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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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Lines of Context:
src/basis/libraries/pc-3
1
 
#  pc-3  EMSL  Basis Set Exchange Library  4/15/11 10:03 AM
 
1
#  pc-3  EMSL  Basis Set Exchange Library  3/15/13 10:17 AM
2
2
# Elements                             References
3
3
# --------                             ----------
4
4
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
5
5
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
6
6
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
7
7
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 111 (44), 11198 -11204, 2007
 
8
# K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
 
9
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: Frank Jensen, Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn, J. Chem. Phys. 138, 014107 (2013).
8
10
# 
9
11
 
10
12
 
849
851
Ar    G
850
852
      0.930000E+00           1.0000000        
851
853
end
 
854
basis "K_pc-3" SPHERICAL
 
855
K    S
 
856
      0.20375D+07            0.13937D-04           -0.26709D-05            0.73357D-06            0.47565D-06      
 
857
      0.30516D+06            0.10833D-03           -0.20797D-04            0.57006D-05            0.36958D-05      
 
858
      0.69446D+05            0.56967D-03           -0.10915D-03            0.30007D-04            0.19458D-04      
 
859
      0.19669D+05            0.24008D-02           -0.46210D-03            0.12656D-03            0.82050D-04      
 
860
      0.64171D+04            0.86873D-02           -0.16722D-02            0.46045D-03            0.29861D-03      
 
861
      0.23169D+04            0.27757D-01           -0.54266D-02            0.14868D-02            0.96393D-03      
 
862
      0.90383D+03            0.78539D-01           -0.15659D-01            0.43333D-02            0.28116D-02      
 
863
      0.37463D+03            0.19113D+00           -0.40718D-01            0.11232D-01            0.72877D-02      
 
864
      0.16254D+03            0.37483D+00           -0.89695D-01            0.25362D-01            0.16490D-01      
 
865
      0.73143D+02            0.50000D+00           -0.15484D+00            0.44231D-01            0.28807D-01      
 
866
      0.33633D+02            0.34575D+00           -0.15303D+00            0.47799D-01            0.31383D-01      
 
867
      0.14693D+02            0.64317D-01            0.93275D-01           -0.34983D-01           -0.23300D-01      
 
868
      0.68519D+01           -0.46261D-02            0.50000D+00           -0.21458D+00           -0.14600D+00      
 
869
      0.31130D+01            0.21093D-02            0.43049D+00           -0.29043D+00           -0.21031D+00      
 
870
      0.12331D+01           -0.10650D-02            0.62772D-01            0.15465D+00            0.13017D+00      
 
871
      0.59366D+00            0.61749D-03           -0.89269D-02            0.50000D+00            0.50000D+00      
 
872
      0.25315D+00           -0.21718D-03            0.22975D-02            0.26264D+00            0.47675D+00      
 
873
K    S
 
874
      0.52505D-01            1.0000000        
 
875
K    S
 
876
      0.28667D-01            1.0000000        
 
877
K    S
 
878
      0.13996D-01            1.0000000        
 
879
K    P
 
880
      0.53498D+04            0.14109D-03           -0.35791D-04      
 
881
      0.12676D+04            0.12460D-02           -0.31191D-03      
 
882
      0.41113D+03            0.70398D-02           -0.17944D-02      
 
883
      0.15534D+03            0.30381D-01           -0.76953D-02      
 
884
      0.65684D+02            0.95324D-01           -0.24970D-01      
 
885
      0.29799D+02            0.23597D+00           -0.62505D-01      
 
886
      0.14136D+02            0.41435D+00           -0.11872D+00      
 
887
      0.68802D+01            0.50000D+00           -0.14011D+00      
 
888
      0.33254D+01            0.32581D+00           -0.60933D-01      
 
889
      0.15655D+01            0.72058D-01            0.25777D+00      
 
890
      0.71868D+00           -0.39845D-03            0.50000D+00      
 
891
K    P
 
892
      0.31751D+00            1.0000000        
 
893
K    P
 
894
      0.13289D+00            1.0000000        
 
895
K    P
 
896
      0.38000D-01            1.0000000        
 
897
K    D
 
898
      0.12570D+02            0.41832D-01      
 
899
      0.34100D+01            0.19753D+00      
 
900
      0.10520D+01            0.50000D+00      
 
901
K    D
 
902
      0.32100D+00            1.0000000        
 
903
K    D
 
904
      0.82800D-01            1.0000000        
 
905
K    D
 
906
      0.21200D-01            1.0000000        
 
907
K    F
 
908
      0.400000D+00           1.0000000        
 
909
end
 
910
basis "Ca_pc-3" SPHERICAL
 
911
Ca    S
 
912
      0.23880D+07            0.13096D-04           -0.26269D-05            0.71253D-06            0.44310D-06      
 
913
      0.35766D+06            0.10179D-03           -0.20446D-04            0.55335D-05            0.34426D-05      
 
914
      0.81408D+05            0.53508D-03           -0.10733D-03            0.29143D-04            0.18120D-04      
 
915
      0.23062D+05            0.22551D-02           -0.45403D-03            0.12277D-03            0.76397D-04      
 
916
      0.75249D+04            0.81624D-02           -0.16447D-02            0.44734D-03            0.27809D-03      
 
917
      0.27172D+04            0.26118D-01           -0.53362D-02            0.14432D-02            0.89844D-03      
 
918
      0.10600D+04            0.74177D-01           -0.15459D-01            0.42259D-02            0.26275D-02      
 
919
      0.43938D+03            0.18210D+00           -0.40358D-01            0.10987D-01            0.68486D-02      
 
920
      0.19071D+03            0.36274D+00           -0.90038D-01            0.25148D-01            0.15662D-01      
 
921
      0.85969D+02            0.50000D+00           -0.15816D+00            0.44541D-01            0.27923D-01      
 
922
      0.39674D+02            0.36832D+00           -0.16839D+00            0.51875D-01            0.32529D-01      
 
923
      0.17788D+02            0.79590D-01            0.61713D-01           -0.23919D-01           -0.14885D-01      
 
924
      0.82730D+01           -0.36485D-02            0.50000D+00           -0.20796D+00           -0.13748D+00      
 
925
      0.37864D+01            0.21449D-02            0.48037D+00           -0.31365D+00           -0.21782D+00      
 
926
      0.15707D+01           -0.12210D-02            0.86373D-01            0.87319D-01            0.67258D-01      
 
927
      0.79202D+00            0.75012D-03           -0.10643D-01            0.50000D+00            0.50000D+00      
 
928
      0.35016D+00           -0.28452D-03            0.29663D-02            0.31216D+00            0.49117D+00      
 
929
Ca    S
 
930
      0.96206D-01            1.0000000        
 
931
Ca    S
 
932
      0.49698D-01            1.0000000        
 
933
Ca    S
 
934
      0.21840D-01            1.0000000        
 
935
Ca    P
 
936
      0.62417D+04            0.13190D-03           -0.35332D-04      
 
937
      0.14786D+04            0.11667D-02           -0.30823D-03      
 
938
      0.47955D+03            0.66117D-02           -0.17797D-02      
 
939
      0.18148D+03            0.28556D-01           -0.76341D-02      
 
940
      0.77017D+02            0.90262D-01           -0.24972D-01      
 
941
      0.35045D+02            0.22623D+00           -0.63273D-01      
 
942
      0.16721D+02            0.40369D+00           -0.12233D+00      
 
943
      0.82145D+01            0.50000D+00           -0.14872D+00      
 
944
      0.40200D+01            0.34119D+00           -0.75174D-01      
 
945
      0.19362D+01            0.84115D-01            0.24257D+00      
 
946
      0.91987D+00            0.79130D-03            0.50000D+00      
 
947
Ca    P
 
948
      0.42266D+00            1.0000000        
 
949
Ca    P
 
950
      0.18262D+00            1.0000000        
 
951
Ca    P
 
952
      0.52300D-01            1.0000000        
 
953
Ca    D
 
954
      0.20260D+02            0.33151D-01      
 
955
      0.55900D+01            0.17577D+00      
 
956
      0.17950D+01            0.50000D+00      
 
957
Ca    D
 
958
      0.59800D+00            1.0000000        
 
959
Ca    D
 
960
      0.17980D+00            1.0000000        
 
961
Ca    D
 
962
      0.51000D-01            1.0000000        
 
963
Ca    F
 
964
      0.500000D+00           1.0000000        
 
965
end
 
966
basis "Sc_pc-3" SPHERICAL
 
967
Sc    S
 
968
      0.27455D+07            0.12517D-04           -0.25347D-05            0.69133D-06            0.41859D-06      
 
969
      0.41107D+06            0.97346D-04           -0.19733D-04            0.53706D-05            0.32525D-05      
 
970
      0.93538D+05            0.51188D-03           -0.10366D-03            0.28302D-04            0.17135D-04      
 
971
      0.26494D+05            0.21582D-02           -0.43842D-03            0.11922D-03            0.72212D-04      
 
972
      0.86429D+04            0.78166D-02           -0.15901D-02            0.43484D-03            0.26325D-03      
 
973
      0.31200D+04            0.25050D-01           -0.51606D-02            0.14037D-02            0.85046D-03      
 
974
      0.12168D+04            0.71345D-01           -0.14997D-01            0.41216D-02            0.24959D-02      
 
975
      0.50424D+03            0.17623D+00           -0.39269D-01            0.10751D-01            0.65217D-02      
 
976
      0.21888D+03            0.35485D+00           -0.88405D-01            0.24818D-01            0.15058D-01      
 
977
      0.98769D+02            0.50000D+00           -0.15718D+00            0.44523D-01            0.27150D-01      
 
978
      0.45696D+02            0.38368D+00           -0.17507D+00            0.54093D-01            0.33096D-01      
 
979
      0.20814D+02            0.91196D-01            0.41221D-01           -0.16904D-01           -0.10298D-01      
 
980
