# BSE Version v0.9
# Data downloaded on 2022-02-15T18:31
# cc-pwCVQZ-DK version number 0
# Description: QZ3P    All-electron Douglas-Kroll Core-Valence Quadruple Zeta + Polarization
# Role: orbital
# 
#  If you downloaded data from the basis set
#  exchange or used the basis set exchange python library, please cite:
# 
# pritchard2019a
#     Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara
#             D., Windus, Theresa L.
#     A New Basis Set Exchange: An Open, Up-to-date Resource for the
#             Molecular Sciences Community
#     J. Chem. Inf. Model. 59, 4814-4820 (2019)
#     10.1021/acs.jcim.9b00725
# 
# feller1996a
#     Feller, David
#     The role of databases in support of computational chemistry
#             calculations
#     J. Comput. Chem. 17, 1571-1586 (1996)
#     10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
# 
# schuchardt2007a
#     Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong,
#             Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L.
#     Basis Set Exchange: A Community Database for Computational Sciences
#     J. Chem. Inf. Model. 47, 1045-1052 (2007)
#     10.1021/ci600510j
# 
# 
#  References for the basis set
# 
#  Sc-Zn
#      QZ3P    All-electron Douglas-Kroll Core-Valence Quadruple Zeta + Polarization
#          balabanov2005a
# 
# 
# 
# balabanov2005a
#     Balabanov, Nikolai B., Peterson, Kirk A.
#     Systematically convergent basis sets for transition metals. I. All-
#             electron correlation consistent basis sets for the 3d elements
#             Sc-Zn
#     J. Chem. Phys. 123, 064107 (2005)
#     10.1063/1.1998907
# 
# # 
basis "Sc_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Sc    S
8417909.                     0.000045
1260312.                     0.000130
 286798.4                    0.000352
  81234.69                   0.000882
  26503.11                   0.002199
   9568.701                  0.005532
   3732.497                  0.014083
   1548.422                  0.035093
    675.5420                 0.081430
    307.2522                 0.164569
    144.6672                 0.262632
     70.04387                0.273162
     34.32250                0.141216
     15.61224                0.070460
      7.743722               0.124919
      3.844260               0.088165
      1.719766               0.011326
      0.832523              -0.000419
      0.385564               0.000125
      0.096700              -0.000043
      0.047778               0.000040
Sc    S
8417909.                    -0.000026
1260312.                    -0.000075
 286798.4                   -0.000202
  81234.69                  -0.000507
  26503.11                  -0.001264
   9568.701                 -0.003191
   3732.497                 -0.008161
   1548.422                 -0.020601
    675.5420                -0.048916
    307.2522                -0.104399
    144.6672                -0.185476
     70.04387               -0.244334
     34.32250               -0.153887
     15.61224                0.186887
      7.743722               0.533367
      3.844260               0.368756
      1.719766               0.049506
      0.832523              -0.003972
      0.385564               0.000195
      0.096700              -0.000359
      0.047778               0.000288
Sc    S
      3.167200               1.0
Sc    S
      1.687900               1.0
Sc    S
8417909.                     0.000005
1260312.                     0.000015
 286798.4                    0.000040
  81234.69                   0.000100
  26503.11                   0.000249
   9568.701                  0.000633
   3732.497                  0.001622
   1548.422                  0.004149
    675.5420                 0.010015
    307.2522                 0.022402
    144.6672                 0.042771
     70.04387                0.065143
     34.32250                0.045075
     15.61224               -0.085865
      7.743722              -0.331066
      3.844260              -0.358468
      1.719766               0.221045
      0.832523               0.685397
      0.385564               0.360148
      0.096700               0.019169
      0.047778              -0.005864
Sc    S
8417909.                    -0.000002
1260312.                    -0.000006
 286798.4                   -0.000017
  81234.69                  -0.000042
  26503.11                  -0.000103
   9568.701                 -0.000272
   3732.497                 -0.000655
   1548.422                 -0.001821
    675.5420                -0.003959
    307.2522                -0.010108
    144.6672                -0.016201
     70.04387               -0.031893
     34.32250               -0.010239
     15.61224                0.015545
      7.743722               0.203153
      3.844260               0.089150
      1.719766               0.026284
      0.832523              -0.964233
      0.385564               0.226409
      0.096700               2.095571
      0.047778              -1.194284
Sc    S
8417909.                    -0.000001
1260312.                    -0.000004
 286798.4                   -0.000010
  81234.69                  -0.000024
  26503.11                  -0.000060
   9568.701                 -0.000153
   3732.497                 -0.000392
   1548.422                 -0.001003
    675.5420                -0.002421
    307.2522                -0.005419
    144.6672                -0.010361
     70.04387               -0.015832
     34.32250               -0.011003
     15.61224                0.021159
      7.743722               0.085375
      3.844260               0.096415
      1.719766              -0.070941
      0.832523              -0.239840
      0.385564              -0.272017
      0.096700               0.312701
      0.047778               0.613767
Sc    S
8417909.                    -0.000003
1260312.                    -0.000010
 286798.4                   -0.000026
  81234.69                  -0.000067
  26503.11                  -0.000160
   9568.701                 -0.000435
   3732.497                 -0.001005
   1548.422                 -0.002949
    675.5420                -0.005972
    307.2522                -0.016637
    144.6672                -0.023684
     70.04387               -0.054923
     34.32250               -0.007217
     15.61224                0.003409
      7.743722               0.389512
      3.844260               0.092547
      1.719766              -0.016444
      0.832523              -2.307839
      0.385564               2.717450
      0.096700               0.038498
      0.047778              -2.529713
Sc    S
8417909.                    -0.000004
1260312.                    -0.000010
 286798.4                   -0.000028
  81234.69                  -0.000070
  26503.11                  -0.000181
   9568.701                 -0.000432
   3732.497                 -0.001212
   1548.422                 -0.002752
    675.5420                -0.007724
    307.2522                -0.014293
    144.6672                -0.035135
     70.04387               -0.036814
     34.32250               -0.055963
     15.61224                0.111760
      7.743722               0.214166
      3.844260               0.613159
      1.719766              -1.475876
      0.832523              -0.697653
      0.385564               2.976883
      0.096700              -5.746871
      0.047778               6.953163
Sc    S
      0.022363               1.0
Sc    P
  22640.97                   0.000039
   5357.545                  0.000173
   1740.373                  0.000784
    666.6163                 0.003141
    283.6384                 0.011115
    129.7976                 0.033811
     62.67956                0.087130
     31.50441                0.181066
     16.23525                0.289470
      8.518324               0.326955
      4.519005               0.208919
      2.366591               0.054181
      1.215235               0.001672
      0.614348              -0.001571
      0.300745              -0.001016
      0.125834              -0.000059
      0.054719              -0.000020
Sc    P
      4.071900               1.0
Sc    P
      0.999400               1.0
Sc    P
  22640.97                  -0.000013
   5357.545                 -0.000057
   1740.373                 -0.000257
    666.6163                -0.001035
    283.6384                -0.003679
    129.7976                -0.011336
     62.67956               -0.029848
     31.50441               -0.064054
     16.23525               -0.106077
      8.518324              -0.128014
      4.519005              -0.051538
      2.366591               0.175306
      1.215235               0.392915
      0.614348               0.395560
      0.300745               0.175503
      0.125834               0.019022
      0.054719               0.000074
Sc    P
  22640.97                  -0.000009
   5357.545                 -0.000044
   1740.373                 -0.000167
    666.6163                -0.000833
    283.6384                -0.002350
    129.7976                -0.009188
     62.67956               -0.018545
     31.50441               -0.053755
     16.23525               -0.059653
      8.518324              -0.156949
      4.519005               0.012935
      2.366591               0.089444
      1.215235               1.276811
      0.614348              -1.059147
      0.300745              -1.324172
      0.125834               2.368099
      0.054719              -1.175071
Sc    P
  22640.97                   0.000008
   5357.545                  0.000033
   1740.373                  0.000159
    666.6163                 0.000592
    283.6384                 0.002277
    129.7976                 0.006462
     62.67956                0.018608
     31.50441                0.036008
     16.23525                0.069418
      8.518324               0.070761
      4.519005               0.057589
      2.366591              -0.176747
      1.215235              -0.333302
      0.614348              -0.569889
      0.300745               1.178258
      0.125834               0.550719
      0.054719              -0.978221
Sc    P
  22640.97                   0.000004
   5357.545                  0.000017
   1740.373                  0.000076
    666.6163                 0.000307
    283.6384                 0.001093
    129.7976                 0.003372
     62.67956                0.008880
     31.50441                0.019123
     16.23525                0.031746
      8.518324               0.038762
      4.519005               0.014642
      2.366591              -0.060690
      1.215235              -0.135627
      0.614348              -0.175172
      0.300745              -0.077100
      0.125834               0.564691
      0.054719               0.541065
Sc    P
  22640.97                  -0.000003
   5357.545                 -0.000014
   1740.373                 -0.000063
    666.6163                -0.000252
    283.6384                -0.000900
    129.7976                -0.002761
     62.67956               -0.007323
     31.50441               -0.015655
     16.23525               -0.026266
      8.518324              -0.031569
      4.519005              -0.012080
      2.366591               0.052784
      1.215235               0.113813
      0.614348               0.145762
      0.300745               0.013203
      0.125834              -0.352261
      0.054719              -0.550087
Sc    P
      0.023488               1.0
Sc    D
      2.128200               1.0
Sc    D
      0.969100               1.0
Sc    D
    148.0280                 0.000490
     43.85280                0.004129
     16.66460                0.018686
      6.978930               0.057854
      3.123690               0.137078
      1.446870               0.231016
      0.667407               0.295683
      0.301633               0.304783
      0.132674               0.239925
      0.056739               0.110089
Sc    D
    148.0280                 0.000835
     43.85280                0.008383
     16.66460                0.033102
      6.978930               0.125723
      3.123690               0.247773
      1.446870               0.453539
      0.667407              -0.535116
      0.301633              -0.893268
      0.132674               1.439658
      0.056739              -0.454752
Sc    D
    148.0280                -0.000652
     43.85280               -0.005427
     16.66460               -0.025225
      6.978930              -0.077200
      3.123690              -0.189898
      1.446870              -0.287769
      0.667407              -0.176368
      0.301633               0.599245
      0.132674               0.500236
      0.056739              -0.673389
Sc    D
    148.0280                -0.000503
     43.85280               -0.004244
     16.66460               -0.019283
      6.978930              -0.060355
      3.123690              -0.143706
      1.446870              -0.230150
      0.667407              -0.263147
      0.301633              -0.055599
      0.132674               0.405492
      0.056739               0.484605
Sc    D
      0.023175               1.0
Sc    F
      2.7590                 1.0
Sc    F
      1.0490                 1.0
Sc    F
      0.3989                 1.0
Sc    F
      0.1106                 1.0
Sc    G
      2.4852                 1.0
Sc    G
      0.9067                 1.0
Sc    G
      0.2530                 1.0
Sc    H
      2.0405                 1.0
Sc    H
      0.4934                 1.0
end
basis "Ti_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Ti    S
9317034.0                    0.000048
1394971.0                    0.000137
 317453.1                    0.000369
  89921.0                    0.000918
  29338.16                   0.002265
  10592.66                   0.005637
   4132.056                  0.014206
   1714.235                  0.035160
    747.9151                 0.081336
    340.1991                 0.164313
    160.206                  0.262732
     77.58851                0.274763
     38.04489                0.143381
     17.35362                0.069926
      8.642062               0.121733
      4.304404               0.085408
      1.937718               0.010957
      0.936594              -0.000362
      0.432624               0.000095
      0.107352              -0.000031
      0.052034               0.000039
Ti    S
9317034.0                   -0.000027
1394971.0                   -0.000078
 317453.1                   -0.000209
  89921.0                   -0.000522
  29338.16                  -0.001290
  10592.66                  -0.003222
   4132.056                 -0.008158
   1714.235                 -0.020459
    747.9151                -0.048444
    340.1991                -0.103399
    160.206                 -0.184186
     77.58851               -0.243966
     38.04489               -0.155092
     17.35362                0.187917
      8.642062               0.536126
      4.304404               0.367991
      1.937718               0.049409
