%mem=8800MB
%nprocshared=16
#p opt=modredundant b3lyp/cc-pvtz SCRF=(PCM,read) nosymm empiricaldispersion=gd3bj

Second ts NitroFurantoin second trial

0 1
C         -7.94090        1.18520        1.64160
C         -9.34960        0.12350        0.13760
C         -7.98300        0.23940       -0.52860
H         -7.61760       -0.73630       -0.84410
H         -8.07710        0.90880       -1.38540
N         -9.21310        0.68210        1.38820
H         -9.97560        0.81020        2.03290
O        -10.34340       -0.36840       -0.33110
O         -7.55840        1.76450        2.62400
N         -7.18200        0.81600        0.53900
N         -5.91900        1.32300        0.34000
H         -5.83000        2.32100        0.46600
H         -4.72900        0.64200       -2.70300
H         -6.06300       -0.12100       -2.19100
Cl        -6.79400       -1.70800       -1.82700
O         -3.47800        2.50400       -0.15400
C         -2.14900        2.71900       -0.20000
C         -1.45400        1.57700       -0.45000
H         -0.38700        1.48500       -0.53000
C         -3.64800        1.17100       -0.38000
C         -2.44000        0.56100       -0.56900
H         -2.28100       -0.48500       -0.76100
C         -5.00700        0.65700       -0.38900
H         -5.10800       -0.42100       -0.37500
O         -5.50000        0.77700       -2.13500
N         -1.69700        4.06200        0.02400
O         -2.53900        4.91400        0.25600
O         -0.48700        4.23500       -0.03800

B 23 25 F

Eps=2.350









