%mem=100GB
%nprocshared=28
%chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF4-TS-2e-Cx2-t4.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Connectivity

Ni(II)(dtbbpy)(Ph)(Cl)(THF)4(K3PO4)

0 3
 Ni                -1.10403785    2.00773500   -0.93587222
 C                 -2.59557989    0.74015269    1.28205617
 C                 -3.82959801    0.50288656   -0.65934809
 C                 -3.48660314   -0.07549034    1.98197981
 C                 -4.73980355   -0.35212235   -0.03492516
 H                 -3.92853273    0.76411013   -1.70887608
 C                 -4.57555871   -0.66992923    1.31961536
 H                 -3.32214232   -0.26620831    3.03553789
 H                 -5.55701385   -0.75893567   -0.61654077
 C                 -1.35677754    1.30221013    1.88107660
 C                 -0.78381845    0.78380924    3.04019486
 C                  0.45173104    1.26797395    3.50102223
 H                 -1.26954496   -0.03473086    3.55782581
 C                  0.37047350    2.81716583    1.64857035
 C                  1.00695090    2.34166439    2.79538902
 H                  0.80445687    3.61656096    1.06341278
 H                  1.94423904    2.79319172    3.09512031
 C                 -2.16893264    3.59939701   -1.53859091
 C                 -2.87777271    4.40422122   -0.62175326
 C                 -2.29632721    3.97508148   -2.89307145
 C                 -3.64486491    5.50905235   -1.01222734
 C                 -3.06316644    5.07038060   -3.30811758
 C                 -3.74132415    5.84813225   -2.36471883
 H                 -4.16794766    6.10475004   -0.26491013
 H                 -3.13087253    5.32066483   -4.36615038
 N                 -2.77528331    1.01622451   -0.02656959
 N                 -0.75772975    2.28536642    1.17068078
 H                 -1.76938791    3.39640355   -3.65242391
 H                 -4.33601299    6.70325295   -2.67863278
 H                 -2.82707877    4.16507329    0.44235557
 C                 -5.48733730   -1.64369593    2.07068056
 C                  1.14272981    0.59683372    4.68941607
 C                 -4.63374879   -2.83906271    2.55438392
 H                 -4.19111580   -3.37580898    1.70712351
 H                 -3.82545131   -2.51741368    3.22086698
 H                 -5.26325187   -3.54366625    3.11070765
 C                 -6.11278602   -0.92659374    3.28577096
 H                 -5.35108188   -0.56383585    3.98410086
 H                 -6.71721889   -0.06982568    2.96697643
 H                 -6.76355994   -1.61984929    3.83078975
 C                 -6.61678052   -2.18130251    1.17884832
 H                 -7.26340384   -1.37656054    0.81165710
 H                 -6.22543769   -2.73166545    0.31571987
 H                 -7.23936437   -2.87157467    1.75806619
 C                  2.53173085    1.19766418    4.95533875
 H                  3.17946842    1.09441272    4.07846643
 H                  2.47374875    2.25837840    5.22496858
 H                  3.00389579    0.66885763    5.79035880
 C                  1.31640310   -0.90594231    4.37338479
 H                  0.35450412   -1.41220517    4.24112679
 H                  1.90189951   -1.05235673    3.45988389
 H                  1.84304728   -1.40082041    5.19760263
 C                  0.26685876    0.76243606    5.94851157
 H                  0.13063051    1.82148588    6.19587494
 H                 -0.72402107    0.31506665    5.81301113
 H                  0.74473599    0.27018195    6.80341138
 P                  0.02000725   -0.34003255   -2.11554693
 O                 -0.19659956    0.13840741   -0.61986447
 O                 -0.81690081   -1.60246933   -2.40216148
 O                 -0.53546707    0.95765891   -2.94170565
 O                  1.51801223   -0.55008294   -2.40576907
 O                  2.00412875    2.45322739   -0.84919693
 C                  1.08216725    2.87030374   -1.91053932
 C                  1.01198799    4.38131558   -1.68955784
 C                  2.45531644    4.76669716   -1.27943923
 C                  3.04497658    3.43216835   -0.75992723
 H                  1.64005174    2.72453511   -2.86298999
 H                  0.30863765    4.63163085   -0.88776696
 H                  0.67365653    4.91132108   -2.58634278
 H                  2.48026908    5.55168610   -0.51494095
 H                  3.02688786    5.12666666   -2.14158739
 H                  3.37106681    3.48379231    0.28711329
 H                  3.90689856    3.11803614   -1.37081740
 H                  0.10615864    1.80649529   -2.53072391
 K                 -1.28176593   -2.12631976    0.22568766
 K                  2.28763045   -0.01561126    0.14905571
 Cl                 1.57695510   -3.15671937    0.66394156
 K                  1.51838160   -3.14246726   -2.45822714
 O                 -2.88814236   -4.18918563   -0.36333279
 C                 -3.72714512   -3.93025754   -1.50338014
 C                 -2.05722674   -5.32620907   -0.68403247
 C                 -2.82396968   -4.20343299   -2.70194461
 H                 -4.59966103   -4.60079506   -1.48355545
 H                 -4.07258492   -2.89553598   -1.42981700
 C                 -2.02131474   -5.43295957   -2.22663405
 H                 -1.07185833   -5.14818355   -0.23930832
 H                 -2.48214507   -6.22710047   -0.22409259
 H                 -2.16721808   -3.34194508   -2.85831108
 H                 -3.38950600   -4.39734886   -3.61840432
 H                 -0.99675002   -5.43535436   -2.61342019
 H                 -2.49682682   -6.36293387   -2.55336411
 O                  4.20657351   -2.76350066   -2.65830418
 C                  4.56605664   -1.76613911   -3.63050033
 C                  4.84179880   -2.42716412   -1.40405182
 C                  4.69314486   -0.47380956   -2.83191248
 H                  5.51545063   -2.04234838   -4.11484757
 H                  3.77802633   -1.74032736   -4.38896602
 C                  5.35468801   -0.97618650   -1.53564052
 H                  4.09227771   -2.55401560   -0.61587682
 H                  5.66027676   -3.13247048   -1.21317213
 H                  3.68884709   -0.08220908   -2.64602459
 H                  5.29257742    0.28339717   -3.34685741
 H                  5.10498469   -0.36881155   -0.66107718
 H                  6.44545642   -0.96787047   -1.63312921
 O                  4.28121806    0.14446527    1.92033591
 C                  4.74765751   -1.04036478    2.58543890
 C                  5.36119012    1.09050325    1.97594035
 C                  6.19883034   -1.19692186    2.12417036
 H                  4.68505626   -0.89843719    3.67409328
 H                  4.08972176   -1.86308173    2.29531923
 C                  6.66303309    0.26417739    1.89142173
 H                  5.22459554    1.79055809    1.14757706
 H                  5.30473971    1.64805310    2.92125512
 H                  6.23524086   -1.76601395    1.19077709
 H                  6.80787113   -1.72150854    2.86576614
 H                  7.14119258    0.37451167    0.91437786
 H                  7.37723336    0.59122260    2.65231731