      0.936594              -0.003825
      0.432624               0.000087
      0.107352              -0.000308
      0.052034               0.000285
Ti    S
      4.0519                 1.0
Ti    S
      1.0592                 1.0
Ti    S
9317034.0                    0.000006
1394971.0                    0.000016
 317453.1                    0.000043
  89921.0                    0.000106
  29338.16                   0.000263
  10592.66                   0.000659
   4132.056                  0.001672
   1714.235                  0.004250
    747.9151                 0.010228
    340.1991                 0.022863
    160.206                  0.043715
     77.58851                0.066760
     38.04489                0.046623
     17.35362               -0.088247
      8.642062              -0.341497
      4.304404              -0.359444
      1.937718               0.237022
      0.936594               0.687435
      0.432624               0.350025
      0.107352               0.017904
      0.052034              -0.005438
Ti    S
9317034.0                   -0.000002
1394971.0                   -0.000007
 317453.1                   -0.000019
  89921.0                   -0.000047
  29338.16                  -0.000114
  10592.66                  -0.000298
   4132.056                 -0.000710
   1714.235                 -0.001966
    747.9151                -0.004239
    340.1991                -0.010891
    160.206                 -0.017317
     77.58851               -0.034652
     38.04489               -0.010691
     17.35362                0.015581
      8.642062               0.224512
      4.304404               0.088664
      1.937718               0.015969
      0.936594              -1.051999
      0.432624               0.367729
      0.107352               2.002432
      0.052034              -1.226314
Ti    S
9317034.0                   -0.000001
1394971.0                   -0.000004
 317453.1                   -0.000010
  89921.0                   -0.000025
  29338.16                  -0.000062
  10592.66                  -0.000156
   4132.056                 -0.000397
   1714.235                 -0.001008
    747.9151                -0.002426
    340.1991                -0.005431
    160.206                 -0.010386
     77.58851               -0.015946
     38.04489               -0.011136
     17.35362                0.021281
      8.642062               0.086820
      4.304404               0.094619
      1.937718              -0.073697
      0.936594              -0.241218
      0.432624              -0.256365
      0.107352               0.316867
      0.052034               0.606201
Ti    S
9317034.0                   -0.000004
1394971.0                   -0.000011
 317453.1                   -0.000029
  89921.0                   -0.000074
  29338.16                  -0.000177
  10592.66                  -0.000472
   4132.056                 -0.001094
   1714.235                 -0.003132
    747.9151                -0.006471
    340.1991                -0.017534
    160.206                 -0.025995
     77.58851               -0.057483
     38.04489               -0.011200
     17.35362                0.011470
      8.642062               0.408642
      4.304404               0.125764
      1.937718              -0.161293
      0.936594              -2.235015
      0.432624               2.857385
      0.107352              -0.482688
      0.052034              -1.878887
Ti    S
9317034.0                   -0.000004
1394971.0                   -0.000012
 317453.1                   -0.000033
  89921.0                   -0.000080
  29338.16                  -0.000208
  10592.66                  -0.000477
   4132.056                 -0.001380
   1714.235                 -0.002934
    747.9151                -0.008836
    340.1991                -0.014835
    160.206                 -0.041237
     77.58851               -0.035313
     38.04489               -0.074560
     17.35362                0.156622
      8.642062               0.197097
      4.304404               0.763356
      1.937718              -2.134411
      0.936594               0.404951
      0.432624               2.115322
      0.107352              -5.082182
      0.052034               6.442350
Ti    S
      0.024038               1.0
Ti    P
  25537.33                   0.000041
   6042.243                  0.000175
   1962.653                  0.000780
    751.7338                 0.003092
    319.8833                 0.010909
    146.43                   0.033211
     70.74861                0.085883
     35.59088                0.179524
     18.36893                0.288888
      9.658655               0.327696
      5.13673                0.210070
      2.698872               0.054925
      1.389703               0.001824
      0.703163              -0.001583
      0.344123              -0.001001
      0.141375              -0.000060
      0.060791              -0.000016
Ti    P
      4.8241                 1.0
Ti    P
      1.2211                 1.0
Ti    P
  25537.33                  -0.000014
   6042.243                 -0.000059
   1962.653                 -0.000262
    751.7338                -0.001041
    319.8833                -0.003691
    146.43                  -0.011384
     70.74861               -0.030086
     35.59088               -0.065005
     18.36893               -0.108509
      9.658655              -0.131233
      5.13673               -0.051380
      2.698872               0.179725
      1.389703               0.396220
      0.703163               0.391575
      0.344123               0.173082
      0.141375               0.018813
      0.060791              -0.000296
Ti    P
  25537.33                  -0.000010
   6042.243                 -0.000045
   1962.653                 -0.000177
    751.7338                -0.000824
    319.8833                -0.002455
    146.43                  -0.009056
     70.74861               -0.019603
     35.59088               -0.053168
     18.36893               -0.065931
      9.658655              -0.148702
      5.13673               -0.022468
      2.698872               0.180387
      1.389703               1.170471
      0.703163              -1.009187
      0.344123              -1.280413
      0.141375               2.283623
      0.060791              -1.133533
Ti    P
  25537.33                   0.000008
   6042.243                  0.000034
   1962.653                  0.000161
    751.7338                 0.000593
    319.8833                 0.002283
    146.43                   0.006463
     70.74861                0.018763
     35.59088                0.036441
     18.36893                0.071011
      9.658655               0.071091
      5.13673                0.058350
      2.698872              -0.185934
      1.389703              -0.329368
      0.703163              -0.544698
      0.344123               1.160392
      0.141375               0.531026
      0.060791              -0.967313
Ti    P
  25537.33                   0.000004
   6042.243                  0.000018
   1962.653                  0.000079
    751.7338                 0.000314
    319.8833                 0.001113
    146.43                   0.003432
     70.74861                0.009094
     35.59088                0.019666
     18.36893                0.033048
      9.658655               0.040202
      5.13673                0.015012
      2.698872              -0.064097
      1.389703              -0.139875
      0.703163              -0.179527
      0.344123              -0.049988
      0.141375               0.571018
      0.060791               0.522446
Ti    P
  25537.33                   0.000003
   6042.243                  0.000014
   1962.653                  0.000063
    751.7338                 0.000249
    319.8833                 0.000888
    146.43                   0.002725
     70.74861                0.007265
     35.59088                0.015615
     18.36893                0.026450
      9.658655               0.031766
      5.13673                0.012080
      2.698872              -0.053204
      1.389703              -0.112940
      0.703163              -0.142922
      0.344123              -0.009627
      0.141375               0.354068
      0.060791               0.548217
Ti    P
      0.025831               1.0
Ti    D
      2.7829                 1.0
Ti    D
      1.3657                 1.0
Ti    D
    199.972                  0.000387
     59.1869                 0.003362
     22.6013                 0.016137
      9.57391                0.051905
      4.31771                0.128624
      2.02373                0.229119
      0.947169               0.301917
      0.433877               0.309649
      0.192126               0.234619
      0.081404               0.104876
Ti    D
    199.972                 -0.000704
     59.1869                -0.007029
     22.6013                -0.030681
      9.57391               -0.117984
      4.31771               -0.273688
      2.02373               -0.382208
      0.947169               0.541670
      0.433877               0.765071
      0.192126              -1.283436
      0.081404               0.275740
Ti    D
    199.972                 -0.000627
     59.1869                -0.005459
     22.6013                -0.026670
      9.57391               -0.088225
      4.31771               -0.224698
      2.02373               -0.328544
      0.947169              -0.115835
      0.433877               0.616488
      0.192126               0.417846
      0.081404              -0.608468
Ti    D
    199.972                 -0.000395
     59.1869                -0.003433
     22.6013                -0.016546
      9.57391               -0.053843
      4.31771               -0.135622
      2.02373               -0.228199
      0.947169              -0.256319
      0.433877              -0.053921
      0.192126               0.387407
      0.081404               0.499552
Ti    D
      0.032233               1.0
Ti    F
      3.7192                 1.0
Ti    F
      1.4838                 1.0
Ti    F
      0.5920                 1.0
Ti    F
      0.1796                 1.0
Ti    G
      3.2099                 1.0
Ti    G
      1.2652                 1.0
Ti    G
      0.3947                 1.0
Ti    H
      2.7676                 1.0
Ti    H
      0.8524                 1.0
end
basis "V_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
V    S
10251780.0                   0.000051
1534920.0                    0.000145
 349300.9                    0.000388
  98942.05                   0.000959
  32281.36                   0.002346
  11655.27                   0.005778
   4546.548                  0.014418
   1886.185                  0.035441
    822.9417                 0.081715
    374.3439                 0.164965
    176.3069                 0.264175
     85.40661                0.277633
     41.90435                0.146060
     19.15525                0.068325
      9.571617               0.115365
      4.780086               0.080270
      2.16186                0.010206
      1.042711              -0.000307
      0.480282               0.000061
      0.117638              -0.000020
      0.056174               0.000037
V    S
10251780.0                  -0.000028
1534920.0                   -0.000080
 349300.9                   -0.000215
  98942.05                  -0.000533
  32281.36                  -0.001305
  11655.27                  -0.003225
   4546.548                 -0.008089
   1886.185                 -0.020152
    822.9417                -0.047582
    374.3439                -0.101586
    176.3069                -0.181479
     85.40661               -0.241840
     41.90435               -0.154691
     19.15525                0.190622
      9.571617               0.539727
      4.780086               0.366705
      2.16186                0.048936
      1.042711              -0.003757
      0.480282              -0.000041
      0.117638              -0.000262
      0.056174               0.000288
V    S
      4.4632                 1.0
V    S
      1.3107                 1.0
V    S
10251780.0                   0.000006
1534920.0                    0.000017
 349300.9                    0.000045
  98942.05                   0.000113
  32281.36                   0.000276
  11655.27                   0.000685
   4546.548                  0.001722
   1886.185                  0.004346
    822.9417                 0.010426
    374.3439                 0.023282
    176.3069                 0.044548
     85.40661                0.068147
     41.90435                0.047783
     19.15525               -0.090964
      9.571617              -0.350911
      4.780086              -0.358208
      2.16186                0.252382
      1.042711               0.688135
      0.480282               0.340434
      0.117638               0.016732
      0.056174              -0.004967
V    S
10251780.0                  -0.000003
1534920.0                   -0.000008
 349300.9                   -0.000020
  98942.05                  -0.000051
  32281.36                  -0.000122
  11655.27                  -0.000318
   4546.548                 -0.000748
   1886.185                 -0.002061
    822.9417                -0.004415
    374.3439                -0.011381
    176.3069                -0.018008
     85.40661               -0.036388
     41.90435               -0.010916
     19.15525                0.015866
      9.571617               0.238561
      4.780086               0.086127
      2.16186                0.004511
      1.042711              -1.093647
      0.480282               0.453057
      0.117638               1.930909
      0.056174              -1.232763
V    S
10251780.0                  -0.000001
1534920.0                   -0.000004
 349300.9                   -0.000011
  98942.05                  -0.000026
  32281.36                  -0.000064
  11655.27                  -0.000159
   4546.548                 -0.000401
   1886.185                 -0.001012
    822.9417                -0.002426
    374.3439                -0.005431
    176.3069                -0.010384
     85.40661               -0.015996
     41.90435               -0.011176
     19.15525                0.021485
      9.571617               0.087879
      4.780086               0.092292
      2.16186               -0.076284
      1.042711              -0.240919
      0.480282              -0.242542
      0.117638               0.320190
      0.056174               0.599166
V    S
10251780.0                  -0.000004
1534920.0                   -0.000012
 349300.9                   -0.000032
  98942.05                  -0.000081
  32281.36                  -0.000191
  11655.27                  -0.000502
   4546.548                 -0.001163
   1886.185                 -0.003271
    822.9417                -0.006835
    374.3439                -0.018185
    176.3069                -0.027653
     85.40661               -0.059336
     41.90435               -0.013991
     19.15525                0.017781