      0.96374D+01           -0.25067D-02            0.49010D+00           -0.20400D+00           -0.13093D+00      
 
981
      0.44339D+01            0.20047D-02            0.50000D+00           -0.32403D+00           -0.21961D+00      
 
982
      0.18914D+01           -0.11623D-02            0.98542D-01            0.61096D-01            0.47213D-01      
 
983
      0.94923D+00            0.69730D-03           -0.96862D-02            0.50000D+00            0.47489D+00      
 
984
      0.41858D+00           -0.26904D-03            0.28597D-02            0.32822D+00            0.50000D+00      
 
985
Sc    S
 
986
      0.12270D+00            1.0000000        
 
987
Sc    S
 
988
      0.60831D-01            1.0000000        
 
989
Sc    S
 
990
      0.25511D-01            1.0000000        
 
991
Sc    P
 
992
      0.71514D+04            0.12540D-03           -0.34151D-04      
 
993
      0.16940D+04            0.11101D-02           -0.29847D-03      
 
994
      0.54947D+03            0.63048D-02           -0.17255D-02      
 
995
      0.20820D+03            0.27255D-01           -0.74164D-02      
 
996
      0.88510D+02            0.86873D-01           -0.24437D-01      
 
997
      0.40306D+02            0.22017D+00           -0.62746D-01      
 
998
      0.19265D+02            0.39850D+00           -0.12286D+00      
 
999
      0.94952D+01            0.50000D+00           -0.15229D+00      
 
1000
      0.46718D+01            0.34663D+00           -0.78897D-01      
 
1001
      0.22688D+01            0.87853D-01            0.24027D+00      
 
1002
      0.10802D+01            0.13537D-02            0.50000D+00      
 
1003
Sc    P
 
1004
      0.49637D+00            1.0000000        
 
1005
Sc    P
 
1006
      0.21481D+00            1.0000000        
 
1007
Sc    P
 
1008
      0.61000D-01            1.0000000        
 
1009
Sc    D
 
1010
      0.11697D+03            0.14588D-02      
 
1011
      0.34321D+02            0.12168D-01      
 
1012
      0.12620D+02            0.55012D-01      
 
1013
      0.54037D+01            0.14240D+00      
 
1014
      0.24641D+01            0.30775D+00      
 
1015
      0.11323D+01            0.44818D+00      
 
1016
      0.51425D+00            0.50000D+00      
 
1017
Sc    D
 
1018
      0.22852D+00            1.0000000        
 
1019
Sc    D
 
1020
      0.98744D-01            1.0000000        
 
1021
Sc    D
 
1022
      0.39444D-01            1.0000000        
 
1023
Sc    F
 
1024
      3.971000D+00           1.0000000        
 
1025
Sc    F
 
1026
      1.103000D+00           1.0000000        
 
1027
Sc    F
 
1028
      0.306000D+00           1.0000000        
 
1029
Sc    G
 
1030
      2.647000D+00           1.0000000        
 
1031
Sc    G
 
1032
      0.588000D+00           1.0000000        
 
1033
Sc    H
 
1034
      1.341000D+00           1.0000000        
 
1035
end
 
1036
basis "Ti_pc-3" SPHERICAL
 
1037
Ti    S
 
1038
      0.30885D+07            0.12198D-04           -0.24381D-05            0.67821D-06            0.41319D-06      
 
1039
      0.46252D+06            0.94842D-04           -0.18973D-04            0.52671D-05            0.32097D-05      
 
1040
      0.10525D+06            0.49876D-03           -0.99701D-04            0.27761D-04            0.16911D-04      
 
1041
      0.29809D+05            0.21032D-02           -0.42159D-03            0.11695D-03            0.71277D-04      
 
1042
      0.97243D+04            0.76188D-02           -0.15299D-02            0.42664D-03            0.25987D-03      
 
1043
      0.35104D+04            0.24430D-01           -0.49643D-02            0.13776D-02            0.83985D-03      
 
1044
      0.13691D+04            0.69687D-01           -0.14453D-01            0.40502D-02            0.24677D-02      
 
1045
      0.56735D+03            0.17276D+00           -0.37910D-01            0.10591D-01            0.64647D-02      
 
1046
      0.24634D+03            0.35012D+00           -0.85823D-01            0.24565D-01            0.14996D-01      
 
1047
      0.11124D+03            0.50000D+00           -0.15382D+00            0.44482D-01            0.27300D-01      
 
1048
      0.51549D+02            0.39298D+00           -0.17566D+00            0.55281D-01            0.34032D-01      
 
1049
      0.23687D+02            0.98671D-01            0.29341D-01           -0.12967D-01           -0.78831D-02      
 
1050
      0.10950D+02           -0.16629D-02            0.47570D+00           -0.20224D+00           -0.13077D+00      
 
1051
      0.50563D+01            0.18672D-02            0.50000D+00           -0.32940D+00           -0.22462D+00      
 
1052
      0.21869D+01           -0.10767D-02            0.10196D+00            0.57702D-01            0.44961D-01      
 
1053
      0.10828D+01            0.63064D-03           -0.86467D-02            0.50000D+00            0.47848D+00      
 
1054
      0.47707D+00           -0.24586D-03            0.26746D-02            0.32435D+00            0.50000D+00      
 
1055
Ti    S
 
1056
      0.14167D+00            1.0000000        
 
1057
Ti    S
 
1058
      0.68055D-01            1.0000000        
 
1059
Ti    S
 
1060
      0.28083D-01            1.0000000        
 
1061
Ti    P
 
1062
      0.81077D+04            0.12019D-03           -0.33306D-04      
 
1063
      0.19205D+04            0.10648D-02           -0.29174D-03      
 
1064
      0.62280D+03            0.60625D-02           -0.16884D-02      
 
1065
      0.23617D+03            0.26238D-01           -0.72769D-02      
 
1066
      0.10049D+03            0.84330D-01           -0.24140D-01      
 
1067
      0.45753D+02            0.21593D+00           -0.62796D-01      
 
1068
      0.21873D+02            0.39570D+00           -0.12422D+00      
 
1069
      0.10798D+02            0.50000D+00           -0.15605D+00      
 
1070
      0.53329D+01            0.34885D+00           -0.80562D-01      
 
1071
      0.26045D+01            0.89267D-01            0.24257D+00      
 
1072
      0.12430D+01            0.16655D-02            0.50000D+00      
 
1073
Ti    P
 
1074
      0.57357D+00            1.0000000        
 
1075
Ti    P
 
1076
      0.24913D+00            1.0000000        
 
1077
Ti    P
 
1078
      0.71000D-01            1.0000000        
 
1079
Ti    D
 
1080
      0.17542D+03            0.86142D-03      
 
1081
      0.52202D+02            0.73079D-02      
 
1082
      0.20282D+02            0.32009D-01      
 
1083
      0.89689D+01            0.10046D+00      
 
1084
      0.39602D+01            0.24980D+00      
 
1085
      0.18269D+01            0.41424D+00      
 
1086
      0.83414D+00            0.50000D+00      
 
1087
Ti    D
 
1088
      0.36979D+00            1.0000000        
 
1089
Ti    D
 
1090
      0.15730D+00            1.0000000        
 
1091
Ti    D
 
1092
      0.61494D-01            1.0000000        
 
1093
Ti    F
 
1094
      4.368000D+00           1.0000000        
 
1095
Ti    F
 
1096
      1.213000D+00           1.0000000        
 
1097
Ti    F
 
1098
      0.337000D+00           1.0000000        
 
1099
Ti    G
 
1100
      2.912000D+00           1.0000000        
 
1101
Ti    G
 
1102
      0.647000D+00           1.0000000        
 
1103
Ti    H
 
1104
      1.475000D+00           1.0000000        
 
1105
end
 
1106
basis "V_pc-3" SPHERICAL
 
1107
V    S
 
1108
      0.34546D+07            0.11916D-04           -0.23533D-05            0.66812D-06            0.40372D-06      
 
1109
      0.51731D+06            0.92650D-04           -0.18311D-04            0.51890D-05            0.31363D-05      
 
1110
      0.11772D+06            0.48717D-03           -0.96232D-04            0.27346D-04            0.16522D-04      
 
1111
      0.33343D+05            0.20546D-02           -0.40683D-03            0.11521D-03            0.69643D-04      
 
1112
      0.10877D+05            0.74441D-02           -0.14771D-02            0.42036D-03            0.25397D-03      
 
1113
      0.39264D+04            0.23884D-01           -0.47928D-02            0.13578D-02            0.82105D-03      
 
1114
      0.15313D+04            0.68233D-01           -0.13977D-01            0.39968D-02            0.24154D-02      
 
1115
      0.63452D+03            0.16972D+00           -0.36721D-01            0.10475D-01            0.63420D-02      
 
1116
      0.27557D+03            0.34594D+00           -0.83546D-01            0.24397D-01            0.14773D-01      
 
1117
      0.12452D+03            0.50000D+00           -0.15080D+00            0.44555D-01            0.27120D-01      
 
1118
      0.57800D+02            0.40164D+00           -0.17608D+00            0.56465D-01            0.34484D-01      
 
1119
      0.26765D+02            0.10604D+00            0.18961D-01           -0.93784D-02           -0.56098D-02      
 
1120
      0.12352D+02           -0.76284D-03            0.46230D+00           -0.20086D+00           -0.12878D+00      
 
1121
      0.57251D+01            0.17201D-02            0.50000D+00           -0.33468D+00           -0.22615D+00      
 
1122
      0.25089D+01           -0.99147D-03            0.10567D+00            0.52380D-01            0.40738D-01      
 
1123
      0.12273D+01            0.56803D-03           -0.75960D-02            0.50000D+00            0.47053D+00      
 
1124
      0.53925D+00           -0.22430D-03            0.24862D-02            0.32603D+00            0.50000D+00      
 
1125
V    S
 
1126
      0.16398D+00            1.0000000        
 
1127
V    S
 
1128
      0.75963D-01            1.0000000        
 
1129
V    S
 
1130
      0.30570D-01            1.0000000        
 
1131
V    P
 
1132
      0.91030D+04            0.11621D-03           -0.32597D-04      
 
1133
      0.21558D+04            0.10302D-02           -0.28618D-03      
 
1134
      0.69916D+03            0.58744D-02           -0.16560D-02      
 
1135
      0.26537D+03            0.25441D-01           -0.71543D-02      
 
1136
      0.11299D+03            0.82348D-01           -0.23862D-01      
 
1137
      0.51446D+02            0.21262D+00           -0.62766D-01      
 
1138
