6
Ethylene Energy: E(SCF)=-78.5858252595 a.u.
C         -3.23326       -0.07017        0.03982
H         -2.74883       -1.04380        0.04489
H         -4.31832       -0.07175        0.11269
C         -2.53671        1.06080       -0.05048
H         -3.02114        2.03443       -0.05554
H         -1.45166        1.06237       -0.12336
21
CrCp2	Energy: E(SCF)=-473.390073085 a.u.
C         -1.74634        0.30574        1.18283
C         -1.82695        1.21261        0.07501
C         -1.78624       -1.02897        0.65288
H         -1.70606        0.57777        2.22923
C         -1.92020        0.44273       -1.11779
H         -1.81590        2.29343        0.13306
C         -1.89420       -0.93123       -0.76680
H         -1.76012       -1.94595        1.22695
H         -1.95002        0.83738       -2.12598
H         -1.91229       -1.76192       -1.46127
C          1.82696        1.21261        0.07502
C          1.74634        0.30573        1.18283
C          1.92020        0.44274       -1.11778
C          1.78624       -1.02898        0.65287
H          1.70606        0.57775        2.22923
C          1.89419       -0.93123       -0.76681
H          1.95002        0.83740       -2.12597
H          1.76011       -1.94596        1.22693
H          1.91229       -1.76190       -1.46129
H          1.81590        2.29342        0.13308
Cr         0.00000       -0.00050       -0.01323
19
I	Energy: E(SCF)=-872.281225747 a.u.
Cr        -1.20727       -0.83808       -0.59403
O         -2.65470       -1.47924        0.40234
C         -0.83976        0.61326       -2.41018
C         -0.31970        1.19424       -1.20154
C         -0.09503       -0.55002       -2.68320
H         -1.66788        0.99958       -2.99131
C          0.78578        0.41446       -0.77066
H         -0.67680        2.10544       -0.73656
C          0.88333       -0.69884       -1.64524
H         -0.24786       -1.23061       -3.51186
H          1.39579        0.59776        0.10473
H          1.61057       -1.49943       -1.57521
Si        -3.11739       -1.57668        1.95375
O         -4.13687       -2.87949        2.16701
H         -4.04376       -3.58591        1.51299
O         -1.73332       -1.66846        2.87335
H         -1.84979       -1.53909        3.82515
O         -3.96117       -0.27404        2.55078
H         -4.92089       -0.31970        2.43718
31
I-OH	Energy: E(SCF)=-1905.11865806 a.u.
Si        -0.83076        2.16944       -0.73875
O          2.33047        1.95457        0.88549
Si         1.21722        0.80211        1.24627
O         -0.18638        0.99523        0.36695
O          0.33458        2.53640       -1.84160
O          0.76068        0.89511        2.81871
O          3.32008        0.01986       -1.08501
O          1.80075       -0.69606        0.87428
O          3.63341       -2.47344       -0.14864
Si         2.52212       -1.30574       -0.47402
O          1.41000       -1.97550       -1.48920
O         -2.06016        1.25485       -1.22095
Cr        -1.77142       -0.32529       -0.16226
O         -1.14810        3.58811        0.04810
H         -1.93497        3.61487        0.61076
H          1.46107        0.96197        3.48280
H          2.91050        1.70818        0.14027
H          3.82624       -0.08808       -1.90286
H          3.33056       -3.38952       -0.22253
H          0.69837        3.43152       -1.77784
C         -1.55213       -2.40218        0.75575
C         -2.54326       -1.69461        1.48818
C         -1.98933       -2.52339       -0.59406
H         -0.60942       -2.75864        1.15185
C         -3.60086       -1.36622        0.59952
H         -2.48174       -1.41526        2.53282
C         -3.25769       -1.87344       -0.68809
H         -1.48078       -3.05411       -1.38869
H         -4.49642       -0.81234        0.84998
H         -3.84713       -1.76059       -1.58966
H          0.51450       -1.58636       -1.49447
25
I-Et	Energy: E(SCF)=-950.893603900 a.u.