      9.571617               0.423944
      4.780086               0.144325
      2.16186               -0.271761
      1.042711              -2.144841
      0.480282               2.906128
      0.117638              -0.788185
      0.056174              -1.465906
V    S
10251780.0                  -0.000005
1534920.0                   -0.000014
 349300.9                   -0.000037
  98942.05                  -0.000089
  32281.36                  -0.000232
  11655.27                  -0.000520
   4546.548                 -0.001518
   1886.185                 -0.003121
    822.9417                -0.009688
    374.3439                -0.015529
    176.3069                -0.045717
     85.40661               -0.035460
     41.90435               -0.087140
     19.15525                0.187605
      9.571617               0.202265
      4.780086               0.840822
      2.16186               -2.580707
      1.042711               1.190346
      0.480282               1.473205
      0.117638              -4.544161
      0.056174               5.996761
V    S
      0.025661               1.0
V    P
  28563.32                   0.000043
   6757.191                  0.000178
   2194.652                  0.000781
    840.5257                 0.003062
    357.6666                 0.010768
    163.7534                 0.032792
     79.14466                0.085036
     39.83858                0.178582
     20.58536                0.288783
     10.84307                0.328252
      5.777969               0.210457
      3.04317                0.055190
      1.570239               0.001883
      0.794975              -0.001627
      0.38898               -0.001007
      0.157335              -0.000062
      0.066583              -0.000013
V    P
      5.6501                 1.0
V    P
      1.4350                 1.0
V    P
  28563.32                  -0.000015
   6757.191                 -0.000061
   2194.652                 -0.000267
    840.5257                -0.001049
    357.6666                -0.003707
    163.7534                -0.011438
     79.14466               -0.030320
     39.83858               -0.065871
     20.58536               -0.110636
     10.84307               -0.133796
      5.777969              -0.050470
      3.04317                0.184138
      1.570239               0.398676
      0.794975               0.387783
      0.38898                0.171007
      0.157335               0.018565
      0.066583              -0.000559
V    P
  28563.32                  -0.000011
   6757.191                 -0.000050
   2194.652                 -0.000190
    840.5257                -0.000875
    357.6666                -0.002607
    163.7534                -0.009613
     79.14466               -0.020946
     39.83858               -0.057095
     20.58536               -0.071250
     10.84307               -0.158520
      5.777969              -0.018793
      3.04317                0.240947
      1.570239               1.142385
      0.794975              -1.136620
      0.38898               -1.077488
      0.157335               2.160207
      0.066583              -1.131337
V    P
  28563.32                   0.000009
   6757.191                  0.000036
   2194.652                  0.000168
    840.5257                 0.000615
    357.6666                 0.002356
    163.7534                 0.006677
     79.14466                0.019441
     39.83858                0.038020
     20.58536                0.074394
     10.84307                0.074666
      5.777969               0.059698
      3.04317               -0.202846
      1.570239              -0.346791
      0.794975              -0.497173
      0.38898                1.159302
      0.157335               0.479112
      0.066583              -0.945592
V    P
  28563.32                   0.000004
   6757.191                  0.000018
   2194.652                  0.000081
    840.5257                 0.000318
    357.6666                 0.001124
    163.7534                 0.003468
     79.14466                0.009214
     39.83858                0.020046
     20.58536                0.033884
     10.84307                0.041288
      5.777969               0.014700
      3.04317               -0.066218
      1.570239              -0.143687
      0.794975              -0.178018
      0.38898               -0.033583
      0.157335               0.576440
      0.066583               0.511071
V    P
  28563.32                   0.000004
   6757.191                  0.000015
   2194.652                  0.000065
    840.5257                 0.000252
    357.6666                 0.000898
    163.7534                 0.002756
     79.14466                0.007376
     39.83858                0.015933
     20.58536                0.027195
     10.84307                0.032594
      5.777969               0.011821
      3.04317               -0.055837
      1.570239              -0.115635
      0.794975              -0.138637
      0.38898                0.002213
      0.157335               0.352042
      0.066583               0.541156
V    P
      0.027844               1.0
V    D
      3.4437                 1.0
V    D
      1.7638                 1.0
V    D
    244.347                  0.000351
     72.2926                 0.003085
     27.6493                 0.015258
     11.7778                 0.050245
      5.33731                0.126523
      2.51760                0.229280
      1.18881                0.303406
      0.549967               0.308867
      0.245738               0.231089
      0.104504               0.103709
V    D
    244.347                 -0.000731
     72.2926                -0.007095
     27.6493                -0.033186
     11.7778                -0.126942
      5.33731               -0.325086
      2.51760               -0.362500
      1.18881                0.668913
      0.549967               0.603743
      0.245738              -1.216481
      0.104504               0.281701
V    D
    244.347                 -0.000575
     72.2926                -0.005077
     27.6493                -0.025517
     11.7778                -0.086834
      5.33731               -0.228565
      2.51760               -0.337656
      1.18881               -0.091766
      0.549967               0.619922
      0.245738               0.393747
      0.104504              -0.602980
V    D
    244.347                 -0.000372
     72.2926                -0.003277
     27.6493                -0.016279
     11.7778                -0.054316
      5.33731               -0.139911
      2.51760               -0.239000
      1.18881               -0.253807
      0.549967              -0.030322
      0.245738               0.383947
      0.104504               0.487982
V    D
      0.041145               1.0
V    F
      4.6999                 1.0
V    F
      1.9221                 1.0
V    F
      0.7861                 1.0
V    F
      0.2516                 1.0
V    G
      3.9718                 1.0
V    G
      1.6355                 1.0
V    G
      0.5564                 1.0
V    H
      3.6433                 1.0
V    H
      1.2875                 1.0
end
basis "Cr_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Cr    S
11016640.0                   0.000054
1649423.0                    0.000154
 375358.9                    0.000412
 106323.6                    0.001012
  34689.76                   0.002460
  12524.83                   0.006008
   4885.752                  0.014870
   2026.918                  0.036309
    884.3645                 0.083308
    402.317                  0.167362
    189.5271                 0.266103
     91.86095                0.276138
     45.12476                0.142968
     20.62512                0.069569
     10.31973                0.115358
      5.157723               0.076050
      2.312628               0.008970
      1.103079              -0.000263
      0.498042               0.000071
      0.118247              -0.000011
      0.057356               0.000040
Cr    S
11016640.0                  -0.000030
1649423.0                   -0.000086
 375358.9                   -0.000228
 106323.6                   -0.000562
  34689.76                  -0.001367
  12524.83                  -0.003352
   4885.752                 -0.008339
   2026.918                 -0.020648
    884.3645                -0.048543
    402.317                 -0.103288
    189.5271                -0.183652
     91.86095               -0.242678
     45.12476               -0.149700
     20.62512                0.206191
     10.31973                0.546295
      5.157723               0.351933
      2.312628               0.043451
      1.103079              -0.003487
      0.498042               0.000052
      0.118247              -0.000196
      0.057356               0.000286
Cr    S
      4.7991                 1.0
Cr    S
      1.4287                 1.0
Cr    S
11016640.0                   0.000006
1649423.0                    0.000018
 375358.9                    0.000049
 106323.6                    0.000121
  34689.76                   0.000294
  12524.83                   0.000725
   4885.752                  0.001809
   2026.918                  0.004540
    884.3645                 0.010837
    402.317                  0.024159
    189.5271                 0.045962
     91.86095                0.069897
     45.12476                0.046691
     20.62512               -0.099929
     10.31973               -0.368570
      5.157723              -0.342453
      2.312628               0.298513
      1.103079               0.697653
      0.498042               0.295692
      0.118247               0.009590
      0.057356              -0.001075
Cr    S
11016640.0                  -0.000003
1649423.0                   -0.000008
 375358.9                   -0.000022
 106323.6                   -0.000055
  34689.76                  -0.000131
  12524.83                  -0.000338
   4885.752                 -0.000786
   2026.918                 -0.002166
    884.3645                -0.004587
    402.317                 -0.011904
    189.5271                -0.018492
     91.86095               -0.037872
     45.12476               -0.009363
     20.62512                0.017702
     10.31973                0.254799
      5.157723               0.070724
      2.312628              -0.025707
      1.103079              -1.136358
      0.498042               0.628140
      0.118247               1.883337
      0.057356              -1.392949
Cr    S
11016640.0                  -0.000001
1649423.0                   -0.000004
 375358.9                   -0.000011
 106323.6                   -0.000028
  34689.76                  -0.000067
  12524.83                  -0.000166
   4885.752                 -0.000412
   2026.918                 -0.001039
    884.3645                -0.002463
    402.317                 -0.005548
    189.5271                -0.010438
     91.86095               -0.016239
     45.12476               -0.010385
     20.62512                0.022425
     10.31973                0.092475
      5.157723               0.083365
      2.312628              -0.082147
      1.103079              -0.259025
      0.498042              -0.204176
      0.118247               0.377777
      0.057356               0.558897
Cr    S
11016640.0                  -0.000005
1649423.0                   -0.000013
 375358.9                   -0.000035
 106323.6                   -0.000087
  34689.76                  -0.000208
  12524.83                  -0.000532
   4885.752                 -0.001254
   2026.918                 -0.003399
    884.3645                -0.007361
    402.317                 -0.018610
    189.5271                -0.030128
     91.86095               -0.058728
     45.12476               -0.019027
     20.62512                0.038848
     10.31973                0.418792
      5.157723               0.185359
      2.312628              -0.521569
      1.103079              -1.807587
      0.498042               2.872505
      0.118247              -1.344882
      0.057356              -0.720092
Cr    S
11016640.0                  -0.000005
1649423.0                   -0.000015
 375358.9                   -0.000042
 106323.6                   -0.000099
  34689.76                  -0.000259
  12524.83                  -0.000566
   4885.752                 -0.001683
   2026.918                 -0.003308
    884.3645                -0.010739
    402.317                 -0.016034
    189.5271                -0.051158
     91.86095               -0.033143
     45.12476               -0.101498
     20.62512                0.233271
     10.31973                0.201463
      5.157723               0.880314
      2.312628              -3.103087
      1.103079               2.329039
      0.498042               0.445165
      0.118247              -3.888207
      0.057356               5.561546
Cr    S
      0.02576                1.0
Cr    P
  31539.89                   0.000046
   7460.234                  0.000184
   2422.622                  0.000793
    927.7547                 0.003074
    394.8041                 0.010765
    180.8027                 0.032748
     87.42393                0.084995
     44.03427                0.178851
     22.77704                0.289674
     12.01547                0.328350
      6.411751               0.209005
      3.381136               0.054394
      1.747054               0.002005
      0.885004              -0.001438
      0.433028              -0.000911
      0.173962              -0.000052
      0.072823              -0.000012
Cr    P
      6.4552                 1.0
Cr    P
      1.6531                 1.0
Cr    P
  31539.89                  -0.000016
   7460.234                 -0.000064
   2422.622                 -0.000275
    927.7547                -0.001070
    394.8041                -0.003765
    180.8027                -0.011607
     87.42393               -0.030803
     44.03427               -0.067102
     22.77704               -0.113024
     12.01547               -0.135958
      6.411751              -0.047815
      3.381136               0.190731
      1.747054               0.401190
      0.885004               0.382771
      0.433028               0.167431
      0.173962               0.018040
      0.072823              -0.000654
Cr    P
  31539.89                  -0.000013
   7460.234                 -0.000054
   2422.622                 -0.000207
    927.7547                -0.000932
    394.8041                -0.002799
    180.8027                -0.010197
     87.42393               -0.022581
     44.03427               -0.060853
     22.77704               -0.077964
     12.01547               -0.167682
      6.411751              -0.010779
      3.381136               0.310957
      1.747054               1.097624
      0.885004              -1.279556
      0.433028              -0.856920
      0.173962               2.041165
      0.072823              -1.120271
Cr    P
  31539.89                   0.000010
   7460.234                  0.000039