      0.24598D+02            0.39384D+00           -0.12520D+00      
 
1139
      0.12157D+02            0.50000D+00           -0.15901D+00      
 
1140
      0.60245D+01            0.35011D+00           -0.81156D-01      
 
1141
      0.29557D+01            0.90081D-01            0.24438D+00      
 
1142
      0.14111D+01            0.19197D-02            0.50000D+00      
 
1143
V    P
 
1144
      0.65058D+00            1.0000000        
 
1145
V    P
 
1146
      0.28219D+00            1.0000000        
 
1147
V    P
 
1148
      0.81000D-01            1.0000000        
 
1149
V    D
 
1150
      0.20661D+03            0.81491D-03      
 
1151
      0.61670D+02            0.69690D-02      
 
1152
      0.24028D+02            0.31300D-01      
 
1153
      0.10576D+02            0.10153D+00      
 
1154
      0.46823D+01            0.25206D+00      
 
1155
      0.21713D+01            0.41796D+00      
 
1156
      0.99731D+00            0.50000D+00      
 
1157
V    D
 
1158
      0.44516D+00            1.0000000        
 
1159
V    D
 
1160
      0.18977D+00            1.0000000        
 
1161
V    D
 
1162
      0.73987D-01            1.0000000        
 
1163
V    F
 
1164
      4.804000D+00           1.0000000        
 
1165
V    F
 
1166
      1.335000D+00           1.0000000        
 
1167
V    F
 
1168
      0.371000D+00           1.0000000        
 
1169
V    G
 
1170
      3.203000D+00           1.0000000        
 
1171
V    G
 
1172
      0.712000D+00           1.0000000        
 
1173
V    H
 
1174
      1.623000D+00           1.0000000        
 
1175
end
 
1176
basis "Cr_pc-3" SPHERICAL
 
1177
Cr    S
 
1178
      0.38062D+07            0.11791D-04           -0.23175D-05            0.66614D-06            0.40252D-06      
 
1179
      0.56978D+06            0.91708D-04           -0.18035D-04            0.51754D-05            0.31281D-05      
 
1180
      0.12968D+06            0.48204D-03           -0.94764D-04            0.27261D-04            0.16471D-04      
 
1181
      0.36746D+05            0.20312D-02           -0.40019D-03            0.11477D-03            0.69378D-04      
 
1182
      0.11992D+05            0.73583D-02           -0.14532D-02            0.41861D-03            0.25291D-03      
 
1183
      0.43299D+04            0.23607D-01           -0.47129D-02            0.13523D-02            0.81774D-03      
 
1184
      0.16892D+04            0.67459D-01           -0.13751D-01            0.39799D-02            0.24051D-02      
 
1185
      0.70025D+03            0.16804D+00           -0.36146D-01            0.10446D-01            0.63243D-02      
 
1186
      0.30430D+03            0.34353D+00           -0.82451D-01            0.24369D-01            0.14756D-01      
 
1187
      0.13763D+03            0.50000D+00           -0.14947D+00            0.44774D-01            0.27255D-01      
 
1188
      0.63984D+02            0.40692D+00           -0.17674D+00            0.57326D-01            0.35010D-01      
 
1189
      0.29776D+02            0.11078D+00            0.13033D-01           -0.72192D-02           -0.42702D-02      
 
1190
      0.13758D+02           -0.17026D-03            0.45486D+00           -0.20080D+00           -0.12875D+00      
 
1191
      0.64010D+01            0.16314D-02            0.50000D+00           -0.33833D+00           -0.22836D+00      
 
1192
      0.28345D+01           -0.93404D-03            0.10774D+00            0.52206D-01            0.40720D-01      
 
1193
      0.13701D+01            0.52354D-03           -0.66659D-02            0.50000D+00            0.46750D+00      
 
1194
      0.60066D+00           -0.20853D-03            0.22903D-02            0.32477D+00            0.50000D+00      
 
1195
Cr    S
 
1196
      0.18525D+00            1.0000000        
 
1197
Cr    S
 
1198
      0.83011D-01            1.0000000        
 
1199
Cr    S
 
1200
      0.32758D-01            1.0000000        
 
1201
Cr    P
 
1202
      0.10099D+05            0.11389D-03           -0.32241D-04      
 
1203
      0.23923D+04            0.10092D-02           -0.28341D-03      
 
1204
      0.77610D+03            0.57593D-02           -0.16387D-02      
 
1205
      0.29478D+03            0.24959D-01           -0.70972D-02      
 
1206
      0.12558D+03            0.81220D-01           -0.23759D-01      
 
1207
      0.57192D+02            0.21083D+00           -0.63007D-01      
 
1208
      0.27355D+02            0.39351D+00           -0.12634D+00      
 
1209
      0.13536D+02            0.50000D+00           -0.16146D+00      
 
1210
      0.67298D+01            0.34965D+00           -0.80464D-01      
 
1211
      0.33168D+01            0.89890D-01            0.24715D+00      
 
1212
      0.15834D+01            0.21226D-02            0.50000D+00      
 
1213
Cr    P
 
1214
      0.72906D+00            1.0000000        
 
1215
Cr    P
 
1216
      0.31575D+00            1.0000000        
 
1217
Cr    P
 
1218
      0.90000D-01            1.0000000        
 
1219
Cr    D
 
1220
      0.22930D+03            0.85079D-03      
 
1221
      0.68440D+02            0.73318D-02      
 
1222
      0.26605D+02            0.33370D-01      
 
1223
      0.11737D+02            0.10680D+00      
 
1224
      0.52469D+01            0.26150D+00      
 
1225
      0.24447D+01            0.42569D+00      
 
1226
      0.11263D+01            0.50000D+00      
 
1227
Cr    D
 
1228
      0.50320D+00            1.0000000        
 
1229
Cr    D
 
1230
      0.21363D+00            1.0000000        
 
1231
Cr    D
 
1232
      0.82645D-01            1.0000000        
 
1233
Cr    F
 
1234
      5.285000D+00           1.0000000        
 
1235
Cr    F
 
1236
      1.468000D+00           1.0000000        
 
1237
Cr    F
 
1238
      0.408000D+00           1.0000000        
 
1239
Cr    G
 
1240
      3.523000D+00           1.0000000        
 
1241
Cr    G
 
1242
      0.783000D+00           1.0000000        
 
1243
Cr    H
 
1244
      1.785000D+00           1.0000000        
 
1245
end
 
1246
basis "Mn_pc-3" SPHERICAL
 
1247
Mn    S
 
1248
      0.42472D+07            0.11432D-04           -0.22316D-05            0.64960D-06            0.39174D-06      
 
1249
      0.63549D+06            0.89014D-04           -0.17384D-04            0.50527D-05            0.30479D-05      
 
1250
      0.14446D+06            0.46879D-03           -0.91539D-04            0.26666D-04            0.16078D-04      
 
1251
      0.40876D+05            0.19792D-02           -0.38721D-03            0.11249D-03            0.67863D-04      
 
1252
      0.13327D+05            0.71761D-02           -0.14076D-02            0.41057D-03            0.24754D-03      
 
1253
      0.48077D+04            0.23079D-01           -0.45736D-02            0.13295D-02            0.80234D-03      
 
1254
      0.18728D+04            0.66162D-01           -0.13390D-01            0.39235D-02            0.23662D-02      
 
1255
      0.77555D+03            0.16537D+00           -0.35266D-01            0.10326D-01            0.62396D-02      
 
1256
      0.33684D+03            0.33998D+00           -0.80846D-01            0.24187D-01            0.14615D-01      
 
1257
      0.15231D+03            0.50000D+00           -0.14754D+00            0.44800D-01            0.27219D-01      
 
1258
      0.70843D+02            0.41386D+00           -0.17745D+00            0.58192D-01            0.35458D-01      
 
1259
      0.33105D+02            0.11674D+00            0.61164D-02           -0.46186D-02           -0.26360D-02      
 
1260
      0.15273D+02            0.56331D-03            0.44641D+00           -0.20008D+00           -0.12803D+00      
 
1261
      0.71247D+01            0.15186D-02            0.50000D+00           -0.34153D+00           -0.22966D+00      
 
1262
      0.31782D+01           -0.86991D-03            0.10989D+00            0.50744D-01            0.39216D-01      
 
1263
      0.15202D+01            0.47875D-03           -0.59685D-02            0.50000D+00            0.46437D+00      
 
1264
      0.66397D+00           -0.19132D-03            0.21431D-02            0.32445D+00            0.50000D+00      
 
1265
Mn    S
 
1266
      0.20535D+00            1.0000000        
 
1267
Mn    S
 
1268
      0.89815D-01            1.0000000        
 
1269
Mn    S
 
1270
      0.34836D-01            1.0000000        
 
1271
Mn    P
 
1272
      0.11175D+05            0.11115D-03           -0.31753D-04      
 
1273
      0.26488D+04            0.98407D-03           -0.27932D-03      
 
1274
      0.85951D+03            0.56239D-02           -0.16149D-02      
 
1275
      0.32660D+03            0.24402D-01           -0.70140D-02      
 
1276
      0.13915D+03            0.79878D-01           -0.23583D-01      
 
1277
      0.63355D+02            0.20872D+00           -0.63114D-01      
 
1278
      0.30289D+02            0.39299D+00           -0.12737D+00      
 
1279
      0.14988D+02            0.50000D+00           -0.16388D+00      
 
1280
      0.74675D+01            0.34902D+00           -0.79445D-01      
 
1281
      0.36886D+01            0.89348D-01            0.25039D+00      
 
1282
      0.17603D+01            0.21584D-02            0.50000D+00      
 
1283
Mn    P
 
1284
      0.80955D+00            1.0000000        
 
1285
Mn    P
 
1286
      0.34987D+00            1.0000000        
 
1287
Mn    P
 
1288
      0.10000D+00            1.0000000        
 
1289
Mn    D
 
1290
      0.26065D+03            0.83078D-03      
 
1291
      0.78074D+02            0.71829D-02      
 
1292
      0.30399D+02            0.33234D-01      
 
1293
      0.13402D+02            0.10779D+00      
 
1294
      0.60196D+01            0.26354D+00      
 
1295
      0.28178D+01            0.42856D+00      
 
1296
      0.13050D+01            0.50000D+00      
 
1297
Mn    D
 
1298
      0.58711D+00            1.0000000        
 
1299
Mn    D
 
1300
      0.25066D+00            1.0000000        
 
1301
Mn    D
 
1302
      0.97262D-01            1.0000000        
 
1303
Mn    F
 
1304
      5.813000D+00           1.0000000        
 
1305
Mn    F
 
1306
      1.615000D+00           1.0000000        
 
1307
Mn    F
 
1308
