68
Enthalpy 0K = -3464.502547
Enthalpy 298K = -3464.463313
Free Energy 298K = -3464.570162
Lowest Frequencies = 14.6711 cm-1
Complex 1 (tBuPOCOP)TiCl2 [S = 1/2] 
C   0.00013  1.41387 -0.47182
C  -1.18696  2.16216 -0.65700
C  -1.21745  3.51893 -1.02287
C   0.00017  4.19090 -1.20873
C   1.21777  3.51887 -1.02296
C   1.18723  2.16212 -0.65709
C  -3.65797 -0.80574 -1.09112
C  -3.52405 -2.33564 -0.92862
C  -5.11095 -0.36063 -0.85408
C  -3.22759 -0.38877 -2.51514
C  -3.05877  0.20553  1.80782
C  -3.47070 -1.16581  2.37371
C  -4.20707  1.22670  1.90722
C  -1.84636  0.74494  2.59854
C   3.65926 -0.80560 -1.08980
C   3.52564 -2.33552 -0.92741
C   5.11193 -0.36007 -0.85153
C   3.23002 -0.38876 -2.51422
C   3.05715  0.20574  1.80856
C   3.46849 -1.16569  2.37468
C   4.20526  1.22696  1.90921
C   1.84400  0.74507  2.59818
Cl  0.00143 -1.99544 -2.13928
Cl -0.00119 -2.33579  1.48733
O  -2.43725  1.57211 -0.46720
O   2.43751  1.57197 -0.46736
P  -2.40492 -0.01136  0.05673
P   2.40501 -0.01138  0.05687
Ti  0.00007 -0.78267 -0.22767
H  -2.18404  4.02711 -1.15291
H   0.00018  5.25377 -1.49630
H   2.18437  4.02702 -1.15305
H  -2.49109 -2.68097 -1.13103
H  -4.19706 -2.83685 -1.65667
H  -3.80904 -2.67928  0.08427
H  -5.21909  0.74121 -0.89960
H  -5.75209 -0.79417 -1.65171
H  -5.50783 -0.71755  0.11620
H  -3.37154  0.69652 -2.67919
H  -2.16672 -0.63648 -2.71632
H  -3.84871 -0.94018 -3.25269
H  -2.66367 -1.91709  2.25084
H  -3.67405 -1.06537  3.46143
H  -4.39450 -1.55184  1.89876
H  -3.93438  2.19014  1.43381
H  -4.41692  1.42177  2.98112
H  -5.14395  0.86556  1.44669
H  -1.46009  1.69323  2.17372
H  -1.02305  0.00556  2.61673
H  -2.15033  0.94030  3.64919
H   2.49285 -2.68108 -1.13028
H   4.19910 -2.83653 -1.65518
H   3.81032 -2.67909  0.08558
H   5.21981  0.74179 -0.89705
H   5.75385 -0.79350 -1.64859
H   5.50807 -0.71686  0.11911
H   3.37383  0.69657 -2.67814
H   3.85197 -0.94000 -3.25119
H   2.16941 -0.63676 -2.71634
H   2.66165 -1.91702  2.25075
H   4.39287 -1.55153  1.90071
H   3.67049 -1.06553  3.46268
H   3.93280  2.19048  1.43583
H   5.14257  0.86616  1.44931
H   4.41420  1.42176  2.98333
H   1.45828  1.69352  2.17319
H   2.14693  0.94009  3.64918
H   1.02054  0.00582  2.61536

69
Enthalpy 0K = -3924.811018
Enthalpy 298K = -3924.770792
Free Energy 298K = -3924.878063
Lowest Frequencies = 16.2664 cm-1
Complex 2 (tBuPOCOP)TiCl3 [S = 0]
C  -0.08803  1.36134 -0.42324
C   1.00259  2.23020 -0.21697
C   0.96559  3.61659 -0.45346
C  -0.22173  4.18542 -0.93488
C  -1.35566  3.38313 -1.14440
C  -1.26928  2.01073 -0.86873
C   3.69481 -0.04422 -1.19015
C   4.53326 -1.32862 -1.06110
C   4.61217  1.19786 -1.18076
C   2.91645 -0.05794 -2.52323
C   3.09286 -0.23842  1.89009
C   4.45861  0.44685  2.08831
C   2.08290  0.38228  2.87983
C   3.20262 -1.75549  2.13744
C  -3.83761 -1.10534 -0.70588
C  -3.74627 -1.10857 -2.24667
C  -5.25976 -0.63899 -0.33790
C  -3.57393 -2.53376 -0.17560
C  -2.94102  0.70860  1.66886
C  -1.71070  1.39168  2.31132
C  -4.01205  1.80080  1.45990
C  -3.45097 -0.37995  2.63593
O   2.21836  1.73486  0.24379
O  -2.45839  1.28741 -0.99575
P   2.38480  0.08021  0.17661
P  -2.43023 -0.05598 -0.00988
Cl -0.47947 -0.85167 -2.54530
Cl  1.38990 -2.74223 -0.72490
Cl -0.45278 -1.81780  1.70274
Ti  0.03570 -0.85314 -0.33763
H   1.86453  4.22244 -0.26890
H  -0.26988  5.26663 -1.13619
H  -2.30923  3.80721 -1.49106
H   3.89615 -2.23241 -1.02291
H   5.18918 -1.41118 -1.95401
H   5.19001 -1.31311 -0.16931
H   4.04032  2.13258 -1.33132
H   5.32861  1.09573 -2.02361
H   5.20165  1.29913 -0.25203
H   2.23347  0.81098 -2.61505
H   3.64325 -0.00478 -3.36149
H   2.31779 -0.98002 -2.63928
H   5.25294 -0.00251  1.46241
H   4.41051  1.53415  1.88118
H   4.76286  0.31990  3.14935
H   1.08336 -0.08176  2.78606
H   1.98451  1.47554  2.73572
H   2.44272  0.19867  3.91412
H   2.22423 -2.26026  2.02664
H   3.91795 -2.24471  1.45030
H   3.56244 -1.91835  3.17584
H  -2.79741 -1.53885 -2.61003
H  -4.58044 -1.72925 -2.63815
H  -3.84490 -0.08911 -2.66687
H  -5.46502 -0.65433  0.74792
H  -5.98364 -1.33206 -0.81782
H  -5.46959  0.37692 -0.72613
H  -3.61302 -2.59584  0.92929
H  -4.34491 -3.22121 -0.58338
H  -2.58105 -2.90886 -0.49677
H  -0.86073  0.69751  2.42661
H  -1.36747  2.26843  1.73246
H  -2.00457  1.74616  3.32265
H  -4.97621  1.40790  1.09461
H  -3.66501  2.58103  0.75563
H  -4.20060  2.29084  2.43925
H  -4.37296 -0.87818  2.28224
H  -2.68208 -1.15351  2.82040
H  -3.69056  0.09982  3.60907

133
Enthalpy 0K = -5158.655126
Enthalpy 298K = -5158.581848
Free Energy 298K = -5158.757092
Lowest Frequencies = 11.8753 cm-1
Complex 3 (trans,cis,cis) [S = 0]
C  -3.31746  0.40938 -0.76784
C  -2.26079  1.10188 -1.44744
C  -2.50773  2.03390 -2.47688
C  -3.83017  2.28833 -2.84507
C  -4.89167  1.64203 -2.19691
C  -4.65536  0.71601 -1.15768
C  -3.48528 -0.66803  2.08959
C  -3.82349  0.82167  2.28954
C  -2.50311 -1.11174  3.19292
C  -4.76965 -1.50322  2.17801
C  -2.80167 -2.47833 -0.41248
C  -4.22167 -2.71995 -0.94192
C  -2.37964 -3.59337  0.56288
C  -1.83310 -2.46502 -1.61431
C  -7.78598  1.58429  0.65687
C  -9.21003  2.13875  0.43380
C  -6.80081  2.77578  0.60576
C  -7.69019  0.87948  2.01640
C  -8.15716 -1.12097 -0.87243
C  -9.67741 -0.87915 -0.98105
C  -7.65939 -1.74876 -2.19578
C  -7.85838 -2.07620  0.29059
C   3.31775 -0.40921 -0.76818
C   2.26140 -1.10191 -1.44810
C   2.50877 -2.03313 -2.47815
C   3.83132 -2.28656 -2.84666
C   4.89252 -1.64013 -2.19814
C   4.65580 -0.71497 -1.15824
C   3.48485  0.66563  2.09015
C   2.50249  1.10797  3.19386
C   4.76889  1.50122  2.17939
C   3.82350 -0.82415  2.28871
C   2.80090  2.47810 -0.41041
C   1.83232  2.46531 -1.61227
C   2.37848  3.59221  0.56582
C   4.22078  2.72075 -0.93966
C   8.15679  1.12339 -0.87146
C   7.65861  1.75204 -2.19427
C   7.85767  2.07737  0.29246
C   9.67716  0.88244 -0.98048
C   7.78685 -1.58319  0.65568
C   7.69033 -0.87963  2.01579
C   9.21136 -2.13638  0.43236
C   6.80251 -2.77532  0.60352
Cl  0.44608 -1.72581  1.71550
Cl -0.44655  1.72259  1.71676
O  -0.98861  0.84900 -1.11801
O  -5.72321  0.11458 -0.49436
O   0.98913 -0.85009 -1.11830
O   5.72339 -0.11355 -0.49451
P  -2.59127 -0.78778  0.42422
P  -7.34083  0.57977 -0.88430
P   2.59098  0.78672  0.42476
P   7.34124 -0.57772 -0.88473
Ti  0.00002 -0.00104  0.23021
H  -1.65333  2.52764 -2.96014
H  -4.05020  3.00732 -3.64991
H  -5.92967  1.85073 -2.48799
H  -4.57905  1.16354  1.56010
H  -2.92602  1.46185  2.19177
H  -4.24043  0.96220  3.31012
H  -2.17755 -2.16263  3.07312
H  -1.59640 -0.47912  3.21110
H  -3.01497 -1.02148  4.17547
H  -4.57481 -2.59099  2.11203
H  -5.48488 -1.21861  1.38875
H  -5.25020 -1.31796  3.16338
H  -4.51160 -1.94334 -1.67567
H  -4.25681 -3.70454 -1.45736
H  -4.97868 -2.73298 -0.13939
H  -1.36648 -3.41354  0.97240
H  -2.36427 -4.56177  0.01770
H  -3.08519 -3.70235  1.40947
H  -0.77489 -2.39485 -1.30013
H  -2.04238 -1.62315 -2.30507
H  -1.95768 -3.40967 -2.18607
H  -9.99199  1.36787  0.57196
H  -9.32801  2.57163 -0.58200
H  -9.40829  2.94839  1.16917
H  -5.74911  2.45974  0.74433
H  -6.86475  3.31879 -0.35947
H  -7.04689  3.49335  1.41806
H  -6.70748  0.39452  2.15933
H  -7.82162  1.62009  2.83616
H  -8.47930  0.11163  2.13951
H  -10.12195 -0.58794 -0.00903
H  -9.92350 -0.09324 -1.72647
H  -10.17704 -1.81675 -1.30716
H  -6.56062 -1.88609 -2.19184
H  -7.92252 -1.11753 -3.06917
H  -8.12635 -2.74764 -2.33771
H  -6.77792 -2.29187  0.36723
H  -8.20126 -1.68222  1.26478
H  -8.37757 -3.04471  0.11765
H   1.65462 -2.52707 -2.96165
H   4.05166 -3.00490 -3.65199
H   5.93061 -1.84807 -2.48943
H   1.59596  0.47508  3.21139
H   2.17663  2.15889  3.07508
H   3.01433  1.01689  4.17635
H   5.48412  1.21780  1.38971
H   4.57358  2.58897  2.11467
H   5.24963  1.31506  3.16449
H   4.57910 -1.16522  1.55893
H   4.24052 -0.96551  3.30914
H   2.92619 -1.46448  2.19039
H   2.04192  1.62399 -2.30360
H   1.95656  3.41041 -2.18336
H   0.77415  2.39448 -1.29812
H   3.08397  3.70072  1.41251
H   2.36284  4.56104  0.02139
H   1.36536  3.41178  0.97520
H   4.97772  2.73403 -0.13707
H   4.25530  3.70554 -1.45476
H   4.51130  1.94459 -1.67365
H   7.92249  1.12191 -3.06822
H   8.12467  2.75149 -2.33514
H   6.55972  1.88837 -2.19039
H   8.20098  1.68265  1.26623
H   8.37624  3.04635  0.12035
H   6.77709  2.29230  0.36958
H  10.12194  0.59054 -0.00879
H  10.17628  1.82058 -1.30579
H   9.92356  0.09733 -1.72665
H   6.70704 -0.39597  2.15915
H   8.47853 -0.11096  2.13953
H   7.82267 -1.62079  2.83492
H   9.32995 -2.56798 -0.58392
H   9.99270 -1.36507  0.57166
H   9.41002 -2.94675  1.16682
H   6.86697 -3.31764 -0.36207
H   7.04890 -3.49330  1.41536
H   5.75057 -2.46004  0.74209

133
Enthalpy 0K = -5158.635007
Enthalpy 298K = -5158.561851
Free Energy 298K = -5158.737185
Lowest Frequencies = 7.0129 cm-1
Complex 3 (cis,trans,cis) [S = 0]
C  -3.50403  0.23436  1.13756
C  -2.71777  0.22665  2.33895
C  -3.28117  0.05799  3.61805
C  -4.66348 -0.10931  3.72309
C  -5.46861 -0.11034  2.57698
C  -4.91209  0.06057  1.29018
C  -2.91047 -0.47957 -1.80877
C  -3.42637 -1.82716 -1.27639
C  -1.59458 -0.70189 -2.57971
C  -3.95622  0.10531 -2.76748
C  -2.79448  2.45156 -0.64035
C  -4.23755  2.78596 -1.05005
C  -1.80647  2.93139 -1.72136
C  -2.53091  3.17155  0.70164
C  -7.56562 -1.92424 -0.51293
C  -9.03791 -2.37403 -0.38834
C  -6.71339 -2.85127  0.38655
C  -7.10064 -2.01127 -1.97326
C  -8.10216  1.14897 -0.72975
C  -9.61879  0.90912 -0.87901
C  -7.88687  2.39768  0.15858
C  -7.46241  1.37427 -2.10567
C   3.50326 -0.14589  1.15109
C   2.71711 -0.04751  2.34850
C   3.28129  0.21113  3.61219
C   4.66424  0.37986  3.70528
C   5.46934  0.29439  2.56235
C   4.91213  0.03267  1.29124
C   2.91453  0.35684 -1.83835
C   1.60094  0.52948 -2.62559
C   3.95885 -0.30001 -2.75054
C   3.43546  1.73618 -1.40101
C   2.78641 -2.48355 -0.46296
C   2.52291 -3.10352  0.92821
C   1.79451 -3.03641 -1.50491
C   4.22716 -2.85341 -0.84961
C   8.09744 -1.21563 -0.64009
C   7.87377 -2.39389  0.33792
C   7.45874 -1.53818 -1.99704
C   9.61566 -0.99605 -0.80381
C   7.57609  1.86751 -0.65330
C   7.10983  1.84822 -2.11561
C   9.05110  2.31675 -0.56382
C   6.73018  2.86394  0.17515
Cl  0.72946  2.17741  0.60859
Cl -0.73248 -2.11448  0.77063
O  -1.38341  0.40175  2.26759
O  -5.73656  0.05209  0.16385
O   1.38205 -0.22121  2.28994
O   5.73687 -0.04444  0.16766
P  -2.43444  0.60973 -0.32194
P  -7.42992 -0.24682  0.34634
P   2.43269 -0.62228 -0.27800
P   7.43164  0.25950  0.32859
Ti -0.00088  0.04707  1.10528
H  -2.61533  0.06067  4.49203
H  -5.13138 -0.24427  4.71080
H  -6.55564 -0.24028  2.66334
H  -4.38882 -1.69592 -0.75404
H  -2.71182 -2.30220 -0.58146
H  -3.58949 -2.51599 -2.13381
H  -1.19054  0.24709 -2.98317
H  -0.82225 -1.15990 -1.93251
H  -1.77663 -1.38405 -3.43834
H  -3.61110  1.03665 -3.25705
H  -4.91219  0.30203 -2.25297
H  -4.15102 -0.63457 -3.57457
H  -4.96992  2.28598 -0.39059
H  -4.39149  3.88338 -0.95942
H  -4.46491  2.51049 -2.09405
H  -0.75697  2.73909 -1.42646
H  -1.92297  4.02652 -1.87191
H  -1.99647  2.44156 -2.69840
H  -1.54156  2.93321  1.13154
H  -3.31050  2.91700  1.44705
H  -2.57037  4.26843  0.52865
H  -9.70671 -1.83511 -1.08617
H  -9.42575 -2.22995  0.64219
H  -9.11220 -3.45717 -0.62674
H  -5.63998 -2.58288  0.37792
H  -7.05875 -2.82189  1.44061
H  -6.80227 -3.89943  0.02779
H  -6.09251 -1.58089 -2.11298
H  -7.05912 -3.07542 -2.29520
H  -7.79899 -1.48937 -2.65681
H  -9.84374  0.12951 -1.63315
H  -10.09133  0.61182  0.08136
H  -10.10920  1.84785 -1.21584
H  -6.81266  2.58188  0.35753
H  -8.40018  2.29290  1.13625
H  -8.29419  3.29749 -0.35165
H  -6.37401  1.53560 -2.02053
H  -7.63570  0.52754 -2.79514
H  -7.89787  2.28398 -2.57506
H   2.61544  0.27463  4.48385
H   5.13267  0.58419  4.68074
H   6.55686  0.42620  2.63925
H   0.82988  1.03657 -2.01448
H   1.19319 -0.44421 -2.96059
H   1.78771  1.14726 -3.53069
H   4.91242 -0.46508 -2.22086
H   3.60933 -1.26177 -3.17354
H   4.15952  0.37962 -3.60763
H   4.39610  1.63732 -0.86838
H   3.60352  2.36242 -2.30424
H   2.72164  2.26186 -0.74270
H   3.30647 -2.80072  1.65109
H   2.55536 -4.21022  0.83446
H   1.53640 -2.82907  1.34274
H   1.98426 -2.61886 -2.51504
H   1.90700 -4.13993 -1.57655
H   0.74623 -2.81975 -1.22274
H   4.45316 -2.65780 -1.91174
H   4.37673 -3.94168 -0.67784
H   4.96327 -2.30907 -0.23070
H   8.38924 -2.22123  1.30475
H   8.27354 -3.33195 -0.10495
H   6.79853 -2.55469  0.55104
H   7.63736 -0.74495 -2.74620
H   7.89061 -2.48181 -2.39779
H   6.36941 -1.68779 -1.90283
H   9.84634 -0.27666 -1.61399
H  10.10131 -1.96014 -1.06812
H  10.08825 -0.62996  0.13248
H   6.09976  1.41297 -2.22209
H   7.80511  1.27405 -2.75920
H   7.07252  2.88577 -2.51544
H   9.43958  2.24777  0.47422
H   9.71581  1.72341 -1.22019
H   9.13123  3.37863 -0.88248
H   7.07618  2.91094  1.22836
H   6.82500  3.88198 -0.26059
H   5.65518  2.60217  0.18671