   2422.622                  0.000179
    927.7547                 0.000650
    394.8041                 0.002472
    180.8027                 0.007023
     87.42393                0.020405
     44.03427                0.040210
     22.77704                0.078458
     12.01547                0.079472
      6.411751               0.058851
      3.381136              -0.224027
      1.747054              -0.370263
      0.885004              -0.437670
      0.433028               1.164537
      0.173962               0.415486
      0.072823              -0.914328
Cr    P
  31539.89                   0.000005
   7460.234                  0.000019
   2422.622                  0.000083
    927.7547                 0.000325
    394.8041                 0.001144
    180.8027                 0.003535
     87.42393                0.009375
     44.03427                0.020531
     22.77704                0.034648
     12.01547                0.042389
      6.411751               0.013373
      3.381136              -0.068401
      1.747054              -0.148762
      0.885004              -0.173249
      0.433028              -0.020763
      0.173962               0.578272
      0.072823               0.503192
Cr    P
  31539.89                   0.000004
   7460.234                  0.000015
   2422.622                  0.000065
    927.7547                 0.000252
    394.8041                 0.000893
    180.8027                 0.002737
     87.42393                0.007331
     44.03427                0.015886
     22.77704                0.027180
     12.01547                0.032427
      6.411751               0.010871
      3.381136              -0.056506
      1.747054              -0.114466
      0.885004              -0.132964
      0.433028               0.004714
      0.173962               0.344055
      0.072823               0.541279
Cr    P
      0.029952               1.0
Cr    D
      4.0848                 1.0
Cr    D
      2.1405                 1.0
Cr    D
    281.312                  0.000347
     83.1885                 0.003070
     31.8396                 0.015395
     13.6026                 0.051319
      6.18298                0.129668
      2.92270                0.234781
      1.38216                0.308043
      0.639460               0.308056
      0.284898               0.223925
      0.120045               0.094679
Cr    D
    281.312                  0.000797
     83.1885                 0.007639
     31.8396                 0.036970
     13.6026                 0.142439
      6.18298                0.375871
      2.92270                0.323185
      1.38216               -0.833433
      0.639460              -0.373054
      0.284898               1.213553
      0.120045              -0.482945
Cr    D
    281.312                 -0.000563
     83.1885                -0.005008
     31.8396                -0.025492
     13.6026                -0.088182
      6.18298               -0.235399
      2.92270               -0.339641
      1.38216               -0.037615
      0.639460               0.660246
      0.284898               0.296544
      0.120045              -0.655761
Cr    D
    281.312                 -0.000394
     83.1885                -0.003494
     31.8396                -0.017590
     13.6026                -0.059621
      6.18298               -0.154514
      2.92270               -0.260323
      1.38216               -0.250061
      0.639460               0.022781
      0.284898               0.419234
      0.120045               0.452061
Cr    D
      0.046229               1.0
Cr    F
      5.6633                 1.0
Cr    F
      2.3365                 1.0
Cr    F
      0.9639                 1.0
Cr    F
      0.3142                 1.0
Cr    G
      4.6690                 1.0
Cr    G
      1.9538                 1.0
Cr    G
      0.6848                 1.0
Cr    H
      4.4133                 1.0
Cr    H
      1.6472                 1.0
end
basis "Mn_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Mn    S
12210500.0                   0.000058
1828157.0                    0.000165
 416030.3                    0.000438
 117843.6                    0.001070
  38448.14                   0.002576
  13881.71                   0.006227
   5415.002                  0.015255
   2246.46                   0.036993
    980.1463                 0.084702
    445.8952                 0.170750
    210.0558                 0.274397
    101.8046                 0.292043
     50.01126                0.156222
     22.93939                0.057062
     11.52264                0.080835
      5.776338               0.055424
      2.625959               0.006629
      1.260322              -0.000279
      0.57713               -0.000072
      0.136582              -0.000003
      0.063535               0.000018
Mn    S
12210500.0                  -0.000028
1828157.0                   -0.000079
 416030.3                   -0.000209
 117843.6                   -0.000512
  38448.14                  -0.001236
  13881.71                  -0.003000
   5415.002                 -0.007392
   2246.46                  -0.018199
    980.1463                -0.042775
    445.8952                -0.091674
    210.0558                -0.165700
    101.8046                -0.225906
     50.01126               -0.146002
     22.93939                0.201341
     11.52264                0.551109
      5.776338               0.364940
      2.625959               0.046862
      1.260322              -0.004910
      0.57713               -0.000811
      0.136582              -0.000231
      0.063535               0.000261
Mn    S
      5.3389                 1.0
Mn    S
      1.6013                 1.0
Mn    S
12210500.0                   0.000007
1828157.0                    0.000019
 416030.3                    0.000051
 117843.6                    0.000125
  38448.14                   0.000302
  13881.71                   0.000735
   5415.002                  0.001816
   2246.46                   0.004520
    980.1463                 0.010763
    445.8952                 0.023965
    210.0558                 0.045838
    101.8046                 0.070171
     50.01126                0.048992
     22.93939               -0.096943
     11.52264               -0.366783
      5.776338              -0.350689
      2.625959               0.282689
      1.260322               0.687744
      0.57713                0.320827
      0.136582               0.014297
      0.063535              -0.003961
Mn    S
12210500.0                  -0.000003
1828157.0                   -0.000009
 416030.3                   -0.000023
 117843.6                   -0.000057
  38448.14                  -0.000134
  13881.71                  -0.000341
   5415.002                 -0.000790
   2246.46                  -0.002145
    980.1463                -0.004560
    445.8952                -0.011734
    210.0558                -0.018518
    101.8046                -0.037587
     50.01126               -0.010919
     22.93939                0.017293
     11.52264                0.249181
      5.776338               0.080367
      2.625959              -0.018770
      1.260322              -1.096898
      0.57713                0.528005
      0.136582               1.805772
      0.063535              -1.168371
Mn    S
12210500.0                  -0.000002
1828157.0                   -0.000004
 416030.3                   -0.000011
 117843.6                   -0.000028
  38448.14                  -0.000067
  13881.71                  -0.000164
   5415.002                 -0.000405
   2246.46                  -0.001009
    980.1463                -0.002399
    445.8952                -0.005357
    210.0558                -0.010229
    101.8046                -0.015793
     50.01126               -0.010947
     22.93939                0.021896
     11.52264                0.088154
      5.776338               0.085836
      2.625959              -0.080579
      1.260322              -0.233422
      0.57713               -0.218035
      0.136582               0.321300
      0.063535               0.587186
Mn    S
12210500.0                  -0.000005
1828157.0                   -0.000014
 416030.3                   -0.000037
 117843.6                   -0.000091
  38448.14                  -0.000213
  13881.71                  -0.000544
   5415.002                 -0.001254
   2246.46                  -0.003424
    980.1463                -0.007240
    445.8952                -0.018774
    210.0558                -0.029456
    101.8046                -0.060678
     50.01126               -0.017246
     22.93939                0.027837
     11.52264                0.433945
      5.776338               0.164592
      2.625959              -0.409716
      1.260322              -1.964560
      0.57713                2.839549
      0.136582              -0.966238
      0.063535              -1.139342
Mn    S
12210500.0                  -0.000006
1828157.0                   -0.000016
 416030.3                   -0.000044
 117843.6                   -0.000104
  38448.14                  -0.000266
  13881.71                  -0.000587
   5415.002                 -0.001677
   2246.46                  -0.003407
    980.1463                -0.010506
    445.8952                -0.016751
    210.0558                -0.049555
    101.8046                -0.038142
     50.01126               -0.095152
     22.93939                0.211291
     11.52264                0.231562
      5.776338               0.875281
      2.625959              -2.972955
      1.260322               1.940533
      0.57713                0.806544
      0.136582              -3.865274
      0.063535               5.365495
Mn    S
      0.028521               1.0
Mn    P
  35005.12                   0.000048
   8279.462                  0.000187
   2688.465                  0.000795
   1029.49                   0.003045
    438.0708                 0.010622
    200.6153                 0.032312
     97.00769                0.084106
     48.87052                0.177867
     25.29281                0.289674
     13.35382                0.329516
      7.131786               0.210106
      3.764365               0.054309
      1.946265               0.000921
      0.985455              -0.002545
      0.481865              -0.001386
      0.18822219            -0.000101
      0.07753957            -0.000006
Mn    P
      7.3423                 1.0
Mn    P
      1.9340                 1.0
Mn    P
  35005.12                  -0.000017
   8279.462                 -0.000065
   2688.465                 -0.000276
   1029.49                  -0.001063
    438.0708                -0.003728
    200.6153                -0.011496
     97.00769               -0.030603
     48.87052               -0.067067
     25.29281               -0.113703
     13.35382               -0.137073
      7.131786              -0.046779
      3.764365               0.193810
      1.946265               0.403280
      0.985455               0.380200
      0.481865               0.165991
      0.18822219             0.017606
      0.07753957            -0.000979
Mn    P
  35005.12                  -0.000015
   8279.462                 -0.000060
   2688.465                 -0.000233
   1029.49                  -0.000992
    438.0708                -0.003107
    200.6153                -0.010816
     97.00769               -0.025350
     48.87052               -0.064751
     25.29281               -0.090657
     13.35382               -0.170089
      7.131786              -0.038624
      3.764365               0.444621
      1.946265               1.059200
      0.985455              -1.546378
      0.481865              -0.456853
      0.18822219             1.798800
      0.07753957            -1.096230
Mn    P
  35005.12                   0.000011
   8279.462                  0.000042
   2688.465                  0.000189
   1029.49                   0.000670
    438.0708                 0.002572
    200.6153                 0.007212
     97.00769                0.021332
     48.87052                0.041582
     25.29281                0.083296
     13.35382                0.081214
      7.131786               0.066390
      3.764365              -0.254452
      1.946265              -0.378838
      0.985455              -0.391121
      0.481865               1.172428
      0.18822219             0.343329
      0.07753957            -0.891340
Mn    P
  35005.12                   0.000005
   8279.462                  0.000020
   2688.465                  0.000087
   1029.49                   0.000331
    438.0708                 0.001168
    200.6153                 0.003583
     97.00769                0.009614
     48.87052                0.020963
     25.29281                0.036095
     13.35382                0.043260
      7.131786               0.014593
      3.764365              -0.073917
      1.946265              -0.150813
      0.985455              -0.178434
      0.481865               0.007863
      0.18822219             0.589570
      0.07753957             0.481239
Mn    P
  35005.12                  -0.000004
   8279.462                 -0.000015
   2688.465                 -0.000064
   1029.49                  -0.000244
    438.0708                -0.000862
    200.6153                -0.002640
     97.00769               -0.007104
     48.87052               -0.015449
     25.29281               -0.026670
     13.35382               -0.031712
      7.131786              -0.010638
      3.764365               0.055675
      1.946265               0.110372
      0.985455               0.127988
      0.481865              -0.005925
      0.18822219            -0.340306
      0.07753957            -0.539978
Mn    P
      0.03154945             1.0
Mn    D
      4.6851                 1.0
Mn    D
      2.4217                 1.0
Mn    D
    313.109                  0.000359
     92.5276                 0.003183
     35.4191                 0.016047
     15.1577                 0.053748
      6.90964                0.134981
      3.27256                0.240798
      1.54936                0.309954
      0.717094               0.303348
      0.319310               0.216299
      0.134157               0.091718
Mn    D
    313.109                 -0.000735
     92.5276                -0.006642
     35.4191                -0.033884
     15.1577                -0.122608
      6.90964               -0.350080
      3.27256               -0.319157
      1.54936                0.722853
      0.717094               0.455942
      0.319310              -1.058993
      0.134157               0.154553
Mn    D
    313.109                 -0.000578
     92.5276                -0.005170
     35.4191                -0.026344
     15.1577                -0.091975
      6.90964               -0.242813
      3.27256               -0.341872
      1.54936               -0.026954
      0.717094               0.603852
      0.319310               0.336019
      0.134157              -0.551186
Mn    D