 1 18 1.0 26 1.0 27 1.0 58 1.0 63 0.5 60 0.5
 2 4 1.5 10 1.0 26 1.5 75 1.0
 3 5 1.5 6 1.0 26 1.5
 4 7 1.5 8 1.0
 5 7 1.5 9 1.0
 6
 7 31 1.0
 8
 9
 10 11 1.5 27 1.5
 11 12 1.5 13 1.0
 12 15 1.5 32 1.0
 13
 14 15 1.5 16 1.0 27 1.5
 15 17 1.0
 16
 17
 18 19 1.5 20 1.5
 19 21 1.5 30 1.0
 20 22 1.5 28 1.0
 21 23 1.5 24 1.0
 22 23 1.5 25 1.0
 23 29 1.0
 24
 25
 26
 27
 28
 29
 30
 31 33 1.0 37 1.0 41 1.0
 32 45 1.0 49 1.0 53 1.0
 33 34 1.0 35 1.0 36 1.0
 34
 35
 36
 37 38 1.0 39 1.0 40 1.0
 38
 39
 40
 41 42 1.0 43 1.0 44 1.0
 42
 43
 44
 45 46 1.0 47 1.0 48 1.0
 46
 47
 48
 49 50 1.0 51 1.0 52 1.0
 50
 51
 52
 53 54 1.0 55 1.0 56 1.0
 54
 55
 56
 57 58 1.0 59 1.0 60 1.0 61 1.0 75 1.0 76 1.0 78 1.0
 58 75 1.0 76 1.0
 59 75 1.0 78 1.0
 60 74 0.1
 61 76 1.0 78 1.0
 62 63 1.0 66 1.0 76 1.0
 63 64 1.0 67 1.0 74 0.5
 64 65 1.0 68 1.0 69 1.0
 65 66 1.0 70 1.0 71 1.0
 66 72 1.0 73 1.0
 67
 68
 69
 70
 71
 72
 73
 74
 75 76 1.0 77 1.0 78 1.0 79 1.0
 76 77 1.0 78 1.0 105 1.0
 77 78 1.0
 78 92 1.0
 79 80 1.0 81 1.0
 80 82 1.0 83 1.0 84 1.0
 81 85 1.0 86 1.0 87 1.0
 82 85 1.0 88 1.0 89 1.0
 83
 84
 85 90 1.0 91 1.0
 86
 87
 88
 89
 90
 91
 92 93 1.0 94 1.0
 93 95 1.0 96 1.0 97 1.0
 94 98 1.0 99 1.0 100 1.0
 95 98 1.0 101 1.0 102 1.0
 96
 97
 98 103 1.0 104 1.0
 99
 100
 101
 102
 103
 104
 105 106 1.0 107 1.0
 106 108 1.0 109 1.0 110 1.0
 107 111 1.0 112 1.0 113 1.0
 108 111 1.0 114 1.0 115 1.0
 109
 110
 111 116 1.0 117 1.0
 112
 113
 114
 115
 116
 117

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

Ni 0
SDD