Cr        11.17231        6.39345       16.06664
Si        10.14419        3.38751       16.83096
O         10.93648        4.49684       15.97532
O         10.60110        3.51913       18.43021
O          8.47629        3.49826       16.85702
O         10.42860        1.85908       16.21021
C          9.59062        8.13622       16.32875
H          8.90437        8.39986       15.53338
C         10.89143        8.68157       16.53126
H         11.35081        9.46463       15.93919
C          9.38105        7.14688       17.32058
H          8.50856        6.51320       17.42088
C         11.44984        8.08445       17.70282
H         12.42086        8.30660       18.12855
C         10.53006        7.12266       18.17917
H         10.66851        6.45907       19.02300
H         10.08718        2.97499       19.04383
H          8.03191        2.99916       16.15740
H         11.27293        1.76582       15.74809
C         12.19865        6.37193       13.91503
H         11.66849        5.50484       13.53116
H         11.96804        7.33699       13.46972
C         13.19984        6.23399       14.82494
H         13.80204        7.08408       15.13718
H         13.49543        5.25371       15.18831
25
I-Et-H	Energy: E(SCF)=-950.822423738 a.u.
Cr        10.45074        6.41206       15.79433
Si        10.03549        3.32809       16.87219
O         10.14878        4.62081       15.89505
O         10.59787        3.77057       18.37424
O          8.49407        2.76302       17.11602
O         10.87065        2.04617       16.21507
C          9.36551        8.19277       16.67292
H          8.41903        8.50737       16.25131
C         10.64519        8.62911       16.25728
H         10.85310        9.33069       15.46093
C          9.53813        7.23935       17.72555
H          8.74805        6.69595       18.22761
C         11.61580        7.91556       17.01904
H         12.68861        8.01804       16.93608
C         10.92211        7.07855       17.94573
H         11.37236        6.36462       18.62261
H         10.47536        3.11000       19.07099
H          8.18579        2.10951       16.47253
H         11.58199        2.28844       15.60533
H         11.93101        6.31914       15.25957
C         10.26610        6.72084       13.84714
C          9.64819        5.81600       13.06951
H         10.54765        7.67805       13.40134
H          9.39127        6.02877       12.02947
H          9.36917        4.83191       13.43775
31
I-Et-2	Energy: E(SCF)=-1029.47469246 a.u.
Cr        11.22289        6.32967       16.10632
Si         9.32543        3.62698       16.09716
O         10.40671        4.68657       15.56609
O          9.77323        3.13830       17.63100
O          7.74862        4.16405       16.26472
O          9.18663        2.33910       15.03848
C          9.68801        8.02379       16.09848
H          9.11168        8.27015       15.21750
C         10.92871        8.62226       16.49380
H         11.48344        9.36576       15.93489
C          9.31774        7.09520       17.10282
H          8.44626        6.45351       17.07828
C         11.32704        8.03930       17.70774
H         12.24225        8.25659       18.24424
C         10.34084        7.07016       18.08345
H         10.35100        6.45671       18.97355
H          9.12815        2.58205       18.09030
H          7.18384        3.97327       15.50237
H          9.96862        2.18575       14.49041
C         11.27451        6.89282       13.91952
H         10.46415        6.27953       13.53985
H         11.15102        7.96661       13.83091
C         12.51797        6.34980       14.15441
H         13.39007        6.98579       14.27633
H         12.71065        5.31080       13.92012
C         13.28646        5.22658       16.46197
H         13.28033        4.40462       15.75726
H         14.11470        5.92468       16.38239
C         12.51272        5.16948       17.59544
H         12.72715        5.82292       18.43446
H         11.86065        4.32542       17.79625
31
TS-I-electrocyclization	Energy: E(SCF)=-1029.45536050 a.u.
Cr        11.06913        6.38525       16.18251
Si         9.06981        3.80589       15.87170
O         10.20345        4.85476       15.43046
O          9.38036        3.29185       17.42900
O          7.49670        4.37783       15.92190
O          8.99195        2.53574       14.78517
C          9.68605        8.20892       16.28182
H          9.25751        8.62639       15.38106
C         10.90715        8.61874       16.90165
H         11.57424        9.39107       16.53991
C          9.13515        7.16144       17.06043
H          8.23377        6.60730       16.83225
C         11.10606        7.81887       18.04455
H         11.95738        7.86703       18.71122
C         10.02491        6.89216       18.13542
H          9.90130        6.12021       18.88250
H          8.69082        2.73630       17.81950
H          7.00181        4.24514       15.10090
H          9.80754        2.38730       14.28708
C         11.50032        7.04123       14.27801
H         10.66077        6.73578       13.65886
H         11.74655        8.09991       14.20938
C         12.61457        6.11283       14.39963
H         13.59512        6.51775       14.15569
H         12.43211        5.14971       13.93201
C         13.25934        5.48630       16.10499
H         13.70614        4.62525       15.61227
H         14.00620        6.25012       16.32216
C         12.37572        5.18614       17.22554
H         12.64938        5.60986       18.18858
H         11.95573        4.18608       17.29162
31
I-cycle	Energy: E(SCF)=-1029.45880014 a.u.
