818922 4 O s
4888
74 -0.818922 5 O s 95 0.767796 6 C pz
4889
110 0.767796 7 C pz 125 0.767796 8 C pz
4890
29 0.747241 2 C s 44 -0.747241 3 C s
4889
14 2.500725 1 Fe pz 35 1.462264 2 C pz
4890
50 1.462264 3 C pz 59 -0.818922 4 O s
4891
74 0.818922 5 O s 125 -0.767796 8 C pz
4892
110 -0.767796 7 C pz 95 -0.767796 6 C pz
4893
29 -0.747241 2 C s 44 0.747241 3 C s
4892
4895
Vector 74 Occ=0.000000D+00 E= 3.361777D-01 Symmetry=e'
4893
MO Center= 9.2D-03, 5.0D-01, -3.5D-15, r^2= 8.6D+00
4896
MO Center= 3.8D-01, 3.2D-01, 4.4D-16, r^2= 8.6D+00
4894
4897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4895
4898
----- ------------ --------------- ----- ------------ ---------------
4896
22 -2.892944 1 Fe dxy 12 1.379140 1 Fe px
4897
123 -1.140566 8 C px 94 1.027821 6 C py
4898
89 0.965244 6 C s 134 -0.909810 9 O s
4899
109 -0.909719 7 C py 104 -0.819839 7 C s
4900
149 0.772755 10 O s 33 -0.723014 2 C px
4899
22 -3.116615 1 Fe dxy 109 -1.117593 7 C py
4900
13 1.103993 1 Fe py 123 -1.091212 8 C px
4901
89 1.039873 6 C s 12 1.013386 1 Fe px
4902
134 -0.980153 9 O s 93 0.814114 6 C px
4903
94 0.744534 6 C py 34 -0.578768 2 C py
4902
4905
Vector 75 Occ=0.000000D+00 E= 3.361777D-01 Symmetry=e'
4903
MO Center= -9.2D-03, -5.0D-01, -3.0D-15, r^2= 8.6D+00
4906
MO Center= -3.8D-01, -3.2D-01, 5.0D-15, r^2= 8.6D+00
4904
4907
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4905
4908
----- ------------ --------------- ----- ------------ ---------------
4906
24 -1.446472 1 Fe dyy 21 1.446472 1 Fe dxx
4907
13 -1.379140 1 Fe py 22 1.167028 1 Fe dxy
4908
124 -1.096711 8 C py 93 -1.046464 6 C px
4909
119 1.030618 8 C s 164 -0.971429 11 O s
4910
108 0.891075 7 C px 49 0.723014 3 C py
4909
21 -1.558308 1 Fe dxx 24 1.558308 1 Fe dyy
4910
12 -1.103993 1 Fe px 108 -1.082487 7 C px
4911
124 1.058987 8 C py 13 1.013386 1 Fe py
4912
104 0.922806 7 C s 119 -0.878308 8 C s
4913
149 -0.869809 10 O s 94 -0.846338 6 C py
4912
4915
Vector 76 Occ=0.000000D+00 E= 3.633842D-01 Symmetry=a1'
4913
MO Center= -8.7D-14, -4.4D-14, 1.1D-14, r^2= 1.2D+01
4916
MO Center= -3.6D-14, -8.9D-14, -4.1D-14, r^2= 1.2D+01
4914
4917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4915
4918
----- ------------ --------------- ----- ------------ ---------------
4916
29 4.796215 2 C s 44 4.796215 3 C s
4917
26 -3.981522 1 Fe dzz 5 -2.236425 1 Fe s
4918
59 -1.581123 4 O s 74 -1.581123 5 O s
4919
21 1.358890 1 Fe dxx 24 1.358890 1 Fe dyy
4920
65 0.924069 4 O pz 80 -0.924069 5 O pz
4919
44 -4.796215 3 C s 29 -4.796215 2 C s
4920
26 3.981522 1 Fe dzz 5 2.236425 1 Fe s
4921
74 1.581123 5 O s 59 1.581123 4 O s
4922
24 -1.358890 1 Fe dyy 21 -1.358890 1 Fe dxx
4923
80 0.924069 5 O pz 65 -0.924069 4 O pz
4922
4925
Vector 77 Occ=0.000000D+00 E= 3.717515D-01 Symmetry=a2'
4923
MO Center= 1.1D-13, 1.4D-13, 1.0D-17, r^2= 8.3D+00
4924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4925
----- ------------ --------------- ----- ------------ ---------------
4926
109 0.823349 7 C py 123 -0.823349 8 C px
4927
94 -0.602733 6 C py 93 0.602733 6 C px
4928
106 -0.426593 7 C py 120 0.426593 8 C px
4929
90 -0.312288 6 C px 91 0.312288 6 C py
4930
108 0.220616 7 C px 124 -0.220616 8 C py
4932
Vector 78 Occ=0.000000D+00 E= 3.840743D-01 Symmetry=e'
4933
MO Center= -4.2D-01, -7.4D-01, -8.0D-16, r^2= 7.3D+00
4934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4935
