%mem=3000MB
%nprocshared=4
#p opt=maxstep=5 freq=noraman b3lyp/genecp scrf=(smd,solvent=dichloromethane)
empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym)

ch3nhcho-i_6311+Gd_ch2cl2

-1 1
 N                  3.38567400   -0.86911800   -0.00060700
 H                  3.59198700   -1.85776400   -0.00629000
 C                  4.41959600   -0.01206400   -0.00341300
 O                  4.32281200    1.21287300    0.00054200
 H                  5.39935200   -0.52059600   -0.00900300
 C                  1.99206400   -0.43680900    0.00575400
 H                  1.35383200   -1.31794500    0.01152800
 H                  1.77292200    0.16375800    0.89085600
 H                  1.76284400    0.15934200   -0.87986500
 I                 -2.08741700    0.04617500   -0.00040300

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308                 1.0
D   1   1.00
      0.2940                 1.0
****

I     0
I-ECP     3     46
f potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-f potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-f potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-f potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657