    313.109                 -0.000366
     92.5276                -0.003255
     35.4191                -0.016441
     15.1577                -0.055865
      6.90964               -0.143807
      3.27256               -0.245365
      1.54936               -0.237014
      0.717094               0.016821
      0.319310               0.382680
      0.134157               0.470368
Mn    D
      0.051400               1.0
Mn    F
      6.6540                 1.0
Mn    F
      2.7676                 1.0
Mn    F
      1.1511                 1.0
Mn    F
      0.3812                 1.0
Mn    G
      5.4683                 1.0
Mn    G
      2.3327                 1.0
Mn    G
      0.8520                 1.0
Mn    H
      5.1185                 1.0
Mn    H
      1.9660                 1.0
end
basis "Fe_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Fe    S
      0.1327714E+08          0.000060
1987888.                     0.000170
 452387.1                    0.000450
 128143.7                    0.001093
  41809.17                   0.002613
  15095.33                   0.006260
   5888.438                  0.015195
   2442.876                  0.036577
   1065.857                  0.083375
    484.9096                 0.167634
    228.4585                 0.268860
    110.7453                 0.285235
     54.43116                0.152532
     25.01096                0.063381
     12.59262                0.096724
      6.323202               0.065470
      2.883384               0.007963
      1.382868              -0.000253
      0.632201              -0.000032
      0.149238              -0.000007
      0.068494               0.000019
Fe    S
      0.1327714E+08         -0.000031
1987888.                    -0.000088
 452387.1                   -0.000232
 128143.7                   -0.000565
  41809.17                  -0.001353
  15095.33                  -0.003256
   5888.438                 -0.007948
   2442.876                 -0.019413
   1065.857                 -0.045382
    484.9096                -0.096799
    228.4585                -0.173972
    110.7453                -0.235094
     54.43116               -0.151188
     25.01096                0.201278
     12.59262                0.549400
      6.323202               0.360933
      2.883384               0.046560
      1.382868              -0.004016
      0.632201              -0.000473
      0.149238              -0.000209
      0.068494               0.000215
Fe    S
      5.7900                 1.0
Fe    S
      1.7335                 1.0
Fe    S
      0.1327714E+08          0.000007
1987888.                     0.000021
 452387.1                    0.000054
 128143.7                    0.000132
  41809.17                   0.000316
  15095.33                   0.000764
   5888.438                  0.001869
   2442.876                  0.004621
   1065.857                  0.010961
    484.9096                 0.024364
    228.4585                 0.046596
    110.7453                 0.071374
     54.43116                0.049890
     25.01096               -0.099588
     12.59262               -0.373923
      6.323202              -0.348904
      2.883384               0.292080
      1.382868               0.687112
      0.632201               0.315279
      0.149238               0.013855
      0.068494              -0.003439
Fe    S
      0.1327714E+08         -0.000003
1987888.                    -0.000009
 452387.1                   -0.000024
 128143.7                   -0.000059
  41809.17                  -0.000137
  15095.33                  -0.000344
   5888.438                 -0.000794
   2442.876                 -0.002130
   1065.857                 -0.004544
    484.9096                -0.011570
    228.4585                -0.018481
    110.7453                -0.036933
     54.43116               -0.011529
     25.01096                0.019229
     12.59262                0.244304
      6.323202               0.082702
      2.883384              -0.039945
      1.382868              -1.039704
      0.632201               0.495303
      0.149238               1.695744
      0.068494              -0.963698
Fe    S
      0.1327714E+08         -0.000002
1987888.                    -0.000004
 452387.1                   -0.000012
 128143.7                   -0.000029
  41809.17                  -0.000069
  15095.33                  -0.000167
   5888.438                 -0.000408
   2442.876                 -0.001009
   1065.857                 -0.002390
    484.9096                -0.005329
    228.4585                -0.010178
    110.7453                -0.015720
     54.43116               -0.010920
     25.01096                0.022063
     12.59262                0.088075
      6.323202               0.083650
      2.883384              -0.081750
      1.382868              -0.229392
      0.632201              -0.209824
      0.149238               0.309503
      0.068494               0.584985
Fe    S
      0.1327714E+08         -0.000005
1987888.                    -0.000015
 452387.1                   -0.000039
 128143.7                   -0.000096
  41809.17                  -0.000224
  15095.33                  -0.000562
   5888.438                 -0.001301
   2442.876                 -0.003475
   1065.857                 -0.007462
    484.9096                -0.018870
    228.4585                -0.030568
    110.7453                -0.060289
     54.43116               -0.020592
     25.01096                0.035786
     12.59262                0.421687
      6.323202               0.209233
      2.883384              -0.497503
      1.382868              -1.868319
      0.632201               2.754584
      0.149238              -0.833109
      0.068494              -1.231152
Fe    S
      0.1327714E+08         -0.000006
1987888.                    -0.000017
 452387.1                   -0.000045
 128143.7                   -0.000107
  41809.17                  -0.000272
  15095.33                  -0.000594
   5888.438                 -0.001690
   2442.876                 -0.003383
   1065.857                 -0.010502
    484.9096                -0.016440
    228.4585                -0.049622
    110.7453                -0.036541
     54.43116               -0.096909
     25.01096                0.214075
     12.59262                0.201045
      6.323202               0.969941
      2.883384              -3.142628
      1.382868               2.126705
      0.632201               0.698957
      0.149238              -3.729889
      0.068494               5.145733
Fe    S
      0.030381               1.0
Fe    P
  38282.05                   0.000051
   9061.556                  0.000193
   2944.450                  0.000807
   1128.158                  0.003054
    480.3380                 0.010591
    220.1368                 0.032142
    106.5482                 0.083649
     53.74262                0.177150
     27.86318                0.289086
     14.74382                0.329157
      7.893351               0.210423
      4.179497               0.055174
      2.165669               0.001511
      1.097240              -0.002183
      0.536085              -0.001218
      0.202453              -0.000085
      0.081695              -0.000002
Fe    P
      8.3687                 1.0
Fe    P
      2.2601                 1.0
Fe    P
  38282.05                  -0.000018
   9061.556                 -0.000068
   2944.450                 -0.000285
   1128.158                 -0.001082
    480.3380                -0.003773
    220.1368                -0.011611
    106.5482                -0.030903
     53.74262               -0.067861
     27.86318               -0.115349
     14.74382               -0.138914
      7.893351              -0.046625
      4.179497               0.194670
      2.165669               0.404010
      1.097240               0.378678
      0.536085               0.166596
      0.202453               0.017534
      0.081695              -0.001355
Fe    P
  38282.05                   0.000006
   9061.556                  0.000023
   2944.450                  0.000096
   1128.158                  0.000358
    480.3380                 0.001270
    220.1368                 0.003842
    106.5482                 0.010441
     53.74262                0.022479
     27.86318                0.039599
     14.74382                0.045983
      7.893351               0.017579
      4.179497              -0.085028
      2.165669              -0.160909
      1.097240              -0.194528
      0.536085               0.058205
      0.202453               0.625981
      0.081695               0.427146
Fe    P
  38282.05                  -0.000016
   9061.556                 -0.000065
   2944.450                 -0.000256
   1128.158                 -0.001040
    480.3380                -0.003370
    220.1368                -0.011241
    106.5482                -0.027582
     53.74262               -0.067021
     27.86318               -0.100694
     14.74382               -0.170311
      7.893351              -0.078323
      4.179497               0.607745
      2.165669               0.964576
      1.097240              -1.792773
      0.536085              -0.026289
      0.202453               1.546099
      0.081695              -1.094969
Fe    P
  38282.05                   0.000013
   9061.556                  0.000046
   2944.450                  0.000206
   1128.158                  0.000716
    480.3380                 0.002759
    220.1368                 0.007643
    106.5482                 0.022873
     53.74262                0.044081
     27.86318                0.089984
     14.74382                0.085340
      7.893351               0.077278
      4.179497              -0.297245
      2.165669              -0.406718
      1.097240              -0.312155
      0.536085               1.205255
      0.202453               0.189499
      0.081695              -0.842454
Fe    P
  38282.05                   0.000004
   9061.556                  0.000015
   2944.450                  0.000062
   1128.158                  0.000235
    480.3380                 0.000827
    220.1368                 0.002522
    106.5482                 0.006796
     53.74262                0.014782
     27.86318                0.025653
     14.74382                0.030313
      7.893351               0.010201
      4.179497              -0.053193
      2.165669              -0.103678
      1.097240              -0.120998
      0.536085               0.003108
      0.202453               0.328315
      0.081695               0.542243
Fe    P
      0.032614               1.0
Fe    D
      5.4967                 1.0
Fe    D
      2.8925                 1.0
Fe    D
    350.995                  0.000359
    103.667                  0.003185
     39.7043                 0.016176
     17.0310                 0.054553
      7.78902                0.136730
      3.69955                0.242024
      1.75532                0.308487
      0.812845               0.300403
      0.361441               0.216463
      0.151346               0.094330
Fe    D
    350.995                 -0.000819
    103.667                 -0.007013
     39.7043                -0.037847
     17.0310                -0.131414
      7.78902               -0.409400
      3.69955               -0.289367
      1.75532                0.917577
      0.812845               0.202084
      0.361441              -1.076167
      0.151346               0.401769
Fe    D
    350.995                 -0.000570
    103.667                 -0.005117
     39.7043                -0.026234
     17.0310                -0.092069
      7.78902               -0.246440
      3.69955               -0.350215
      1.75532                0.030736
      0.812845               0.647736
      0.361441               0.240024
      0.151346              -0.604803
Fe    D
    350.995                 -0.000395
    103.667                 -0.003530
     39.7043                -0.017941
     17.0310                -0.061461
      7.78902               -0.158316
      3.69955               -0.269340
      1.75532               -0.241226
      0.812845               0.058570
      0.361441               0.411615
      0.151346               0.436160
Fe    D
      0.057513               1.0
Fe    F
      7.7828                 1.0
Fe    F
      3.2584                 1.0
Fe    F
      1.3641                 1.0
Fe    F
      0.4564                 1.0
Fe    G
      6.3816                 1.0
Fe    G
      2.7717                 1.0
Fe    G
      1.0505                 1.0
Fe    H
      5.8964                 1.0
Fe    H
      2.3448                 1.0
end
basis "Co_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Co    S
      0.1437022E+08          0.000063
2151540.                     0.000178
 489625.7                    0.000468
 138690.3                    0.001130
  45249.89                   0.002683
  16337.62                   0.006374
   6373.073                  0.015338
   2643.958                  0.036656
   1153.614                  0.083183
    524.8606                 0.166855
    247.3069                 0.267292
    119.9063                 0.283374
     58.96429                0.151748
     27.13616                0.065249
     13.68912                0.100405
      6.882771               0.067231
      3.144647               0.008126
      1.506266              -0.000261
      0.687268              -0.000039
      0.160972              -0.000008
      0.073017               0.000014
Co    S
      0.1437022E+08         -0.000033
2151540.                    -0.000094
 489625.7                   -0.000246
 138690.3                   -0.000596
  45249.89                  -0.001418
  16337.62                  -0.003382
   6373.073                 -0.008185
   2643.958                 -0.019849
   1153.614                 -0.046191
    524.8606                -0.098272
    247.3069                -0.176304
    119.9063                -0.237792
     58.96429               -0.152386
     27.13616                0.203622
     13.68912                0.550168
      6.882771               0.357807
      3.144647               0.045766
      1.506266              -0.003890
      0.687268              -0.000484
      0.160972              -0.000201
      0.073017               0.000179
Co    S
      6.2451                 1.0
Co    S
      1.7752                 1.0
Co    S
      0.1437022E+08          0.000008
2151540.                     0.000022
 489625.7                    0.000057
 138690.3                    0.000139
  45249.89                   0.000330
  16337.62                   0.000791
   6373.073                  0.001920
   2643.958                  0.004714
   1153.614                  0.011133
    524.8606                 0.024699
    247.3069                 0.047206
    119.9063                 0.072295
     58.96429                0.050383
     27.13616               -0.102393
     13.68912               -0.380218
      6.882771              -0.345440
