| 9:52:49 PM PDT - Tue, Mar 29th 2016 |
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Dear Edoapara, thanx for your reply . Here i am posting my full input:
echo
start zno_h2o
title "zno_h2o"
charge 0
memory total 1000 heap 300 stack 300 global 400 mb
geometry units angstroms print xyz noautosym noautoz nocenter
O 2.59996 0.79010 1.47361
Zn -0.30698 -1.40619 2.57891
Zn 0.03219 2.93293 -0.34570
O -2.88129 0.77213 0.81150
Zn 1.08475 1.47644 2.31622
O -0.36900 0.39876 3.04303
O -0.18901 2.70111 1.49126
Zn -1.61476 1.46766 1.99016
Zn 2.51498 -1.11649 1.07270
O 1.20262 -2.27975 1.70649
Zn 2.69100 1.13361 -0.44391
O -1.55971 -2.28887 1.37284
O 1.55971 2.28887 -1.37284
Zn -2.69100 -1.13361 0.44391
O -1.20262 2.27975 -1.70649
Zn -2.51498 1.11649 -1.07270
O 2.88129 -0.77213 -0.81150
Zn -0.03219 -2.93293 0.34570
Zn 0.30698 1.40619 -2.57891
O -2.59996 -0.79010 -1.47361
Zn 1.61476 -1.46766 -1.99016
O 0.18901 -2.70111 -1.49126
O 0.36900 -0.39876 -3.04303
Zn -1.08475 -1.47644 -2.31622
N -1.49268 6.18028 -2.22058
C -0.63517 7.00360 -1.36602
C 0.38099 6.13061 -0.60188
C -1.49675 7.80287 -0.35219
C -2.43826 8.80782 -1.03260
C -3.36365 9.53133 -0.03932
C -4.30298 10.53793 -0.71979
N -5.16888 11.19509 0.26108
O 0.15230 4.90862 -0.42595
H -1.74683 5.31543 -1.74640
H -1.07902 5.97108 -3.12431
H -0.10648 7.71489 -2.01244
H -0.84351 8.32378 0.36277
H -2.08342 7.07798 0.22994
H -3.03080 8.26609 -1.77948
H -1.83909 9.55074 -1.58395
H -2.75711 10.06029 0.71425
H -3.97724 8.80539 0.50957
H -4.94672 10.00227 -1.42912
H -3.69391 11.24288 -1.32162
H -5.96335 11.69221 -0.12158
H -4.68218 11.73413 0.96809
N 5.24700 11.87603 -2.15394
C 5.91969 11.22640 -1.03787
C 7.44018 11.27351 -1.16682
O 8.06879 10.91682 0.00867
C 5.45467 9.75273 -0.88682
C 3.95803 9.64654 -0.55737
C 3.45960 8.19151 -0.51599
C 1.96694 8.09791 -0.15642
N 1.51221 6.70632 -0.08528
O 8.06927 11.57026 -2.18573
H 5.55750 11.53931 -3.06055
H 5.26252 12.88931 -2.12044
H 5.65801 11.75865 -0.11528
H 9.04474 10.93170 -0.10362
H 6.05381 9.27049 -0.10511
H 5.66681 9.22523 -1.82888
H 3.39692 10.21989 -1.30503
H 3.76916 10.12628 0.41550
H 4.04495 7.61902 0.22003
H 3.62126 7.70878 -1.48941
H 1.37733 8.62806 -0.90856
H 1.78792 8.60608 0.80349
H 2.08919 6.06386 0.44656
end
basis
Zn library 6-31g
O library 6-31g
H library 6-31g
C library 6-31g
N library 6-31g
O library 6-31g
end
dft
mult 1
xc b3lyp
convergence energy 1e-6
maxiter 500
semidirect memsize 0 filesize 10000
end
driver
maxiter 1000
xyz test
end
task dft optimize
thank you
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