----- ------------ --------------- ----- ------------ ---------------
4936
22 -4.735696 1 Fe dxy 123 -2.305717 8 C px
4937
109 -2.004605 7 C py 12 0.815086 1 Fe px
4938
89 0.760789 6 C s 13 0.622248 1 Fe py
4939
94 0.527312 6 C py 104 -0.468790 7 C s
4940
124 -0.455473 8 C py 33 0.429365 2 C px
4942
Vector 79 Occ=0.000000D+00 E= 3.840743D-01 Symmetry=e'
4943
MO Center= 4.2D-01, 7.4D-01, -2.3D-15, r^2= 7.3D+00
4944
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4945
----- ------------ --------------- ----- ------------ ---------------
4946
24 2.367848 1 Fe dyy 21 -2.367848 1 Fe dxx
4947
93 1.815823 6 C px 94 -1.738305 6 C py
4948
109 -1.411325 7 C py 123 0.833038 8 C px
4949
13 0.815086 1 Fe py 108 -0.716094 7 C px
4950
119 -0.709898 8 C s 22 -0.635357 1 Fe dxy
4926
MO Center= 6.9D-14, -2.7D-14, -3.1D-19, r^2= 8.3D+00
4927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4928
----- ------------ --------------- ----- ------------ ---------------
4929
123 0.823349 8 C px 109 -0.823349 7 C py
4930
94 0.602733 6 C py 93 -0.602733 6 C px
4931
120 -0.426593 8 C px 106 0.426593 7 C py
4932
90 0.312288 6 C px 91 -0.312288 6 C py
4933
124 0.220616 8 C py 108 -0.220616 7 C px
4935
Vector 78 Occ=0.000000D+00 E= 3.840742D-01 Symmetry=e'
4936
MO Center= -3.3D-01, -7.8D-01, -2.6D-16, r^2= 7.3D+00
4937
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4938
----- ------------ --------------- ----- ------------ ---------------
4939
22 -4.689697 1 Fe dxy 123 -2.351050 8 C px
4940
109 -1.917404 7 C py 12 0.850544 1 Fe px
4941
89 0.753400 6 C s 94 0.629446 6 C py
4942
13 0.572828 1 Fe py 104 -0.504003 7 C s
4943
124 -0.491306 8 C py 21 0.457505 1 Fe dxx
4945
Vector 79 Occ=0.000000D+00 E= 3.840742D-01 Symmetry=e'
4946
MO Center= 3.3D-01, 7.8D-01, -2.4D-16, r^2= 7.3D+00
4947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4948
----- ------------ --------------- ----- ------------ ---------------
4949
21 2.344848 1 Fe dxx 24 -2.344848 1 Fe dyy
4950
93 -1.815622 6 C px 94 1.703984 6 C py
4951
109 1.527692 7 C py 22 0.915011 1 Fe dxy
4952
13 -0.850544 1 Fe py 108 0.731228 7 C px
4953
119 0.725961 8 C s 123 -0.694870 8 C px
4952
4955
Vector 80 Occ=0.000000D+00 E= 4.590892D-01 Symmetry=e"
4953
MO Center= -3.5D-01, 1.3D-02, -3.1D-15, r^2= 8.9D+00
4956
MO Center= -5.2D-02, -3.5D-01, -8.1D-15, r^2= 8.9D+00
4954
4957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4955
4958
----- ------------ --------------- ----- ------------ ---------------
4956
23 3.332136 1 Fe dxz 33 -1.780296 2 C px
4957
48 1.780296 3 C px 25 -1.310892 1 Fe dyz
4958
49 -0.700384 3 C py 34 0.700384 2 C py
4959
110 -0.498483 7 C pz 107 0.459428 7 C pz
4960
125 0.298238 8 C pz 122 -0.274871 8 C pz
4959
25 3.197425 1 Fe dyz 49 1.708323 3 C py
4960
34 -1.708323 2 C py 23 -1.611844 1 Fe dxz
4961
33 0.861177 2 C px 48 -0.861177 3 C px
4962
125 -0.491165 8 C pz 122 0.452684 8 C pz
4963
110 0.334081 7 C pz 107 -0.307907 7 C pz
4962
4965
Vector 81 Occ=0.000000D+00 E= 4.590892D-01 Symmetry=e"
4963
MO Center= 3.5D-01, -1.3D-02, -1.0D-13, r^2= 8.9D+00
4966
MO Center= 5.2D-02, 3.5D-01, 3.6D-15, r^2= 8.9D+00
4964
4967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4965
4968
----- ------------ --------------- ----- ------------ ---------------
4966
25 -3.332136 1 Fe dyz 49 -1.780296 3 C py
4967
34 1.780296 2 C py 23 -1.310892 1 Fe dxz
4968
48 -0.700384 3 C px 33 0.700384 2 C px
4969