      0.449000D+00           1.0000000        
 
1309
Mn    G
 
1310
      3.876000D+00           1.0000000        
 
1311
Mn    G
 
1312
      0.861000D+00           1.0000000        
 
1313
Mn    H
 
1314
      1.964000D+00           1.0000000        
 
1315
end
 
1316
basis "Fe_pc-3" SPHERICAL
 
1317
Fe    S
 
1318
      0.46579D+07            0.11285D-04           -0.21892D-05            0.63973D-06            0.39301D-06      
 
1319
      0.69747D+06            0.87756D-04           -0.17030D-04            0.49697D-05            0.30538D-05      
 
1320
      0.15869D+06            0.46164D-03           -0.89589D-04            0.26197D-04            0.16092D-04      
 
1321
      0.44914D+05            0.19505D-02           -0.37915D-03            0.11059D-03            0.67965D-04      
 
1322
      0.14630D+05            0.70858D-02           -0.13814D-02            0.40443D-03            0.24841D-03      
 
1323
      0.52730D+04            0.22806D-01           -0.44898D-02            0.13105D-02            0.80565D-03      
 
1324
      0.20540D+04            0.65386D-01           -0.13148D-01            0.38670D-02            0.23759D-02      
 
1325
      0.85096D+03            0.16361D+00           -0.34635D-01            0.10184D-01            0.62686D-02      
 
1326
      0.36988D+03            0.33736D+00           -0.79592D-01            0.23898D-01            0.14713D-01      
 
1327
      0.16739D+03            0.50000D+00           -0.14594D+00            0.44519D-01            0.27551D-01      
 
1328
      0.77952D+02            0.41976D+00           -0.17795D+00            0.58528D-01            0.36343D-01      
 
1329
      0.36582D+02            0.12211D+00            0.33253D-03           -0.24304D-02           -0.13318D-02      
 
1330
      0.16851D+02            0.13315D-02            0.43968D+00           -0.19822D+00           -0.12921D+00      
 
1331
      0.78782D+01            0.13711D-02            0.50000D+00           -0.34242D+00           -0.23442D+00      
 
1332
      0.35376D+01           -0.78210D-03            0.11152D+00            0.50585D-01            0.39639D-01      
 
1333
      0.16708D+01            0.41797D-03           -0.52378D-02            0.50000D+00            0.47386D+00      
 
1334
      0.72574D+00           -0.16356D-03            0.19290D-02            0.31887D+00            0.50000D+00      
 
1335
Fe    S
 
1336
      0.21232D+00            1.0000000        
 
1337
Fe    S
 
1338
      0.94208D-01            1.0000000        
 
1339
Fe    S
 
1340
      0.36855D-01            1.0000000        
 
1341
Fe    P
 
1342
      0.12322D+05            0.10869D-03           -0.31235D-04      
 
1343
      0.29157D+04            0.96565D-03           -0.27612D-03      
 
1344
      0.94518D+03            0.55296D-02           -0.15974D-02      
 
1345
      0.35928D+03            0.24005D-01           -0.69520D-02      
 
1346
      0.15310D+03            0.78959D-01           -0.23455D-01      
 
1347
      0.69704D+02            0.20734D+00           -0.63225D-01      
 
1348
      0.33329D+02            0.39266D+00           -0.12812D+00      
 
1349
      0.16509D+02            0.50000D+00           -0.16561D+00      
 
1350
      0.82446D+01            0.34861D+00           -0.78752D-01      
 
1351
      0.40855D+01            0.89090D-01            0.25262D+00      
 
1352
      0.19480D+01            0.22845D-02            0.50000D+00      
 
1353
Fe    P
 
1354
      0.89703D+00            1.0000000        
 
1355
Fe    P
 
1356
      0.38847D+00            1.0000000        
 
1357
Fe    P
 
1358
      0.11100D+00            1.0000000        
 
1359
Fe    D
 
1360
      0.27056D+03            0.96255D-03      
 
1361
      0.80792D+02            0.83663D-02      
 
1362
      0.31257D+02            0.38793D-01      
 
1363
      0.13809D+02            0.12076D+00      
 
1364
      0.62555D+01            0.28593D+00      
 
1365
      0.29228D+01            0.44482D+00      
 
1366
      0.13442D+01            0.50000D+00      
 
1367
Fe    D
 
1368
      0.59678D+00            1.0000000        
 
1369
Fe    D
 
1370
      0.25050D+00            1.0000000        
 
1371
Fe    D
 
1372
      0.95029D-01            1.0000000        
 
1373
Fe    F
 
1374
      6.395000D+00           1.0000000        
 
1375
Fe    F
 
1376
      1.776000D+00           1.0000000        
 
1377
Fe    F
 
1378
      0.493000D+00           1.0000000        
 
1379
Fe    G
 
1380
      4.263000D+00           1.0000000        
 
1381
Fe    G
 
1382
      0.947000D+00           1.0000000        
 
1383
Fe    H
 
1384
      2.160000D+00           1.0000000        
 
1385
end
 
1386
basis "Co_pc-3" SPHERICAL
 
1387
Co    S
 
1388
      0.50257D+07            0.11288D-04           -0.21986D-05            0.64103D-06            0.40268D-06      
 
1389
      0.75244D+06            0.87824D-04           -0.17111D-04            0.49828D-05            0.31311D-05      
 
1390
      0.17115D+06            0.46203D-03           -0.90019D-04            0.26263D-04            0.16495D-04      
 
1391
      0.48472D+05            0.19486D-02           -0.38028D-03            0.11070D-03            0.69574D-04      
 
1392
      0.15808D+05            0.70687D-02           -0.13835D-02            0.40410D-03            0.25379D-03      
 
1393
      0.57020D+04            0.22739D-01           -0.44942D-02            0.13093D-02            0.82320D-03      
 
1394
      0.22224D+04            0.65166D-01           -0.13157D-01            0.38601D-02            0.24248D-02      
 
1395
      0.92103D+03            0.16318D+00           -0.34679D-01            0.10181D-01            0.64090D-02      
 
1396
      0.40035D+03            0.33689D+00           -0.79803D-01            0.23905D-01            0.15046D-01      
 
1397
      0.18121D+03            0.50000D+00           -0.14657D+00            0.44677D-01            0.28284D-01      
 
1398
      0.84447D+02            0.42056D+00           -0.17893D+00            0.58724D-01            0.37266D-01      
 
1399
      0.39693D+02            0.12293D+00           -0.41628D-03           -0.20729D-02           -0.10728D-02      
 
1400
      0.18365D+02            0.14643D-02            0.43926D+00           -0.19859D+00           -0.13256D+00      
 
1401
      0.86147D+01            0.13530D-02            0.50000D+00           -0.34227D+00           -0.23913D+00      
 
1402
      0.38904D+01           -0.75360D-03            0.11158D+00            0.55104D-01            0.43273D-01      
 
1403
      0.18174D+01            0.38959D-03           -0.46480D-02            0.50000D+00            0.48612D+00      
 
1404
      0.78574D+00           -0.14867D-03            0.17325D-02            0.31219D+00            0.50000D+00      
 
1405
Co    S
 
1406
      0.21739D+00            1.0000000        
 
1407
Co    S
 
1408
      0.96783D-01            1.0000000        
 
1409
Co    S
 
1410
      0.38260D-01            1.0000000        
 
1411
Co    P
 
1412
      0.13773D+05            0.10266D-03           -0.29771D-04      
 
1413
      0.32630D+04            0.91058D-03           -0.26289D-03      
 
1414
      0.10584D+04            0.52222D-02           -0.15222D-02      
 
1415
      0.40245D+03            0.22737D-01           -0.66473D-02      
 
1416
      0.17143D+03            0.75574D-01           -0.22641D-01      
 
1417
      0.77938D+02            0.20085D+00           -0.61822D-01      
 
1418
      0.37233D+02            0.38631D+00           -0.12704D+00      
 
1419
      0.18424D+02            0.50000D+00           -0.16786D+00      
 
1420
      0.91941D+01            0.35456D+00           -0.82539D-01      
 
1421
      0.45487D+01            0.92170D-01            0.24923D+00      
 
1422
      0.21658D+01            0.24176D-02            0.50000D+00      
 
1423
Co    P
 
1424
      0.99561D+00            1.0000000        
 
1425
Co    P
 
1426
      0.43036D+00            1.0000000        
 
1427
Co    P
 
1428
      0.12300D+00            1.0000000        
 
1429
Co    D
 
1430
      0.30844D+03            0.90560D-03      
 
1431
      0.92330D+02            0.78994D-02      
 
1432
      0.35867D+02            0.37096D-01      
 
1433
      0.15802D+02            0.11928D+00      
 
1434
      0.71451D+01            0.28397D+00      
 
1435
      0.33436D+01            0.44411D+00      
 
1436
      0.15405D+01            0.50000D+00      
 
1437
Co    D
 
1438
      0.68406D+00            1.0000000        
 
1439
Co    D
 
1440
      0.28699D+00            1.0000000        
 
1441
Co    D
 
1442
      0.10879D+00            1.0000000        
 
1443
Co    F
 
1444
      7.034000D+00           1.0000000        
 
1445
Co    F
 
1446
      1.954000D+00           1.0000000        
 
1447
Co    F
 
1448
      0.543000D+00           1.0000000        
 
1449
Co    G
 
1450
      4.689000D+00           1.0000000        
 
1451
Co    G
 
1452
      1.042000D+00           1.0000000        
 
1453
Co    H
 
1454
      2.376000D+00           1.0000000        
 
1455
end
 
1456
basis "Ni_pc-3" SPHERICAL
 
1457
Ni    S
 
1458
      0.54837D+07            0.11138D-04           -0.21545D-05            0.63274D-06            0.40011D-06      
 
1459
      0.82061D+06            0.86698D-04           -0.16773D-04            0.49205D-05            0.31127D-05      
 
1460
      0.18663D+06            0.45620D-03           -0.88276D-04            0.25940D-04            0.16401D-04      
 
1461
      0.52841D+05            0.19249D-02           -0.37300D-03            0.10939D-03            0.69211D-04      
 
1462
      0.17236D+05            0.69769D-02           -0.13562D-02            0.39897D-03            0.25222D-03      
 
1463
      0.62223D+04            0.22417D-01           -0.43984D-02            0.12910D-02            0.81715D-03      
 
1464
      0.24271D+04            0.64264D-01           -0.12882D-01            0.38065D-02            0.24068D-02      
 
1465
      0.10062D+04            0.16123D+00           -0.33984D-01            0.10052D-01            0.63711D-02      
 