133
Enthalpy 0K = -5158.646946
Enthalpy 298K = -5158.574131
Free Energy 298K = -5158.745551
Lowest Frequencies = 23.9610 cm-1
Complex 3 (cis,cis,trans) [S = 0]
C  -2.35269 -0.80919 -0.90111
C  -1.77712 -1.67550 -1.89211
C  -2.01352 -1.49496 -3.26963
C  -2.78150 -0.40338 -3.68407
C  -3.29737  0.50517 -2.75067
C  -3.09444  0.31239 -1.36644
C  -1.88862 -0.41888  2.16647
C  -0.79336  0.53818  1.66307
C  -1.35741 -1.28229  3.33398
C  -3.09076  0.39845  2.64873
C  -3.86161 -2.47858  0.87405
C  -5.03719 -1.50989  0.65230
C  -3.97845 -3.14895  2.25579
C  -3.92113 -3.55040 -0.23574
C  -2.88998  3.88076 -0.31416
C  -3.21658  5.29661 -0.83638
C  -1.61259  3.38765 -1.03249
C  -2.67175  3.90360  1.20412
C  -5.81641  2.79582  0.00936
C  -6.37147  4.22706 -0.14158
C  -6.73703  1.81118 -0.75035
C  -5.77153  2.39613  1.49018
C   2.35280 -0.80921  0.90096
C   1.77716 -1.67549  1.89190
C   2.01333 -1.49495  3.26946
C   2.78143 -0.40348  3.68398
C   3.29751  0.50501  2.75063
C   3.09457  0.31233  1.36640
C   1.88860 -0.41889 -2.16645
C   1.35750 -1.28233 -3.33400
C   3.09056  0.39867 -2.64887
C   0.79328  0.53795 -1.66292
C   3.86222 -2.47813 -0.87440
C   3.92186 -3.54989  0.23549
C   3.97887 -3.14872 -2.25609
C   5.03784 -1.50947 -0.65295
C   5.81619  2.79617 -0.00924
C   6.73689  1.81156  0.75043
C   5.77141  2.39657 -1.49008
C   6.37129  4.22742  0.14182
C   2.88964  3.88070  0.31425
C   2.67140  3.90356 -1.20402
C   3.21600  5.29655  0.83658
C   1.61236  3.38731  1.03257
Cl  1.06472 -4.86016 -1.23841
Cl -1.06481 -4.85998  1.23912
O  -0.98215 -2.69036 -1.51259
O  -3.60865  1.21830 -0.44414
O   0.98248 -2.69052  1.51212
O   3.60859  1.21838  0.44411
P  -2.16457 -1.61254  0.73850
P  -4.22423  2.72983 -0.99730
P   2.16509 -1.61265 -0.73874
P   4.22403  2.72991  0.99736
Ti -0.00029 -3.24814  0.00015
H  -1.58027 -2.21195 -3.97968
H  -2.97563 -0.24232 -4.75609
H  -3.87437  1.37874 -3.08176
H  -1.18239  1.19744  0.86490
H   0.08669  0.00256  1.26437
H  -0.43666  1.17609  2.49923
H  -2.17649 -1.83061  3.83614
H  -0.61184 -2.02511  2.99784
H  -0.87904 -0.62122  4.08718
H  -3.88478 -0.23817  3.08550
H  -3.52167  0.99317  1.82745
H  -2.75653  1.09584  3.44807
H  -5.00939 -1.06546 -0.36116
H  -5.98822 -2.07889  0.74077
H  -5.06801 -0.68853  1.38921
H  -3.10640 -3.79599  2.47279
H  -4.88757 -3.78755  2.27145
H  -4.08519 -2.40438  3.06912
H  -3.11359 -4.29914 -0.14089
H  -3.86952 -3.09611 -1.24489
H  -4.89424 -4.08113 -0.15919
H  -4.07989  5.75179 -0.31411
H  -3.43668  5.29089 -1.92456
H  -2.34031  5.96092 -0.67275
H  -1.28947  2.39198 -0.67368
H  -1.76008  3.31752 -2.13022
H  -0.78115  4.09995 -0.84645
H  -2.52207  2.88781  1.61389
H  -1.76481  4.50028  1.44844
H  -3.52388  4.37212  1.73563
H  -5.83849  4.94824  0.50978
H  -6.30884  4.59146 -1.18911
H  -7.44291  4.24206  0.15305
H  -6.33437  0.77864 -0.72090
H  -6.85883  2.10221 -1.81378
H  -7.74364  1.79546 -0.27883
H  -5.46826  1.34044  1.60879
H  -5.08352  3.02478  2.08500
H  -6.78788  2.49928  1.93039
H   1.57993 -2.21191  3.97945
H   2.97552 -0.24248  4.75601
H   3.87458  1.37851  3.08180
H   0.61184 -2.02507 -2.99789
H   2.17664 -1.83076 -3.83595
H   0.87934 -0.62124 -4.08733
H   3.52144  0.99355 -1.82767
H   3.88469 -0.23781 -3.08566
H   2.75618  1.09597 -3.44823
H   1.18237  1.19746 -0.86498
H   0.43616  1.17562 -2.49908
H  -0.08650  0.00218 -1.26384
H   3.87031 -3.09549  1.24459
H   4.89493 -4.08069  0.15892
H   3.11429 -4.29861  0.14070
H   4.08529 -2.40422 -3.06956
H   4.88811 -3.78713 -2.27183
H   3.10682 -3.79588 -2.47277
H   5.06891 -0.68849 -1.39025
H   5.98882 -2.07861 -0.74094
H   5.00989 -1.06449  0.36026
H   6.85867  2.10256  1.81386
H   7.74350  1.79596  0.27891
H   6.33434  0.77897  0.72095
H   5.08354  3.02536 -2.08492
H   6.78782  2.49962 -1.93018
H   5.46801  1.34094 -1.60880
H   5.83837  4.94864 -0.50955
H   7.44274  4.24240 -0.15275
H   6.30860  4.59176  1.18937
H   2.52195  2.88776 -1.61383
H   3.52342  4.37230 -1.73552
H   1.76432  4.50005 -1.44830
H   3.43646  5.29071  1.92469
H   4.07900  5.75209  0.31410
H   2.33949  5.96064  0.67336
H   1.75984  3.31739  2.13032
H   0.78072  4.09934  0.84642
H   1.28953  2.39149  0.67393

133
Enthalpy 0K = -5158.636663
Enthalpy 298K = -5158.563479
Free Energy 298K = -5158.738555
Lowest Frequencies = 11.6488 cm-1
Complex 3 (cis,cis,cis) [S = 0]
C   3.50537  0.97039 -0.55444
C   2.83356  1.96156 -1.34026
C   3.51663  2.95539 -2.06953
C   4.91177  2.97422 -2.02225
C   5.61228  1.99032 -1.31096
C   4.92959  0.96973 -0.61444
C   2.36010 -1.75486 -0.25215
C   2.18995 -1.54825 -1.77388
C   1.14932 -2.53030  0.29734
C   3.64539 -2.56001 -0.00268
C   2.90522  0.15830  2.26112
C   3.95149 -0.86799  2.70426
C   1.67047  0.02849  3.17231
C   3.48557  1.58168  2.40145
C   7.39319 -1.50527 -1.68244
C   8.79579 -1.32431 -2.30831
C   6.33031 -1.08030 -2.71770
C   7.18062 -2.98106 -1.31323
C   7.84645 -0.96669  1.34682
C   9.36828 -1.20559  1.23856
C   7.59410  0.17314  2.36210
C   7.14287 -2.25657  1.80983
C  -2.97731 -0.38322 -0.62288
C  -1.79967 -0.72801 -1.37026
C  -1.76100 -1.82531 -2.25461
C  -2.91160 -2.59981 -2.41740
C  -4.08996 -2.27833 -1.73228
C  -4.14202 -1.17629 -0.85053
C  -3.93273  2.28475  0.61915
C  -3.24066  3.59385  1.05880
C  -5.11026  1.99557  1.55968
C  -4.46335  2.42695 -0.81823
C  -2.49685  0.01508  2.24035
C  -1.37264 -1.00856  2.00878
C  -2.08807  1.01644  3.33719
C  -3.75012 -0.76310  2.66430
C  -7.49803 -1.96213  1.08368
C  -6.63842 -3.13245  1.61796
C  -7.46295 -0.80148  2.08614
C  -8.94597 -2.45929  0.89376
C  -7.70151 -0.29395 -1.55361
C  -7.98922  0.99765 -0.77628
C  -9.01400 -0.90443 -2.09282
C  -6.78435 -0.00411 -2.76538
Cl -1.23776  2.99945 -1.86784
Cl  0.25975  2.90101  1.34832
O   1.49554  1.94660 -1.39878
O   5.64518 -0.05339  0.00663
O  -0.67019 -0.00716 -1.23928
O  -5.33453 -0.84773 -0.20868
P   2.29949  0.00716  0.45830
P   7.33808 -0.19943 -0.29698
P  -2.59131  0.94717  0.59138
P  -6.79030 -1.67589 -0.64081
Ti -0.07522  1.59985 -0.50858
H   2.92982  3.68909 -2.63894
H   5.47340  3.75564 -2.55771
H   6.71069  1.99178 -1.29690
H   3.08592 -1.07254 -2.21958
H   1.31119 -0.91704 -2.00878
H   2.04666 -2.53741 -2.26048
H   1.18026 -2.62255  1.40264
H   0.19698 -2.04883  0.01214
H   1.14814 -3.55969 -0.12203
H   3.71223 -2.93480  1.03513
H   4.54795 -1.96027 -0.21298
H   3.64753 -3.44819 -0.67239
H   4.81459 -0.87252  2.02103
H   4.31463 -0.60413  3.72202
H   3.53412 -1.89230  2.76187
H   0.89501  0.77555  2.92087
H   1.97835  0.19434  4.22750
H   1.22245 -0.98253  3.11354
H   2.79645  2.35071  2.00049
H   4.45717  1.68422  1.88157
H   3.64694  1.79731  3.47998
H   9.60815 -1.60042 -1.60581
H   8.96728 -0.27593 -2.62739
H   8.89297 -1.97682 -3.20324
H   5.30161 -1.22499 -2.33400
H   6.43126 -0.01694 -3.01393
H   6.44241 -1.70048 -3.63329
H   6.21903 -3.15029 -0.79448
H   7.17124 -3.59432 -2.24182
H   7.99659 -3.37165 -0.67446
H   9.60952 -2.04550  0.55571
H   9.90431 -0.30187  0.87972
H   9.77567 -1.46500  2.23955
H   6.51415  0.38259  2.48234
H   8.09028  1.11428  2.04615
H   8.00066 -0.11359  3.35609
H   6.05559 -2.23774  1.61753
H   7.55668 -3.15392  1.31587
H   7.28539 -2.38693  2.90484
H  -0.82722 -2.03652 -2.79305
H  -2.90293 -3.46499 -3.09877
H  -4.99943 -2.87622 -1.87827
H  -2.42952  3.88321  0.36533
H  -2.80544  3.51471  2.07417
H  -3.99525  4.40973  1.07518
H  -5.60417  1.04272  1.30500
H  -4.80639  1.97185  2.62436
H  -5.85977  2.81023  1.45459
H  -5.01553  1.52031 -1.12272
H  -5.16242  3.28983 -0.86459
H  -3.65037  2.60367 -1.54588
H  -1.68698 -1.79172  1.29163
H  -1.11386 -1.50571  2.96756
H  -0.45430 -0.53338  1.61600
H  -2.90923  1.72122  3.57676
H  -1.84219  0.46296  4.26915
H  -1.20273  1.61289  3.04291
H  -4.57326 -0.10267  2.98643
H  -3.49432 -1.41627  3.52738
H  -4.12287 -1.40957  1.84865
H  -6.69678 -4.01712  0.95142
H  -6.99691 -3.43406  2.62618
H  -5.57197 -2.84660  1.71223
H  -8.07792  0.05823  1.76256
H  -7.85691 -1.14644  3.06765
H  -6.43062 -0.44712  2.25008
H  -9.64322 -1.62836  0.66839
H  -9.29620 -2.94157  1.83176
H  -9.02664 -3.21254  0.08130
H  -7.08074  1.39839 -0.29090
H  -8.76176  0.84398  0.00306
H  -8.37202  1.77949 -1.46900
H  -8.83963 -1.88617 -2.58158
H  -9.77427 -1.04462 -1.30103
H  -9.44960 -0.22240 -2.85477
H  -6.58263 -0.92405 -3.35211
H  -7.28082  0.72782 -3.43835
H  -5.80853  0.42333 -2.46592

