%mem=104GB
%NProcShared=24
%chk=BS1-Ni_0_dtbbpy_PhTHF.chk
#P B3LYP/GenECP SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Stable=Opt

Geom Opt

0 1
Ni    1.4250166028    0.6014595082    0.0750186097
C    -1.293613127    1.3757519005    0.0782041179
C    0.0408685133    3.2623717192    -0.1109122674
C    -2.4419911438    2.158011773    0.0187147287
C    -1.0685584566    4.1001313651    -0.163578657
H    1.0486213962    3.6618050804    -0.1650064166
C    -2.3551300329    3.553674788    -0.1016755404
H    -3.4137633507    1.6835833747    0.0640571944
H    -0.9090795481    5.1664770232    -0.2567357259
C    -1.3053177538    -0.1004405409    0.2215245289
C    -2.4657045856    -0.8551167121    0.3539746641
C    -2.4024027386    -2.2512410143    0.4863679417
H    -3.4277906655    -0.3590647877    0.3597574216
C    -0.0008510176    -2.0168126952    0.3487923294
C    -1.1267938422    -2.8243770907    0.4809010217
H    0.9971980487    -2.4442556504    0.3366246231
H    -0.9863099077    -3.8932488246    0.5767651454
C    3.5076292461    -0.6399144085    -0.1276983944
C    3.3795073247    0.6186306319    -0.771046268
C    3.6574554266    -0.6757871081    1.2682479879
C    3.4097341702    1.8081212881    -0.0061411891
C    3.706283014    0.5052357248    2.0203958095
C    3.5754131929    1.745367381    1.3889420737
H    3.3344564851    2.7683566504    -0.5062942506
H    3.8303446189    0.4531443883    3.0974272187
N    -0.0584610912    1.933064192    0.0069342959
N    -0.0799967956    -0.6850492584    0.2220746394
H    3.7199206266    -1.6393059024    1.7612480486
H    3.5949956749    2.6620762403    1.9699337088
H    3.3348363136    0.6680898654    -1.8555096391
C    -3.6293862979    4.398164142    -0.15559995
C    -3.6888608003    -3.066630917    0.6252633817
C    -4.4788999361    3.9502032041    -1.3646089577
H    -3.9310536144    4.0918269239    -2.3032017613
H    -4.7673319698    2.8963504897    -1.2946622608
H    -5.397101245    4.5465000648    -1.412165596
C    -4.4288251947    4.1796028686    1.1477126359
H    -4.7183742542    3.1316807252    1.2791932247
H    -3.8430590673    4.4835090592    2.0227105159
H    -5.345039599    4.7803832777    1.1248037589
C    -3.3230688316    5.8965889164    -0.2986946905
H    -2.7423792058    6.2763424185    0.5495436495
H    -2.7708316512    6.1127497923    -1.2202304381
H    -4.2631117852    6.4570505598    -0.3348758103
C    -4.5636229888    -2.8390017081    -0.6269854083
H    -4.8407160802    -1.7864440623    -0.7480145924
H    -4.0399331959    -3.1597746008    -1.534730808
H    -5.4882520374    -3.4212125595    -0.5430651645
C    -4.4502295557    -2.5915449957    1.8816982836
H    -3.848356728    -2.7415209593    2.785230311
H    -4.715694612    -1.530838529    1.8224360634
H    -5.3782523256    -3.1640755679    1.9908606827
C    -3.4069745877    -4.5708740374    0.7597227688
H    -2.8854932995    -4.9670423687    -0.118946195
H    -2.8053901909    -4.7944046488    1.6479521879
H    -4.3550674069    -5.1104284296    0.855513693
C    3.5381566013    -1.9040925828    -0.9658862055
O    3.0964725408    -3.0259125127    -0.1900014026
C    4.1546322842    -3.994848228    -0.0577833549
C    5.4423405494    -3.2412506538    -0.3752516327
C    4.9621205403    -2.2616345793    -1.452424988
H    2.8566087437    -1.7779858785    -1.8146726807
H    4.1146503197    -4.4001564628    0.957705951
H    3.9866501854    -4.8147462126    -0.7702429904
H    5.797834861    -2.699569624    0.5082809846
H    6.2419572997    -3.9013967524    -0.7220943991
H    5.5991365212    -1.3803320561    -1.5616847872
H    4.89857096    -2.7639329533    -2.4235488722

C H N O 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD

--link1--
%mem=90GB
%nprocshared=24
%chk=BS1-Ni_0_dtbbpy_PhTHF.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

Opt 

0 1

H C N O 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


