Hello
I am trying to optimise an organic molecule with -2 charge with mixed basis set. Can anybody help in checking my input file?
Thanks
%chk=ReN_SDTC1_2.chk
opt bvp86/gen pop=npa
Title Card Required
-2 1
Re 3.87700000 7.01300000 28.45000000
N 3.42400000 6.72000000 26.88900000
S 3.06100000 5.24600000 29.71000000
S 5.17700000 9.11400000 28.42100000
S 5.76200000 5.58300000 28.90700000
S 2.47600000 8.77700000 29.22400000
S 6.15600000 2.39300000 29.53300000
S 2.08200000 11.96700000 28.59800000
O 7.26400000 3.12300000 30.03900000
O 0.97400000 11.23600000 28.09300000
O 6.27100000 1.95000000 28.16500000
O 1.96700000 12.41000000 29.96700000
C 4.59500000 4.41300000 29.48300000
C 3.64300000 9.94700000 28.64800000
N 4.73300000 3.17300000 29.77300000
N 3.50500000 11.18600000 28.35900000
C 5.90900000 0.97800000 30.58200000
C 2.32900000 13.38200000 27.54900000
C 5.77100000 0.00700000 32.72200000
C 2.46700000 14.35200000 25.40900000
H 5.77500000 0.08300000 33.66900000
H 2.46300000 14.27600000 24.46200000
C 5.95800000 1.13600000 31.92400000
C 2.28000000 13.22400000 26.20800000
H 6.11400000 1.99000000 32.31000000
H 2.12400000 12.37000000 25.82100000
C 5.69500000 -0.23000000 29.96800000
C 2.54300000 14.58900000 28.16400000
C 5.57700000 -1.24100000 32.11100000
C 2.66100000 15.60000000 26.02000000
H 5.66300000 -0.29100000 29.02000000
C 5.52500000 -1.35800000 30.75400000
C 2.71300000 15.71800000 27.37800000
H 2.57400000 14.65100000 29.11100000
H 5.47900000 -2.01500000 32.65200000
H 2.75900000 16.37500000 25.48000000
H 5.37500000 -2.20500000 30.35100000
H 2.86300000 16.56500000 27.78000000
C H N O S 0
D95*
Re 0
LANL2DZ
Re 0
LANL2DZ