95 -0.459987 6 C pz 92 0.423948 6 C pz
4970
125 0.403411 8 C pz 122 -0.371805 8 C pz
4969
23 -3.197425 1 Fe dxz 33 1.708323 2 C px
4970
48 -1.708323 3 C px 25 -1.611844 1 Fe dyz
4971
34 0.861177 2 C py 49 -0.861177 3 C py
4972
95 -0.476456 6 C pz 92 0.439127 6 C pz
4973
110 0.374267 7 C pz 107 -0.344944 7 C pz
4972
4975
Vector 82 Occ=0.000000D+00 E= 4.617568D-01 Symmetry=e'
4973
MO Center= 2.6D-01, 1.2D-02, 1.0D-13, r^2= 7.1D+00
4976
MO Center= -2.3D-01, 1.2D-01, -7.9D-14, r^2= 7.1D+00
4974
4977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4975
4978
----- ------------ --------------- ----- ------------ ---------------
4976
22 -5.809466 1 Fe dxy 89 4.989479 6 C s
4977
119 -4.168571 8 C s 13 -3.527181 1 Fe py
4978
109 -1.694333 7 C py 12 -1.557521 1 Fe px
4979
94 -1.421421 6 C py 124 -1.385056 8 C py
4980
21 -1.125206 1 Fe dxx 24 1.125206 1 Fe dyy
4979
104 5.313828 7 C s 12 3.815710 1 Fe px
4980
22 3.726298 1 Fe dxy 89 -3.200344 6 C s
4981
21 -2.496445 1 Fe dxx 24 2.496445 1 Fe dyy
4982
119 -2.113484 8 C s 123 1.776252 8 C px
4983
93 1.651055 6 C px 108 1.441676 7 C px
4982
4985
Vector 83 Occ=0.000000D+00 E= 4.617568D-01 Symmetry=e'
4983
MO Center= -2.6D-01, -1.2D-02, 7.2D-15, r^2= 7.1D+00
4986
MO Center= 2.3D-01, -1.2D-01, 8.9D-14, r^2= 7.1D+00
4984
4987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4985
4988
----- ------------ --------------- ----- ------------ ---------------
4986
104 -5.287403 7 C s 12 -3.527181 1 Fe px
4987
119 3.354629 8 C s 24 -2.904733 1 Fe dyy
4988
21 2.904733 1 Fe dxx 22 -2.250412 1 Fe dxy
4989
89 1.932774 6 C s 123 -1.615484 8 C px
4990
93 -1.579119 6 C px 13 1.557521 1 Fe py
4989
22 -4.992890 1 Fe dxy 119 -4.915659 8 C s
4990
89 4.288160 6 C s 13 -3.815710 1 Fe py
4991
21 -1.863149 1 Fe dxx 24 1.863149 1 Fe dyy
4992
109 -1.804313 7 C py 94 -1.594934 6 C py
4993
124 -1.469736 8 C py 169 0.801592 11 O py
4992
4995
Vector 84 Occ=0.000000D+00 E= 4.670498D-01 Symmetry=a2"
4993
MO Center= -1.9D-15, 7.8D-15, 7.8D-15, r^2= 5.8D+00
4996
MO Center= 4.9D-16, 1.3D-15, 1.6D-13, r^2= 5.8D+00
4994
4997
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4995
4998
----- ------------ --------------- ----- ------------ ---------------
4996
14 -4.701449 1 Fe pz 44 -3.605127 3 C s
4997
29 3.605127 2 C s 50 -1.836126 3 C pz
4998
35 -1.836126 2 C pz 65 0.629100 4 O pz
4999
80 0.629100 5 O pz 62 0.320770 4 O pz
5000
77 0.320770 5 O pz 11 -0.314405 1 Fe pz
4999
14 4.701449 1 Fe pz 29 -3.605126 2 C s
5000
44 3.605126 3 C s 35 1.836126 2 C pz
5001
50 1.836126 3 C pz 65 -0.629100 4 O pz
5002
80 -0.629100 5 O pz 62 -0.320770 4 O pz
5003
77 -0.320770 5 O pz 11 0.314405 1 Fe pz
5002
5005
Vector 85 Occ=0.000000D+00 E= 5.009834D-01 Symmetry=a1'
5003
MO Center= 1.5D-13, -8.9D-14, -1.1D-15, r^2= 1.1D+01
5006
MO Center= -5.1D-14, 1.2D-13, -1.1D-13, r^2= 1.1D+01
5004
5007
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5005
5008
----- ------------ --------------- ----- ------------ ---------------
5006
5009
5 3.271697 1 Fe s 4 -2.063278 1 Fe s
5007
26 -1.543023 1 Fe dzz 119 -1.137027 8 C s
5008
89 -1.137027 6 C s 104 -1.137027 7 C s
5009
169 0.830187 11 O py 153 0.830187 10 O px
5010
21 -0.616218 1 Fe dxx 24 -0.616218 1 Fe dyy
5010
26 -1.543023 1 Fe dzz 104 -1.137027 7 C s
5011
89 -1.137027 6 C s 119 -1.137027 8 C s
5012
153 0.830187 10 O px 169 0.830187 11 O py
5013
24 -0.616218 1 Fe dyy 21 -0.616218 1 Fe dxx