1466
      0.43752D+03            0.33416D+00           -0.78459D-01            0.23666D-01            0.14992D-01      
 
1467
      0.19811D+03            0.50000D+00           -0.14482D+00            0.44488D-01            0.28359D-01      
 
1468
      0.92400D+02            0.42653D+00           -0.17923D+00            0.59182D-01            0.37787D-01      
 
1469
      0.43592D+02            0.12860D+00           -0.61765D-02            0.13098D-03            0.39147D-03      
 
1470
      0.20119D+02            0.22775D-02            0.43230D+00           -0.19707D+00           -0.13251D+00      
 
1471
      0.94519D+01            0.12120D-02            0.50000D+00           -0.34396D+00           -0.24135D+00      
 
1472
      0.42943D+01           -0.68143D-03            0.11345D+00            0.52925D-01            0.41150D-01      
 
1473
      0.19867D+01            0.34463D-03           -0.39613D-02            0.50000D+00            0.48854D+00      
 
1474
      0.85448D+00           -0.12928D-03            0.15409D-02            0.31147D+00            0.50000D+00      
 
1475
Ni    S
 
1476
      0.22643D+00            1.0000000        
 
1477
Ni    S
 
1478
      0.10034D+00            1.0000000        
 
1479
Ni    S
 
1480
      0.39770D-01            1.0000000        
 
1481
Ni    P
 
1482
      0.14973D+05            0.10171D-03           -0.29667D-04      
 
1483
      0.35432D+04            0.90424D-03           -0.26292D-03      
 
1484
      0.11486D+04            0.51910D-02           -0.15219D-02      
 
1485
      0.43698D+03            0.22592D-01           -0.66533D-02      
 
1486
      0.18620D+03            0.75298D-01           -0.22695D-01      
 
1487
      0.84675D+02            0.20070D+00           -0.62283D-01      
 
1488
      0.40451D+02            0.38744D+00           -0.12825D+00      
 
1489
      0.20029D+02            0.50000D+00           -0.16948D+00      
 
1490
      0.10019D+02            0.35233D+00           -0.80828D-01      
 
1491
      0.49756D+01            0.91021D-01            0.25208D+00      
 
1492
      0.23694D+01            0.25445D-02            0.50000D+00      
 
1493
Ni    P
 
1494
      0.10895D+01            1.0000000        
 
1495
Ni    P
 
1496
      0.47095D+00            1.0000000        
 
1497
Ni    P
 
1498
      0.13500D+00            1.0000000        
 
1499
Ni    D
 
1500
      0.34056D+03            0.90048D-03      
 
1501
      0.10206D+03            0.78887D-02      
 
1502
      0.39662D+02            0.37411D-01      
 
1503
      0.17467D+02            0.12114D+00      
 
1504
      0.79180D+01            0.28708D+00      
 
1505
      0.37118D+01            0.44666D+00      
 
1506
      0.17119D+01            0.50000D+00      
 
1507
Ni    D
 
1508
      0.75974D+00            1.0000000        
 
1509
Ni    D
 
1510
      0.31789D+00            1.0000000        
 
1511
Ni    D
 
1512
      0.11987D+00            1.0000000        
 
1513
Ni    F
 
1514
      7.738000D+00           1.0000000        
 
1515
Ni    F
 
1516
      2.149000D+00           1.0000000        
 
1517
Ni    F
 
1518
      0.597000D+00           1.0000000        
 
1519
Ni    G
 
1520
      5.158000D+00           1.0000000        
 
1521
Ni    G
 
1522
      1.146000D+00           1.0000000        
 
1523
Ni    H
 
1524
      2.614000D+00           1.0000000        
 
1525
end
 
1526
basis "Cu_pc-3" SPHERICAL
 
1527
Cu    S
 
1528
      0.58784D+07            0.11146D-04           -0.21680D-05            0.63645D-06            0.40655D-06      
 
1529
      0.88071D+06            0.86602D-04           -0.16848D-04            0.49413D-05            0.31578D-05      
 
1530
      0.20047D+06            0.45538D-03           -0.88613D-04            0.26026D-04            0.16622D-04      
 
1531
      0.56771D+05            0.19216D-02           -0.37444D-03            0.10979D-03            0.70178D-04      
 
1532
      0.18518D+05            0.69654D-02           -0.13616D-02            0.40033D-03            0.25563D-03      
 
1533
      0.66846D+04            0.22384D-01           -0.44165D-02            0.12962D-02            0.82892D-03      
 
1534
      0.26074D+04            0.64169D-01           -0.12937D-01            0.38201D-02            0.24398D-02      
 
1535
      0.10810D+04            0.16104D+00           -0.34137D-01            0.10099D-01            0.64672D-02      
 
1536
      0.47008D+03            0.33397D+00           -0.78885D-01            0.23780D-01            0.15215D-01      
 
1537
      0.21286D+03            0.50000D+00           -0.14577D+00            0.44827D-01            0.28875D-01      
 
1538
      0.99317D+02            0.42661D+00           -0.18040D+00            0.59534D-01            0.38383D-01      
 
1539
      0.46874D+02            0.12852D+00           -0.57804D-02            0.10531D-03            0.42566D-03      
 
1540
      0.21733D+02            0.22131D-02            0.43344D+00           -0.19861D+00           -0.13506D+00      
 
1541
      0.10242D+02            0.12512D-02            0.50000D+00           -0.34425D+00           -0.24362D+00      
 
1542
      0.46733D+01           -0.68953D-03            0.11327D+00            0.56962D-01            0.44146D-01      
 
1543
      0.21484D+01            0.34159D-03           -0.36218D-02            0.50000D+00            0.49397D+00      
 
1544
      0.92213D+00           -0.12681D-03            0.14386D-02            0.30806D+00            0.50000D+00      
 
1545
Cu    S
 
1546
      0.23922D+00            1.0000000        
 
1547
Cu    S
 
1548
      0.10521D+00            1.0000000        
 
1549
Cu    S
 
1550
      0.41629D-01            1.0000000        
 
1551
Cu    P
 
1552
      0.16206D+05            0.10083D-03           -0.29573D-04      
 
1553
      0.38372D+04            0.89557D-03           -0.26221D-03      
 
1554
      0.12444D+04            0.51418D-02           -0.15159D-02      
 
1555
      0.47362D+03            0.22394D-01           -0.66413D-02      
 
1556
      0.20177D+03            0.74927D-01           -0.22713D-01      
 
1557
      0.91728D+02            0.20038D+00           -0.62675D-01      
 
1558
      0.43801D+02            0.38842D+00           -0.12938D+00      
 
1559
      0.21685D+02            0.50000D+00           -0.17111D+00      
 
1560
      0.10862D+02            0.34988D+00           -0.78568D-01      
 
1561
      0.54039D+01            0.89383D-01            0.25603D+00      
 
1562
      0.25731D+01            0.24993D-02            0.50000D+00      
 
1563
Cu    P
 
1564
      0.11834D+01            1.0000000        
 
1565
Cu    P
 
1566
      0.51174D+00            1.0000000        
 
1567
Cu    P
 
1568
      0.14600D+00            1.0000000        
 
1569
Cu    D
 
1570
      0.36574D+03            0.94145D-03      
 
1571
      0.10961D+03            0.82721D-02      
 
1572
      0.42546D+02            0.39423D-01      
 
1573
      0.18750D+02            0.12652D+00      
 
1574
      0.85333D+01            0.29601D+00      
 
1575
      0.40034D+01            0.45311D+00      
 
1576
      0.18461D+01            0.50000D+00      
 
1577
Cu    D
 
1578
      0.81860D+00            1.0000000        
 
1579
Cu    D
 
1580
      0.34174D+00            1.0000000        
 
1581
Cu    D
 
1582
      0.12829D+00            1.0000000        
 
1583
Cu    F
 
1584
      8.511000D+00           1.0000000        
 
1585
Cu    F
 
1586
      2.364000D+00           1.0000000        
 
1587
Cu    F
 
1588
      0.657000D+00           1.0000000        
 
1589
Cu    G
 
1590
      5.674000D+00           1.0000000        
 
1591
Cu    G
 
1592
      1.261000D+00           1.0000000        
 
1593
Cu    H
 
1594
      2.875000D+00           1.0000000        
 
1595
end
 
1596
basis "Zn_pc-3" SPHERICAL
 
1597
Zn    S
 
1598
      0.63422D+07            0.11057D-04           -0.21491D-05            0.63296D-06            0.40685D-06      
 
1599
      0.94980D+06            0.85961D-04           -0.16711D-04            0.49177D-05            0.31625D-05      
 
1600
      0.21616D+06            0.45195D-03           -0.87888D-04            0.25895D-04            0.16641D-04      
 
1601
      0.61229D+05            0.19063D-02           -0.37118D-03            0.10921D-03            0.70249D-04      
 
1602
      0.19976D+05            0.69098D-02           -0.13499D-02            0.39811D-03            0.25580D-03      
 
1603
      0.72114D+04            0.22210D-01           -0.43784D-02            0.12896D-02            0.82990D-03      
 
1604
      0.28124D+04            0.63732D-01           -0.12839D-01            0.38028D-02            0.24437D-02      
 
1605
      0.11657D+04            0.16017D+00           -0.33913D-01            0.10070D-01            0.64896D-02      
 
1606
      0.50683D+03            0.33275D+00           -0.78495D-01            0.23733D-01            0.15278D-01      
 
1607
      0.22954D+03            0.50000D+00           -0.14543D+00            0.44913D-01            0.29118D-01      
 
1608
      0.10714D+03            0.42915D+00           -0.18100D+00            0.59886D-01            0.38838D-01      
 
1609
      0.50645D+02            0.13080D+00           -0.78541D-02            0.99808D-03            0.10486D-02      
 
1610
      0.23510D+02            0.25331D-02            0.43098D+00           -0.19883D+00           -0.13611D+00      
 
1611
      0.11100D+02            0.12033D-02            0.50000D+00           -0.34496D+00           -0.24525D+00      
 
1612
      0.50763D+01           -0.66020D-03            0.11366D+00            0.58414D-01            0.45191D-01      
 
1613
      0.23203D+01            0.32250D-03           -0.33948D-02            0.50000D+00            0.49606D+00      
 
1614
      0.99255D+00           -0.11872D-03            0.13733D-02            0.30600D+00            0.50000D+00      
 
1615
Zn    S
 
1616
      0.25270D+00            1.0000000        
 
1617
Zn    S
 
1618
      0.11023D+00            1.0000000        
 
1619
Zn    S
 
1620
      0.43366D-01            1.0000000        
 