Cr        10.68808        6.41552       15.94747
Si        10.04565        3.44119       17.14707
O         10.72234        4.52350       16.16531
O         10.63642        3.67220       18.69103
O          8.38575        3.51259       17.31891
O         10.33335        1.88937       16.59216
C          9.41776        8.18211       16.65196
H          8.60462        8.51433       16.02007
C         10.75726        8.64591       16.60263
H         11.13834        9.42268       15.95101
C          9.34952        7.14755       17.62755
H          8.47400        6.56262       17.88010
C         11.50396        7.93819       17.59838
H         12.56073        8.06143       17.80385
C         10.64025        7.02149       18.23003
H         10.91375        6.28211       18.97125
H         10.22716        3.11299       19.36695
H          7.88913        3.00696       16.66027
H         11.13030        1.79635       16.05242
C         12.69801        6.09076       14.42814
H         13.38292        6.85807       14.78649
H         12.74216        5.12246       14.92383
C          9.80038        6.42069       14.06942
H          8.79552        5.99137       14.17811
H          9.68875        7.46040       13.72716
C         12.08817        6.17860       13.06814
C         10.65223        5.62100       13.07631
H         12.08886        7.21859       12.71744
H         12.71883        5.60898       12.36012
H         10.24120        5.65067       12.05510
H         10.68353        4.56691       13.37797
37
TS-I-Et-insertion	Energy: E(SCF)=-1108.02609057 a.u.
Cr         9.93171        5.85273       16.90680
Si         9.16085        3.40679       18.91816
O          9.50206        4.10430       17.50977
O         10.36701        3.80555       20.00101
O          7.74272        3.86766       19.67626
O          9.00084        1.75439       18.72072
C          8.27796        7.36222       17.15344
H          7.33002        7.16437       16.66965
C          9.37788        8.07391       16.58748
H          9.41780        8.49307       15.59100
C          8.62971        7.00203       18.48996
H          8.01857        6.41744       19.16603
C         10.41460        8.09695       17.54983
H         11.39450        8.53933       17.41554
C          9.94786        7.44178       18.73044
H         10.51565        7.27483       19.63695
H         10.20989        3.52877       20.91490
H          6.98084        3.31037       19.46288
H          9.39298        1.41544       17.90399
C         12.32801        6.63870       14.39268
H         11.65430        7.28159       14.95105
H         13.26463        7.10301       14.08922
C          9.57282        5.37225       14.92119
H          8.71110        4.70130       15.03112
H          9.24014        6.24205       14.33693
C         11.74252        5.57439       13.52169
C         10.70740        4.64275       14.18645
H         11.24343        6.07824       12.67087
H         12.54651        4.97528       13.07165
H         10.29364        4.00666       13.38863
H         11.22487        3.95306       14.86697
C         13.28065        5.57108       16.32092
H         13.69869        4.92506       15.55540
H         13.79177        6.51567       16.48232
C         12.41614        5.07597       17.25232
H         12.20703        5.62267       18.17046
H         12.05154        4.05602       17.20392
40
II	Energy: E(SCF)=-1345.6870292 a.u.
Cr        -1.56445        1.01409        0.14749
Si        -2.63399       -2.12041       -0.05407
O         -2.22962       -0.71865        0.60460
O         -2.37987       -2.03268       -1.70519
O         -1.77123       -3.46493        0.44848
O         -4.21685       -2.54557        0.30602
C         -2.22674        2.80927       -1.31279
H         -2.01502        2.77026       -2.37439
C         -1.38044        3.35644       -0.30471
H         -0.42961        3.84886       -0.47547
C         -3.36612        2.27383       -0.66964
H         -4.19158        1.76429       -1.15128
C         -2.04216        3.23882        0.95372
H         -1.66506        3.58476        1.90858
C         -3.25234        2.54265        0.73654
H         -3.97627        2.26509        1.49276
H         -2.55931       -2.85399       -2.18467
H         -2.20802       -3.95482        1.15968
H         -4.78131       -1.79549        0.53880
C          1.07178       -0.53871        1.49960
C          0.92504        0.72350        0.83208
C          0.75517        0.43744       -0.59280
C          0.81460       -0.99260       -0.74633
C          0.98215       -1.57125        0.53422
H          1.21006       -0.67565        2.56378
H          0.98160        1.70233        1.29074
H          0.70098        1.16375       -1.39464
H          0.70249       -1.53141       -1.67675
H          1.04743       -2.63178        0.73563
Cr         2.70672       -0.16665        0.04843
C          4.38936        1.14283        0.34192
C          4.71680       -0.09505        0.97858
C          4.22469        0.88044       -1.06064
H          4.31235        2.10770        0.82578
C          4.75607       -1.10765       -0.01674
H          4.88114       -0.24224        2.03849
C          4.45301       -0.51529       -1.27137
H          3.99883        1.61156       -1.82587
H          4.92635       -2.16257        0.15997
H          4.38150       -1.03692       -2.21728
40
III	Energy: E(SCF)=-1345.65574488 a.u.