133
Enthalpy 0K = -5158.639263
Enthalpy 298K = -5158.566183
Free Energy 298K = -5158.741048
Lowest Frequencies = 13.8328 cm-1
Complex 3 (trans,trans,trans) [S = 0]
C  -3.07831 -0.44239 -1.01016
C  -2.16578 -0.81262 -2.06037
C  -2.37252 -0.43432 -3.39896
C  -3.49564  0.33759 -3.71228
C  -4.39709  0.73077 -2.71464
C  -4.20055  0.35106 -1.36790
C  -2.86726 -0.32527  2.13990
C  -2.32659  1.09236  1.87541
C  -1.99547 -0.99972  3.22484
C  -4.31636 -0.25354  2.63166
C  -3.63331 -2.87732  0.46431
C  -5.14396 -2.57825  0.46076
C  -3.25808 -3.78783  1.64803
C  -3.30213 -3.59347 -0.86326
C  -5.80621  3.33311  0.29721
C  -6.78230  4.48887 -0.01348
C  -4.42494  3.69587 -0.29677
C  -5.69209  3.11884  1.81167
C  -7.80825  0.93868 -0.01009
C  -9.00080  1.91574  0.00951
C  -8.07843 -0.16912 -1.05610
C  -7.62389  0.29084  1.36846
C   2.85395 -0.10916  0.90192
C   1.72598 -0.17450  1.79671
C   1.66379  0.61470  2.96063
C   2.72135  1.48441  3.24588
C   3.82882  1.57577  2.39278
C   3.90867  0.78530  1.22429
C   3.22959 -0.85040 -2.15157
C   2.33343 -1.66437 -3.11550
C   4.70866 -1.11674 -2.46409
C   2.94312  0.64811 -2.34072
C   3.64156 -2.83890  0.25277
C   3.04052 -3.19717  1.63053
C   3.50041 -4.03269 -0.71038
C   5.12470 -2.49925  0.47933
C   7.74964  0.90961  0.57180
C   7.69736  0.13011  1.90741
C   7.80665 -0.08340 -0.59559
C   8.99792  1.81448  0.57125
C   6.05584  3.13198 -0.83266
C   6.22504  2.46603 -2.20511
C   7.05563  4.29801 -0.67233
C   4.62752  3.70639 -0.67745
Cl  0.04715  0.83547 -0.63736
Cl  0.06851 -3.76200 -0.00386
O  -1.08773 -1.55286 -1.74609
O  -5.09740  0.74770 -0.37904
O   0.71306 -1.01679  1.52065
O   5.01098  0.87293  0.37488
P  -2.57544 -1.29401  0.54529
P  -6.34883  1.86749 -0.76317
P   2.64803 -1.36147 -0.42330
P   6.24243  2.03741  0.69481
Ti -0.00146 -1.46476 -0.19780
H  -1.64004 -0.74634 -4.15627
H  -3.67693  0.64954 -4.75287
H  -5.27295  1.34404 -2.96462
H  -2.88445  1.59478  1.06310
H  -1.25739  1.08315  1.59251
H  -2.43876  1.70016  2.79894
H  -2.38253 -1.99529  3.51321
H  -0.94497 -1.11348  2.89755
H  -2.01308 -0.36180  4.13515
H  -4.69222 -1.24113  2.96201
H  -4.98707  0.14266  1.85214
H  -4.36481  0.42237  3.51312
H  -5.41050 -1.84524 -0.32495
H  -5.69407 -3.51946  0.24360
H  -5.51146 -2.19743  1.42956
H  -2.16456 -3.96290  1.69638
H  -3.75469 -4.77386  1.52269
H  -3.59560 -3.37044  2.61726
H  -2.22516 -3.81622 -0.96802
H  -3.62599 -2.99741 -1.73855
H  -3.85931 -4.55440 -0.88496
H  -7.77232  4.34619  0.46097
H  -6.93830  4.61127 -1.10598
H  -6.36095  5.44116  0.37541
H  -3.67201  2.90474 -0.11601
H  -4.48180  3.86071 -1.39275
H  -4.05255  4.63261  0.17107
H  -5.05247  2.25138  2.05523
H  -5.23665  4.01575  2.28712
H  -6.68333  2.96565  2.28313
H  -8.92900  2.63902  0.84614
H  -9.08687  2.48816 -0.93866
H  -9.94602  1.34632  0.14250
H  -7.21402 -0.85763 -1.14963
H  -8.28507  0.25688 -2.05914
H  -8.95933 -0.77337 -0.74789
H  -6.81201 -0.45770  1.35007
H  -7.39985  1.02869  2.16084
H  -8.55879 -0.23911  1.65640
H   0.78055  0.53383  3.60873
H   2.68759  2.11319  4.14957
H   4.65321  2.26429  2.62074
H   1.25975 -1.42725 -2.97362
H   2.45821 -2.75786 -2.98870
H   2.60306 -1.41203 -4.16362
H   5.37025 -0.56588 -1.77300
H   4.96852 -2.19202 -2.42893
H   4.92382 -0.76125 -3.49516
H   3.53057  1.25510 -1.62967
H   3.23538  0.94236 -3.37184
H   1.87432  0.88908 -2.19878
H   3.19530 -2.38000  2.36205
H   3.56611 -4.09787  2.01371
H   1.96094 -3.42333  1.57809
H   3.99634 -3.84620 -1.68350
H   3.98695 -4.92364 -0.25839
H   2.43829 -4.28470 -0.89521
H   5.68269 -2.35614 -0.46131
H   5.60448 -3.33979  1.02607
H   5.24080 -1.58756  1.09525
H   7.71720  0.81502  2.77965
H   8.57251 -0.55148  1.98179
H   6.78110 -0.48917  1.98250
H   7.88289  0.41923 -1.57732
H   8.69707 -0.74091 -0.48427
H   6.91435 -0.73362 -0.60516
H   9.17248  2.27929 -0.41930
H   9.89627  1.20749  0.81601
H   8.92619  2.62450  1.32806
H   5.60556  1.55587 -2.30215
H   7.28076  2.19142 -2.39927
H   5.91495  3.16955 -3.00931
H   7.00983  4.74056  0.34507
H   8.10098  3.99013 -0.86635
H   6.80485  5.10036 -1.39966
H   4.49925  4.21318  0.30143
H   4.43889  4.45507 -1.47688
H   3.84610  2.92650 -0.75411

114
Enthalpy 0K = -7535.611223
Enthalpy 298K = -7535.540512
Free Energy 298K = -7535.714680
Lowest Frequencies = 7.8138 cm-1
Complex 4 [(iPrPOCOP)TiCl3]2 [S = 0]
C  -4.28166  0.03879 -0.01833
C  -5.07131  1.18428  0.21088
C  -6.47562  1.20385  0.18389
C  -7.15903  0.01224 -0.10032
C  -6.43665 -1.16290 -0.35173
C  -5.03207 -1.11893 -0.30282
C  -2.23102  3.91086  0.61249
C  -1.99851  3.64986  2.10879
C  -3.07615  5.17347  0.37853
C  -3.16940  2.75076 -2.00777
C  -1.85704  3.25570 -2.62637
C  -4.40003  3.59850 -2.35546
C  -3.31129 -3.04610  1.83893
C  -2.11230 -3.25393  2.77721
C  -4.26599 -4.24811  1.79050
C  -2.05943 -3.66528 -0.91802
C  -1.32079 -4.76396 -0.14075
C  -3.02193 -4.25234 -1.96173
Cl  0.01023  1.57489  0.15635
Cl -1.83123 -0.35172 -2.12081
Cl -2.25863  0.22179  2.39578
O  -4.44292  2.41246  0.44306
O  -4.37786 -2.32655 -0.53877
P  -2.91686  2.40219 -0.20072
P  -2.87305 -2.38119  0.15993
Ti -2.00699  0.02576  0.14179
H  -7.00688  2.14851  0.37069
H  -8.25934  0.00042 -0.12912
H  -6.93872 -2.11598 -0.57325
H  -1.24490  4.03626  0.11617
H  -1.29950  2.80985  2.27700
H  -2.94969  3.40781  2.62380
H  -1.57447  4.56022  2.58106
H  -3.09509  5.47846 -0.68459
H  -4.12155  5.03059  0.71767
H  -2.64343  6.01502  0.95938
H  -3.34450  1.72456 -2.39410
H  -1.00704  2.59253 -2.36991
H  -1.60946  4.28425 -2.29079
H  -1.94327  3.27561 -3.73220
H  -5.31335  3.21597 -1.85938
H  -4.28090  4.66347 -2.07822
H  -4.56898  3.55633 -3.45219
H  -3.87834 -2.16602  2.22086
H  -1.40911 -2.39971  2.74686
H  -2.47593 -3.35168  3.82123
H  -1.55237 -4.17717  2.53333
H  -5.12715 -4.06155  1.12019
H  -4.66204 -4.45020  2.80811
H  -3.75511 -5.17029  1.44738
H  -1.30236 -3.05657 -1.45403
H  -0.61046 -4.35034  0.59949
H  -2.02003 -5.43899  0.39096
H  -0.74266 -5.38803 -0.85401
H  -3.47302 -3.46479 -2.59270
H  -3.84552 -4.82475 -1.49037
H  -2.45572 -4.94410 -2.62100
C   4.26003 -0.05956 -0.21899
C   4.93598 -1.13337 -0.83142
C   6.32187 -1.17355 -1.05753
C   7.10208 -0.08439 -0.63976
C   6.49425  1.01216 -0.01079
C   5.10116  0.99668  0.17873
C   1.90482 -3.66467 -1.23232
C   1.28202 -3.08907 -2.51261
C   2.73530 -4.92667 -1.51621
C   3.40661 -3.12387  1.31730
C   2.24701 -3.82964  2.03750
C   4.68049 -3.97440  1.21782
C   3.20803  3.34902 -1.21638
C   1.91004  3.72088 -1.94654
C   4.16708  4.53423 -1.03035
C   2.36043  3.40276  1.74977
C   1.46477  4.57253  1.32041
C   3.50317  3.86185  2.66953
Cl  0.00799 -1.50958  0.47094
Cl  2.31503 -0.00053  2.33260
Cl  1.86830  0.19223 -2.22369
O   4.20876 -2.26911 -1.20805
O   4.54792  2.12772  0.77917
P   2.83224 -2.37956 -0.29135
P   2.96370  2.35392  0.33401
Ti  2.00041  0.00905  0.04179
H   6.76722 -2.05600 -1.53979
H   8.19064 -0.09182 -0.80313
H   7.07547  1.88415  0.32299
H   1.08275 -3.92046 -0.53465
H   0.61506 -2.23199 -2.30201
H   2.06087 -2.74228 -3.22081
H   0.68770 -3.87909 -3.01841
H   3.04292 -5.44869 -0.59040
H   3.64821 -4.68790 -2.09733
H   2.12812 -5.63800 -2.11505
H   3.65122 -2.20904  1.89735
H   1.35658 -3.17507  2.11946
H   1.94757 -4.76530  1.52062
H   2.55726 -4.10341  3.06713
H   5.49855 -3.42990  0.70797
H   4.51784 -4.92809  0.67901
H   5.02873 -4.22414  2.24232
H   3.72231  2.57615 -1.83337
H   1.24476  2.84475 -2.06087
H   2.15283  4.09604 -2.96261
H   1.35036  4.51877 -1.42156
H   5.09872  4.23070 -0.51479
H   4.44486  4.95030 -2.02185
H   3.70111  5.35441 -0.44774
H   1.73343  2.67794  2.31187
H   0.63408  4.24085  0.67109
H   2.03335  5.36033  0.78784
H   1.01707  5.03763  2.22281
H   4.07671  3.00590  3.06958
H   4.21250  4.53220  2.14434
H   3.07137  4.42269  3.52536

74
Enthalpy 0K = -2623.497487
Enthalpy 298K = -2623.456041
Free Energy 298K = -2623.565711
Lowest Frequencies = 20.5235 cm-1
Complex 5 (tBuPOCOP)TiMe2 [S = 1/2]
C  -0.00004  1.31132 -0.38223
C  -1.18369  2.06959 -0.51301
C  -1.21736  3.45034 -0.77961
C  -0.00007  4.13520 -0.91653
C   1.21723  3.45042 -0.77930
C   1.18359  2.06967 -0.51270
C  -3.70913 -0.81269 -1.16170
C  -3.23767 -0.34175 -2.55605
C  -3.67722 -2.35385 -1.09278
C  -5.13265 -0.29023 -0.90920
C  -3.04947 -0.06928  1.79710
C  -3.48242 -1.47259  2.25756
C  -1.81008  0.37251  2.60429
C  -4.17097  0.96313  2.00734
C   3.70863 -0.81240 -1.16227
C   3.23661 -0.34110 -2.55631
C   3.67671 -2.35357 -1.09370
C   5.13225 -0.29003 -0.91021
C   3.05009 -0.06976  1.79695
C   3.48324 -1.47320  2.25683
C   4.17166  0.96260  2.00708
C   1.81099  0.37179  2.60472
O  -2.43821  1.46609 -0.36271
O   2.43812  1.46628 -0.36207
P  -2.40890 -0.15969  0.02582
P   2.40886 -0.15965  0.02590
Ti -0.00000 -0.94008 -0.34593
H  -2.18416  3.96680 -0.87267
H  -0.00008  5.21608 -1.12715
H   2.18402  3.96695 -0.87211
H  -3.30108  0.75939 -2.65066
H  -3.88548 -0.79907 -3.33429
H  -2.19243 -0.64310 -2.76076
H  -4.04573 -2.73918 -0.12283
H  -4.32808 -2.77246 -1.89015
H  -2.65443 -2.74999 -1.24832
H  -5.56413 -0.68746  0.03030
H  -5.16345  0.81679 -0.87310
H  -5.79356 -0.61948 -1.74035
H  -4.42765 -1.79546  1.77717
H  -3.65537 -1.46471  3.35537
H  -2.70204 -2.23263  2.04726
H  -1.42016  1.35257  2.26420
H  -2.07577  0.46090  3.67966
H  -0.99616 -0.37162  2.51373
H  -3.88841  1.95251  1.59752
H  -4.35054  1.08339  3.09797
H  -5.12726  0.65678  1.54616
H   3.29997  0.76007 -2.65067
H   3.88413 -0.79820 -3.33493
H   2.19130 -0.64241 -2.76070
H   4.04573 -2.73914 -0.12404
H   4.32713 -2.77202 -1.89152
H   2.65382 -2.74965 -1.24878
H   5.56410 -0.68748  0.02904
H   5.16309  0.81698 -0.87386
H   5.79284 -0.61910 -1.74168
H   2.70282 -2.23320  2.04655
H   3.65657 -1.46566  3.35458
H   4.42831 -1.79588  1.77602
H   3.88889  1.95213  1.59778
H   4.35173  1.08243  3.09768
H   5.12775  0.65646  1.54535
H   1.42078  1.35182  2.26487
H   2.07714  0.46016  3.67998
H   0.99713 -0.37246  2.51447
C  -0.00034 -1.92883 -2.21516
H  -0.89226 -2.58302 -2.34418
H  -0.00052 -1.18118 -3.04145
H   0.89150 -2.58303 -2.34456
C   0.00021 -2.60134  1.02557
H   0.89272 -3.24182  0.82332
H   0.00009 -2.39361  2.11936
H  -0.89212 -3.24200  0.82313

71
Enthalpy 0K = -3044.002741
Enthalpy 298K = -3043.962390
Free Energy 298K = -3044.071104
Lowest Frequencies = 12.8255 cm-1
Complex 5' (tBuPOCOP)TiMeCl [S = 1/2]
C  -0.00002  1.44946 -0.17845
C  -1.18546  2.21850 -0.16086
C  -1.21768  3.62427 -0.16615
C  -0.00002  4.32185 -0.17463
C   1.21763  3.62428 -0.16616
C   1.18542  2.21850 -0.16087
C  -3.70555 -0.51278 -1.30983
C  -3.25441  0.21733 -2.59473
C  -3.64245 -2.04047 -1.52250
C  -5.13717 -0.07380 -0.96079
C  -3.04489 -0.31359  1.73249
C  -3.48533 -1.77733  1.91633
C  -1.80367 -0.04463  2.61084
C  -4.15971  0.66990  2.13105
C   3.70555 -0.51276 -1.30983
C   3.25440  0.21731 -2.59475
C   3.64251 -2.04045 -1.52248
C   5.13715 -0.07372 -0.96079
C   3.04488 -0.31355  1.73249
C   3.48543 -1.77725  1.91635
C   4.15962  0.67004  2.13105
C   1.80364 -0.04466  2.61084
O  -2.43882  1.59871 -0.11941
O   2.43878  1.59871 -0.11943
Cl  0.00013 -2.79523  0.59819
P  -2.41369 -0.06753 -0.02402
P   2.41366 -0.06753 -0.02403
Ti -0.00003 -0.75575 -0.50540
H  -2.18418  4.14923 -0.15803
H  -0.00002  5.42299 -0.17951
H   2.18414  4.14924 -0.15804
H  -3.34392  1.31541 -2.48616
H  -3.89838 -0.10487 -3.44062
H  -2.20533 -0.01687 -2.85698
H  -4.01699 -2.60174 -0.64569
H  -4.27344 -2.31600 -2.39442
H  -2.61032 -2.38784 -1.72555
H  -5.55140 -0.63836 -0.10292
H  -5.19152  1.00922 -0.73263
H  -5.79811 -0.26798 -1.83324
H  -4.43466 -1.99688  1.38836
H  -3.65371 -1.97584  2.99661
H  -2.70638 -2.48474  1.56313
H  -1.38578  0.96857  2.44461
H  -2.08321 -0.12859  3.68294
H  -1.00994 -0.78965  2.40925
H  -3.86322  1.71843  1.93220
H  -4.35203  0.57026  3.22136
H  -5.11272  0.47381  1.60729
H   3.34381  1.31540 -2.48618
H   3.89843 -0.10484 -3.44061
H   2.20534 -0.01698 -2.85703
H   4.01709 -2.60170 -0.64566
H   4.27350 -2.31598 -2.39440
H   2.61039 -2.38788 -1.72551
H   5.55141 -0.63827 -0.10293
H   5.19146  1.00930 -0.73265
H   5.79810 -0.26789 -1.83325
H   2.70653 -2.48472  1.56317
H   3.65383 -1.97573  2.99663
H   4.43476 -1.99673  1.38837
H   3.86304  1.71854  1.93222
H   4.35196  0.57039  3.22136
H   5.11264  0.47404  1.60727
H   1.38567  0.96850  2.44460
H   2.08319 -0.12859  3.68294
H   1.00996 -0.78975  2.40926
C  -0.00002 -1.31103 -2.53332
H  -0.89279 -1.91081 -2.81684
H   0.00011 -0.37363 -3.13688
H   0.89277 -1.91090 -2.81663

