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

Optimization thiophanate CONF150 water

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S    0.8547696515   3.0089429412  -0.3602441443
S   -1.0102387172  -2.9028677061  -0.5095240096
O    1.6841013501  -0.0191230670  -1.2311562883
O    2.7335607814  -1.2694607296   1.8904412116
O    0.6902551866   0.0556147706  -3.2380167381
O    0.9918742299   0.0979441998   2.2603552614
N   -1.4543526611   1.9301207965   0.2698837374
N   -1.2358951179  -0.7241699457   1.0288824029
N   -0.3948357151   0.8393016911  -1.4128365739
N    0.7528285748  -1.8785555442   1.1240645011
C   -2.5743215640   1.0856885155   0.1953851526
C   -2.4682620465  -0.2704443277   0.5313305227
C   -3.8170414880   1.5993097229  -0.1590120026
C   -3.5863643804  -1.0914014809   0.4677817358
C   -4.9335397571   0.7796852468  -0.2107925363
C   -4.8138841539  -0.5702874165   0.0881349720
C   -0.3447377978   1.8105350221  -0.5378608190
C   -0.5181589841  -1.7568337905   0.5876430252
C    0.6660358690   0.3197827995  -2.0420599243
C    1.4667496076  -0.9185933093   1.7970591101
C    2.8435133473  -0.6234040477  -1.8047516857
C    3.6468738159  -0.3250966430   2.4885918462
C    3.7867332860   0.3933087667  -2.4091261862
C    4.0527386512   0.7594869803   1.5187228695
H   -3.8999325986   2.6503422831  -0.4063244881
H   -3.5000397610  -2.1334346896   0.7394526318
H   -1.5965513320   2.8427106982   0.6745584760
H   -0.7332359408  -0.0526827845   1.6060164461
H   -5.8923651825   1.1944344566  -0.4922007562
H   -5.6797422748  -1.2174134177   0.0478240506
H    1.2780308654  -2.6614302425   0.7564955581
H    2.5621642821  -1.3813772387  -2.5379902867
H    3.3276577438  -1.1400936597  -0.9765067834
H    4.5047458690  -0.9297068721   2.7745349105
H    3.2115850395   0.0881762810   3.3985113905
H    4.6951211347  -0.1111552118  -2.7402106331
H    3.3530635058   0.8948795060  -3.2738703708
H    4.0748446271   1.1520866151  -1.6806890875
H    4.7698293449   1.4162127551   2.0120438185
H    4.5402074711   0.3422626275   0.6374751593
H    3.2104569662   1.3729317930   1.1959509493

--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 thiophanate CONF150 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 thiophanate CONF150 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 thiophanate CONF150 water

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