Cr        -0.59545        1.05180       -0.08813
Si        -2.74049       -1.49425       -0.17941
O         -1.54160       -0.51880       -0.60502
O         -2.09322       -2.75138        0.71574
O         -3.95446       -0.87300        0.78766
O         -3.55920       -2.05872       -1.52886
C         -2.11020        2.63942       -0.37198
H         -3.03036        2.38959       -0.88488
C         -0.91655        3.12034       -0.98536
H         -0.77489        3.32875       -2.03858
C         -1.88871        2.54127        1.03908
H         -2.61106        2.21693        1.77680
C          0.05282        3.28722        0.04612
H          1.07266        3.62707       -0.08757
C         -0.55445        2.95389        1.28645
H         -0.06567        2.96869        2.25348
H         -2.75133       -3.30780        1.15652
H         -4.73627       -0.57929        0.29921
H         -3.05767       -1.98525       -2.35243
Cr         1.89891       -0.43072        0.03591
C          2.83717       -1.42450       -1.73557
C          1.47941       -1.11872       -2.01723
C          3.52515       -0.20591       -1.49188
H          3.26441       -2.41663       -1.66168
C          1.31235        0.30479       -1.96194
H          0.68817       -1.83184       -2.20607
C          2.59469        0.85902       -1.62337
H          4.56518       -0.11215       -1.20543
H          0.44976        0.85404       -2.31656
H          2.81328        1.91147       -1.49502
C          0.71382       -0.23831        1.86819
C          0.90851       -1.63541        1.59479
C          2.01782        0.32837        2.09742
H         -0.23984        0.22150        2.10968
C          2.29864       -1.91217        1.66359
H          0.11336       -2.32940        1.34926
C          2.98319       -0.70576        1.97193
H          2.22569        1.36604        2.32552
H          2.76699       -2.86693        1.45908
H          4.05706       -0.58739        2.04600
40
IV-a	Energy: E(SCF)=-1345.67010769 a.u.
Cr        -1.12043        0.97574        0.15816
Si        -2.03622       -2.17368       -0.33470
O         -1.34964       -0.76294       -0.64821
O         -0.97437       -3.13453        0.53905
O         -3.44236       -2.20274        0.57483
O         -2.47639       -2.92955       -1.76838
C         -2.31273        2.92206       -0.43158
H         -2.05514        3.47145       -1.32822
C         -1.73260        3.10658        0.85799
H         -0.98209        3.84220        1.11900
C         -3.24520        1.86299       -0.34091
H         -3.81963        1.44982       -1.16049
C         -2.34082        2.17933        1.74912
H         -2.10941        2.06287        2.79940
C         -3.26013        1.39597        1.00683
H         -3.84362        0.56679        1.38555
H         -1.39648       -3.89731        0.95995
H         -4.24594       -2.26235        0.03910
H         -2.09518       -2.50903       -2.55135
Cr         2.21693        0.11728       -0.04250
C          2.95427       -1.99812        0.20495
C          4.02349       -1.10937        0.51919
C          1.90631       -1.78997        1.14573
H          2.92883       -2.69481       -0.62381
C          3.63273       -0.34859        1.65968
H          4.95713       -1.01486       -0.02086
C          2.32942       -0.77205        2.04400
H          0.93271       -2.26885        1.12690
H          4.21898        0.42765        2.13601
H          1.73098       -0.35371        2.84145
C          0.60546        1.37256       -0.88898
C          1.70361        2.21557       -0.49907
C          1.14357        0.53016       -1.92027
C          2.87092        1.89144       -1.25438
H          1.67180        2.95000        0.29829
C          2.52075        0.83658       -2.14231
H          0.59325       -0.27304       -2.39470
H          3.85443        2.33627       -1.15339
H          3.19323        0.34165       -2.83368
H         -0.19530        0.49161        1.43270
40
IV-b	Energy: E(SCF)=-1345.63013790 a.u.