78
Enthalpy 0K = -3235.580448
Enthalpy 298K = -3235.537141
Free Energy 298K = -3235.653331
Lowest Frequencies = 14.9355 cm-1
Complex 6 (tBuPOCOP)TiPhCl [S = 1/2]
C   0.00006 -0.93134  1.34479
C  -1.18736 -1.21991  2.05442
C  -1.21819 -1.73148  3.36356
C   0.00015 -1.98174  4.01391
C   1.21844 -1.73145  3.36348
C   1.18753 -1.21989  2.05434
C  -3.71859  0.92776 -0.02437
C  -3.37793  1.77429  1.21926
C  -3.51269  1.78077 -1.29556
C  -5.17330  0.44084  0.08231
C  -3.04951 -1.94493 -1.02712
C  -3.46542 -1.53453 -2.45180
C  -1.81313 -2.86639 -1.10931
C  -4.17816 -2.69471 -0.29662
C   3.71820  0.92875 -0.02370
C   3.37694  1.77487  1.22004
C   3.51223  1.78196 -1.29478
C   5.17309  0.44241  0.08317
C   3.05048 -1.94391 -1.02732
C   3.46681 -1.53315 -2.45177
C   4.17917 -2.69341 -0.29657
C   1.81447 -2.86581 -1.11010
C  -0.00045  2.22215 -0.09638
C  -0.00056  2.59900  1.27927
C  -0.00106  3.94575  1.67486
C  -0.00149  4.96820  0.70438
C  -0.00137  4.62645 -0.65964
C  -0.00086  3.27508 -1.05231
O  -2.44183 -1.01280  1.46979
O   2.44195 -1.01281  1.46965
Cl  0.00064  0.08376 -2.85659
P  -2.42643 -0.43167 -0.09364
P   2.42657 -0.43111 -0.09359
Ti -0.00002  0.20528 -0.55760
H  -2.18428 -1.92688  3.85154
H   0.00019 -2.38099  5.04008
H   2.18457 -1.92681  3.85141
H  -3.53497  1.20489  2.15576
H  -4.03915  2.66671  1.23621
H  -2.33198  2.13502  1.19833
H  -3.70365  1.21268 -2.22648
H  -4.21443  2.64170 -1.27416
H  -2.48255  2.18651 -1.34285
H  -5.50802 -0.10215 -0.82285
H  -5.32599 -0.21177  0.96478
H  -5.83761  1.32404  0.20061
H  -4.39927 -0.93866 -2.46128
H  -3.64854 -2.44823 -3.05713
H  -2.66719 -0.95246 -2.95706
H  -1.40967 -3.11714 -0.10787
H  -2.09093 -3.81598 -1.61501
H  -1.00701 -2.39406 -1.70380
H  -3.89742 -2.92418  0.75011
H  -4.36512 -3.65821 -0.81852
H  -5.12942 -2.13343 -0.28562
H   3.53403  1.20534  2.15645
H   4.03775  2.66759  1.23733
H   2.33082  2.13514  1.19896
H   3.70337  1.21404 -2.22578
H   4.21382  2.64300 -1.27317
H   2.48202  2.18750 -1.34205
H   5.50819 -0.10026 -0.82205
H   5.32591 -0.21032  0.96553
H   5.83701  1.32588  0.20174
H   2.66857 -0.95135 -2.95730
H   3.65060 -2.44673 -3.05710
H   4.40042 -0.93688 -2.46078
H   3.89817 -2.92326  0.75000
H   4.36672 -3.65669 -0.81866
H   5.13020 -2.13174 -0.28512
H   1.41065 -3.11672 -0.10884
H   2.09281 -3.81529 -1.61568
H   1.00847 -2.39371 -1.70494
H  -0.00025  1.81618  2.05860
H  -0.00114  4.20348  2.74692
H  -0.00191  6.02576  1.01271
H  -0.00170  5.42051 -1.42487
H  -0.00076  3.03104 -2.12857

88
Enthalpy 0K = -3006.648465
Enthalpy 298K = -3006.601513
Free Energy 298K = -3006.724656
Lowest Frequencies = 21.8711 cm-1
Complex 6' (tBuPOCOP)TiPh2 [S = 1/2]
C  -0.15318 -1.16081 -1.48419
C  -1.39509 -1.63745 -1.96248
C  -1.53102 -2.63831 -2.94008
C  -0.36760 -3.20427 -3.48570
C   0.89858 -2.77451 -3.06014
C   0.97299 -1.77227 -2.07555
C  -3.78666 -0.05996  0.79135
C  -3.68561 -1.52935  1.24954
C  -3.45563  0.87663  1.97436
C  -5.21275  0.19744  0.27630
C  -2.85712  1.59418 -1.67613
C  -3.10890  2.89216 -0.88682
C  -1.58883  1.74486 -2.54452
C  -4.03819  1.26185 -2.60592
C   3.56906 -1.12090  0.72829
C   3.06652 -2.57100  0.87701
C   3.40657 -0.38460  2.07582
C   5.04509 -1.14521  0.29978
C   3.24019  1.10969 -1.42676
C   3.70533  2.18828 -0.43046
C   4.39035  0.64301 -2.33839
C   2.11224  1.67123 -2.31777
C  -0.26625 -1.17329  1.98027
C  -0.35091 -2.53545  1.56325
C  -0.62861 -3.57780  2.46245
C  -0.84459 -3.29290  3.82485
C  -0.77521 -1.96174  4.27022
C  -0.48547 -0.92680  3.36159
O  -2.59697 -1.11633 -1.46836
O   2.27247 -1.41020 -1.69936
P  -2.41894  0.21420 -0.46771
P   2.39433 -0.27709 -0.47845
Ti -0.00748  0.11819  0.32821
H  -2.53365 -2.95864 -3.25936
H  -0.44935 -3.99025 -4.25255
H   1.82308 -3.20439 -3.47294
H  -3.93790 -2.22722  0.42801
H  -4.40276 -1.69306  2.08192
H  -2.67561 -1.78279  1.61861
H  -3.49394  1.94688  1.69334
H  -4.19087  0.71213  2.79086
H  -2.44746  0.66524  2.38131
H  -5.38617  1.25782  0.00975
H  -5.45322 -0.43370 -0.60192
H  -5.93395 -0.06141  1.08152
H  -4.07276  2.86489 -0.34124
H  -3.15138  3.75119 -1.59078
H  -2.29941  3.09499 -0.15748
H  -1.40166  0.84496 -3.16203
H  -1.70558  2.61493 -3.22592
H  -0.68875  1.91278 -1.92473
H  -3.90384  0.27416 -3.08921
H  -4.08943  2.02918 -3.40884
H  -5.01115  1.26440 -2.08320
H   3.18958 -3.14435 -0.06196
H   3.65252 -3.07431  1.67550
H   2.00097 -2.60920  1.17329
H   3.63505  0.69722  2.00445
H   4.09635 -0.83033  2.82394
H   2.37392 -0.49502  2.46235
H   5.49269 -0.13306  0.26285
H   5.18138 -1.63087 -0.68640
H   5.62277 -1.73373  1.04520
H   2.88829  2.50206  0.24932
H   4.03805  3.08824 -0.99068
H   4.56244  1.84472  0.18269
H   4.08621 -0.22098 -2.96180
H   4.66185  1.47557 -3.02314
H   5.30090  0.36831 -1.77748
H   1.72394  0.90829 -3.02145
H   2.49962  2.52553 -2.91293
H   1.27391  2.04195 -1.70110
H  -0.21839 -2.78553  0.49632
H  -0.68617 -4.61683  2.09887
H  -1.06895 -4.10550  4.53412
H  -0.94772 -1.72773  5.33386
H  -0.44551  0.10559  3.75159
C   0.27036  2.16412  0.72365
C   0.75148  2.09336  2.06215
C   0.24785  3.46277  0.14476
C   1.19633  3.22034  2.77648
C   0.68701  4.59911  0.84408
C   1.16625  4.48654  2.16397
H   0.81450  1.11146  2.56942
H  -0.10586  3.60263 -0.89064
H   1.57171  3.11012  3.80726
H   0.66049  5.58702  0.35451
H   1.51357  5.37827  2.70906

83
Enthalpy 0K = -3201.041206
Enthalpy 298K = -3200.996050
Free Energy 298K = -3201.114053
Lowest Frequencies = 18.6529 cm-1
Complex 7 (tBuPOCOP)TiNpCl [S = 1/2]
C  -0.02172 -1.25788  1.19236
C   1.15539 -1.84618  1.70461
C   1.17869 -2.77467  2.76144
C  -0.03973 -3.16548  3.33773
C  -1.25301 -2.65226  2.85200
C  -1.21157 -1.72975  1.79201
C   3.64814  0.80234  0.49989
C   3.59349  1.99751 -0.47269
C   3.11543  1.21541  1.88958
C   5.08782  0.28633  0.64910
C   3.12396 -1.55672 -1.46419
C   3.58795 -0.67719 -2.63955
C   4.24766 -2.48561 -0.97045
C   1.92727 -2.41845 -1.91893
C  -3.83440  0.77201  0.23750
C  -3.55942  1.40257  1.62084
C  -3.81855  1.86468 -0.85245
C  -5.21460  0.09205  0.28395
C  -2.88795 -1.72934 -1.36481
C  -1.58020 -2.50321 -1.63341
C  -3.94609 -2.72237 -0.85221
C  -3.33180 -1.03663 -2.66648
C  -0.18734  2.27472  0.60407
C   0.02034  3.79496  0.52509
C   0.22683  4.20732 -0.94695
C   1.23616  4.22426  1.37003
C  -1.23351  4.51950  1.07775
O   2.40385 -1.54043  1.15770
O  -2.45829 -1.30087  1.32238
P   2.40319 -0.45767 -0.11768
P  -2.40614 -0.41457 -0.09803
Cl  0.04525  0.80757 -2.56461
Ti  0.00316  0.43279 -0.25437
H   2.13908 -3.18127  3.11123
H  -0.04517 -3.89018  4.16685
H  -2.22100 -2.96328  3.27180
H   4.02552  1.75251 -1.46132
H   2.55120  2.33661 -0.63649
H   4.17249  2.84843 -0.05384
H   3.19909  0.38332  2.61486
H   2.05344  1.52506  1.84146
H   3.70565  2.07564  2.27079
H   5.13542 -0.62308  1.28044
H   5.70415  1.07035  1.14053
H   5.55765  0.06475 -0.32893
H   2.79975  0.04300 -2.94310
H   4.51439 -0.11749 -2.40151
H   3.80826 -1.32369 -3.51612
H   3.92920 -3.06899 -0.08449
H   5.17339 -1.94062 -0.71249
H   4.49885 -3.20424 -1.78059
H   1.47627 -2.97997 -1.07578
H   1.14601 -1.78811 -2.38438
H   2.26846 -3.15644 -2.67612
H  -3.60443  0.64383  2.42531
H  -4.33157  2.17531  1.82272
H  -2.57205  1.89835  1.66976
H  -4.06908  1.46464 -1.85282
H  -4.56859  2.64480 -0.60115
H  -2.83064  2.36013 -0.93506
H  -5.52913 -0.28947 -0.70638
H  -5.97248  0.83922  0.60457
H  -5.23762 -0.74328  1.01113
H  -0.80581 -1.83296 -2.05061
H  -1.77366 -3.30310 -2.38018
H  -1.17675 -2.97661 -0.71696
H  -4.94859 -2.27138 -0.74640
H  -4.03135 -3.55778 -1.58045
H  -3.65387 -3.15329  0.12552
H  -4.32451 -0.55432 -2.56780
H  -2.59231 -0.27590 -2.99343
H  -3.41153 -1.79503 -3.47472
H  -1.18698  2.05628  0.09999
H  -0.30933  1.91040  1.65893
H   0.34225  5.30791 -1.03953
H  -0.63489  3.89606 -1.57289
H   1.12564  3.72323 -1.37792
H   1.34489  5.32947  1.35702
H   1.12227  3.90820  2.42852
H   2.17514  3.78758  0.98369
H  -1.10971  5.62333  1.03329
H  -2.13908  4.25776  0.49158
H  -1.42277  4.24060  2.13585

98
Enthalpy 0K = -2937.568875
Enthalpy 298K = -2937.517647
Free Energy 298K = -2937.646805
Lowest Frequencies = 15.6722 cm-1
Complex 7' (tBuPOCOP)TiNp2 [S = 1/2]
C  -0.09169 -1.55244  0.93385
C  -1.28712 -2.15382  1.38183
C  -1.36542 -3.42507  1.98051
C  -0.18094 -4.14998  2.17742
C   1.05206 -3.59737  1.79947
C   1.06255 -2.32085  1.20829
C  -3.72299 -0.51202 -0.98236
C  -3.54617  0.56222 -2.07496
C  -3.21613 -1.88013 -1.48274
C  -5.20432 -0.65277 -0.59915
C  -3.37305  1.01550  1.70209
C  -3.92376  2.29733  1.04832
C  -4.48928  0.28065  2.47115
C  -2.25491  1.36504  2.70804
C   4.01963 -0.31386 -0.43970
C   3.82541 -1.41780 -1.49766
C   4.32616  1.00632 -1.16946
C   5.19232 -0.72000  0.47230
C   2.62071  0.63275  2.18144
C   1.19574  0.98590  2.65771
C   3.27107 -0.30069  3.21721
C   3.43535  1.92990  2.02222
C   0.22104 -0.00713 -2.47938
C   0.27209 -1.18000 -3.48113
C   0.45501 -2.52331 -2.74083
C   1.43065 -0.97769 -4.48998
C  -1.03792 -1.21077 -4.29742
O  -2.51351 -1.49354  1.26896
O   2.32875 -1.81796  0.91501
P  -2.52594 -0.06857  0.40382
P   2.37200 -0.19136  0.48862
Ti -0.02523  0.25106 -0.41469
H  -2.34442 -3.82348  2.28547
H  -0.21777 -5.14831  2.64057
H   1.99994 -4.13094  1.96374
H  -3.85534  1.56776 -1.72600
H  -2.49129  0.62572 -2.40686
H  -4.16739  0.30515 -2.95963
H  -3.43009 -2.68128 -0.75011
H  -2.12239 -1.86859 -1.65676
H  -3.71525 -2.13722 -2.44108
H  -5.35090 -1.39397  0.21077
H  -5.77038 -1.01195 -1.48632
H  -5.65891  0.30799 -0.28855
H  -3.15578  2.82777  0.45028
H  -4.79047  2.08891  0.39040
H  -4.27063  2.99426  1.84146
H  -4.12854 -0.67885  2.88908
H  -5.37852  0.07765  1.84903
H  -4.81573  0.92190  3.31868
H  -1.81057  0.44944  3.14767
H  -1.44345  1.95061  2.23901
H  -2.67954  1.96822  3.53879
H   3.66027 -2.40908 -1.03601
H   4.73212 -1.47248 -2.13767
H   2.96626 -1.19721 -2.15692
H   4.45543  1.86200 -0.48093
H   5.27173  0.89149 -1.74208
H   3.52715  1.26463 -1.89170
H   5.46404  0.07096  1.19715
H   6.08786 -0.90919 -0.15866
H   4.97011 -1.65084  1.02954
H   0.65120  1.56944  1.88404
H   1.24446  1.60594  3.57905
H   0.60606  0.07641  2.87884
H   4.31336 -0.56652  2.96311
H   3.28468  0.21425  4.20262
H   2.69616 -1.23965  3.33427
H   4.50261  1.73442  1.80233
H   3.02943  2.57931  1.22183
H   3.39102  2.50850  2.96993
H  -0.10651  0.92227 -2.99937
H   1.27796  0.24419 -2.13091
H   0.51768 -3.37294 -3.45354
H  -0.38691 -2.71783 -2.04672
H   1.37668 -2.52873 -2.12695
H   1.45597 -1.79498 -5.24369
H   1.31343 -0.01623 -5.03293
H   2.41845 -0.95708 -3.98680
H  -1.02083 -2.04076 -5.03552
H  -1.92170 -1.35196 -3.65078
H  -1.17658 -0.26190 -4.85790
C   0.32776  3.67445 -0.59824
C  -0.47132  2.37068 -0.34910
H  -1.05736  2.13947 -1.28480
H  -1.26113  2.61434  0.39195
C   0.68712  4.31857  0.75589
C  -0.54251  4.67495 -1.39636
C   1.61374  3.39271 -1.39190
H   1.27472  5.25215  0.62080
H   1.28374  3.62983  1.38481
H  -0.23104  4.57579  1.32655
H  -0.01731  5.64227 -1.56102
H  -0.80763  4.26007 -2.39246
H  -1.49085  4.89021 -0.85898
H   2.19634  4.31919 -1.58545
H   2.25700  2.68722 -0.83217
H   1.38624  2.92244 -2.37206

