This is a slightly modified input that works with NWChem 6.6
echo
start molecule
title "title"
charge 1
memory stack 1000 mb heap 200 mb global 250 mb noverify
geometry units angstroms print xyz
Fe 0.04271300 -0.52407900 -0.66212000
P -0.63614400 1.74142500 -0.80217100
P 2.32995600 -0.53473000 -0.44441600
P -1.99499800 -1.45633700 -0.20573700
N 0.08413500 -0.73254000 -2.56212000
C -0.94651400 -2.03398500 1.15938000
C 2.91169500 -2.26346500 0.01373300
H 2.03402600 -2.68644100 0.52539800
C 0.06906000 -1.13058000 1.58947900
C 2.69140300 0.62294800 0.91881100
C -1.66960300 2.12399100 -2.32578900
H -0.96643500 2.00323900 -3.16904800
C -1.19241100 1.27695200 1.70257700
C 1.75411800 2.04757700 2.62599300
H 0.89167800 2.42495300 3.18327300
C -2.38035200 -2.99612400 -1.20029300
H -3.14069700 -3.56793600 -0.63839400
B 0.11881300 0.45956800 1.33874900
C 0.98000400 -1.62159300 2.56607500
H 1.77410700 -0.96604800 2.92742600
C 0.84447500 -2.87771200 3.13822200
H 1.52567900 -3.18903900 3.93150800
C 3.97456400 1.07234700 1.25555100
H 4.85304000 0.67708100 0.74433500
C -0.17425100 -3.73862500 2.70903300
H -0.29273400 -4.72219800 3.16501600
C 4.14349600 2.02311600 2.26386100
H 5.14424300 2.37383300 2.51810100
C 3.02960800 2.51708400 2.94314500
H 3.15791200 3.26218700 3.72958100
C 3.31977900 -0.09967300 -1.95861600
H 3.01580100 -0.90374800 -2.65040100
C -1.85720000 1.31145500 2.93455300
H -1.46919600 0.73710500 3.78120300
C -1.72024300 2.02419300 0.63365300
C 0.62674600 3.16081500 -0.76802600
H 1.54853300 2.64374600 -0.45937200
C -3.61816700 -0.89158000 0.57354000
H -3.47434800 0.18267500 0.75823900
C -2.88319400 2.78608500 0.77757600
H -3.29200600 3.36700600 -0.04921900
C -3.03341200 2.05201600 3.08226000
H -3.55882900 2.05620300 4.03862100
C -2.95152800 -2.63048100 -2.57181100
H -3.23238700 -3.54378800 -3.11360400
H -2.18963500 -2.12183100 -3.18027900
H -3.83746900 -1.98840700 -2.53738800
C -3.54534200 2.78432400 2.00847400
H -4.46406500 3.35933000 2.12978100
C -1.13997900 -3.86445700 -1.41787400
H -1.40231800 -4.71654800 -2.06061500
H -0.71085600 -4.27471500 -0.49882800
H -0.34519700 -3.30855600 -1.93463600
C -2.22104300 3.56218200 -2.36847000
H -2.04918600 4.02331800 -3.34941100
H -1.78820800 4.23187900 -1.61723700
H -3.30648000 3.56165800 -2.20550900
C 2.85350900 1.22063600 -2.54571200
H 3.30581700 1.39294800 -3.53257500
H 3.13620600 2.06894800 -1.90566200
H 1.76153700 1.24310600 -2.66253500
C -1.04237500 -3.32637800 1.70902500
H -1.83621200 -3.99843700 1.37706700
C 0.90377200 3.83691000 -2.11338500
H 1.87869400 4.34229300 -2.06836500
H 0.16305500 4.60961700 -2.34845600
H 0.94458900 3.14993100 -2.96726600
C -2.81561400 1.13386400 -2.49406200
H -3.40151600 1.37053000 -3.39349000
H -3.49977500 1.19930300 -1.63388400
H -2.48872500 0.08864600 -2.57271300
C 3.15119300 -3.12031300 -1.22668100
H 3.25974500 -4.17226100 -0.92838600
H 4.07279500 -2.84467100 -1.75741700
H 2.32068200 -3.06004800 -1.94414000
C 0.32087200 4.21305100 0.29347700
H 1.15702400 4.92402900 0.35736600
H 0.17512000 3.78078500 1.29017000
H -0.58347600 4.79165500 0.05425900
C 4.07564700 -2.31129200 0.99524000
H 4.26651300 -3.35322100 1.28988900
H 3.87309500 -1.74132400 1.91162700
H 5.01053500 -1.92459500 0.56686300
C -4.82963500 -1.07048000 -0.33434200
H -5.71805200 -0.66966200 0.17272100
H -5.03497200 -2.12939900 -0.54599300
H -4.74355000 -0.54498600 -1.29268000
C 4.84035400 -0.12647600 -1.83487500
H 5.29085800 -0.10834700 -2.83737900
H 5.22481600 -1.01872000 -1.32701300
H 5.21841200 0.75750900 -1.30586000
C -3.86026400 -1.57662100 1.91493400
H -4.79115200 -1.19285800 2.35579900
H -3.05281100 -1.39079000 2.63345200
H -3.97838600 -2.66576900 1.80876800
C 1.54941400 1.09282500 1.61815900
N 0.68929900 -1.60449200 -3.25077100
H 0.53399200 -1.45305000 -4.25802300
H -0.44217000 -0.02927500 -3.10910100
end
basis spherical
iron library def2-TZVP
carbon library def2-SVP
nitrogen library def2-SVP
boron library def2-SVP
phosphorus library def2-SVP
hydrogen library def2-SVP
end
dft
iterations 100
xc m06-l
mult 2
grid fine
convergence lshift 0.18 energy 1d-8
end
driver
clear
maxiter 99
end
set quickguess t
task dft optimize
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