Cr        -1.46165       -0.05018       -0.40948
C         -3.34615        0.39189        1.73868
H         -3.40669        1.47478        1.71117
C         -2.10468       -0.38370        1.62978
H         -1.20489       -0.05061        2.14988
C         -4.39926       -0.48341        1.85842
H         -5.45054       -0.21718        1.91246
C         -2.51207       -1.78139        1.79452
H         -1.82778       -2.62290        1.82862
C         -3.88126       -1.83106        1.90175
H         -4.48491       -2.72812        2.00206
Cr         1.23805        0.95296        0.26464
C         -0.70493        1.86027       -0.10128
C         -0.23745        2.33200        1.17070
C          0.24708        2.39848       -1.04097
C          0.94645        3.12426        1.01361
H         -0.67817        2.08010        2.12833
C          1.24756        3.16840       -0.36370
H          0.24985        2.20506       -2.10806
H          1.53179        3.57054        1.80920
H          2.10520        3.65158       -0.81660
H          0.29094       -0.48695        0.01010
C         -2.86395       -1.56945       -1.44468
C         -3.36037       -0.24459       -1.63046
C         -1.61380       -1.66272       -2.09842
H         -3.33261       -2.33452       -0.84359
C         -2.42700        0.46369       -2.43943
H         -4.28350        0.14487       -1.22486
C         -1.33742       -0.40295       -2.71149
H         -0.95779       -2.52410       -2.10379
H         -2.51185        1.49845       -2.74481
H         -0.44738       -0.15853       -3.27773
O          2.89513        0.20810        0.46196
Si         3.78142       -1.12624        0.15445
O          5.32070       -0.91316        0.75292
H          5.64191       -0.00109        0.77296
O          3.72481       -1.34597       -1.48861
H          4.05471       -2.19663       -1.81088
O          3.25811       -2.54104        0.84207
H          3.63197       -2.74600        1.71064
20
V-a	Energy: E(SCF)=-872.863152814 a.u.
Cr         0.06311       -0.78821       -0.25449
C          2.03039       -0.80325       -1.36653
C          1.04772       -1.27187       -2.29618
C          1.72751        0.54583       -1.04048
H          2.86496       -1.37777       -0.98404
C          0.12074       -0.23207       -2.50844
H          0.99608       -2.26918       -2.71417
C          0.52359        0.88728       -1.71183
H          2.27478        1.17426       -0.35169
H         -0.77021       -0.28634       -3.12114
H          0.00337        1.83453       -1.64082
H          0.34989       -0.20812        1.25939
O         -1.27024       -1.91253        0.22724
Si        -1.94837       -2.51311        1.59404
O         -1.85629       -1.40725        2.83331
H         -1.09055       -0.81324        2.76827
O         -1.16059       -3.93908        1.89359
H         -1.59447       -4.53675        2.51839
O         -3.56000       -2.87910        1.45575
H         -4.16660       -2.17480        1.72405
29
V-b	Energy: E(SCF)=-1065.80450515 a.u.
Cr        -1.75626        0.90407       -0.12292
C         -1.66722        1.79479        2.00166
C         -2.12152        0.45616        2.11724
C         -0.32004        1.76823        1.51798
H         -2.23677        2.68207        2.24936
C         -1.09160       -0.39497        1.64163
H         -3.11648        0.14881        2.41121
C          0.03438        0.42175        1.29717
H          0.30143        2.63144        1.32436
H         -1.15453       -1.47184        1.55143
H          0.97832        0.06749        0.90573
C         -1.19524        0.71840       -2.28214
C         -1.68146        2.04552       -2.04799
C          0.21812        0.74383       -2.07420
H         -1.76655       -0.10365       -2.69367
C         -0.55667        2.84996       -1.69546
H         -2.68669        2.39598       -2.24375
C          0.60401        2.05212       -1.73178
H          0.87480       -0.11538       -2.15505
H         -0.59958        3.90139       -1.43271
H          1.60386        2.37101       -1.46144
O         -3.52065        0.37459       -0.56147
Si        -4.58857       -0.73713       -0.09830
O         -5.35571       -0.47173        1.36334
H         -6.19292        0.00879        1.29520
O         -5.84241       -0.83900       -1.19667
H         -5.61824       -0.55423       -2.09348
O         -3.78301       -2.18377        0.10129
H         -4.31732       -2.90604        0.46131
26
V-a-Et-H	Energy: E(SCF)=-951.452464301 a.u.