      3.144647               0.302492
      1.506266               0.686059
      0.687268               0.308954
      0.160972               0.013206
      0.073017              -0.003117
Co    S
      0.1437022E+08         -0.000003
2151540.                    -0.000009
 489625.7                   -0.000024
 138690.3                   -0.000059
  45249.89                  -0.000138
  16337.62                  -0.000343
   6373.073                 -0.000788
   2643.958                 -0.002085
   1153.614                 -0.004467
    524.8606                -0.011237
    247.3069                -0.018185
    119.9063                -0.035669
     58.96429               -0.011932
     27.13616                0.021237
     13.68912                0.234830
      6.882771               0.084848
      3.144647              -0.061564
      1.506266              -0.963349
      0.687268               0.443546
      0.160972               1.599495
      0.073017              -0.769526
Co    S
      0.1437022E+08         -0.000002
2151540.                    -0.000005
 489625.7                   -0.000012
 138690.3                   -0.000030
  45249.89                  -0.000070
  16337.62                  -0.000169
   6373.073                 -0.000410
   2643.958                 -0.001007
   1153.614                 -0.002376
    524.8606                -0.005286
    247.3069                -0.010090
    119.9063                -0.015579
     58.96429               -0.010795
     27.13616                0.022227
     13.68912                0.087657
      6.882771               0.080921
      3.144647              -0.082761
      1.506266              -0.224661
      0.687268              -0.201580
      0.160972               0.301766
      0.073017               0.581093
Co    S
      0.1437022E+08         -0.000006
2151540.                    -0.000016
 489625.7                   -0.000042
 138690.3                   -0.000102
  45249.89                  -0.000239
  16337.62                  -0.000591
   6373.073                 -0.001367
   2643.958                 -0.003583
   1153.614                 -0.007782
    524.8606                -0.019271
    247.3069                -0.032014
    119.9063                -0.060912
     58.96429               -0.023615
     27.13616                0.043742
     13.68912                0.419575
      6.882771               0.245493
      3.144647              -0.591348
      1.506266              -1.772308
      0.687268               2.679020
      0.160972              -0.727499
      0.073017              -1.274708
Co    S
      0.1437022E+08         -0.000006
2151540.                    -0.000018
 489625.7                   -0.000047
 138690.3                   -0.000111
  45249.89                  -0.000280
  16337.62                  -0.000605
   6373.073                 -0.001714
   2643.958                 -0.003376
   1153.614                 -0.010571
    524.8606                -0.016194
    247.3069                -0.050037
    119.9063                -0.034947
     58.96429               -0.099341
     27.13616                0.219456
     13.68912                0.178426
      6.882771               1.040195
      3.144647              -3.301482
      1.506266               2.345495
      0.687268               0.543657
      0.160972              -3.576126
      0.073017               4.942109
Co    S
      0.032071               1.0
Co    P
  41961.40                   0.000053
   9928.306                  0.000198
   3224.971                  0.000816
   1235.293                  0.003054
    525.8469                 0.010544
    240.9762                 0.031963
    116.6418                 0.083275
     58.84834                0.176801
     30.52910                0.289252
     16.16943                0.329409
      8.664236               0.210303
      4.591943               0.055148
      2.381048               0.001578
      1.206246              -0.002145
      0.588822              -0.001188
      0.224893              -0.000080
      0.090448              -0.000003
Co    P
      9.4150                 1.0
Co    P
      2.5758                 1.0
Co    P
  41961.40                  -0.000019
   9928.306                 -0.000071
   3224.971                 -0.000291
   1235.293                 -0.001094
    525.8469                -0.003796
    240.9762                -0.011667
    116.6418                -0.031095
     58.84834               -0.068473
     30.52910               -0.116813
     16.16943               -0.140340
      8.664236              -0.045531
      4.591943               0.197989
      2.381048               0.405246
      1.206246               0.376618
      0.588822               0.164250
      0.224893               0.017326
      0.090448              -0.001159
Co    P
  41961.40                   0.000007
   9928.306                  0.000025
   3224.971                  0.000103
   1235.293                  0.000380
    525.8469                 0.001341
    240.9762                 0.004053
    116.6418                 0.011033
     58.84834                0.023822
     30.52910                0.042132
     16.16943                0.048926
      8.664236               0.018237
      4.591943              -0.092779
      2.381048              -0.174291
      1.206246              -0.194958
      0.588822               0.086644
      0.224893               0.619607
      0.090448               0.415517
Co    P
  41961.40                   0.000018
   9928.306                  0.000068
   3224.971                  0.000272
   1235.293                  0.001065
    525.8469                 0.003543
    240.9762                 0.011431
    116.6418                 0.029116
     58.84834                0.068105
     30.52910                0.108244
     16.16943                0.170970
      8.664236               0.103832
      4.591943              -0.747739
      2.381048              -0.809278
      1.206246               1.837364
      0.588822              -0.140661
      0.224893              -1.439892
      0.090448               1.049830
Co    P
  41961.40                   0.000014
   9928.306                  0.000049
   3224.971                  0.000217
   1235.293                  0.000753
    525.8469                 0.002852
    240.9762                 0.008000
    116.6418                 0.023641
     58.84834                0.046459
     30.52910                0.093084
     16.16943                0.092113
      8.664236               0.077422
      4.591943              -0.321427
      2.381048              -0.438649
      1.206246              -0.219106
      0.588822               1.179445
      0.224893               0.132439
      0.090448              -0.810921
Co    P
  41961.40                   0.000004
   9928.306                  0.000016
   3224.971                  0.000064
   1235.293                  0.000240
    525.8469                 0.000841
    240.9762                 0.002564
    116.6418                 0.006914
     58.84834                0.015097
     30.52910                0.026256
     16.16943                0.031048
      8.664236               0.010064
      4.591943              -0.054602
      2.381048              -0.106346
      1.206246              -0.121055
      0.588822               0.006313
      0.224893               0.328322
      0.090448               0.540438
Co    P
      0.035820               1.0
Co    D
      6.2748                 1.0
Co    D
      3.3097                 1.0
Co    D
    371.566                  0.000398
    110.115                  0.003481
     42.4255                 0.017362
     18.3369                 0.057682
      8.45730                0.141811
      4.04179                0.245656
      1.92603                0.307502
      0.894281               0.295595
      0.397988               0.212167
      0.166500               0.092896
Co    D
    371.566                 -0.000919
    110.115                 -0.007597
     42.4255                -0.041011
     18.3369                -0.137999
      8.45730               -0.439274
      4.04179               -0.234536
      1.92603                0.973679
      0.894281               0.075040
      0.397988              -1.030668
      0.166500               0.443490
Co    D
    371.566                 -0.000611
    110.115                 -0.005416
     42.4255                -0.027235
     18.3369                -0.094208
      8.45730               -0.249596
      4.04179               -0.344074
      1.92603                0.083032
      0.894281               0.651098
      0.397988               0.177803
      0.166500              -0.615582
Co    D
    371.566                 -0.000460
    110.115                 -0.004061
     42.4255                -0.020258
     18.3369                -0.068582
      8.45730               -0.173463
      4.04179               -0.285872
      1.92603               -0.228842
      0.894281               0.100024
      0.397988               0.421328
      0.166500               0.405468
Co    D
      0.063025               1.0
Co    F
      8.9724                 1.0
Co    F
      3.7773                 1.0
Co    F
      1.5902                 1.0
Co    F
      0.5363                 1.0
Co    G
      7.3377                 1.0
Co    G
      3.2254                 1.0
Co    G
      1.2510                 1.0
Co    H
      6.7172                 1.0
Co    H
      2.7485                 1.0
end
basis "Ni_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (148s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Ni    S
15503020.0                   0.000068
2321071.0                    0.000192
 528180.2                    0.000503
 149604.0                    0.001208
  48809.07                   0.002849
  17622.39                   0.006715
   6874.201                  0.016026
   2851.857                  0.038045
   1244.334                  0.086016
    566.1547                 0.172473
    266.7873                 0.277147
    129.3752                 0.296878
     63.65161                0.160722
     29.33302                0.053209
     14.82212                0.067078
      7.460513               0.045104
      3.413576               0.005163
      1.632884              -0.000168
      0.743579              -0.000081
Ni    S
15503020.0                  -0.000031
2321071.0                   -0.000087
 528180.2                   -0.000228
 149604.0                   -0.000549
  48809.07                  -0.001297
  17622.39                  -0.003072
   6874.201                 -0.007379
   2851.857                 -0.017805
   1244.334                 -0.041384
    566.1547                -0.088477
    266.7873                -0.160533
    129.3752                -0.221145
     63.65161               -0.14293
     29.33302                0.210509
     14.82212                0.557178
      7.460513               0.358747
      3.413576               0.044805
      1.632884              -0.004771
      0.743579              -0.000971
      0.172592              -0.000225
      0.07742                0.000145
Ni    S
      6.7511                 1.0
Ni    S
      1.8578                 1.0
Ni    S
15503020.0                   0.000008
2321071.0                    0.000023
 528180.2                    0.00006
 149604.0                    0.000145
  48809.07                   0.000343
  17622.39                   0.000814
   6874.201                  0.00196
   2851.857                  0.004779
   1244.334                  0.011241
    566.1547                 0.02488
    266.7873                 0.047522
    129.3752                 0.072708
     63.65161                0.050487
     29.33302               -0.10491
     14.82212               -0.384158
      7.460513              -0.34051
      3.413576               0.312869
      1.632884               0.678789
      0.743579               0.307419
      0.172592               0.014665
      0.07742               -0.003954
Ni    S
15503020.0                  -0.000004
2321071.0                   -0.000010
 528180.2                   -0.000026
 149604.0                   -0.000063
  48809.07                  -0.000146
  17622.39                  -0.000359
   6874.201                 -0.000824
   2851.857                 -0.002147
   1244.334                 -0.004630
    566.1547                -0.011466
    266.7873                -0.018885
    129.3752                -0.036091
     63.65161               -0.013193
     29.33302                0.024935
     14.82212                0.235151
      7.460513               0.099559
      3.413576              -0.099125
      1.632884              -0.952023
      0.743579               0.479000
      0.172592               1.499728
      0.07742               -0.653359
Ni    S
15503020.0                  -0.000002
2321071.0                   -0.000005
 528180.2                   -0.000013
 149604.0                   -0.000031
  48809.07                  -0.000073
  17622.39                  -0.000173
   6874.201                 -0.000415
   2851.857                 -0.001013
   1244.334                 -0.002381
    566.1547                -0.005286
    266.7873                -0.010082
    129.3752                -0.015555
     63.65161               -0.010728
     29.33302                0.022587
     14.82212                0.087823
      7.460513               0.07875
      3.413576              -0.084131
      1.632884              -0.221235
      0.743579              -0.19437
      0.172592               0.295815
      0.07742                0.576885
Ni    S
15503020.0                  -0.000006
2321071.0                   -0.000017
 528180.2                   -0.000045
 149604.0                   -0.000108
  48809.07                  -0.000253
  17622.39                  -0.000614
   6874.201                 -0.001433
   2851.857                 -0.003647
   1244.334                 -0.008126
    566.1547                -0.019336
    266.7873                -0.033778
    129.3752                -0.059733
     63.65161               -0.029195
     29.33302                0.057672
     14.82212                0.396298
      7.460513               0.326282
      3.413576              -0.765999
      1.632884              -1.595111
      0.743579               2.605156
      0.172592              -0.764769
      0.07742               -1.174913
Ni    S
15503020.0                  -0.000007
2321071.0                   -0.000019
 528180.2                   -0.000050
 149604.0                   -0.000117
  48809.07                  -0.000294
  17622.39                  -0.000629
   6874.201                 -0.001769
   2851.857                 -0.003453
   1244.334                 -0.010811
    566.1547                -0.016397
    266.7873                -0.051132
    129.3752                -0.034773
     63.65161               -0.102009
     29.33302                0.224813
     14.82212                0.166629
      7.460513               1.150408