1621
Zn    P
 
1622
      0.17442D+05            0.10062D-03           -0.29647D-04      
 
1623
      0.41297D+04            0.89346D-03           -0.26313D-03      
 
1624
      0.13396D+04            0.51302D-02           -0.15197D-02      
 
1625
      0.51006D+03            0.22345D-01           -0.66666D-02      
 
1626
      0.21736D+03            0.74874D-01           -0.22810D-01      
 
1627
      0.98880D+02            0.20045D+00           -0.63124D-01      
 
1628
      0.47240D+02            0.38948D+00           -0.13042D+00      
 
1629
      0.23402D+02            0.50000D+00           -0.17253D+00      
 
1630
      0.11743D+02            0.34787D+00           -0.76472D-01      
 
1631
      0.58521D+01            0.88115D-01            0.25914D+00      
 
1632
      0.27873D+01            0.24669D-02            0.50000D+00      
 
1633
Zn    P
 
1634
      0.12815D+01            1.0000000        
 
1635
Zn    P
 
1636
      0.55370D+00            1.0000000        
 
1637
Zn    P
 
1638
      0.15800D+00            1.0000000        
 
1639
Zn    D
 
1640
      0.40137D+03            0.92840D-03      
 
1641
      0.12043D+03            0.81836D-02      
 
1642
      0.46778D+02            0.39332D-01      
 
1643
      0.20613D+02            0.12707D+00      
 
1644
      0.94033D+01            0.29681D+00      
 
1645
      0.44190D+01            0.45394D+00      
 
1646
      0.20392D+01            0.50000D+00      
 
1647
Zn    D
 
1648
      0.90400D+00            1.0000000        
 
1649
Zn    D
 
1650
      0.37687D+00            1.0000000        
 
1651
Zn    D
 
1652
      0.14113D+00            1.0000000        
 
1653
Zn    F
 
1654
      9.363000D+00           1.0000000        
 
1655
Zn    F
 
1656
      2.601000D+00           1.0000000        
 
1657
Zn    F
 
1658
      0.722000D+00           1.0000000        
 
1659
Zn    G
 
1660
      6.242000D+00           1.0000000        
 
1661
Zn    G
 
1662
      1.387000D+00           1.0000000        
 
1663
Zn    H
 
1664
      3.162000D+00           1.0000000        
 
1665
end
 
1666
basis "Ga_pc-3" SPHERICAL
 
1667
Ga    S
 
1668
      0.71894D+07            0.10482D-04           -0.19391D-05            0.60455D-06            0.34969D-06      
 
1669
      0.10768D+07            0.81504D-04           -0.15075D-04            0.46949D-05            0.27167D-05      
 
1670
      0.24504D+06            0.42848D-03           -0.79308D-04            0.24738D-04            0.14307D-04      
 
1671
      0.69419D+05            0.18075D-02           -0.33477D-03            0.10423D-03            0.60321D-04      
 
1672
      0.22645D+05            0.65561D-02           -0.12189D-02            0.38062D-03            0.22010D-03      
 
1673
      0.81746D+04            0.21097D-01           -0.39528D-02            0.12317D-02            0.71312D-03      
 
1674
      0.31884D+04            0.60705D-01           -0.11621D-01            0.36444D-02            0.21079D-02      
 
1675
      0.13215D+04            0.15368D+00           -0.30796D-01            0.96687D-02            0.56052D-02      
 
1676
      0.57481D+03            0.32343D+00           -0.71939D-01            0.23014D-01            0.13337D-01      
 
1677
      0.26075D+03            0.50000D+00           -0.13527D+00            0.44066D-01            0.25690D-01      
 
1678
      0.12213D+03            0.45386D+00           -0.17706D+00            0.61768D-01            0.36092D-01      
 
1679
      0.58439D+02            0.15770D+00           -0.32407D-01            0.10461D-01            0.64489D-02      
 
1680
      0.26599D+02            0.69506D-02            0.39087D+00           -0.18723D+00           -0.11516D+00      
 
1681
      0.12598D+02            0.39553D-03            0.50000D+00           -0.35766D+00           -0.22947D+00      
 
1682
      0.58757D+01           -0.32454D-03            0.13124D+00            0.13844D-01            0.95312D-02      
 
1683
      0.26792D+01            0.17452D-03           -0.14993D-02            0.50000D+00            0.44379D+00      
 
1684
      0.11596D+01           -0.71685D-04            0.12386D-02            0.34317D+00            0.50000D+00      
 
1685
Ga    S
 
1686
      0.33223D+00            1.0000000        
 
1687
Ga    S
 
1688
      0.15498D+00            1.0000000        
 
1689
Ga    S
 
1690
      0.61644D-01            1.0000000        
 
1691
Ga    P
 
1692
      0.17316D+05            0.11522D-03           -0.33313D-04           -0.26357D-04      
 
1693
      0.41001D+04            0.10212D-02           -0.29653D-03           -0.23412D-03      
 
1694
      0.13305D+04            0.58472D-02           -0.17007D-02           -0.13463D-02      
 
1695
      0.50616D+03            0.25431D-01           -0.74892D-02           -0.59213D-02      
 
1696
      0.21528D+03            0.84249D-01           -0.25261D-01           -0.20057D-01      
 
1697
      0.98046D+02            0.22065D+00           -0.68943D-01           -0.54813D-01      
 
1698
      0.46764D+02            0.41648D+00           -0.13782D+00           -0.11057D+00      
 
1699
      0.23101D+02            0.50000D+00           -0.17022D+00           -0.13644D+00      
 
1700
      0.11600D+02            0.31073D+00           -0.42146D-01           -0.27731D-01      
 
1701
      0.57896D+01            0.65685D-01            0.29894D+00            0.28555D+00      
 
1702
      0.27426D+01            0.11263D-02            0.50000D+00            0.50000D+00      
 
1703
      0.12569D+01            0.24455D-03            0.33455D+00            0.35095D+00      
 
1704
      0.53460D+00           -0.10739D-03            0.63648D-01           -0.38396D+00      
 
1705
Ga    P
 
1706
      0.20974D+00            1.0000000        
 
1707
Ga    P
 
1708
      0.80136D-01            1.0000000        
 
1709
Ga    P
 
1710
      0.28970D-01            1.0000000        
 
1711
Ga    D
 
1712
      0.49859D+03            0.70367D-03      
 
1713
      0.15048D+03            0.62530D-02      
 
1714
      0.58756D+02            0.31266D-01      
 
1715
      0.25681D+02            0.10971D+00      
 
1716
      0.11682D+02            0.26741D+00      
 
1717
      0.55423D+01            0.43469D+00      
 
1718
      0.25987D+01            0.50000D+00      
 
1719
      0.11808D+01            0.43031D+00      
 
1720
Ga    D
 
1721
      0.51026D+00            1.0000000        
 
1722
Ga    D
 
1723
      0.20170D+00            1.0000000        
 
1724
Ga    D
 
1725
      0.81000D-01            1.0000000        
 
1726
Ga    F
 
1727
      1.160000D+00           1.0000000        
 
1728
Ga    F
 
1729
      0.290000D+00           1.0000000        
 
1730
Ga    G
 
1731
      0.440000D+00           1.0000000        
 
1732
end
 
1733
basis "Ge_pc-3" SPHERICAL
 
1734
Ge    S
 
1735
      0.80983D+07            0.99760D-05           -0.17830D-05            0.58141D-06            0.31229D-06      
 
1736
      0.12119D+07            0.77657D-04           -0.13875D-04            0.45189D-05            0.24280D-05      
 
1737
      0.27566D+06            0.40844D-03           -0.73046D-04            0.23833D-04            0.12800D-04      
 
1738
      0.78062D+05            0.17245D-02           -0.30847D-03            0.10043D-03            0.53970D-04      
 
1739
      0.25441D+05            0.62690D-02           -0.11260D-02            0.36780D-03            0.19751D-03      
 
1740
      0.91688D+04            0.20248D-01           -0.36617D-02            0.11930D-02            0.64134D-03      
 
1741
      0.35698D+04            0.58516D-01           -0.10810D-01            0.35457D-02            0.19046D-02      
 
1742
      0.14779D+04            0.14900D+00           -0.28729D-01            0.94270D-02            0.50744D-02      
 
1743
      0.64285D+03            0.31662D+00           -0.67550D-01            0.22592D-01            0.12159D-01      
 
1744
      0.29196D+03            0.50000D+00           -0.12847D+00            0.43673D-01            0.23640D-01      
 
1745
      0.13712D+03            0.47377D+00           -0.17428D+00            0.63382D-01            0.34407D-01      
 
1746
      0.66021D+02            0.18164D+00           -0.49665D-01            0.17747D-01            0.99751D-02      
 
1747
      0.29676D+02            0.11131D-01            0.36068D+00           -0.17826D+00           -0.10185D+00      
 
1748
      0.14128D+02           -0.35783D-03            0.50000D+00           -0.36760D+00           -0.21939D+00      
 
1749
      0.66970D+01            0.19697D-05            0.14780D+00           -0.22695D-01           -0.15453D-01      
 
1750
      0.30410D+01            0.28529D-04            0.67002D-03            0.50000D+00            0.41414D+00      
 
1751
      0.13326D+01           -0.16643D-04            0.10144D-02            0.37395D+00            0.50000D+00      
 
1752
Ge    S
 
1753
      0.41513D+00            1.0000000        
 
1754
Ge    S
 
1755
      0.19796D+00            1.0000000        
 
1756
Ge    S
 
1757
      0.78803D-01            1.0000000        
 
1758
Ge    P
 
1759
      0.18319D+05            0.11711D-03           -0.33791D-04            0.24689D-04      
 
1760
      0.43388D+04            0.10372D-02           -0.30095D-03            0.22016D-03      
 
1761
      0.14084D+04            0.59347D-02           -0.17228D-02            0.12595D-02      
 
1762
      0.53595D+03            0.25818D-01           -0.75999D-02            0.55678D-02      
 
1763
      0.22772D+03            0.85738D-01           -0.25674D-01            0.18829D-01      
 
1764
      0.10358D+03            0.22460D+00           -0.70265D-01            0.51815D-01      
 
1765
      0.49288D+02            0.42322D+00           -0.14007D+00            0.10378D+00      
 
1766
      0.24269D+02            0.50000D+00           -0.17028D+00            0.12714D+00      
 
1767
      0.12161D+02            0.29906D+00           -0.29699D-01            0.13392D-01      
 
1768
      0.60571D+01            0.58770D-01            0.31297D+00           -0.27682D+00      
 