136
Enthalpy 0K = -6009.553177
Enthalpy 298K = -6009.478585
Free Energy 298K = -6009.654080
Lowest Frequencies = 18.7898 cm-1
Complex 8 (syn) [S = 1]
C  -2.80113 -0.20110 -1.08345
C  -3.48945 -1.42547 -0.91109
C  -4.30427 -2.02001 -1.88886
C  -4.48036 -1.35477 -3.11328
C  -3.85835 -0.11798 -3.33848
C  -3.04307  0.42334 -2.32727
C  -2.18670 -2.50668  2.74770
C  -1.28237 -3.41042  1.88905
C  -3.18731 -3.41657  3.48229
C  -1.34565 -1.70561  3.76632
C  -4.59444 -0.64061  2.26716
C  -5.05469  0.52297  1.36760
C  -5.66031 -1.75067  2.18436
C  -4.43821 -0.10980  3.70524
C  -0.06465  2.92031 -2.52594
C   0.47253  1.60321 -3.10861
C   0.99909  3.53548 -1.60499
C  -0.39422  3.87404 -3.68615
C  -2.64875  3.87554 -1.09362
C  -1.88734  4.85867 -0.18607
C  -3.19984  4.57759 -2.34927
C  -3.84347  3.28565 -0.32088
C   2.80104  0.19975 -1.08376
C   3.04231 -0.42586 -2.32713
C   3.85803  0.11384 -3.33883
C   4.48117  1.35027 -3.11471
C   4.30562  2.01673 -1.89088
C   3.49027  1.42376 -0.91259
C   2.65070 -3.87547 -1.08966
C   3.20318 -4.57736 -2.34482
C   1.89049 -4.85919 -0.18174
C   3.84434 -3.28339 -0.31699
C   0.06435 -2.92566 -2.52115
C   0.39405 -3.88177 -3.67934
C  -0.47471 -1.61049 -3.10642
C  -0.99814 -3.53979 -1.59804
C   4.59383  0.64378  2.26812
C   5.65987  1.75361  2.18419
C   5.05445 -0.52132  1.37075
C   4.43661  0.11540  3.70698
C   2.18598  2.51079  2.74381
C   3.18619  3.42220  3.47707
C   1.28189  3.41281  1.88309
C   1.34473  1.71152  3.76365
Ti -1.35462  0.54228  0.41065
Ti  1.35450 -0.54177  0.41126
Cl  1.75197 -1.91119  2.23662
P   2.90688  1.20773  1.59552
O   3.39781  2.13339  0.29140
O   2.44713 -1.64500 -2.65092
P   1.53394 -2.39576 -1.46960
Cl -1.75258  1.91397  2.23418
P  -1.53410  2.39402 -1.47240
O  -2.44932  1.64291 -2.65194
O  -3.39677 -2.13358  0.29377
P  -2.90694 -1.20564  1.59671
H  -0.41924 -1.00779  0.20427
H   0.41916  1.00797  0.20323
H  -4.79823 -2.97921 -1.67483
H  -5.11835 -1.79889 -3.89301
H  -3.98923  0.43100 -4.28249
H  -0.58712 -2.82105  1.26651
H  -0.66968 -4.04908  2.55899
H  -1.88611 -4.06236  1.23005
H  -3.83622 -2.86730  4.19017
H  -2.60988 -4.15835  4.07552
H  -3.82674 -3.98251  2.77681
H  -1.97270 -1.05840  4.40893
H  -0.79037 -2.40928  4.42141
H  -0.59757 -1.06719  3.25950
H  -4.34559  1.36527  1.42163
H  -6.04396  0.88440  1.72197
H  -5.15879  0.22296  0.30735
H  -5.48106 -2.58425  2.88471
H  -6.64839 -1.30864  2.43735
H  -5.72957 -2.16629  1.16007
H  -4.20826 -0.91047  4.43427
H  -5.39427  0.36047  4.02177
H  -3.64648  0.66379  3.76680
H  -0.22589  1.17441 -3.85085
H   0.64657  0.86012 -2.30970
H   1.45084  1.78653 -3.59859
H   0.68063  4.50254 -1.17145
H   1.25300  2.84907 -0.77962
H   1.92829  3.70830 -2.18641
H  -0.59649  4.90532 -3.33990
H  -1.25408  3.52139 -4.28874
H   0.49013  3.92273 -4.35752
H  -1.42485  4.34100  0.67944
H  -2.59712  5.61304  0.21642
H  -1.09704  5.40651 -0.73567
H  -3.61209  3.84858 -3.07477
H  -4.02845  5.25082 -2.04058
H  -2.44685  5.19857 -2.86411
H  -4.36542  2.49846 -0.90010
H  -3.51624  2.85965  0.64355
H  -4.57543  4.09313 -0.10545
H   3.98838 -0.43607 -4.28237
H   5.11955  1.79315 -3.89482
H   4.80028  2.97576 -1.67773
H   3.61437 -3.84804 -3.07062
H   4.03285 -5.24903 -2.03559
H   2.45135 -5.19985 -2.85953
H   1.42674 -4.34169  0.68322
H   2.60133 -5.61211  0.22160
H   1.10135 -5.40873 -0.73130
H   3.51611 -2.85688  0.64686
H   4.57722 -4.08974 -0.10043
H   4.36553 -2.49606 -0.89669
H   0.59827 -4.91190 -3.33078
H  -0.49100 -3.93345 -4.34958
H   1.25269 -3.52933 -4.28378
H  -0.64921 -0.86588 -2.30906
H  -1.45310 -1.79611 -3.59539
H   0.22272 -1.18248 -3.85004
H  -1.25219 -2.85174 -0.77409
H  -0.67841 -4.50550 -1.16248
H  -1.92755 -3.71491 -2.17845
H   5.48022  2.58835  2.88304
H   6.64773  1.31190  2.43858
H   5.72985  2.16752  1.15926
H   4.34549 -1.36364  1.42625
H   6.04375 -0.88194  1.72586
H   5.15863 -0.22320  0.30996
H   3.64461 -0.65786  3.76937
H   5.39233 -0.35463  4.02487
H   4.20647  0.91738  4.43453
H   3.83466  2.87441  4.18651
H   2.60840  4.16520  4.06844
H   3.82602  3.98671  2.77081
H   0.58701  2.82216  1.26135
H   0.66885  4.05265  2.55157
H   1.88582  4.06357  1.22310
H   0.59707  1.07183  3.25783
H   1.97172  1.06585  4.40785
H   0.78893  2.41634  4.41707

136
Enthalpy 0K = -6009.471162
Enthalpy 298K = -6009.396103
Free Energy 298K = -6009.574642
Lowest Frequencies = 6.2217 cm-1
Complex 8' (anti) [S = 1]
C   3.63166 -1.61969 -0.36006
C   3.71062 -3.02953 -0.32234
C   4.84595 -3.79215 -0.65135
C   6.01417 -3.12204 -1.03809
C   6.03493 -1.72089 -1.04495
C   4.86902 -1.02370 -0.67845
C   0.68545 -3.22211  1.84905
C   1.36407 -2.04715  2.58625
C   1.23208 -4.55073  2.40243
C   0.31958 -3.93483 -1.23694
C  -0.92874 -3.19953 -1.72913
C  -0.00751 -5.35148 -0.73747
C   4.34372  1.11779  2.03271
C   3.07936  1.44128  2.84863
C   5.47918  2.06466  2.45467
C   4.40301  2.82751 -0.60751
C   3.67171  4.03504 -0.00534
C   5.92623  3.07690 -0.52815
H  -0.23605 -0.95627 -0.13800
Cl  1.30340 -0.20808 -2.58007
O   2.60845 -3.76139  0.08459
O   5.03662  0.34785 -0.57581
P   1.18343 -2.88986  0.06247
P   3.82827  1.20069  0.19209
Ti  1.60935 -0.47353 -0.32212
H   4.79282 -4.88947 -0.60069
H   6.91531 -3.69134 -1.31378
H   6.94383 -1.15431 -1.29519
H   0.94366 -1.06813  2.26529
H   2.46095 -2.05421  2.43512
H   1.17195 -2.11593  3.67839
H   0.80263 -5.42896  1.88419
H   2.33359 -4.60960  2.32337
H   0.95491 -4.62657  3.47631
H  -0.64235 -2.25488 -2.22939
H  -1.62781 -2.94750 -0.91091
H  -1.46088 -3.83893 -2.46460
H   0.90300 -5.87348 -0.38266
H  -0.75355 -5.35099  0.08078
H  -0.43290 -5.94682 -1.57431
H   2.20509  0.83505  2.53486
H   3.26237  1.23443  3.92467
H   2.79501  2.50587  2.75788
H   6.42067  1.84709  1.91541
H   5.67633  1.91979  3.53937
H   5.22329  3.13208  2.30981
H   2.57664  3.94232 -0.07556
H   3.92928  4.18533  1.06232
H   3.96619  4.95650 -0.55209
H   6.50817  2.16478 -0.75849
H   6.24794  3.47150  0.45115
H   6.18472  3.84361 -1.29064
C  -3.60880  1.51075  0.32970
C  -3.80250  2.88955  0.10661
C  -4.97436  3.60416  0.41491
C  -6.04685  2.91487  0.99771
C  -5.94559  1.53341  1.21032
C  -4.75905  0.87618  0.83437
C  -0.64259  3.51459 -1.98898
C  -1.22528  2.48430 -2.97691
C  -1.12844  4.91656 -2.40365
C  -0.61629  3.99323  1.13584
C   0.60335  3.28272  1.73433
C  -0.27617  5.44188  0.75025
C  -4.13966 -1.12946 -1.78441
C  -4.22798 -2.43227 -2.60098
C  -5.46432 -0.35789 -1.93815
C  -4.41888 -3.00872  0.71340
C  -3.71698 -4.26203  0.16651
C  -5.92744 -3.09309  0.39673
H   0.32850  0.95300  0.10248
Cl -1.29205  0.32802  2.52281
O  -2.78161  3.64053 -0.45765
O  -4.82056 -0.50429  0.91341
P  -1.26995  2.94824 -0.30085
P  -3.67318 -1.37244  0.06474
Ti -1.53602  0.47463  0.24129
H  -5.01848  4.68380  0.20994
H  -6.96977  3.45104  1.26764
H  -6.78198  0.94494  1.61512
H  -0.84544  1.46443 -2.77174
H  -2.33257  2.48094 -2.95397
H  -0.90831  2.75217 -4.00744
H  -0.69461  5.72099 -1.78367
H  -2.23102  4.99749 -2.36090
H  -0.81028  5.09810 -3.45329
H   0.30819  2.32670  2.20433
H   1.37096  3.04727  0.97768
H   1.06457  3.93284  2.50866
H  -1.14930  5.96631  0.31519
H   0.56877  5.50599  0.03676
H   0.02325  5.99528  1.66676
H  -3.31809 -3.05217 -2.52185
H  -4.34914 -2.16630 -3.67339
H  -5.10076 -3.05050 -2.31790
H  -5.40919  0.65935 -1.50829
H  -5.69554 -0.25646 -3.02079
H  -6.31043 -0.88601 -1.45800
H  -2.63331 -4.25950  0.37211
H  -3.85759 -4.39145 -0.92154
H  -4.14589 -5.15717  0.66603
H  -6.46842 -2.19233  0.74153
H  -6.12890 -3.23560 -0.68212
H  -6.35184 -3.97216  0.92899
C  -4.24639 -2.93783  2.24992
H  -4.53096 -3.91623  2.69358
H  -3.20606 -2.71515  2.54854
H  -4.89207 -2.15512  2.68897
C  -0.82918 -3.15780  2.04404
H  -1.05993 -3.03894  3.12347
H  -1.28618 -2.29830  1.51896
H  -1.31429 -4.09054  1.70261
C   1.31863 -4.01456 -2.41584
H   0.80232 -4.47262 -3.28627
H   1.66783 -3.00677 -2.72010
H   2.20242 -4.63233 -2.17099
C   4.80389 -0.32227  2.34078
H   4.04816 -1.07700  2.06015
H   5.73699 -0.58136  1.80457
H   4.99578 -0.40580  3.43205
C   4.05222  2.61566 -2.10225
H   4.05581  3.59303 -2.63006
H   4.80145  1.95797 -2.58263
H   3.06597  2.14134 -2.25529
C  -2.97327 -0.28130 -2.33224
H  -1.99193 -0.78688 -2.21675
H  -3.09776 -0.06633 -3.41494
H  -2.95024  0.70328 -1.81715
C  -1.73809  4.00706  2.19897
H  -1.33276  4.46281  3.12758
H  -2.61200  4.60295  1.87539
H  -2.08246  2.98411  2.44862
C   0.88138  3.43436 -2.02421
H   1.23958  3.46943 -3.07399
H   1.34920  4.27953 -1.48755
H   1.23993  2.48433 -1.58525

136
Enthalpy 0K = -6009.501914
Enthalpy 298K = -6009.426454
Free Energy 298K = -6009.605713
Lowest Frequencies = 19.7179 cm-1
Complex 8'' (syn) [S = 1]
C   3.63513  0.41787  0.83958
C   3.97022 -0.13497  2.09733
C   5.07804  0.26668  2.86460
C   5.94042  1.24089  2.33601
C   5.70151  1.78626  1.06490
C   4.56438  1.36050  0.35403
C   1.20728 -2.94829  2.62936
C   0.49331 -1.90544  3.51618
C   1.98450 -3.91325  3.54352
C   0.13119 -3.69418  1.81952
C   3.64565 -3.16819  0.71259
C   4.30463 -2.45473 -0.48725
C   4.74788 -3.50533  1.73446
C   2.97505 -4.44833  0.17878
C   2.32690  3.57812 -1.44142
C   1.86194  3.69004  0.02723
C   1.16040  3.88967 -2.39464
C   3.47755  4.57802 -1.66632
C   3.36105  1.31120 -3.34528
C   2.08055  1.04892 -4.16188
C   4.25719  2.34782 -4.04176
C   4.12257 -0.02168 -3.18534
C  -3.63513  0.41795 -0.83961
C  -4.56433  1.36067 -0.35412
C  -5.70141  1.78647 -1.06502
C  -5.94035  1.24103 -2.33611
C  -5.07804  0.26673 -2.86462
C  -3.97025 -0.13495 -2.09732
C  -3.36092  1.31162  3.34521
C  -4.25707  2.34832  4.04156
C  -2.08040  1.04950  4.16183
C  -4.12240 -0.02131  3.18549
C  -2.32668  3.57827  1.44114
C  -3.47726  4.57826  1.66603
C  -1.86176  3.69008 -0.02753
C  -1.16014  3.88980  2.39431
C  -3.64581 -3.16815 -0.71240
C  -4.74812 -3.50521 -1.73421
C  -4.30466 -2.45469  0.48752
C  -2.97525 -4.44835 -0.17870
C  -1.20752 -2.94854 -2.62916
C  -1.98487 -3.91361 -3.54310
C  -0.49355 -1.90587 -3.51619
C  -0.13145 -3.69436 -1.81926
Ti  1.70522 -0.03690 -0.14448
Ti -1.70524 -0.03682  0.14446
H  -1.67122 -1.32721  1.31280
P  -2.31970 -1.98989 -1.43447
O  -3.21566 -1.18368 -2.61326
O  -4.40306  1.93349  0.91003
P  -2.88559  1.77561  1.59125
H   1.67110 -1.32757 -1.31262
P   2.88569  1.77541 -1.59138
O   4.40314  1.93328 -0.91014
O   3.21554 -1.18360  2.61335
P   2.31956 -1.98985  1.43460
Cl  0.23675  0.78156  1.53611
Cl -0.23663  0.78139 -1.53608
H   5.26482 -0.20194  3.84210
H   6.81971  1.56564  2.91399
H   6.37663  2.53204  0.62012
H  -0.19150 -1.28068  2.91458
H  -0.11764 -2.44873  4.26902
H   1.20677 -1.25105  4.05212
H   2.43855 -4.75816  2.99177
H   1.27554 -4.34706  4.28159
H   2.77970 -3.38888  4.10931
H   0.54162 -4.49111  1.17336
H  -0.58444 -4.16715  2.52622
H  -0.44520 -2.97876  1.19768
H   3.53374 -2.13144 -1.21506
H   4.99730 -3.16145 -0.99389
H   4.88046 -1.56225 -0.18028
H   4.37683 -4.06441  2.61130
H   5.51315 -4.13554  1.23106
H   5.25488 -2.59119  2.09940
H   2.56859 -5.09023  0.98330
H   3.73220 -5.04671 -0.37233
H   2.15890 -4.21381 -0.53203
H   2.68358  3.46517  0.73709
H   1.02947  2.99744  0.25015
H   1.51259  4.72554  0.22722
H   1.49283  3.93182 -3.45100
H   0.34091  3.15005 -2.31339
H   0.74082  4.88664 -2.13985
H   3.81771  4.60862 -2.71752
H   4.34978  4.34928 -1.02495
H   3.11523  5.59534 -1.40309
H   1.44901  0.27697 -3.68202
H   2.36595  0.67908 -5.16998
H   1.46473  1.95765 -4.29932
H   5.13979  2.61074 -3.42549
H   4.62680  1.92325 -5.00033
H   3.70541  3.27671 -4.28542
H   5.04612  0.09659 -2.58587
H   3.47755 -0.77874 -2.69507
H   4.40326 -0.40622 -4.18898
H  -6.37649  2.53232 -0.62030
H  -6.81960  1.56581 -2.91412
H  -5.26485 -0.20194 -3.84210
H  -5.13973  2.61107  3.42530
H  -4.62659  1.92391  5.00023
H  -3.70533  3.27729  4.28499
H  -1.44886  0.27748  3.68208
H  -2.36577  0.67983  5.17000
H  -1.46459  1.95828  4.29909
H  -3.47736 -0.77841  2.69532
H  -4.40305 -0.40571  4.18919
H  -5.04596  0.09684  2.58602
H  -3.81742  4.60891  2.71723
H  -3.11486  5.59556  1.40278
H  -4.34951  4.34959  1.02466
H  -1.02933  2.99742 -0.25042
H  -1.51237  4.72555 -0.22760
H  -2.68343  3.46520 -0.73735
H  -0.34069  3.15013  2.31305
H  -1.49252  3.93200  3.45068
H  -0.74052  4.88674  2.13948
H  -4.37714 -4.06427 -2.61109
H  -5.51339 -4.13541 -1.23079
H  -5.25511 -2.59104 -2.09909
H  -3.53368 -2.13144  1.21525
H  -4.99730 -3.16139  0.99421
H  -4.88049 -1.56218  0.18062
H  -2.15905 -4.21391  0.53210
H  -3.73239 -5.04675  0.37240
H  -2.56883 -5.09020 -0.98328
H  -2.43895 -4.75837 -2.99114
H  -1.27599 -4.34761 -4.28113
H  -2.78007 -3.38928 -4.10893
H   0.19138 -1.28110 -2.91475
H   0.11725 -2.44931 -4.26903
H  -1.20701 -1.25147 -4.05212
H   0.44503 -2.97887 -1.19757
H  -0.54189 -4.49116 -1.17293
H   0.58412 -4.16751 -2.52591

