%nprocshared=24
%mem=41GB
#p b3lyp genecp empiricaldispersion=gd3 nosymm scf=maxcyc=512

Triplet single point on singlet geometry of B1S; vertical spin flip

0 3
 N                 -1.40360882    1.67943066   -0.14960020
 N                  1.38011388    1.21655264    0.06586637
 N                  0.92587969   -1.59867327    0.05287695
 N                 -1.86402528   -1.14881273   -0.08043878
 C                 -2.77350214    1.69802062   -0.23049116
 C                 -3.23146826    3.02421645   -0.60341771
 C                 -2.12593310    3.80644620   -0.74624705
 C                 -0.97983338    2.99159271   -0.44034100
 C                  0.32504529    3.43761062   -0.37671758
 C                  1.42845376    2.61108726   -0.04527598
 C                  2.72124655    3.08017645    0.27820447
 C                  3.49191478    1.96716655    0.58170417
 C                  2.65739126    0.83032672    0.39932827
 C                  3.09274830   -0.52684677    0.52962941
 C                  2.28841546   -1.62466054    0.21449932
 C                  2.78219489   -2.98084418    0.04986686
 C                  1.70510908   -3.77471438   -0.19814113
 C                  0.53861584   -2.92957689   -0.19427885
 C                 -0.76204128   -3.37956480   -0.27499753
 C                 -1.90304032   -2.54753790   -0.15086613
 C                 -3.23703729   -3.00130965   -0.06194106
 C                 -4.03861684   -1.87747446    0.08522269
 C                 -3.17676834   -0.74960793    0.01666114
 C                 -3.62255554    0.61237063    0.00706044
 H                 -4.26440822    3.29684797   -0.77756534
 H                 -2.08682863    4.84496942   -1.04385972
 H                  3.02473273    4.11733599    0.30373677
 H                  4.53667571    1.94241299    0.86260555
 H                  3.82389352   -3.27105773    0.09906024
 H                  1.69663110   -4.84244860   -0.36807591
 H                 -3.55396055   -4.03394447   -0.09355399
 H                 -5.11616279   -1.84246194    0.17805870
 Fe                -0.22776711    0.03180595   -0.21761872
 C                 -5.08004897    0.87052026    0.01185408
 C                 -5.78683757    1.48935105    1.07688080
 C                 -5.83363636    0.55544498   -1.13594737
 C                 -7.11683873    1.91220584    0.91721498
 C                 -7.16100136    0.93626894   -1.29156539
 H                 -5.30720600    0.04455725   -1.93597215
 C                 -7.79556243    1.65002180   -0.26789779
 H                 -7.64928016    2.45065650    1.69015944
 H                 -7.68736716    0.71837329   -2.21644948
 H                 -8.81787639    1.99780334   -0.38322689
 C                  4.52532735   -0.77871426    0.81366626
 C                  5.46939606   -0.55373033   -0.20639692
 C                  5.02917101   -1.30147294    2.03289250
 C                  6.80285652   -0.93035800   -0.09339484
 H                  5.09419524   -0.11612341   -1.12608153
 C                  6.36503326   -1.71866565    2.14673036
 C                  7.24371764   -1.54722471    1.08173505
 H                  7.48541330   -0.78198148   -0.92522813
 H                  6.75094066   -2.18484491    3.04356742
 H                  8.26965391   -1.88974813    1.17915935
 C                  0.61167741    4.87706612   -0.63652904
 C                  1.48033417    5.24557710   -1.67577789
 C                  0.04733484    5.89373086    0.14930415
 C                  1.76880468    6.58591781   -1.94666538
 H                  1.93598402    4.46171650   -2.27425867
 C                  0.33017722    7.23656025   -0.10995961
 H                 -0.61338535    5.61860114    0.96609916
 C                  1.18733792    7.58472415   -1.15215940
 H                 -0.11373982    8.01277819    0.50859618
 H                  1.41634369    8.62932094   -1.34962639
 C                 -0.98367519   -4.84509422   -0.45647730
 C                 -1.51624919   -5.63204416    0.57592876
 C                 -0.64330141   -5.46952332   -1.66375373
 C                 -1.70039570   -7.00421477    0.40162534
 H                 -1.78668562   -5.15419542    1.51301204
 C                 -0.82113642   -6.84547476   -1.84979686
 H                 -0.22590489   -4.86476946   -2.46454362
 C                 -1.35214900   -7.61204612   -0.80505953
 H                 -2.11158269   -7.60316924    1.21050603
 H                 -1.48743450   -8.68275235   -0.93939629
 C                 -6.12685497    2.07315814    3.49899211
 H                 -6.42547255    3.10002479    3.28878727
 H                 -6.99331893    1.41312127    3.50171922
 H                 -5.62930617    2.03175682    4.46846578
 C                 -3.98067509    2.58491640    2.49635145
 H                 -3.13097724    2.14088771    1.98669970
 H                 -4.27639306    3.49475112    1.97604743
 H                 -3.74587115    2.79058739    3.54398031
 C                 -4.65196636    0.23793399    2.90146474
 H                 -5.51440397   -0.42727585    2.94307101
 H                 -3.93073850   -0.12911924    2.17446714
 H                 -4.19391855    0.34611923    3.88741140
 C                  3.61957770    0.08038648    3.54278382
 H                  4.47607310    0.74048192    3.68002184
 H                  3.03544547    0.40308264    2.68376329
 H                  3.00374530    0.04747360    4.44462616
 C                  4.92150948   -1.72933388    4.50955847
 H                  5.24193724   -2.76642582    4.41108259
 H                  5.78022320   -1.07132427    4.63697572
 H                  4.25579790   -1.63491509    5.36800318
 C                  2.97497019   -2.27963601    3.17764577
 H                  2.24590360   -1.86835265    2.48617742
 H                  3.33715753   -3.23219417    2.79404475
 H                  2.54588122   -2.39733399    4.17593338
 N                 -5.14299203    1.60981564    2.45840570
 N                  4.14881114   -1.32331277    3.28370501
 C                 -0.41626588   -7.49579423   -3.14724836
 H                 -1.08766334   -8.32196411   -3.39891878
 H                 -0.42521353   -6.77097821   -3.96552343
 S                  1.31041464   -8.17215559   -2.97372178
 H                  1.42476365   -8.65049400   -4.23426428
 C                  2.71841547    6.95043683   -3.05837502
 H                  2.77032097    6.15218205   -3.80332822
 H                  2.40831989    7.87573590   -3.55298116
 S                  4.41999545    7.20838426   -2.34579821
 H                  5.03635983    7.51684237   -3.51038539
 C                 -0.13339546   -0.00242696   -1.93782970
 O                 -0.06888715   -0.02677757   -3.09042933

-C -H -N -S -O 0
6-311+G(d,p)
****
-Fe -Cu 0
LanL2DZ
****

-Fe -Cu
LanL2DZ



