%mem=104GB
%nProcShared=24
#P B3LYP/Gen OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

dtbbpy Optimization

0 1
 C                  0.00000000    0.00000000    0.00000000
 C                  0.00000000    0.00000000    2.31243271
 C                  1.39243127    0.00000000   -0.02044972
 C                  1.39092924   -0.00229135    2.36157521
 H                 -0.59273216   -0.00452023    3.21978281
 C                  2.12746557   -0.00336523    1.17323167
 H                  1.91403838   -0.00487528   -0.96834046
 H                  1.87466860   -0.00644293    3.32979613
 C                 -0.83168904   -0.00196090   -1.22585369
 C                 -0.29119162    0.06535970   -2.50731967
 C                 -1.11792736    0.08151496   -3.63883601
 H                  0.78251222    0.10878655   -2.63003003
 C                 -2.96909326   -0.03755809   -2.09748838
 C                 -2.49502881    0.03398060   -3.40393975
 H                 -4.03523820   -0.07143636   -1.90587091
 H                 -3.21226325    0.05020307   -4.21440365
 N                 -0.68535070    0.00108612    1.16558132
 N                 -2.17040314   -0.06353101   -1.02660672
 C                  3.65649946   -0.01289980    1.12961672
 C                 -0.50215155    0.16333926   -5.03654299
 C                  4.12718246   -1.28130684    0.38538290
 H                  3.78444737   -2.18684003    0.89863347
 H                  3.75376692   -1.31330063   -0.64356181
 H                  5.22235026   -1.30410143    0.34608040
 C                  4.14627986    1.24093736    0.37325340
 H                  3.77551016    1.26765353   -0.65686250
 H                  3.81687750    2.15692572    0.87693741
 H                  5.24165511    1.24745119    0.33518862
 C                  4.27273563   -0.01087506    2.53662091
 H                  3.98550800    0.88069220    3.10527051
 H                  3.97745412   -0.89634859    3.11047247
 H                  5.36498979   -0.01630612    2.45535837
 C                  0.46385391   -1.02469722   -5.23573166
 H                  1.28680211   -1.00872287   -4.51348802
 H                 -0.06183745   -1.98059509   -5.13221412
 H                  0.90062024   -0.98151558   -6.24000861
 C                  0.28108580    1.48911167   -5.15502076
 H                 -0.38130584    2.35062851   -5.01287590
 H                  1.08514580    1.55269621   -4.41416319
 H                  0.73340046    1.56612781   -6.15044807
 C                 -1.56970308    0.11929041   -6.14018445
 H                 -2.15066100   -0.80923423   -6.10575381
 H                 -2.26405821    0.96409820   -6.06958421
 H                 -1.08257748    0.17171548   -7.11970637

H C N 0
6-31G*
****