136
Enthalpy 0K = -6009.490421
Enthalpy 298K = -6009.414609
Free Energy 298K = -6009.595229
Lowest Frequencies = 12.9829 cm-1
Complex 8''' (anti) [S = 1]
C   4.17567  0.05844 -0.08952
C   4.94647 -0.60212 -1.07173
C   6.35097 -0.62338 -1.10616
C   7.05711  0.04768 -0.09454
C   6.35928  0.72447  0.91617
C   4.95208  0.71925  0.88391
C   2.94816 -3.37759 -0.84979
C   2.97937 -3.05501  0.66417
C   4.28376 -4.04055 -1.23609
C   2.14067 -1.93297 -3.50772
C   0.65526 -2.34274 -3.53586
C   2.99742 -2.95573 -4.27685
C   2.08500  1.34679  3.37082
C   0.56833  1.59531  3.45885
C   2.82204  2.07647  4.50596
C   2.82777  3.64291  1.35449
C   1.49528  4.34232  1.67465
C   3.97542  4.29792  2.14585
Cl -0.04079 -1.36067 -0.19380
H   2.35481  0.94164 -1.63611
O   4.30757 -1.31446 -2.08636
O   4.33472  1.44799  1.90376
P   2.72285 -1.69410 -1.73354
P   2.71872  1.78130  1.66001
Ti  1.93064  0.15648 -0.18081
H   6.86816 -1.16621 -1.91111
H   8.15816  0.04208 -0.09471
H   6.88271  1.26443  1.71901
H   2.01878 -2.61802  1.00789
H   3.79439 -2.34992  0.91996
H   3.13954 -3.99230  1.24064
H   4.34745 -4.26901 -2.31628
H   5.14966 -3.40347 -0.97225
H   4.38329 -4.99825 -0.67969
H   0.03648 -1.68609 -2.89775
H   0.49502 -3.38486 -3.20513
H   0.27756 -2.26025 -4.57731
H   4.07454 -2.70179 -4.23196
H   2.86157 -3.98729 -3.89695
H   2.69102 -2.95512 -5.34548
H   0.00075  1.16758  2.60726
H   0.17355  1.13478  4.38905
H   0.32414  2.67341  3.49356
H   3.92145  1.97277  4.41611
H   2.51498  1.64398  5.48311
H   2.56984  3.15481  4.53053
H   0.63443  3.83813  1.19614
H   1.30997  4.39866  2.76572
H   1.53269  5.38467  1.29096
H   4.94809  3.81623  1.93089
H   3.80985  4.26668  3.23923
H   4.04684  5.36644  1.84776
C  -4.13851 -0.11125 -0.12203
C  -4.85907  0.50752 -1.16658
C  -6.24507  0.37439 -1.36912
C  -6.98508 -0.39516 -0.45949
C  -6.34256 -1.01645  0.62280
C  -4.95119 -0.86579  0.75578
C  -1.87094  1.98860 -3.21720
C  -1.28296  0.57019 -3.37261
C  -2.86284  2.25741 -4.36672
C  -3.20120  3.60425 -0.87390
C  -1.97786  4.30712 -0.25585
C  -3.85521  4.48122 -1.95447
C  -2.76457 -3.53450  0.87560
C  -1.45354 -4.29220  1.15746
C  -3.97316 -4.36470  1.34941
C  -2.25664 -1.88475  3.47158
C  -0.71714 -1.89443  3.51363
C  -2.84185 -3.07366  4.25108
Cl  0.05942  1.70759 -0.18770
H  -2.02970  1.07130  1.70587
O  -4.20735  1.35045 -2.06826
O  -4.37834 -1.54254  1.83143
P  -2.72053  1.90251 -1.53287
P  -2.73673 -1.79581  1.65924
Ti -1.94546  0.18189  0.22311
H  -6.72318  0.89045 -2.21458
H  -8.07263 -0.50699 -0.59091
H  -6.89659 -1.62152  1.35550
H  -0.49152  0.38532 -2.61998
H  -2.06413 -0.21180 -3.26415
H  -0.82900  0.45342 -4.37914
H  -3.32949  3.25772 -4.29870
H  -3.67098  1.50321 -4.39889
H  -2.30604  2.21062 -5.32769
H  -1.57164  3.71969  0.58976
H  -1.15933  4.47559 -0.98062
H  -2.29590  5.29766  0.13520
H  -4.69797  3.95782 -2.44836
H  -3.13159  4.79882 -2.73108
H  -4.25927  5.40291 -1.48207
H  -0.56138 -3.69358  0.89225
H  -1.42856 -5.21833  0.54325
H  -1.36647 -4.59888  2.21821
H  -4.92931 -3.85185  1.13092
H  -3.97463 -5.33466  0.80584
H  -3.94388 -4.58776  2.43128
H  -0.30669 -1.03067  2.95823
H  -0.27904 -2.81474  3.08239
H  -0.37231 -1.81523  4.56662
H  -3.94738 -3.10103  4.18209
H  -2.44197 -4.04756  3.90797
H  -2.57542 -2.96783  5.32529
C  -2.77030 -0.56810  4.09626
H  -2.36845 -0.47666  5.12849
H  -2.44325  0.30935  3.50088
H  -3.87620 -0.55159  4.14790
C   1.77894 -4.33997 -1.12623
H   1.86503 -5.21836 -0.45006
H   0.79465 -3.87034 -0.93588
H   1.78959 -4.72260 -2.16538
C   2.29517 -0.54246 -4.16465
H   1.91310 -0.59189 -5.20714
H   1.73294  0.23303 -3.60942
H   3.35505 -0.22370 -4.19307
C   2.37442 -0.16985  3.45910
H   1.87187 -0.73331  2.64359
H   3.45906 -0.38431  3.40112
H   1.98675 -0.57112  4.41897
C   3.13423  3.74814 -0.15757
H   3.24956  4.81813 -0.43534
H   4.07432  3.22227 -0.42103
H   2.32764  3.30428 -0.77312
C  -2.90947 -3.30719 -0.64899
H  -2.05614 -2.73951 -1.06846
H  -2.94505 -4.29332 -1.16120
H  -3.83925 -2.75959 -0.89812
C  -4.21873  3.32565  0.25712
H  -4.47434  4.28815  0.75031
H  -5.15699  2.87676 -0.12191
H  -3.79419  2.64238  1.02156
C  -0.73143  3.02359 -3.25864
H  -0.19470  2.92151 -4.22624
H  -1.11111  4.06281 -3.20023
H   0.00721  2.86534 -2.45030

-----------------------------------

     Hydrogen Activation by 7

-----------------------------------
2
Enthalpy 0K = -1.167869
Enthalpy 298K = -1.164564
Free Energy 298K = -1.179379
Lowest Frequencies = 4313.5642 cm-1
H2 [S = 0]
H   0.00000  0.00000  0.37587
H   0.00000  0.00000 -0.37587

17
Enthalpy 0K = -197.480839
Enthalpy 298K = -197.472859
Free Energy 298K = -197.510004
Lowest Frequencies = 208.8077 cm-1
Neopentane [S = 0]
C  -0.09852  0.73625  1.35225
C   0.00000 -0.00025 -0.00044
C  -1.10791 -1.07070 -0.08401
C   1.38105 -0.67840 -0.11624
C  -0.17450  1.01228 -1.15106
H  -1.08360  1.23753  1.46496
H   0.68748  1.51628  1.44217
H  -1.06364 -1.62034 -1.04827
H  -2.11614 -0.61180 -0.00242
H  -1.00890 -1.81578  0.73397
H   1.48363 -1.21876 -1.08131
H   2.20100  0.06862 -0.05824
H   1.53662 -1.41460  0.70097
H  -0.10820  0.51129 -2.14024
H  -1.16160  1.51848 -1.09421
H   0.61008  1.79784 -1.11698
H   0.02254  0.03616  2.19657

85
Enthalpy 0K = -3202.193316
Enthalpy 298K = -3202.147693
Free Energy 298K = -3202.264933
Lowest Frequencies = 31.2612 cm-1
7(H2) [S = 1/2]
C  -0.07036 -1.77085 -0.12290
C   1.06448 -2.54540 -0.43955
C   1.05440 -3.94401 -0.58021
C  -0.14808 -4.63229 -0.35537
C  -1.30649 -3.92575  0.00573
C  -1.23375 -2.52623  0.11132
C   2.93068 -0.74782  1.85051
C   2.91186  0.55569  2.67143
C   1.91865 -1.74078  2.46854
C   4.32240 -1.40000  1.93958
C   3.88197  0.21618 -0.96312
C   4.47064  1.47824 -0.30496
C   4.97056 -0.85587 -1.17904
C   3.31267  0.58413 -2.34893
C  -3.38697  0.27500  1.73973
C  -2.31821  0.33684  2.85348
C  -4.01635  1.66834  1.54998
C  -4.45565 -0.74916  2.17527
C  -3.62384 -0.17639 -1.33505
C  -3.01276 -1.16431 -2.35504
C  -5.07272 -0.60847 -1.05373
C  -3.58844  1.25456 -1.91041
C  -0.62435  2.47248  0.26916
C   0.31827  3.70150  0.24455
C   1.11655  3.76751 -1.07026
C   1.30110  3.63050  1.42702
C  -0.52982  4.98947  0.37472
O   2.31917 -1.93426 -0.58433
O  -2.42371 -1.88377  0.46721
P   2.40215 -0.38794  0.04895
P  -2.47194 -0.24538  0.16377
Cl -0.02066  0.77426 -2.68100
Ti -0.03662  0.44331 -0.42450
H   1.98337 -4.47218 -0.84118
H  -0.18141 -5.72815 -0.45554
H  -2.26175 -4.43825  0.19248
H   3.61619  1.31647  2.28503
H   1.90446  1.01066  2.70546
H   3.20964  0.32745  3.71765
H   1.93847 -2.72478  1.96349
H   0.87537 -1.37519  2.43704
H   2.19360 -1.89648  3.53392
H   4.39539 -2.30040  1.29881
H   4.50104 -1.71864  2.98930
H   5.13573 -0.70030  1.66836
H   3.69003  2.23576 -0.08715
H   5.00853  1.25154  0.63664
H   5.20020  1.94612 -0.99972
H   4.53861 -1.79533 -1.57380
H   5.54193 -1.09044 -0.26491
H   5.69188 -0.47085 -1.93162
H   2.81045 -0.27780 -2.82998
H   2.57781  1.40803 -2.29817
H   4.14823  0.90873 -3.00494
H  -1.75662 -0.61646  2.93422
H  -2.81851  0.51614  3.82888
H  -1.59540  1.15752  2.68962
H  -4.87359  1.64604  0.84917
H  -4.39759  2.03461  2.52739
H  -3.28259  2.41112  1.17805
H  -5.29812 -0.82155  1.46627
H  -4.87056 -0.42991  3.15595
H  -4.02046 -1.75906  2.30012
H  -1.94697 -0.94765 -2.56106
H  -3.56775 -1.07575 -3.31329
H  -3.09484 -2.21128 -2.00454
H  -5.61476  0.10605 -0.40415
H  -5.62272 -0.65658 -2.01853
H  -5.11795 -1.61556 -0.59428
H  -3.97651  2.00904 -1.19859
H  -2.56226  1.54577 -2.20827
H  -4.22384  1.29523 -2.82110
H  -1.36408  2.57950 -0.56351
H  -1.23026  2.53126  1.19887
H   1.77307  4.66323 -1.09868
H   0.44470  3.79952 -1.95213
H   1.76118  2.87260 -1.18859
H   1.94765  4.53274  1.47725
H   0.76242  3.54554  2.39560
H   1.95853  2.74438  1.33045
H   0.10638  5.90203  0.36777
H  -1.25264  5.07320 -0.46419
H  -1.11101  4.98741  1.32157
H   0.10920  0.11800  1.49913
H   0.13951  0.91715  1.41687

85
Enthalpy 0K = -3202.192988
Enthalpy 298K = -3202.147841
Free Energy 298K = -3202.264665
Lowest Frequencies = -516.3481 cm-1
TS [S = 1/2]
C  -0.08689 -1.79492 -0.18274
C   1.04696 -2.58122 -0.47032
C   1.02564 -3.97891 -0.61717
C  -0.19038 -4.65303 -0.42218
C  -1.34780 -3.93581 -0.07873
C  -1.26112 -2.53750  0.03482
C   2.82929 -0.76748  1.87352
C   2.81573  0.55110  2.66869
C   1.75731 -1.70838  2.46993
C   4.19628 -1.45911  2.01831
C   3.88471  0.15455 -0.91760
C   4.47519  1.41262 -0.25407
C   4.96669 -0.93140 -1.09238
C   3.35593  0.51457 -2.32201
C  -3.32407  0.24454  1.77905
C  -2.22105  0.26330  2.86034
C  -3.95124  1.64596  1.65594
C  -4.38787 -0.78685  2.20887
C  -3.63809 -0.08509 -1.30651
C  -3.07279 -1.04821 -2.37548
C  -5.09093 -0.49314 -1.00947
C  -3.57754  1.36485 -1.82986
C  -0.57435  2.54224  0.26849
C   0.39963  3.74290  0.23189
C   1.27232  3.70965 -1.03461
C   1.30764  3.72422  1.47558
C  -0.43135  5.04784  0.23268
O   2.30671 -1.97717 -0.57048
O  -2.44509 -1.88508  0.39186
P   2.36673 -0.42360  0.05574
P  -2.45818 -0.23487  0.16367
Cl -0.00136  0.80497 -2.71711
Ti -0.02878  0.40509 -0.46103
H   1.95423 -4.51800 -0.85626
H  -0.23427 -5.74815 -0.52702
H  -2.31022 -4.43993  0.09351
H   3.55672  1.28538  2.29980
H   1.81623  1.02532  2.64763
H   3.06084  0.33539  3.73102
H   1.76342 -2.70571  1.99107
H   0.73671 -1.29346  2.37011
H   1.97762 -1.84484  3.55061
H   4.26499 -2.36701  1.38748
H   4.32843 -1.77314  3.07623
H   5.03967 -0.78650  1.77004
H   3.70028  2.17974 -0.05121
H   4.99336  1.18170  0.69751
H   5.22236  1.87070 -0.93671
H   4.53917 -1.86411 -1.50694
H   5.49527 -1.17599 -0.15516
H   5.72453 -0.55417 -1.81261
H   2.85300 -0.34679 -2.80387
H   2.63162  1.34913 -2.30068
H   4.21160  0.81782 -2.96227
H  -1.66356 -0.69463  2.89202
H  -2.68897  0.41765  3.85605
H  -1.49171  1.07819  2.69748
H  -4.83035  1.65299  0.98269
H  -4.29808  1.98139  2.65688
H  -3.22748  2.39934  1.28568
H  -5.24416 -0.83742  1.51411
H  -4.78207 -0.49285  3.20583
H  -3.95416 -1.80104  2.29738
H  -2.00695 -0.84832 -2.59881
H  -3.64637 -0.91248 -3.31712
H  -3.17075 -2.10496 -2.06059
H  -5.60133  0.20634 -0.31908
H  -5.66374 -0.48968 -1.96213
H  -5.15015 -1.51661 -0.58949
H  -3.91913  2.10406 -1.07906
H  -2.55215  1.63511 -2.15090
H  -4.23837  1.46019 -2.71805
H  -1.21763  2.55993 -0.64143
H  -1.27220  2.68731  1.12065
H   1.97390  4.57004 -1.06099
H   0.65492  3.73314 -1.95538
H   1.87374  2.77886 -1.07305
H   1.95656  4.62471  1.51543
H   0.71112  3.69528  2.41279
H   1.96496  2.83323  1.46740
H   0.22424  5.94527  0.20065
H  -1.10663  5.08908 -0.64788
H  -1.06028  5.11964  1.14562
H   0.17543  0.43689  1.38636
H  -0.00621  1.29661  1.11615

