%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization Thiocyclam CONF1 water

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S   -1.0227924507   1.6016663391   0.2773775166
S   -1.0232577043  -1.6012125259   0.2774943315
S   -2.2851155761   0.0003920122  -0.0451809600
N    1.7678899971  -0.0001001912   0.3727557874
C    1.0101986506  -0.0000653630  -0.8681449439
C    0.1655201757   1.2633973692  -1.0577544198
C    0.1651359914  -1.2632834260  -1.0576618979
C    2.5941886498  -1.1863897826   0.4929262532
C    2.5949427700   1.1857148423   0.4924458185
H    1.6977538741  -0.0002022426  -1.7360644684
H    0.7906104842   2.1538417247  -1.1298732842
H   -0.3803474266   1.1911956166  -1.9996924836
H   -0.3806953488  -1.1909733060  -1.9996129548
H    0.7899744492  -2.1539083875  -1.1297335666
H    1.9917583773  -2.0848335199   0.6221240794
H    3.2174478100  -1.1023890627   1.3828181777
H    3.2629516888  -1.3465040839  -0.3662384972
H    3.2638239199   1.3450142965  -0.3667769870
H    3.2181226139   1.1017139979   1.3823931613
H    1.9930825806   2.0846005767   0.6212175514

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction Thiocyclam CONF1 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum Thiocyclam CONF1 water

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--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point Thiocyclam CONF1 water

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