CCL: I can't open the output gaussian in chemcraft to see the orbital
- From: "Siti Khodijah"
<khodijahdanemak-.-gmail.com>
- Subject: CCL: I can't open the output gaussian in chemcraft to see
the orbital
- Date: Tue, 19 Feb 2019 22:23:08 -0500
Sent to CCL by: "Siti Khodijah" [khodijahdanemak:_:gmail.com]
I made an input in avogadro and I used gauusian to calculate the electron
density and things, then as a result I could open it through chemcraft
but to see the orbital's stuff in chemcraft's tools it could'n open. this
is the input:
%mem=8gb
%nproc=2
#n B3LYP/6-31G(d,p) Opt freq gfprint pop=full iop(6/7=3)
isofraxfe
0 1
C -4.31342 4.05922 -0.00000
C -5.50866 3.34330 0.00000
C -5.44984 1.90993 0.00000
C -4.19960 1.24771 0.00000
C -3.07617 3.42549 -0.00000
H -4.35314 5.14266 -0.00000
C -2.98819 2.00891 -0.00000
O -1.73021 1.45765 -0.00000
C -0.60797 2.18940 -0.00000
C -1.83432 4.25668 -0.00000
C -0.63211 3.67068 -0.00000
H -1.90059 5.34036 -0.00000
H 0.28383 4.25139 0.00000
O 0.43197 1.26237 -0.00000
O -6.64232 4.10620 0.00000
O -6.54644 1.11501 0.00000
H -7.46436 1.38480 0.00000
C -7.97204 3.75604 0.00000
H -8.57801 4.68542 -0.00000
H -8.22789 3.20031 0.92640
H -8.22789 3.20031 -0.92640
O -4.24841 -0.11349 0.00000
C -3.20005 -0.99279 -0.00000
H -3.59498 -2.02799 -0.00000
H -2.61167 -0.86181 0.93213
H -2.61167 -0.86181 -0.93213
Fe -0.89132 -0.21019 -0.00000