      3.413576              -3.667760
      1.632884               2.908906
      0.743579               0.123307
      0.172592              -3.256887
      0.07742                4.630344
Ni    S
      0.033701               1.0
Ni    P
  45066.62                   0.000057
  10662.64                   0.000208
   3463.431                  0.000846
   1326.624                  0.003134
    564.7414                 0.010765
    258.8288                 0.032541
    125.3115                 0.08462
     63.24233                0.179253
     32.82406                0.292077
     17.39692                0.32908
      9.324394               0.20605
      4.938839               0.05218
      2.562025               0.000793
      1.299294              -0.002497
      0.634678              -0.00134
      0.2325994             -0.000096
      0.091523               0.000005
Ni    P
     10.4540                 1.0
Ni    P
      2.9156                 1.0
Ni    P
  45066.62                  -0.00002
  10662.64                  -0.000074
   3463.431                 -0.000302
   1326.624                 -0.001126
    564.7414                -0.003886
    258.8288                -0.011918
    125.3115                -0.031708
     63.24233               -0.069749
     32.82406               -0.118583
     17.39692               -0.140592
      9.324394              -0.039182
      4.938839               0.207037
      2.562025               0.406866
      1.299294               0.367213
      0.634678               0.162532
      0.2325994              0.017949
      0.091523              -0.00161
Ni    P
  45066.62                   0.000009
  10662.64                   0.000031
   3463.431                  0.000129
   1326.624                  0.000467
    564.7414                 0.001669
    258.8288                 0.004942
    125.3115                 0.013703
     63.24233                0.028882
     32.82406                0.052509
     17.39692                0.057525
      9.324394               0.023341
      4.938839              -0.131479
      2.562025              -0.212518
      1.299294              -0.214951
      0.634678               0.226429
      0.2325994              0.639033
      0.091523               0.312974
Ni    P
  45066.62                   0.000021
  10662.64                   0.000077
   3463.431                  0.000304
   1326.624                  0.001171
    564.7414                 0.003902
    258.8288                 0.012489
    125.3115                 0.032012
     63.24233                0.074203
     32.82406                0.118672
     17.39692                0.188844
      9.324394               0.104245
      4.938839              -0.985723
      2.562025              -0.522412
      1.299294               2.008485
      0.634678              -0.651673
      0.2325994             -1.091067
      0.091523               1.009808
Ni    P
  45066.62                   0.000015
  10662.64                   0.000054
   3463.431                  0.000233
   1326.624                  0.000806
    564.7414                 0.003023
    258.8288                 0.008505
    125.3115                 0.024974
     63.24233                0.049310
     32.82406                0.097712
     17.39692                0.097823
      9.324394               0.074793
      4.938839              -0.372893
      2.562025              -0.452107
      1.299294              -0.083181
      0.634678               1.181081
      0.2325994             -0.099630
      0.091523              -0.743702
Ni    P
  45066.62                   0.000004
  10662.64                   0.000015
   3463.431                  0.000062
   1326.624                  0.000227
    564.7414                 0.000794
    258.8288                 0.00241
    125.3115                 0.006501
     63.24233                0.014142
     32.82406                0.024601
     17.39692                0.028487
      9.324394               0.007973
      4.938839              -0.052475
      2.562025              -0.09615
      1.299294              -0.109891
      0.634678               0.005277
      0.2325994              0.316056
      0.091523               0.541417
Ni    P
      0.035574               1.0
Ni    D
      6.8868                 1.0
Ni    D
      3.5696                 1.0
Ni    D
    432.2741887              0.000351
    127.4570298              0.003116
     48.83096424             0.016011
     21.01674656             0.054614
      9.65710264             0.136495
      4.60305286             0.238911
      2.18924426             0.300002
      1.01439313             0.290696
      0.45035253             0.220977
      0.18765306             0.120323
Ni    D
    432.2741887              0.000507
    127.4570298              0.004577
     48.83096424             0.023549
     21.01674656             0.083187
      9.65710264             0.221089
      4.60305286             0.339813
      2.18924426             0.039078
      1.01439313            -0.522152
      0.45035253            -0.395057
      0.18765306             0.365659
Ni    D
    432.2741887             -0.000730
    127.4570298             -0.006277
     48.83096424            -0.034063
     21.01674656            -0.118439
      9.65710264            -0.366390
      4.60305286            -0.320553
      2.18924426             0.693977
      1.01439313             0.462384
      0.45035253            -0.821479
      0.18765306            -0.186017
Ni    D
    432.2741887             -0.000360
    127.4570298             -0.003219
     48.83096424            -0.016548
     21.01674656            -0.057271
      9.65710264            -0.146873
      4.60305286            -0.247901
      2.18924426            -0.223489
      1.01439313             0.013239
      0.45035253             0.310477
      0.18765306             0.452251
Ni    D
      0.07047793             1.0
Ni    F
     10.2360                 1.0
Ni    F
      4.3458                 1.0
Ni    F
      1.8450                 1.0
Ni    F
      0.6302                 1.0
Ni    G
      8.4803                 1.0
Ni    G
      3.7875                 1.0
Ni    G
      1.5215                 1.0
Ni    H
      7.5953                 1.0
Ni    H
      3.1948                 1.0
end
basis "Cu_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,104p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Cu    S
16665490.0                   0.000069
2495213.0                    0.000192
 567850.7                    0.000502
 160853.1                    0.001200
  52481.86                   0.002812
  18948.85                   0.006576
   7391.655                  0.015563
   3066.517                  0.036660
   1337.994                  0.082401
    608.783                  0.164332
    286.898                  0.262145
    139.153                  0.276466
     68.49455                0.147890
     31.60108                0.071599
     15.99158                0.114422
      8.05651                0.074733
      3.690329               0.008901
      1.762902              -0.000324
      0.801269              -0.000058
      0.184243              -0.000013
      0.081793               0.000007
Cu    S
16665490.0                  -0.000039
2495213.0                   -0.000108
 567850.7                   -0.000283
 160853.1                   -0.000676
  52481.86                  -0.001588
  18948.85                  -0.003730
   7391.655                 -0.008880
   3066.517                 -0.021223
   1337.994                 -0.048899
    608.783                 -0.103322
    286.898                 -0.184178
    139.153                 -0.246279
     68.49455               -0.155758
     31.60108                0.208389
     15.99158                0.550074
      8.05651                0.349980
      3.690329               0.043809
      1.762902              -0.003669
      0.801269              -0.000507
      0.184243              -0.000186
      0.081793               0.000115
Cu    S
      7.2310                 1.0
Cu    S
      1.9080                 1.0
Cu    S
16665490.0                   0.000009
2495213.0                    0.000024
 567850.7                    0.000064
 160853.1                    0.000153
  52481.86                   0.000359
  18948.85                   0.000847
   7391.655                  0.002024
   3066.517                  0.004900
   1337.994                  0.011473
    608.783                  0.025341
    286.898                  0.048325
    139.153                  0.073892
     68.49455                0.050915
     31.60108               -0.108314
     15.99158               -0.391449
      8.05651               -0.336991
      3.690329               0.322344
      1.762902               0.682957
      0.801269               0.297028
      0.184243               0.011974
      0.081793              -0.002692
Cu    S
16665490.0                  -0.000003
2495213.0                   -0.000009
 567850.7                   -0.000024
 160853.1                   -0.000059
  52481.86                  -0.000137
  18948.85                  -0.000332
   7391.655                 -0.000758
   3066.517                 -0.001956
   1337.994                 -0.004214
    608.783                 -0.010372
    286.898                 -0.017144
    139.153                 -0.032526
     68.49455               -0.012017
     31.60108                0.023963
     15.99158                0.211961
      8.05651                0.084280
      3.690329              -0.089472
      1.762902              -0.809196
      0.801269               0.324217
      0.184243               1.447289
      0.081793              -0.443132
Cu    S
16665490.0                  -0.000002
2495213.0                   -0.000005
 567850.7                   -0.000013
 160853.1                   -0.000031
  52481.86                  -0.000073
  18948.85                  -0.000173
   7391.655                 -0.000413
   3066.517                 -0.001002
   1337.994                 -0.002344
    608.783                 -0.005192
    286.898                 -0.009891
    139.153                 -0.015245
     68.49455               -0.010449
     31.60108                0.022566
     15.99158                0.086448
      8.05651                0.075331
      3.690329              -0.084213
      1.762902              -0.215165
      0.801269              -0.186623
      0.184243               0.289928
      0.081793               0.572278
Cu    S
16665490.0                  -0.000007
2495213.0                   -0.000019
 567850.7                   -0.000049
 160853.1                   -0.000117
  52481.86                  -0.000272
  18948.85                  -0.000658
   7391.655                 -0.001515
   3066.517                 -0.003859
   1337.994                 -0.008469
    608.783                 -0.020392
    286.898                 -0.034896
    139.153                 -0.063408
     68.49455               -0.028078
     31.60108                0.057058
     15.99158                0.430275
      8.05651                0.297302
      3.690329              -0.772365
      1.762902              -1.579862
      0.801269               2.535085
      0.184243              -0.551653
      0.081793              -1.312257
Cu    S
16665490.0                  -0.000007
2495213.0                   -0.000020
 567850.7                   -0.000052
 160853.1                   -0.000121
  52481.86                  -0.000300
  18948.85                  -0.000641
   7391.655                 -0.001783
   3066.517                 -0.003463
   1337.994                 -0.010778
    608.783                 -0.016322
    286.898                 -0.050821
    139.153                 -0.034451
     68.49455               -0.101172
     31.60108                0.224667
     15.99158                0.169943
      8.05651                1.113261
      3.690329              -3.563214
      1.762902               2.767509
      0.801269               0.218880
      0.184243              -3.266031
      0.081793               4.560972
Cu    S
      0.035303               1.0
Cu    P
  48218.41                   0.000061
  11420.55                   0.000218
   3713.569                  0.000873
   1423.762                  0.003199
    606.6041                 0.010915
    278.2564                 0.032865
    134.8449                 0.085258
     68.12254                0.180269
     35.40088                0.293029
     18.79029                0.328203
     10.08356                0.203772
      5.34612                0.051461
      2.775228               0.001373
      1.407564              -0.001893
      0.687213              -0.001034
      0.247397              -0.000060
Cu    P
     11.9218                 1.0
Cu    P
      3.2325                 1.0
Cu    P
  48218.41                  -0.000022
  11420.55                  -0.000079
   3713.569                 -0.000317
   1423.762                 -0.001167
    606.6041                -0.004002
    278.2564                -0.012228
    134.8449                -0.032463
     68.12254               -0.071294
     35.40088               -0.121022
     18.79029               -0.142145
     10.08356               -0.036368
      5.34612                0.212547
      2.775228               0.409867
      1.407564               0.365324
      0.687213               0.155916
      0.247397               0.015497
      0.096187              -0.001545
Cu    P
  48218.41                   0.000009
  11420.55                   0.000030
   3713.569                  0.000124
   1423.762                  0.000443
    606.6041                 0.001574
    278.2564                 0.004634
    134.8449                 0.012844
     68.12254                0.026970
     35.40088                0.049120
     18.79029                0.052993
     10.08356                0.020617
      5.34612               -0.122665
      2.775228              -0.191191
      1.407564              -0.207443
      0.687213               0.192646
      0.247397               0.649001
      0.096187               0.328732
Cu    P
  48218.41                   0.000017
  11420.55                   0.000058
   3713.569                  0.000246
   1423.762                  0.000842
    606.6041                 0.003131
    278.2564                 0.008787
    134.8449                 0.025709
     68.12254                0.050752
     35.40088                0.100255
     18.79029                0.100525
     10.08356                0.073350
      5.34612               -0.388726
      2.775228              -0.449547
      1.407564              -0.076617
      0.687213               1.182070
      0.247397              -0.099659
      0.096187              -0.717121
Cu    P
  48218.41                   0.000021
  11420.55                   0.000080
   3713.569                  0.000299
   1423.762                  0.001199
    606.6041                 0.003744
    278.2564                 0.012708