85
Enthalpy 0K = -3202.226767
Enthalpy 298K = -3202.180027
Free Energy 298K = -3202.303796
Lowest Frequencies = 17.0620 cm-1
(tBuPOCOP)Ti(H)Cl + Np [S = 1/2]
C  -0.00445 -2.06747 -0.06327
C   1.18494 -2.82850  0.03048
C   1.21337 -4.22965  0.14298
C  -0.00690 -4.92263  0.18421
C  -1.22622 -4.22877  0.13025
C  -1.19550 -2.82771  0.01827
C   3.07643 -0.19708  1.75514
C   3.42683  1.29687  1.87285
C   1.88059 -0.51677  2.67899
C   4.26422 -1.09178  2.15164
C   3.65821 -0.18843 -1.33369
C   3.62658  1.31932 -1.65599
C   5.08896 -0.64036 -0.99802
C   3.14445 -0.98956 -2.55218
C  -3.06323 -0.21221  1.76218
C  -1.86961 -0.57293  2.67385
C  -3.38091  1.28657  1.90752
C  -4.26698 -1.08899  2.15023
C  -3.66734 -0.16286 -1.32329
C  -3.16641 -0.95191 -2.55491
C  -5.09926 -0.60936 -0.98523
C  -3.62753  1.34878 -1.62596
C  -1.25336  3.88628 -0.28800
C   0.00589  4.48883  0.36707
C   1.25839  3.87274 -0.28718
C   0.00299  4.15074  1.87259
C   0.01408  6.01812  0.17161
O   2.43252 -2.20361  0.03264
O  -2.44226 -2.20101  0.00890
P   2.40788 -0.52558  0.02790
P  -2.41016 -0.52292  0.02581
Cl -0.00331  0.97542 -2.55498
Ti -0.00182  0.07452 -0.47425
H   2.17762 -4.75530  0.20320
H  -0.00773 -6.02044  0.27127
H  -2.19145 -4.75365  0.18072
H   4.33349  1.56001  1.29184
H   2.58948  1.93773  1.52948
H   3.62849  1.54639  2.93660
H   1.55964 -1.57438  2.59203
H   1.01583  0.13123  2.43276
H   2.17178 -0.33134  3.73504
H   4.04825 -2.16027  1.95454
H   4.44937 -0.97791  3.24165
H   5.19870 -0.82146  1.62775
H   2.61214  1.65186 -1.94996
H   3.96002  1.94148 -0.80297
H   4.31011  1.52315 -2.50791
H   5.12323 -1.69840 -0.67109
H   5.55196 -0.01052 -0.21355
H   5.71879 -0.54769 -1.90922
H   3.20389 -2.08046 -2.37446
H   2.09638 -0.73258 -2.80455
H   3.77253 -0.74359 -3.43484
H  -1.57924 -1.63824  2.57641
H  -2.14784 -0.38740  3.73340
H  -0.98886  0.05247  2.42712
H  -4.28063  1.58089  1.33083
H  -3.57822  1.52056  2.97561
H  -2.52830  1.91402  1.57678
H  -5.20056 -0.78428  1.64392
H  -4.43773 -0.99786  3.24471
H  -4.07787 -2.15712  1.92512
H  -2.11835 -0.69857 -2.81074
H  -3.79856 -0.69081 -3.43027
H  -3.23195 -2.04451 -2.39023
H  -5.55500  0.01599 -0.19303
H  -5.73243 -0.50423 -1.89276
H  -5.13893 -1.67016 -0.66805
H  -3.95402  1.96148 -0.76341
H  -2.61201  1.67933 -1.91851
H  -4.31263  1.56839 -2.47268
H  -1.27546  4.08075 -1.38097
H  -2.18022  4.30939  0.15551
H   2.19004  4.28428  0.15679
H   1.28299  4.06435 -1.38035
H   1.26300  2.77165 -0.13904
H   0.90327  4.56052  2.37893
H  -0.89144  4.57386  2.37816
H  -0.00515  3.04923  2.01808
H   0.91354  6.47729  0.63496
H   0.01586  6.28427 -0.90697
H  -0.88100  6.48664  0.63405
H  -0.01422  1.15576  0.88741
H  -1.27154  2.79323 -0.14183

68
Enthalpy 0K = -3004.733699
Enthalpy 298K = -3004.695661
Free Energy 298K = -3004.800293
Lowest Frequencies = 14.9640 cm-1
(tBuPOCOP)Ti(H)Cl [S = 1/2]
C  -0.00014 -0.99195 -0.90287
C   1.18873 -1.60502 -1.36451
C   1.21890 -2.70131 -2.24429
C  -0.00014 -3.23922 -2.68583
C  -1.21921 -2.70024 -2.24567
C  -1.18905 -1.60399 -1.36585
C   3.06930 -0.84221  1.68948
C   3.41285  0.17806  2.78947
C   1.86608 -1.69761  2.14462
C   4.25617 -1.77181  1.38278
C   3.65616  1.26512 -0.56460
C   3.63983  2.57668  0.24729
C   5.08239  0.69653 -0.64877
C   3.12944  1.53157 -1.99372
C  -3.06781 -0.84481  1.68809
C  -1.86402 -1.70062  2.14097
C  -3.41082  0.17360  2.78998
C  -4.25460 -1.77432  1.38078
C  -3.65718  1.26606 -0.56197
C  -3.13237  1.53448 -1.99141
C  -5.08357  0.69768 -0.64502
C  -3.63974  2.57651  0.25172
O   2.43777 -1.14560 -0.94227
O  -2.43814 -1.14343 -0.94494
P   2.40747  0.08580  0.19464
P  -2.40749  0.08591  0.19424
Cl -0.00034  2.96183 -0.59917
Ti -0.00010  0.87045  0.25981
H   2.18421 -3.11970 -2.56509
H  -0.00012 -4.09732 -3.37601
H  -2.18451 -3.11779 -2.56755
H   4.33136  0.75192  2.55338
H   2.57767  0.89166  2.95064
H   3.59145 -0.35679  3.74697
H   1.54804 -2.41776  1.36410
H   1.00243 -1.05015  2.39759
H   2.14618 -2.27510  3.05170
H   4.04241 -2.42640  0.51498
H   4.43855 -2.42412  2.26411
H   5.19175 -1.21933  1.18125
H   2.61939  3.00288  0.31726
H   4.02975  2.43985  1.27434
H   4.28537  3.32581 -0.25942
H   5.10394 -0.29525 -1.14241
H   5.55487  0.60699  0.34878
H   5.71169  1.38750 -1.25052
H   3.16311  0.61612 -2.61535
H   2.08877  1.91258 -1.98734
H   3.76748  2.30392 -2.47393
H  -1.54696 -2.42010  1.35946
H  -2.14302 -2.27885  3.04792
H  -1.00001 -1.05349  2.39342
H  -4.32959  0.74767  2.55544
H  -3.58870 -0.36285  3.74672
H  -2.57564  0.88706  2.95171
H  -5.19059 -1.22186  1.18113
H  -4.43589 -2.42834  2.26107
H  -4.04136 -2.42723  0.51158
H  -2.09154  1.91507 -1.98589
H  -3.77077  2.30782 -2.46953
H  -3.16724  0.61998 -2.61436
H  -5.55469  0.60667  0.35305
H  -5.71364  1.38960 -1.24486
H  -5.10589 -0.29335 -1.14012
H  -4.02798  2.43821  1.27921
H  -2.61923  3.00272  0.32066
H  -4.28619  3.32625 -0.25293
H  -0.00084  0.90166  2.00919

-----------------------------------

     Dimerization Reactions

-----------------------------------

21
Enthalpy 0K = -3296.584277
Enthalpy 298K = -3296.567064
Free Energy 298K = -3296.629274
Lowest Frequencies = 32.9626 cm-1
(HPOCOP)TiCl3 [S = 0]
C  -1.14224 -0.24441 -0.03121
C  -1.62061 -1.58039 -0.05999
C  -2.97604 -1.93395  0.01503
C  -3.93248 -0.91421  0.12544
C  -3.53467  0.43110  0.14914
C  -2.16735  0.72826  0.06229
H   1.16812 -2.77293  1.32677
H   1.54783 -2.93722 -0.83097
H  -0.09793  3.66252  0.08081
H  -0.59019  2.80459 -1.85972
O  -0.71930 -2.65010 -0.15278
O  -1.85290  2.09718  0.05922
P   0.83639 -2.14172  0.09872
P  -0.33671  2.39294 -0.51404
Cl  0.91813  1.31545  2.04014
Cl  3.09290 -0.73168  0.51097
Cl  1.49737  0.43595 -2.19646
Ti  1.00814  0.29816  0.01217
H  -3.26117 -2.99546 -0.00543
H  -5.00108 -1.17010  0.18797
H  -4.26466  1.25029  0.21809

42
Enthalpy 0K = -6593.220461
Enthalpy 298K = -6593.184979
Free Energy 298K = -6593.289357
Lowest Frequencies = 15.9595 cm-1
[(HPOCOP)TiCl3]2 [S = 0]
C   4.22548  0.00006 -0.13378
C   4.99551  1.17983 -0.22162
C   6.38931  1.21304 -0.37758
C   7.08732  0.00008 -0.45514
C   6.38932 -1.21289 -0.37758
C   4.99552 -1.17969 -0.22164
H   2.27968  3.17870 -1.04153
H   2.51234  3.21481  1.12387
H   2.27958 -3.17873 -1.04109
H   2.51267 -3.21470  1.12424
Cl  0.00004  1.63727  0.40189
Cl  2.29054  0.00006  2.37749
Cl  1.75977 -0.00059 -2.12585
O   4.38032  2.44564 -0.15505
O   4.38035 -2.44551 -0.15513
P   2.75318  2.35540  0.01676
P   2.75323 -2.35534  0.01705
Ti  1.96471  0.00002  0.13048
H   6.90291  2.18331 -0.43588
H   8.18086  0.00008 -0.57737
H   6.90293 -2.18316 -0.43586
C  -4.22549 -0.00000 -0.13379
C  -4.99551 -1.17978 -0.22155
C  -6.38931 -1.21300 -0.37748
C  -7.08733 -0.00005 -0.45512
C  -6.38934  1.21292 -0.37766
C  -4.99553  1.17975 -0.22173
H  -2.51226 -3.21492  1.12366
H  -2.27965 -3.17838 -1.04169
H  -2.51273  3.21454  1.12434
H  -2.27956  3.17898 -1.04099
Cl -0.00004 -1.63723  0.40211
Cl -1.75979  0.00014 -2.12585
Cl -2.29060 -0.00001  2.37749
O  -4.38031 -2.44557 -0.15491
O  -4.38036  2.44557 -0.15532
P  -2.75315 -2.35530  0.01678
P  -2.75326  2.35538  0.01698
Ti -1.96463  0.00005  0.13050
H  -6.90290 -2.18329 -0.43568
H  -8.18087 -0.00007 -0.57733
H  -6.90294  2.18319 -0.43603

33
Enthalpy 0K = -3453.702090
Enthalpy 298K = -3453.677818
Free Energy 298K = -3453.754474
Lowest Frequencies = 26.7326 cm-1
(MePOCOP)TiCl3 [S = 0]
C  -0.40658  1.19550 -0.00886
C   0.45318  2.29850  0.18154
C   0.04182  3.64009  0.14639
C  -1.31200  3.91817 -0.09539
C  -2.22479  2.87035 -0.29078
C  -1.75582  1.54800 -0.23965
O   1.81969  2.07965  0.40810
O  -2.72698  0.55434 -0.42614
P   2.27542  0.53005  0.04748
P  -2.27746 -0.92246  0.16988
Cl -0.30444 -1.07040 -2.26346
Cl  2.03465 -2.42991 -0.34467
Cl  0.23915 -1.25027  2.21212
Ti  0.27617 -0.92890 -0.05273
H   0.77960  4.44114  0.29842
H  -1.65999  4.96193 -0.12959
H  -3.29281  3.06006 -0.47168
C  -3.31637 -2.03304 -0.82016
H  -4.37840 -1.72027 -0.77182
H  -2.96002 -2.01762 -1.86692
H  -3.21624 -3.06226 -0.42063
C  -3.04694 -0.94618  1.81917
H  -2.86942 -1.93352  2.28966
H  -2.55772 -0.17730  2.44662
H  -4.13459 -0.74755  1.74647
C   3.55433  0.23181  1.29231
H   4.05279 -0.72802  1.05971
H   4.28919  1.06093  1.29346
H   3.06746  0.15100  2.28251
C   3.13476  0.70056 -1.54560
H   2.39296  1.00031 -2.31060
H   3.93642  1.46219 -1.47590
H   3.55513 -0.28375 -1.82753

66
Enthalpy 0K = -6907.456370
Enthalpy 298K = -6907.406815
Free Energy 298K = -6907.539816
Lowest Frequencies = 10.5281 cm-1
[(MePOCOP)TiCl3]2 [S = 0]
C  -4.26945 -0.01043 -0.14439
C  -5.06964  1.14992 -0.08511
C  -6.46535  1.16522 -0.24261
C  -7.13127 -0.04582 -0.47680
C  -6.39989 -1.23947 -0.54973
C  -5.00596 -1.18961 -0.38400
C  -2.36777  3.64183  1.14961
H  -2.44425  3.19639  2.15939
H  -3.04863  4.51163  1.06337
C  -2.60557  3.17777 -1.69260
H  -1.52055  3.23140 -1.90584
H  -3.05406  4.19057 -1.71025
C  -2.94512 -3.15722  1.76011
H  -1.94144 -3.18335  2.22719
H  -3.35960 -4.18136  1.67774
C  -2.03507 -3.62965 -0.93555
H  -1.11992 -4.01002 -0.44651
H  -2.75009 -4.46156 -1.09080
Cl  0.00363  1.59478  0.13010
Cl -1.80229 -0.22668 -2.14264
Cl -2.32104  0.24540  2.37041
O  -4.47929  2.40025  0.13595
O  -4.34961 -2.42367 -0.46559
P  -2.84199  2.38486 -0.07154
P  -2.80807 -2.37303  0.12366
Ti -2.00365  0.01464  0.11567
H  -7.00370  2.12240 -0.18641
H  -8.22454 -0.05940 -0.60335
H  -6.88750 -2.20924 -0.72571
H  -1.32373  3.95807  0.97258
H  -3.07722  2.53569 -2.46059
H  -3.60203 -2.52637  2.38865
H  -1.76927 -3.16836 -1.90522
C   4.27317 -0.02007 -0.13726
C   5.00701 -1.19783 -0.39215
C   6.40279 -1.25110 -0.54158
C   7.13922 -0.06334 -0.43423
C   6.47641  1.14585 -0.18247
C   5.07886  1.13430 -0.04263
C   2.03086 -3.55019 -1.14685
H   1.95455 -3.05646 -2.13384
H   2.65885 -4.45981 -1.22094
C   2.85109 -3.26607  1.60992
H   1.82753 -3.33258  2.02643
H   3.28243 -4.27853  1.48280
C   2.62945  3.22647 -1.60508
H   1.54529  3.29883 -1.81689
H   3.08865  4.23452 -1.59026
C   2.38272  3.60097  1.24901
H   1.33462  3.91289  1.08881
H   3.05589  4.47849  1.18311
Cl -0.00143 -1.50786  0.60691
Cl  2.33005  0.18261  2.37033
Cl  1.80726 -0.15298 -2.15602
O   4.34830 -2.42760 -0.50827
O   4.49347  2.38277  0.20156
P   2.78514 -2.38304  0.01997
P   2.85697  2.38135 -0.00930
Ti  2.00681  0.01150  0.11142
H   6.88758 -2.21946 -0.73252
H   8.23391 -0.08004 -0.54741
H   7.01868  2.09874 -0.09818
H   1.01605 -3.81428 -0.79986
H   3.47097 -2.67020  2.30668
H   3.09510  2.60418 -2.39273
H   2.46950  3.12759  2.24514