1769
      0.28656D+01            0.79084D-03            0.50000D+00           -0.48239D+00      
 
1770
      0.13099D+01            0.20085D-03            0.31085D+00           -0.26654D+00      
 
1771
      0.52487D+00           -0.92061D-04            0.47309D-01            0.50000D+00      
 
1772
Ge    P
 
1773
      0.23379D+00            1.0000000        
 
1774
Ge    P
 
1775
      0.97666D-01            1.0000000        
 
1776
Ge    P
 
1777
      0.37811D-01            1.0000000        
 
1778
Ge    D
 
1779
      0.58327D+03            0.60303D-03      
 
1780
      0.17668D+03            0.53976D-02      
 
1781
      0.68981D+02            0.27819D-01      
 
1782
      0.30008D+02            0.10158D+00      
 
1783
      0.13692D+02            0.25222D+00      
 
1784
      0.65483D+01            0.42428D+00      
 
1785
      0.31090D+01            0.50000D+00      
 
1786
      0.14407D+01            0.42947D+00      
 
1787
Ge    D
 
1788
      0.63896D+00            1.0000000        
 
1789
Ge    D
 
1790
      0.26123D+00            1.0000000        
 
1791
Ge    D
 
1792
      0.10400D+00            1.0000000        
 
1793
Ge    F
 
1794
      1.280000D+00           1.0000000        
 
1795
Ge    F
 
1796
      0.320000D+00           1.0000000        
 
1797
Ge    G
 
1798
      0.480000D+00           1.0000000        
 
1799
end
 
1800
basis "As_pc-3" SPHERICAL
 
1801
As    S
 
1802
      0.87002D+07            0.99875D-05           -0.17535D-05            0.58919D-06            0.30127D-06      
 
1803
      0.13028D+07            0.77655D-04           -0.13628D-04            0.45736D-05            0.23394D-05      
 
1804
      0.29658D+06            0.40800D-03           -0.71676D-04            0.24098D-04            0.12321D-04      
 
1805
      0.84061D+05            0.17199D-02           -0.30218D-03            0.10137D-03            0.51860D-04      
 
1806
      0.27444D+05            0.62331D-02           -0.10998D-02            0.37018D-03            0.18924D-03      
 
1807
      0.99138D+04            0.20073D-01           -0.35646D-02            0.11966D-02            0.61240D-03      
 
1808
      0.38689D+04            0.57888D-01           -0.10500D-01            0.35493D-02            0.18149D-02      
 
1809
      0.16055D+04            0.14729D+00           -0.27852D-01            0.94157D-02            0.48250D-02      
 
1810
      0.70023D+03            0.31360D+00           -0.65501D-01            0.22572D-01            0.11566D-01      
 
1811
      0.31895D+03            0.50000D+00           -0.12516D+00            0.43803D-01            0.22574D-01      
 
1812
      0.15028D+03            0.48511D+00           -0.17283D+00            0.64668D-01            0.33432D-01      
 
1813
      0.72646D+02            0.19669D+00           -0.59317D-01            0.22184D-01            0.11828D-01      
 
1814
      0.32554D+02            0.14072D-01            0.34200D+00           -0.17293D+00           -0.94214D-01      
 
1815
      0.15595D+02           -0.87185D-03            0.50000D+00           -0.37450D+00           -0.21323D+00      
 
1816
      0.74883D+01            0.23271D-03            0.16086D+00           -0.48591D-01           -0.31469D-01      
 
1817
      0.33900D+01           -0.75755D-04            0.26982D-02            0.50000D+00            0.39912D+00      
 
1818
      0.15049D+01            0.27301D-04            0.74798D-03            0.39590D+00            0.50000D+00      
 
1819
As    S
 
1820
      0.49276D+00            1.0000000        
 
1821
As    S
 
1822
      0.23872D+00            1.0000000        
 
1823
As    S
 
1824
      0.95580D-01            1.0000000        
 
1825
As    P
 
1826
      0.19946D+05            0.11287D-03           -0.32769D-04            0.21329D-04      
 
1827
      0.47248D+04            0.99972D-03           -0.29185D-03            0.19010D-03      
 
1828
      0.15337D+04            0.57281D-02           -0.16731D-02            0.10898D-02      
 
1829
      0.58368D+03            0.24966D-01           -0.73936D-02            0.48235D-02      
 
1830
      0.24800D+03            0.83380D-01           -0.25117D-01            0.16414D-01      
 
1831
      0.11276D+03            0.21995D+00           -0.69211D-01            0.45463D-01      
 
1832
      0.53681D+02            0.41819D+00           -0.13922D+00            0.91997D-01      
 
1833
      0.26456D+02            0.50000D+00           -0.17182D+00            0.11430D+00      
 
1834
      0.13277D+02            0.30440D+00           -0.34407D-01            0.15194D-01      
 
1835
      0.66252D+01            0.61692D-01            0.30702D+00           -0.24546D+00      
 
1836
      0.31521D+01            0.87519D-03            0.50000D+00           -0.43626D+00      
 
1837
      0.14546D+01            0.23722D-03            0.30878D+00           -0.23067D+00      
 
1838
      0.58259D+00           -0.11529D-03            0.45626D-01            0.50000D+00      
 
1839
As    P
 
1840
      0.27023D+00            1.0000000        
 
1841
As    P
 
1842
      0.11753D+00            1.0000000        
 
1843
As    P
 
1844
      0.47220D-01            1.0000000        
 
1845
As    D
 
1846
      0.61499D+03            0.63542D-03      
 
1847
      0.18619D+03            0.56957D-02      
 
1848
      0.72746D+02            0.29212D-01      
 
1849
      0.31780D+02            0.10528D+00      
 
1850
      0.14543D+02            0.26025D+00      
 
1851
      0.69559D+01            0.43163D+00      
 
1852
      0.33037D+01            0.50000D+00      
 
1853
      0.15343D+01            0.40597D+00      
 
1854
As    D
 
1855
      0.68172D+00            1.0000000        
 
1856
As    D
 
1857
      0.27389D+00            1.0000000        
 
1858
As    D
 
1859
      0.11000D+00            1.0000000        
 
1860
As    F
 
1861
      1.410000D+00           1.0000000        
 
1862
As    F
 
1863
      0.350000D+00           1.0000000        
 
1864
As    G
 
1865
      0.530000D+00           1.0000000        
 
1866
end
 
1867
basis "Se_pc-3" SPHERICAL
 
1868
Se    S
 
1869
      0.98520D+07            0.92597D-05           -0.16038D-05            0.56053D-06            0.27006D-06      
 
1870
      0.14754D+07            0.71979D-04           -0.12459D-04            0.43486D-05            0.20957D-05      
 
1871
      0.33589D+06            0.37831D-03           -0.65570D-04            0.22932D-04            0.11047D-04      
 
1872
      0.95154D+05            0.15965D-02           -0.27662D-03            0.96503D-04            0.46514D-04      
 
1873
      0.31046D+05            0.57935D-02           -0.10083D-02            0.35305D-03            0.17007D-03      
 
1874
      0.11207D+05            0.18698D-01           -0.32721D-02            0.11422D-02            0.55070D-03      
 
1875
      0.43699D+04            0.54135D-01           -0.96725D-02            0.34006D-02            0.16386D-02      
 
1876
      0.18114D+04            0.13886D+00           -0.25779D-01            0.90578D-02            0.43728D-02      
 
1877
      0.78912D+03            0.29976D+00           -0.61229D-01            0.21929D-01            0.10589D-01      
 
1878
      0.35908D+03            0.49106D+00           -0.11899D+00            0.43210D-01            0.20976D-01      
 
1879
      0.16904D+03            0.50000D+00           -0.17078D+00            0.66185D-01            0.32254D-01      
 
1880
      0.81666D+02            0.22239D+00           -0.75387D-01            0.29749D-01            0.14852D-01      
 
1881
      0.36108D+02            0.19329D-01            0.31422D+00           -0.16324D+00           -0.83805D-01      
 
1882
      0.17384D+02           -0.18743D-02            0.50000D+00           -0.38257D+00           -0.20556D+00      
 
1883
      0.84334D+01            0.68740D-03            0.17888D+00           -0.83256D-01           -0.50230D-01      
 
1884
      0.37904D+01           -0.28228D-03            0.54547D-02            0.50000D+00            0.37858D+00      
 
1885
      0.16991D+01            0.12122D-03            0.37009D-03            0.42336D+00            0.50000D+00      
 
1886
Se    S
 
1887
      0.58236D+00            1.0000000        
 
1888
Se    S
 
1889
      0.28424D+00            1.0000000        
 
1890
Se    S
 
1891
      0.11374D+00            1.0000000        
 
1892
Se    P
 
1893
      0.23660D+05            0.93854D-04           -0.27888D-04           -0.21006D-04      
 
1894
      0.55992D+04            0.83450D-03           -0.24843D-03           -0.18689D-03      
 
1895
      0.18162D+04            0.48033D-02           -0.14350D-02           -0.10815D-02      
 
1896
      0.69251D+03            0.20965D-01           -0.63236D-02           -0.47645D-02      
 
1897
      0.29534D+03            0.71115D-01           -0.21854D-01           -0.16525D-01      
 
1898
      0.13449D+03            0.19301D+00           -0.61524D-01           -0.46656D-01      
 
1899
      0.64336D+02            0.38320D+00           -0.12955D+00           -0.99101D-01      
 
1900
      0.31941D+02            0.50000D+00           -0.17590D+00           -0.13512D+00      
 
1901
      0.16126D+02            0.35399D+00           -0.79676D-01           -0.56051D-01      
 
1902
      0.81097D+01            0.93103D-01            0.24969D+00            0.23532D+00      
 
1903
      0.39104D+01            0.29434D-02            0.50000D+00            0.50000D+00      
 
1904
      0.18470D+01            0.40621D-03            0.36326D+00            0.36384D+00      
 
1905
      0.81737D+00           -0.22436D-03            0.74397D-01           -0.37730D+00      
 
1906
Se    P
 
1907
      0.37000D+00            1.0000000        
 
1908
Se    P
 
1909
      0.15277D+00            1.0000000        
 
1910
Se    P
 
1911
      0.58996D-01            1.0000000        
 
1912
Se    D
 
1913
      0.74511D+03            0.50094D-03      
 
1914
      0.22627D+03            0.45486D-02      
 
1915
      0.88192D+02            0.24374D-01      
 