    134.8449                 0.030332
     68.12254                0.075983
     35.40088                0.108502
     18.79029                0.205154
     10.08356                0.057015
      5.34612               -0.911782
      2.775228              -0.540962
      1.407564               1.949762
      0.687213              -0.588039
      0.247397              -1.130224
      0.096187               1.044146
Cu    P
  48218.41                   0.000004
  11420.55                   0.000015
   3713.569                  0.000062
   1423.762                  0.000226
    606.6041                 0.000784
    278.2564                 0.002370
    134.8449                 0.006388
     68.12254                0.013859
     35.40088                0.024114
     18.79029                0.027571
     10.08356                0.007097
      5.34612               -0.051924
      2.775228              -0.092604
      1.407564              -0.105564
      0.687213               0.006378
      0.247397               0.311776
      0.096187               0.540751
Cu    P
      0.036948               1.0
Cu    D
      8.4804                 1.0
Cu    D
      4.4553                 1.0
Cu    D
    556.317                  0.000261
    163.692                  0.002344
     62.7973                 0.012486
     27.2478                 0.044282
     12.6298                 0.115934
      6.10341                0.217450
      2.965448               0.291421
      1.412653               0.298357
      0.649845               0.237986
      0.283701               0.133253
Cu    D
    556.317                  0.000389
    163.692                  0.003534
     62.7973                 0.018936
     27.2478                 0.068928
     12.6298                 0.197272
      6.10341                0.348736
      2.965448               0.059703
      1.412653              -0.559699
      0.649845              -0.388026
      0.283701               0.438327
Cu    D
    556.317                 -0.000603
    163.692                 -0.005054
     62.7973                -0.029320
     27.2478                -0.101632
     12.6298                -0.352673
      6.10341               -0.421389
      2.965448               0.734330
      1.412653               0.556494
      0.649845              -0.976545
      0.283701              -0.089913
Cu    D
    556.317                 -0.000324
    163.692                 -0.002918
     62.7973                -0.015594
     27.2478                -0.055961
     12.6298                -0.151816
      6.10341               -0.279787
      2.965448              -0.271533
      1.412653               0.018090
      0.649845               0.356204
      0.283701               0.420160
Cu    D
      0.113329               1.0
Cu    F
     11.9463                 1.0
Cu    F
      5.0345                 1.0
Cu    F
      2.1217                 1.0
Cu    F
      0.7284                 1.0
Cu    G
      9.5934                 1.0
Cu    G
      4.3083                 1.0
Cu    G
      1.7494                 1.0
Cu    H
      8.5704                 1.0
Cu    H
      3.7293                 1.0
end
basis "Zn_cc-pwCVQZ-DK" SPHERICAL 
#basis SET: (150s,105p,43d,4f,3g,2h) -> [10s,9p,7d,4f,3g,2h]
Zn    S
      0.1785293E+08          0.000079
2673038.                     0.000220
 608324.4                    0.000573
 172317.6                    0.001364
  56222.69                   0.003179
  20299.85                   0.007382
   7918.871                  0.017343
   3285.340                  0.040629
   1433.524                  0.091128
    652.2889                 0.182415
    307.4360                 0.294461
    149.1466                 0.320858
     73.45108                0.176394
     33.92562                0.026950
     17.18947               -0.001462
      8.666595               0.000988
      3.972505              -0.000454
      1.894665               0.000167
      0.859385              -0.000067
      0.195256               0.000021
      0.085854              -0.000015
Zn    S
      0.1785293E+08         -0.000025
2673038.                    -0.000069
 608324.4                   -0.000181
 172317.6                   -0.000432
  56222.69                  -0.001008
  20299.85                  -0.002358
   7918.871                 -0.005588
   3285.340                 -0.013377
   1433.524                 -0.031106
    652.2889                -0.067582
    307.4360                -0.126620
    149.1466                -0.184286
     73.45108               -0.121003
     33.92562                0.222019
     17.18947                0.560947
      8.666595               0.352486
      3.972505               0.045433
      1.894665               0.000052
      0.859385               0.001009
      0.195256              -0.000118
      0.085854               0.000089
Zn    S
      8.5751                 1.0
Zn    S
      3.2475                 1.0
Zn    S
      0.1785293E+08          0.000009
2673038.                     0.000026
 608324.4                    0.000069
 172317.6                    0.000164
  56222.69                   0.000382
  20299.85                   0.000895
   7918.871                  0.002122
   3285.340                  0.005103
   1433.524                  0.011888
    652.2889                 0.026186
    307.4360                 0.049805
    149.1466                 0.075966
     73.45108                0.051766
     33.92562               -0.112978
     17.18947               -0.401298
      8.666595              -0.334737
      3.972505               0.333100
      1.894665               0.688972
      0.859385               0.284864
      0.195256               0.008244
      0.085854              -0.003093
Zn    S
      0.1785293E+08          0.000007
2673038.                     0.000021
 608324.4                    0.000054
 172317.6                    0.000127
  56222.69                   0.000299
  20299.85                   0.000695
   7918.871                  0.001670
   3285.340                  0.003940
   1433.524                  0.009446
    652.2889                 0.020152
    307.4360                 0.040471
    149.1466                 0.058211
     73.45108                0.048092
     33.92562               -0.106178
     17.18947               -0.382229
      8.666595              -0.513587
      3.972505               1.535796
      1.894665               0.674903
      0.859385              -2.542236
      0.195256               2.336824
      0.085854              -0.907222
Zn    S
      0.1785293E+08         -0.000005
2673038.                    -0.000015
 608324.4                   -0.000039
 172317.6                   -0.000093
  56222.69                  -0.000213
  20299.85                  -0.000517
   7918.871                 -0.001158
   3285.340                 -0.003017
   1433.524                 -0.006328
    652.2889                -0.015992
    307.4360                -0.025383
    149.1466                -0.050878
     73.45108               -0.014793
     33.92562                0.030557
     17.18947                0.347570
      8.666595               0.109403
      3.972505              -0.220840
      1.894665              -1.304411
      0.859385               1.066357
      0.195256               1.427174
      0.085854              -1.261361
Zn    S
      0.1785293E+08         -0.000002
2673038.                    -0.000005
 608324.4                   -0.000014
 172317.6                   -0.000033
  56222.69                  -0.000077
  20299.85                  -0.000182
   7918.871                 -0.000429
   3285.340                 -0.001036
   1433.524                 -0.002405
    652.2889                -0.005337
    307.4360                -0.010090
    149.1466                -0.015671
     73.45108               -0.010400
     33.92562                0.023126
     17.18947                0.089945
      8.666595               0.073512
      3.972505              -0.085003
      1.894665              -0.228969
      0.859385              -0.181093
      0.195256               0.347999
      0.085854               0.570040
Zn    S
      0.1785293E+08         -0.000010
2673038.                    -0.000028
 608324.4                   -0.000073
 172317.6                   -0.000171
  56222.69                  -0.000414
  20299.85                  -0.000914
   7918.871                 -0.002374
   3285.340                 -0.005012
   1433.524                 -0.013907
    652.2889                -0.024517
    307.4360                -0.063370
    149.1466                -0.061852
     73.45108               -0.106848
     33.92562                0.225431
     17.18947                0.567480
      8.666595               1.010752
      3.972505              -5.561170
      1.894665               6.991500
      0.859385              -3.542460
      0.195256               0.039528
      0.085854               1.626683
Zn    S
      0.036781               1.0
Zn    P
  52867.93                   0.000063
  12511.79                   0.000221
   4065.286                  0.000871
   1557.595                  0.003155
    663.2892                 0.010714
    304.1561                 0.032228
    147.3680                 0.083770
     74.45469                0.177844
     38.71493                0.290579
     20.57022                0.327500
     11.05425                0.205923
      5.874661               0.054914
      3.052936               0.004909
      1.547225               0.000973
      0.754151               0.000184
      0.265553               0.000050
      0.101908              -0.000012
Zn    P
     12.6589                 1.0
Zn    P
      3.4452                 1.0
Zn    P
  52867.93                  -0.000024
  12511.79                  -0.000083
   4065.286                 -0.000327
   1557.595                 -0.001191
    663.2892                -0.004065
    304.1561                -0.012402
    147.3680                -0.032976
     74.45469               -0.072683
     38.71493               -0.123984
     20.57022               -0.146290
     11.05425               -0.040228
      5.874661               0.209819
      3.052936               0.411365
      1.547225               0.368822
      0.754151               0.154201
      0.265553               0.014142
      0.101908              -0.001504
Zn    P
  52867.93                   0.000008
  12511.79                   0.000027
   4065.286                  0.000109
   1557.595                  0.000385
    663.2892                 0.001354
    304.1561                 0.004008
    147.3680                 0.011055
     74.45469                0.023491
     38.71493                0.042577
     20.57022                0.046861
     11.05425                0.017722
      5.874661              -0.100303
      3.052936              -0.163393
      1.547225              -0.189393
      0.754151               0.117244
      0.265553               0.646950
      0.101908               0.379952
Zn    P
  52867.93                   0.000017
  12511.79                   0.000058
   4065.286                  0.000246
   1557.595                  0.000821
    663.2892                 0.003090
    304.1561                 0.008500
    147.3680                 0.025417
     74.45469                0.049210
     38.71493                0.100669
     20.57022                0.096509
     11.05425                0.081927
      5.874661              -0.383401
      3.052936              -0.418203
      1.547225              -0.167707
      0.754151               1.194809
      0.265553              -0.001921
      0.101908              -0.733766
Zn    P
  52867.93                  -0.000022
  12511.79                  -0.000080
   4065.286                 -0.000286
   1557.595                 -0.001185
    663.2892                -0.003493
    304.1561                -0.012532
    147.3680                -0.028137
     74.45469               -0.076000
     38.71493               -0.098506
     20.57022               -0.214367
     11.05425               -0.026511
      5.874661               0.772888
      3.052936               0.687498
      1.547225              -1.874844
      0.754151               0.386450
      0.265553               1.243615
      0.101908              -1.072597
Zn    P
  52867.93                   0.000004
  12511.79                   0.000015
   4065.286                  0.000061
   1557.595                  0.000218
    663.2892                 0.000755
    304.1561                 0.002276
    147.3680                 0.006153
     74.45469                0.013390
     38.71493                0.023467
     20.57022                0.026892
     11.05425                0.007442
      5.874661              -0.049776
      3.052936              -0.089063
      1.547225              -0.102881
      0.754151               0.004221
      0.265553               0.304980
      0.101908               0.541050
Zn    P
      0.038623               1.0
Zn    D
      9.2106                 1.0
Zn    D
      5.1966                 1.0
Zn    D
    690.0847                 0.000208
    202.3066                 0.001880
     77.44594                0.010315
     33.68378                0.037934
     15.66998                0.102890
      7.622470               0.202681
      3.749978               0.284530
      1.818151               0.302430
      0.855597               0.248925
      0.383842               0.142296
Zn    D
    690.0847                -0.000322
    202.3066                -0.002980
     77.44594               -0.016353
     33.68378               -0.061673
     15.66998               -0.185890
      7.622470              -0.375008
      3.749978              -0.040182
      1.818151               0.610959
      0.855597               0.338652
      0.383842              -0.489134
Zn    D
    690.0847                -0.000290
    202.3066                -0.002630
     77.44594               -0.014534
     33.68378               -0.053933
     15.66998               -0.152427
      7.622470              -0.300097
      3.749978              -0.310301
      1.818151               0.021857
      0.855597               0.396122
      0.383842               0.396809
Zn    D
    690.0847                 0.000457
    202.3066                 0.003791
     77.44594                0.023036
     33.68378                0.081202
     15.66998                0.293793
      7.622470               0.447737
      3.749978              -0.603354
      1.818151              -0.690404
      0.855597               0.976068
      0.383842               0.228607
Zn    D
      0.157952               1.0
Zn    F
     13.1492                 1.0
Zn    F
      5.6206                 1.0
Zn    F
      2.4025                 1.0
Zn    F
      0.8403                 1.0
Zn    G
     10.7622                 1.0
Zn    G
      4.9010                 1.0
Zn    G
      2.0378                 1.0
Zn    H
      9.6056                 1.0
Zn    H
      4.3396                 1.0
end