57
Enthalpy 0K = -3767.780877
Enthalpy 298K = -3767.745503
Free Energy 298K = -3767.845383
Lowest Frequencies = 24.6726 cm-1
(iPrPOCOP)TiCl3 [S = 0]
C  -0.04313  1.37076 -0.00728
C  -1.16102  2.14112 -0.38406
C  -1.19084  3.54450 -0.39548
C  -0.03780  4.23825  0.00542
C   1.10842  3.53358  0.40502
C   1.08025  2.12861  0.38559
C  -3.68428 -0.84906 -1.10622
C  -3.16616 -1.07713 -2.53524
C  -5.02829 -0.10277 -1.08881
C  -2.99051  0.20395  1.64855
C  -3.54667 -1.11540  2.20555
C  -3.92434  1.40808  1.83418
C   3.31341  0.30232 -1.46532
C   3.87909 -0.99927 -2.05467
C   4.33753  1.44425 -1.41202
C   3.51656 -0.84066  1.35899
C   3.50573 -2.36653  1.15594
C   4.92633 -0.25249  1.49476
Cl -1.08383 -2.92919  0.01198
Cl  0.27935 -0.91876  2.25997
Cl  0.34816 -0.97521 -2.27657
O  -2.34961  1.48331 -0.73940
O   2.26168  1.48481  0.77631
P  -2.38088 -0.04094 -0.09034
P   2.41698 -0.03186  0.12135
Ti -0.01716 -0.87404 -0.02623
H  -2.10697  4.07037 -0.70145
H  -0.03339  5.33905  0.00905
H   2.02407  4.05374  0.72256
H  -3.79474 -1.83933 -0.61158
H  -2.25129 -1.69843 -2.54346
H  -2.93224 -0.11548 -3.03547
H  -3.94540 -1.59435 -3.13246
H  -5.48605 -0.07846 -0.08165
H  -4.91572  0.94115 -1.44440
H  -5.74146 -0.61592 -1.76733
H  -2.04058  0.42183  2.18091
H  -2.84007 -1.95522  2.04913
H  -4.51613 -1.38340  1.73670
H  -3.71942 -1.01695  3.29706
H  -3.48827  2.33448  1.41259
H  -4.91668  1.25425  1.36794
H  -4.08657  1.57353  2.92006
H   2.46671  0.62294 -2.11176
H   3.12735 -1.81437 -2.05667
H   4.18746 -0.83345 -3.10758
H   4.77333 -1.34486 -1.49683
H   3.90928  2.35707 -0.95475
H   4.65587  1.69851 -2.44511
H   5.24582  1.16857 -0.84221
H   2.94588 -0.62184  2.28828
H   2.47188 -2.76531  1.09963
H   4.04364 -2.66938  0.23596
H   4.00512 -2.86214  2.01399
H   4.90501  0.84791  1.61989
H   5.55947 -0.49277  0.61687
H   5.42511 -0.68489  2.38788

114
Enthalpy 0K = -7535.611223
Enthalpy 298K = -7535.540512
Free Energy 298K = -7535.714680
Lowest Frequencies = 7.8138 cm-1
[(iPrPOCOP)TiCl3]2 [S = 0]
C  -4.28166  0.03879 -0.01833
C  -5.07131  1.18428  0.21088
C  -6.47562  1.20385  0.18389
C  -7.15903  0.01224 -0.10032
C  -6.43665 -1.16290 -0.35173
C  -5.03207 -1.11893 -0.30282
C  -2.23102  3.91086  0.61249
C  -1.99851  3.64986  2.10879
C  -3.07615  5.17347  0.37853
C  -3.16940  2.75076 -2.00777
C  -1.85704  3.25570 -2.62637
C  -4.40003  3.59850 -2.35546
C  -3.31129 -3.04610  1.83893
C  -2.11230 -3.25393  2.77721
C  -4.26599 -4.24811  1.79050
C  -2.05943 -3.66528 -0.91802
C  -1.32079 -4.76396 -0.14075
C  -3.02193 -4.25234 -1.96173
Cl  0.01023  1.57489  0.15635
Cl -1.83123 -0.35172 -2.12081
Cl -2.25863  0.22179  2.39578
O  -4.44292  2.41246  0.44306
O  -4.37786 -2.32655 -0.53877
P  -2.91686  2.40219 -0.20072
P  -2.87305 -2.38119  0.15993
Ti -2.00699  0.02576  0.14179
H  -7.00688  2.14851  0.37069
H  -8.25934  0.00042 -0.12912
H  -6.93872 -2.11598 -0.57325
H  -1.24490  4.03626  0.11617
H  -1.29950  2.80985  2.27700
H  -2.94969  3.40781  2.62380
H  -1.57447  4.56022  2.58106
H  -3.09509  5.47846 -0.68459
H  -4.12155  5.03059  0.71767
H  -2.64343  6.01502  0.95938
H  -3.34450  1.72456 -2.39410
H  -1.00704  2.59253 -2.36991
H  -1.60946  4.28425 -2.29079
H  -1.94327  3.27561 -3.73220
H  -5.31335  3.21597 -1.85938
H  -4.28090  4.66347 -2.07822
H  -4.56898  3.55633 -3.45219
H  -3.87834 -2.16602  2.22086
H  -1.40911 -2.39971  2.74686
H  -2.47593 -3.35168  3.82123
H  -1.55237 -4.17717  2.53333
H  -5.12715 -4.06155  1.12019
H  -4.66204 -4.45020  2.80811
H  -3.75511 -5.17029  1.44738
H  -1.30236 -3.05657 -1.45403
H  -0.61046 -4.35034  0.59949
H  -2.02003 -5.43899  0.39096
H  -0.74266 -5.38803 -0.85401
H  -3.47302 -3.46479 -2.59270
H  -3.84552 -4.82475 -1.49037
H  -2.45572 -4.94410 -2.62100
C   4.26003 -0.05956 -0.21899
C   4.93598 -1.13337 -0.83142
C   6.32187 -1.17355 -1.05753
C   7.10208 -0.08439 -0.63976
C   6.49425  1.01216 -0.01079
C   5.10116  0.99668  0.17873
C   1.90482 -3.66467 -1.23232
C   1.28202 -3.08907 -2.51261
C   2.73530 -4.92667 -1.51621
C   3.40661 -3.12387  1.31730
C   2.24701 -3.82964  2.03750
C   4.68049 -3.97440  1.21782
C   3.20803  3.34902 -1.21638
C   1.91004  3.72088 -1.94654
C   4.16708  4.53423 -1.03035
C   2.36043  3.40276  1.74977
C   1.46477  4.57253  1.32041
C   3.50317  3.86185  2.66953
Cl  0.00799 -1.50958  0.47094
Cl  2.31503 -0.00053  2.33260
Cl  1.86830  0.19223 -2.22369
O   4.20876 -2.26911 -1.20805
O   4.54792  2.12772  0.77917
P   2.83224 -2.37956 -0.29135
P   2.96370  2.35392  0.33401
Ti  2.00041  0.00905  0.04179
H   6.76722 -2.05600 -1.53979
H   8.19064 -0.09182 -0.80313
H   7.07547  1.88415  0.32299
H   1.08275 -3.92046 -0.53465
H   0.61506 -2.23199 -2.30201
H   2.06087 -2.74228 -3.22081
H   0.68770 -3.87909 -3.01841
H   3.04292 -5.44869 -0.59040
H   3.64821 -4.68790 -2.09733
H   2.12812 -5.63800 -2.11505
H   3.65122 -2.20904  1.89735
H   1.35658 -3.17507  2.11946
H   1.94757 -4.76530  1.52062
H   2.55726 -4.10341  3.06713
H   5.49855 -3.42990  0.70797
H   4.51784 -4.92809  0.67901
H   5.02873 -4.22414  2.24232
H   3.72231  2.57615 -1.83337
H   1.24476  2.84475 -2.06087
H   2.15283  4.09604 -2.96261
H   1.35036  4.51877 -1.42156
H   5.09872  4.23070 -0.51479
H   4.44486  4.95030 -2.02185
H   3.70111  5.35441 -0.44774
H   1.73343  2.67794  2.31187
H   0.63408  4.24085  0.67109
H   2.03335  5.36033  0.78784
H   1.01707  5.03763  2.22281
H   4.07671  3.00590  3.06958
H   4.21250  4.53220  2.14434
H   3.07137  4.42269  3.52536

69
Enthalpy 0K = -3924.811018
Enthalpy 298K = -3924.770792
Free Energy 298K = -3924.878063
Lowest Frequencies = 16.2664 cm-1
(tBuPOCOP)TiCl3 [S = 0]
C  -0.08803  1.36134 -0.42324
C   1.00259  2.23020 -0.21697
C   0.96559  3.61659 -0.45346
C  -0.22173  4.18542 -0.93488
C  -1.35566  3.38313 -1.14440
C  -1.26928  2.01073 -0.86873
C   3.69481 -0.04422 -1.19015
C   4.53326 -1.32862 -1.06110
C   4.61217  1.19786 -1.18076
C   2.91645 -0.05794 -2.52323
C   3.09286 -0.23842  1.89009
C   4.45861  0.44685  2.08831
C   2.08290  0.38228  2.87983
C   3.20262 -1.75549  2.13744
C  -3.83761 -1.10534 -0.70588
C  -3.74627 -1.10857 -2.24667
C  -5.25976 -0.63899 -0.33790
C  -3.57393 -2.53376 -0.17560
C  -2.94102  0.70860  1.66886
C  -1.71070  1.39168  2.31132
C  -4.01205  1.80080  1.45990
C  -3.45097 -0.37995  2.63593
O   2.21836  1.73486  0.24379
O  -2.45839  1.28741 -0.99575
P   2.38480  0.08021  0.17661
P  -2.43023 -0.05598 -0.00988
Cl -0.47947 -0.85167 -2.54530
Cl  1.38990 -2.74223 -0.72490
Cl -0.45278 -1.81780  1.70274
Ti  0.03570 -0.85314 -0.33763
H   1.86453  4.22244 -0.26890
H  -0.26988  5.26663 -1.13619
H  -2.30923  3.80721 -1.49106
H   3.89615 -2.23241 -1.02291
H   5.18918 -1.41118 -1.95401
H   5.19001 -1.31311 -0.16931
H   4.04032  2.13258 -1.33132
H   5.32861  1.09573 -2.02361
H   5.20165  1.29913 -0.25203
H   2.23347  0.81098 -2.61505
H   3.64325 -0.00478 -3.36149
H   2.31779 -0.98002 -2.63928
H   5.25294 -0.00251  1.46241
H   4.41051  1.53415  1.88118
H   4.76286  0.31990  3.14935
H   1.08336 -0.08176  2.78606
H   1.98451  1.47554  2.73572
H   2.44272  0.19867  3.91412
H   2.22423 -2.26026  2.02664
H   3.91795 -2.24471  1.45030
H   3.56244 -1.91835  3.17584
H  -2.79741 -1.53885 -2.61003
H  -4.58044 -1.72925 -2.63815
H  -3.84490 -0.08911 -2.66687
H  -5.46502 -0.65433  0.74792
H  -5.98364 -1.33206 -0.81782
H  -5.46959  0.37692 -0.72613
H  -3.61302 -2.59584  0.92929
H  -4.34491 -3.22121 -0.58338
H  -2.58105 -2.90886 -0.49677
H  -0.86073  0.69751  2.42661
H  -1.36747  2.26843  1.73246
H  -2.00457  1.74616  3.32265
H  -4.97621  1.40790  1.09461
H  -3.66501  2.58103  0.75563
H  -4.20060  2.29084  2.43925
H  -4.37296 -0.87818  2.28224
H  -2.68208 -1.15351  2.82040
H  -3.69056  0.09982  3.60907

138
Enthalpy 0K = -7849.649672
Enthalpy 298K = -7849.569612
Free Energy 298K = -7849.754799
Lowest Frequencies = 13.6728 cm-1
[(tBuPOCOP)TiCl3]2 [S = 0]
C   4.34812 -0.00040 -0.00063
C   5.13467 -1.17455  0.04256
C   6.54039 -1.20635  0.05949
C   7.24964 -0.00106 -0.00133
C   6.54093  1.20457 -0.06174
C   5.13521  1.17338 -0.04409
C   2.50291 -4.10340  0.26869
C   2.04951 -3.72917  1.69249
C   3.69253 -5.07934  0.41689
C   3.32566 -2.84429 -2.43877
C   1.97144 -2.75883 -3.17638
C   3.99785 -4.20236 -2.72071
C   3.32840  2.84282  2.43895
C   1.97453  2.75794  3.17723
C   4.00146  4.20045  2.72054
C   2.50424  4.10309 -0.26760
C   1.36307  4.78501  0.50853
C   3.69373  5.07922 -0.41594
Cl -0.00257 -1.54312 -0.14387
Cl  1.97496  0.51635 -2.20859
Cl  1.97559 -0.51687  2.20826
O   4.54467 -2.43325  0.03447
O   4.54571  2.43234 -0.03536
P   3.01520 -2.49474 -0.59727
P   3.01668  2.49410  0.59752
Ti  2.08316 -0.00001 -0.00017
H   7.04904 -2.18077  0.09000
H   8.35028 -0.00133 -0.00162
H   7.04999  2.17877 -0.09242
H   1.17953 -3.05130  1.69417
H   2.86489 -3.23387  2.25404
H   1.77374 -4.65767  2.23601
H   4.09539 -5.43495 -0.54618
H   4.51952 -4.62909  0.99635
H   3.32757 -5.96765  0.97639
H   1.43803 -1.81335 -2.96513
H   1.29928 -3.59682 -2.91253
H   2.15484 -2.80770 -4.27106
H   4.95342 -4.31095 -2.17080
H   3.35094 -5.06931 -2.49076
H   4.23290 -4.25005 -3.80590
H   1.44060  1.81272  2.96610
H   2.15854  2.80656  4.27183
H   1.30264  3.59627  2.91385
H   4.95658  4.30864  2.16979
H   4.23752  4.24795  3.80554
H   3.35470  5.06769  2.49128
H   0.53355  4.08734  0.72695
H   1.70986  5.21713  1.46577
H   0.96029  5.62070 -0.10082
H   4.52092  4.62883 -0.99500
H   4.09640  5.43540  0.54702
H   3.32871  5.96717 -0.97596
C  -4.29685  0.00057 -0.00015
C  -5.06594  0.92544 -0.73133
C  -6.47090  0.93032 -0.77906
C  -7.17580  0.00115 -0.00047
C  -6.47145 -0.92829  0.77828
C  -5.06649 -0.92396  0.73088
C  -2.30098  3.42828 -2.16214
C  -1.45429  2.52981 -3.08629
C  -3.45404  4.02568 -2.99710
C  -3.54001  3.56034  0.69351
C  -2.29834  3.96339  1.51559
C  -4.29882  4.79879  0.17663
C  -3.54094 -3.55939 -0.69359
C  -2.29915 -3.96287 -1.51525
C  -4.30022 -4.79759 -0.17684
C  -2.30269 -3.42761  2.16256
C  -1.38743 -4.54602  1.64030
C  -3.45613 -4.02442  2.99740
Cl -0.00170  1.54286  0.14474
Cl -2.13517  0.42312  2.24315
Cl -2.13481 -0.42247 -2.24329
O  -4.43809  1.97194 -1.40766
O  -4.43916 -1.97066  1.40738
P  -2.98792  2.39475 -0.71320
P  -2.98894 -2.39396  0.71333
Ti -2.03899  0.00009 -0.00005
H  -6.98558  1.69340 -1.38101
H  -8.27660  0.00136 -0.00062
H  -6.98657 -1.69115  1.38014
H  -0.63955  2.01190 -2.54570
H  -2.06884  1.76304 -3.59043
H  -0.99606  3.17298 -3.86787
H  -4.11518  4.69187 -2.41482
H  -4.07764  3.23493 -3.45318
H  -3.00404  4.62584 -3.81737
H  -1.74863  3.07412  1.88138
H  -1.59677  4.59825  0.94612
H  -2.63081  4.54461  2.40221
H  -5.16984  4.50656 -0.44314
H  -3.66893  5.49581 -0.40604
H  -4.68806  5.36201  1.05209
H  -1.74914 -3.07382 -1.88109
H  -2.63153 -4.54421 -2.40183
H  -1.59787 -4.59778 -0.94547
H  -5.17125 -4.50514  0.44280
H  -4.68943 -5.36077 -1.05233
H  -3.67051 -5.49470  0.40594
H  -0.58251 -4.13811  1.00897
H  -1.92414 -5.32591  1.07045
H  -0.90703 -5.04210  2.50969
H  -4.07992 -3.23340  3.45274
H  -4.11700 -4.69100  2.41523
H  -3.00650 -4.62410  3.81822
C  -4.51860 -2.79843 -1.62079
H  -5.48484 -2.59023 -1.12558
H  -4.10446 -1.84550 -1.99296
H  -4.72134 -3.44906 -2.49861
C   4.30401 -1.75985 -2.94869
H   4.38889 -1.86217 -4.05165
H   3.96668 -0.73247 -2.72947
H   5.31428 -1.89469 -2.51642
C  -1.38539  4.54626 -1.63950
H  -0.90443  5.04213 -2.50871
H  -1.92198  5.32637 -1.06984
H  -0.58090  4.13799 -1.00786
C  -4.51823  2.79968  1.62037
H  -4.10461  1.84652  1.99254
H  -4.72093  3.45031  2.49820
H  -5.48444  2.59196  1.12488
C  -1.45583 -2.52927  3.08668
H  -0.64050 -2.01216  2.54621
H  -2.07008 -1.76187  3.59024
H  -0.99837 -3.17241  3.86874
C   1.36166 -4.78567 -0.50699
H   0.95914 -5.62122  0.10276
H   0.53204 -4.08816 -0.72540
H   1.70822 -5.21805 -1.46419
C   2.05068  3.72908 -1.69144
H   1.18063  3.05132 -1.69316
H   1.77501  4.65763 -2.23490
H   2.86602  3.23375 -2.25303
C   4.30632  1.75763  2.94805
H   5.31653  1.89214  2.51553
H   4.39163  1.85929  4.05104
H   3.96840  0.73056  2.72834