Cr        10.18911        6.44481       15.93062
Si         7.34118        5.06541       14.89768
O          8.85146        5.61314       14.86370
O          6.84057        4.98306       16.48779
O          6.20184        6.00697       14.12168
O          7.21980        3.59052       14.11592
C          9.71208        8.65514       16.75659
H          9.55513        9.51406       16.11630
C         10.97427        8.20670       17.26479
H         11.93369        8.68053       17.09495
C          8.71712        7.76774       17.20738
H          7.66696        7.79096       16.94808
C         10.74385        7.06066       18.06049
H         11.49689        6.48844       18.58712
C          9.34880        6.75610       17.98910
H          8.85212        5.91788       18.45946
H          5.91322        4.73386       16.60879
H          6.02125        5.74390       13.20842
H          8.03344        3.06720       14.11823
C         10.78370        7.76830       13.77184
H          9.75720        7.72763       13.41762
H         11.16364        8.73696       14.08462
C         11.57160        6.67370       13.76170
H         12.61321        6.71713       14.07121
H         11.21502        5.71481       13.39900
H         10.78691        5.02251       15.83444
26
TS-V-a-insertion-H	Energy: E(SCF)=-951.461701751 a.u.
Cr        10.01777        6.62531       15.82404
Si         7.19722        5.11491       15.08139
O          8.71100        5.62123       14.88254
O          7.00710        4.56592       16.64606
O          5.99775        6.26321       14.89171
O          6.81441        3.94929       13.94490
C          9.65607        8.72714       16.77532
H          9.54898        9.62229       16.17534
C         10.88141        8.20079       17.28413
H         11.86411        8.63860       17.15894
C          8.61373        7.84943       17.15300
H          7.57041        7.93929       16.87837
C         10.58296        7.01529       18.01206
H         11.30075        6.38105       18.51488
C          9.18511        6.77985       17.91050
H          8.64223        5.92920       18.30035
H          6.09932        4.32536       16.88054
H          5.66230        6.34935       13.98837
H          7.56749        3.42285       13.64261
C         10.95891        7.31667       13.87889
H         10.05790        7.27950       13.27413
H         11.38450        8.29378       14.09081
C         11.67348        6.17092       14.13597
H         12.68474        6.21279       14.52808
H         11.35646        5.21620       13.73098
H         11.17089        5.45103       15.84371
26
V-a-Ethyl	Energy: E(SCF)=-951.493835945 a.u.
Cr         9.84863        6.27253       16.37178
Si         7.16997        5.04361       14.82942
O          8.70012        5.37450       15.23625
O          6.27586        5.07703       16.23112
O          6.43279        6.12026       13.79594
O          7.08832        3.58241       14.02729
C          9.57376        8.61821       16.54061
H          9.31017        9.22434       15.68270
C         10.90375        8.23382       16.91681
H         11.81647        8.53451       16.41691
C          8.67248        8.01022       17.43223
H          7.59216        8.04952       17.38034
C         10.81713        7.41871       18.07352
H         11.64329        6.95982       18.59871
C          9.43512        7.23100       18.36119
H          9.02888        6.63153       19.16661
H          5.31626        5.03313       16.11539
H          6.50988        5.89728       12.85750
H          7.81476        2.97330       14.22014
C         11.22824        4.75507       16.45840
H         11.45159        4.56241       15.39705
C         10.69912        3.48881       17.13173
H         10.47467        3.65474       18.19453
H          9.77464        3.13684       16.65934
H         12.15863        5.09175       16.93407
H         11.42230        2.65968       17.08944
32
V-a-Et-Ethyl	Energy: E(SCF)=-1030.09150417 a.u.