1916
      0.38249D+02            0.92564D-01      
 
1917
      0.17596D+02            0.23484D+00      
 
1918
      0.85125D+01            0.41168D+00      
 
1919
      0.41102D+01            0.50000D+00      
 
1920
      0.19548D+01            0.42224D+00      
 
1921
Se    D
 
1922
      0.89611D+00            1.0000000        
 
1923
Se    D
 
1924
      0.37932D+00            1.0000000        
 
1925
Se    D
 
1926
      0.15200D+00            1.0000000        
 
1927
Se    F
 
1928
      1.550000D+00           1.0000000        
 
1929
Se    F
 
1930
      0.390000D+00           1.0000000        
 
1931
Se    G
 
1932
      0.580000D+00           1.0000000        
 
1933
end
 
1934
basis "Br_pc-3" SPHERICAL
 
1935
Br    S
 
1936
      0.10707D+08            0.89026D-05           -0.15548D-05            0.55247D-06            0.25994D-06      
 
1937
      0.16020D+07            0.69287D-04           -0.12093D-04            0.42911D-05            0.20196D-05      
 
1938
      0.36452D+06            0.36432D-03           -0.63670D-04            0.22639D-04            0.10651D-04      
 
1939
      0.10325D+06            0.15377D-02           -0.26862D-03            0.95275D-04            0.44847D-04      
 
1940
      0.33687D+05            0.55794D-02           -0.97912D-03            0.34854D-03            0.16396D-03      
 
1941
      0.12161D+05            0.18015D-01           -0.31777D-02            0.11277D-02            0.53101D-03      
 
1942
      0.47418D+04            0.52218D-01           -0.94023D-02            0.33607D-02            0.15814D-02      
 
1943
      0.19656D+04            0.13421D+00           -0.25085D-01            0.89597D-02            0.42244D-02      
 
1944
      0.85664D+03            0.29097D+00           -0.59732D-01            0.21744D-01            0.10254D-01      
 
1945
      0.39000D+03            0.48147D+00           -0.11682D+00            0.43106D-01            0.20439D-01      
 
1946
      0.18371D+03            0.50000D+00           -0.17012D+00            0.66937D-01            0.31863D-01      
 
1947
      0.88786D+02            0.23127D+00           -0.82344D-01            0.33187D-01            0.16180D-01      
 
1948
      0.39182D+02            0.21773D-01            0.30102D+00           -0.15833D+00           -0.79531D-01      
 
1949
      0.18952D+02           -0.23185D-02            0.50000D+00           -0.38589D+00           -0.20291D+00      
 
1950
      0.92567D+01            0.89252D-03            0.18933D+00           -0.10130D+00           -0.60127D-01      
 
1951
      0.41452D+01           -0.37530D-03            0.72305D-02            0.50000D+00            0.37582D+00      
 
1952
      0.18755D+01            0.16629D-03            0.89733D-04            0.43477D+00            0.50000D+00      
 
1953
Br    S
 
1954
      0.65038D+00            1.0000000        
 
1955
Br    S
 
1956
      0.32073D+00            1.0000000        
 
1957
Br    S
 
1958
      0.13005D+00            1.0000000        
 
1959
Br    P
 
1960
      0.25337D+05            0.92564D-04           -0.27515D-04           -0.20311D-04      
 
1961
      0.60012D+04            0.82209D-03           -0.24492D-03           -0.18066D-03      
 
1962
      0.19476D+04            0.47303D-02           -0.14138D-02           -0.10443D-02      
 
1963
      0.74295D+03            0.20661D-01           -0.62370D-02           -0.46082D-02      
 
1964
      0.31679D+03            0.70328D-01           -0.21622D-01           -0.16026D-01      
 
1965
      0.14424D+03            0.19149D+00           -0.61104D-01           -0.45458D-01      
 
1966
      0.69004D+02            0.38191D+00           -0.12921D+00           -0.96940D-01      
 
1967
      0.34271D+02            0.50000D+00           -0.17635D+00           -0.13309D+00      
 
1968
      0.17322D+02            0.35510D+00           -0.80112D-01           -0.54787D-01      
 
1969
      0.87272D+01            0.93923D-01            0.24803D+00            0.23139D+00      
 
1970
      0.42222D+01            0.30254D-02            0.50000D+00            0.50000D+00      
 
1971
      0.20030D+01            0.40529D-03            0.35622D+00            0.34178D+00      
 
1972
      0.87968D+00           -0.22787D-03            0.68037D-01           -0.44475D+00      
 
1973
Br    P
 
1974
      0.40713D+00            1.0000000        
 
1975
Br    P
 
1976
      0.17139D+00            1.0000000        
 
1977
Br    P
 
1978
      0.67851D-01            1.0000000        
 
1979
Br    D
 
1980
      0.80710D+03            0.49253D-03      
 
1981
      0.24520D+03            0.44893D-02      
 
1982
      0.95574D+02            0.24177D-01      
 
1983
      0.41515D+02            0.92054D-01      
 
1984
      0.19147D+02            0.23453D+00      
 
1985
      0.92814D+01            0.41231D+00      
 
1986
      0.44951D+01            0.50000D+00      
 
1987
      0.21495D+01            0.40986D+00      
 
1988
Br    D
 
1989
      0.99179D+00            1.0000000        
 
1990
Br    D
 
1991
      0.41734D+00            1.0000000        
 
1992
Br    D
 
1993
      0.16700D+00            1.0000000        
 
1994
Br    F
 
1995
      1.700000D+00           1.0000000        
 
1996
Br    F
 
1997
      0.430000D+00           1.0000000        
 
1998
Br    G
 
1999
      0.640000D+00           1.0000000        
 
2000
end
 
2001
basis "Kr_pc-3" SPHERICAL
 
2002
Kr    S
 
2003
      0.11581D+08            0.85888D-05           -0.15126D-05            0.54637D-06            0.25063D-06      
 
2004
      0.17342D+07            0.66791D-04           -0.11755D-04            0.42403D-05            0.19455D-05      
 
2005
      0.39466D+06            0.35120D-03           -0.61894D-04            0.22371D-04            0.10261D-04      
 
2006
      0.11179D+06            0.14824D-02           -0.26113D-03            0.94151D-04            0.43204D-04      
 
2007
      0.36470D+05            0.53806D-02           -0.95213D-03            0.34454D-03            0.15802D-03      
 
2008
      0.13166D+05            0.17373D-01           -0.30895D-02            0.11145D-02            0.51159D-03      
 
2009
      0.51355D+04            0.50373D-01           -0.91412D-02            0.33212D-02            0.15237D-02      
 
2010
      0.21298D+04            0.12970D+00           -0.24408D-01            0.88610D-02            0.40727D-02      
 
2011
      0.92866D+03            0.28240D+00           -0.58266D-01            0.21555D-01            0.99113D-02      
 
2012
      0.42301D+03            0.47197D+00           -0.11469D+00            0.42996D-01            0.19874D-01      
 
2013
      0.19935D+03            0.50000D+00           -0.16945D+00            0.67669D-01            0.31422D-01      
 
2014
      0.96325D+02            0.24026D+00           -0.89186D-01            0.36680D-01            0.17409D-01      
 
2015
      0.42451D+02            0.24296D-01            0.28769D+00           -0.15319D+00           -0.75092D-01      
 
2016
      0.20626D+02           -0.27356D-02            0.50000D+00           -0.38895D+00           -0.19989D+00      
 
2017
      0.10130D+02            0.10813D-02            0.20022D+00           -0.12002D+00           -0.69511D-01      
 
2018
      0.45234D+01           -0.45973D-03            0.90589D-02            0.50000D+00            0.37128D+00      
 
2019
      0.20635D+01            0.20827D-03           -0.18586D-03            0.44661D+00            0.50000D+00      
 
2020
Kr    S
 
2021
      0.72508D+00            1.0000000        
 
2022
Kr    S
 
2023
      0.35825D+00            1.0000000        
 
2024
Kr    S
 
2025
      0.14646D+00            1.0000000        
 
2026
Kr    P
 
2027
      0.27327D+05            0.90094D-04           -0.26865D-04           -0.19559D-04      
 
2028
      0.64694D+04            0.80081D-03           -0.23934D-03           -0.17412D-03      
 
2029
      0.20991D+04            0.46134D-02           -0.13831D-02           -0.10076D-02      
 
2030
      0.80082D+03            0.20172D-01           -0.61083D-02           -0.44512D-02      
 
2031
      0.34153D+03            0.68894D-01           -0.21244D-01           -0.15533D-01      
 
2032
      0.15555D+03            0.18836D+00           -0.60285D-01           -0.44246D-01      
 
2033
      0.74469D+02            0.37826D+00           -0.12835D+00           -0.95044D-01      
 
2034
      0.37022D+02            0.50000D+00           -0.17719D+00           -0.13204D+00      
 
2035
      0.18741D+02            0.36013D+00           -0.84021D-01           -0.57015D-01      
 
2036
      0.94685D+01            0.97661D-01            0.24184D+00            0.22516D+00      
 
2037
      0.46022D+01            0.34200D-02            0.50000D+00            0.50000D+00      
 
2038
      0.21964D+01            0.40170D-03            0.35521D+00            0.33291D+00      
 
2039
      0.96661D+00           -0.23063D-03            0.66063D-01           -0.47942D+00      
 
2040
Kr    P
 
2041
      0.45189D+00            1.0000000        
 
2042
Kr    P
 
2043
      0.19315D+00            1.0000000        
 
2044
Kr    P
 
2045
      0.77913D-01            1.0000000        
 
2046
Kr    D
 
2047
      0.10220D+04            0.36153D-03      
 
2048
      0.31079D+03            0.33764D-02      
 
2049
      0.12034D+03            0.19214D-01      
 
2050
      0.52104D+02            0.76214D-01      
 
2051
      0.24487D+02            0.19895D+00      
 
2052
      0.12115D+02            0.37981D+00      
 
2053
      0.60408D+01            0.50000D+00      
 
2054
      0.29982D+01            0.46194D+00      
 
2055
Kr    D
 
2056
      0.14391D+01            1.0000000        
 
2057
Kr    D
 
2058
      0.64266D+00            1.0000000        
 
2059
Kr    D
 
2060
      0.25700D+00            1.0000000        
 
2061
Kr    F
 
2062
      1.870000D+00           1.0000000        
 
2063
Kr    F
 
2064
      0.470000D+00           1.0000000        
 
2065
Kr    G
 
2066
      0.700000D+00           1.0000000        
 
2067
end