%mem=16000MB
%nprocshared=12
#p opt=(ts,calcfc,noeigentest,maxstep=4) freq b3lyp/genecp scrf=(smd,solvent=water) empiricaldispersion=gd3

ch3nc5h5-br-ts_6311+Gd_frozen_new

0 1
 C	 0.988363000	-0.017038000	 0.595619000
 H	 1.204411000	 0.157445000	-0.442802000
 H	 0.742354000	 0.813079000	 1.233718000
 H	 0.824901000	-1.022368000	 0.941162000
 Br	 3.322333000	-0.012359000	 1.237891000
 N	-1.132857000	-0.014078000	 0.012170000
 C	-1.713161000	-1.133464000	-0.434941000
 C	-1.838849000	 1.121968000	 0.037646000
 C	-3.032843000	-1.162549000	-0.875009000
 H	-1.097050000	-2.027151000	-0.438092000
 C	-3.163593000	 1.184323000	-0.383262000
 H	-1.321747000	 2.002211000	 0.406635000
 C	-3.771024000	 0.019320000	-0.848127000
 H	-3.465419000	-2.090715000	-1.229439000
 H	-3.700372000	 2.124890000	-0.345553000
 H	-4.801879000	 0.032399000	-1.184179000

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
Br     0
S   2   1.00
1.1590000             -3.0378769
0.7107000              3.3703735
S   1   1.00
0.1905000              1.0000000
P   2   1.00
2.6910000             -0.1189800
0.4446000              1.0424471
P   1   1.00
0.1377000              1.0000000
P   1   1.00
0.0376                 1.0
D   1   1.00
0.4340                 1.0
****

BR     0
BR-ECP     3     28
f potential
4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-f potential
4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-f potential
5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-f potential
5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270