Cr        10.16597        6.40871       15.90575
Si         7.36958        5.01471       14.93111
O          8.90448        5.48454       14.82604
O          7.09931        4.41473       16.46456
O          6.21173        6.20283       14.72067
O          7.00334        3.90542       13.73379
C          9.64913        8.66053       16.62190
H          9.53461        9.49569       15.94220
C         10.87545        8.22938       17.22497
H         11.84560        8.69487       17.09922
C          8.62481        7.79209       17.04375
H          7.59290        7.81386       16.71687
C         10.59171        7.11199       18.04307
H         11.30754        6.55456       18.63144
C          9.20563        6.80510       17.89777
H          8.67653        5.98227       18.35966
H          6.17481        4.20708       16.66154
H          5.87160        6.27206       13.81770
H          7.74479        3.34796       13.45983
C         11.36558        4.75708       16.26212
H         11.44747        4.26087       15.28600
C         10.80436        3.76703       17.28743
H         11.40032        2.84249       17.32816
H         10.79565        4.18316       18.30266
H          9.77404        3.48224       17.04496
H         12.37354        5.09437       16.54977
C         10.94233        7.69549       13.76162
H          9.92936        7.75340       13.37232
H         11.39634        8.62221       14.10114
C         11.62331        6.53472       13.76072
H         12.65128        6.47381       14.10804
H         11.17610        5.62677       13.37012
32
TS-V-a-insertion-Et	Energy: E(SCF)=-1030.06490001 a.u.
Cr        10.05826        6.61314       15.85197
Si         7.22725        5.06508       15.14882
O          8.75982        5.50302       14.99975
O          7.04521        4.24721       16.59892
O          6.14164        6.33651       15.14778
O          6.66538        4.13301       13.87649
C          9.85193        8.81390       16.68160
H          9.95152        9.66617       16.02206
C         10.90852        8.17863       17.39371
H         11.94643        8.48926       17.40457
C          8.65838        8.09690       16.93358
H          7.68717        8.29170       16.49777
C         10.34261        7.11522       18.15769
H         10.88653        6.44480       18.81122
C          8.96297        7.04201       17.85500
H          8.25582        6.31236       18.22894
H          6.13158        4.00131       16.80365
H          5.57355        6.37902       14.36570
H          6.96110        3.21365       13.83462
C         11.78479        5.10029       15.97043
H         12.59692        4.74311       15.32691
C         10.97103        3.87851       16.41442
H         11.59000        3.25041       17.07319
H         10.05204        4.11896       16.95661
H         10.67606        3.27340       15.55014
H         12.25379        5.63965       16.79957
C         10.73816        7.33496       13.99314
H          9.86139        7.23160       13.35996
H         11.14573        8.33605       14.10828
C         11.62756        6.22150       14.11592
H         12.68243        6.43685       14.26060
H         11.40886        5.32246       13.54980
32
V-a-Butyl	Energy: E(SCF)=-1030.12143912 a.u.
Cr         9.77873        6.21581       16.50953
Si         7.12030        5.16908       14.82581
O          8.62204        5.26553       15.42100
O          6.09255        5.87072       15.93188
O          6.85055        5.97069       13.39308
O          6.73290        3.57944       14.49666
C          9.34610        8.53268       16.53671
H          8.93688        9.03547       15.66937
C         10.73384        8.28209       16.78352
H         11.55706        8.60114       16.15593
C          8.60665        7.94058       17.57524
H          7.52718        7.88364       17.63290
C         10.84625        7.56386       17.99966
H         11.76459        7.21781       18.45407
C          9.52838        7.30260       18.46909
H          9.25971        6.75448       19.36357
H          5.18362        6.00302       15.62739
H          7.00550        5.44204       12.59751
H          7.23913        2.92662       15.00017
C         11.19983        4.73752       16.58158
H         11.43689        4.55265       15.52088
C         10.71089        3.44294       17.24200
H         10.43932        3.63514       18.29257
H          9.79132        3.10053       16.74729
H         12.12071        5.09123       17.06623
C         11.74245        2.29799       17.21452
H         12.01454        2.08937       16.17054
H         12.66377        2.63245       17.71168
C         11.23549        1.01269       17.88196
H         10.33294        0.63860       17.38281
H         11.98935        0.21753       17.84738
H         10.98302        1.18770       18.93527
46
VI-a	Energy: E(SCF)=-1424.23610195 a.u.
Cr        -1.22356        0.93512        0.12960
Si        -2.93017       -1.79885        0.30937
O         -2.11354       -0.53480        0.90677
O         -4.48994       -1.31030       -0.03484
O         -2.33164       -2.42570       -1.10565
O         -2.94663       -3.05980        1.40586
C         -1.99156        1.61841       -1.85825
H         -1.91098        0.93933       -2.69638
C         -1.01877        2.58818       -1.45896
H         -0.05569        2.76178       -1.91827
C         -3.10307        1.71832       -0.97038
H         -3.97428        1.07541       -0.97475
C         -1.51103        3.23818       -0.30776
H         -0.98943        4.00340        0.25401
C         -2.80103        2.69947       -0.00160
H         -3.42905        2.98000        0.83427
H         -5.07142       -2.00188       -0.38181
H         -1.36628       -2.51035       -1.14667
H         -3.13053       -2.80262        2.32012
Cr         2.53727        0.11849       -0.26719
C          4.08124       -1.23717        1.16016
C          4.71391       -1.08821       -0.08006
C          3.81605        0.07116        1.68348
H          3.79056       -2.17153        1.62370
C          4.84371        0.31325       -0.34757
H          4.99719       -1.88652       -0.75437
C          4.35883        1.02439        0.78312
H          3.36571        0.28908        2.64450
H          5.30598        0.75434       -1.22234
H          4.35729        2.09759        0.90808
C          0.29170       -0.19843       -0.65784
C          0.99923       -0.04291       -1.89898
C          0.74365       -1.46685       -0.14193
C          1.83078       -1.17930       -2.12628
H          0.91213        0.79283       -2.58081
C          1.64714       -2.07707       -1.04722
H          0.42715       -1.89774        0.80202
H          2.48293       -1.32869       -2.97957
H          2.16580       -3.01649       -0.90200
H          2.21623        1.70882       -0.33297
C          0.13798        1.11205        2.32359
C         -1.00956        1.74696        2.62940
H          0.21236        0.03172        2.39535
H          1.03764        1.65414        2.04624
H         -1.07613        2.83125        2.62602
H         -1.89509        1.19574        2.93191
46
VI-b	Energy: -893697.7349854
Cr        -1.64504        0.83807        0.02515
Si        -3.60913       -1.82892        0.03240
O         -2.31454       -0.86636       -0.09050
O         -4.90905       -0.92132        0.54480
O         -4.10745       -2.54229       -1.38312
O         -3.27608       -3.10504        1.05587
C         -2.08173        2.83125       -0.94755
H         -1.65505        3.06296       -1.91458
C         -1.48690        3.08473        0.30931
H         -0.52334        3.54407        0.48289
C         -3.33473        2.17863       -0.71858
H         -4.00999        1.81446       -1.48251
C         -2.35751        2.56775        1.31740
H         -2.18038        2.60102        2.38327
C         -3.51276        2.03987        0.67579
H         -4.32743        1.51240        1.15355
H         -5.76252       -1.37561        0.49961
H         -3.66473       -3.37334       -1.60485
H         -2.60497       -2.92031        1.72791
Cr         2.90385       -0.16815        0.03719
C          4.64122       -1.34237       -0.80804
C          4.98359        0.03809       -0.82514
C          4.49547       -1.74289        0.54924
H          4.51454       -1.97743       -1.67404
C          5.04989        0.49191        0.52167
H          5.16515        0.63797       -1.70630
C          4.75877       -0.61174        1.36142
H          4.21753       -2.72830        0.89927
H          5.26818        1.50052        0.84714
H          4.68947       -0.58105        2.44074
C          0.15300        0.52670       -0.65082
C          1.17443        1.42480       -1.10075
C          0.61043       -0.77629       -1.04178
C          2.13893        0.72570       -1.86797
H          1.19387        2.49654       -0.93689
C          1.78054       -0.66600       -1.83223
H          0.09011       -1.70053       -0.82525
H          2.91112        1.17655       -2.47791
H          2.22906       -1.45938       -2.41627
H         -0.99124        0.62136        1.44043
C          2.09522        0.77086        1.85592
H          2.93277        1.15029        2.43491
H          1.32969        1.49901        1.61902
C          1.76726       -0.59106        1.87376
H          0.75400       -0.89947        1.64918
H          2.34685       -1.29476        2.46468
46
VII	Energy: E(SCF)=-1424.28781584 a.u.
Cr        -1.17316        0.97093       -0.10996
Si        -3.00278       -1.72765        0.15964
O         -2.55265       -0.15126        0.05330
O         -4.59399       -1.77789       -0.29666
O         -2.17271       -2.76049       -0.81830
O         -2.79025       -2.26137        1.72478
C         -1.05843        2.07327       -2.05697
H         -0.95386        1.48391       -2.95840
C          0.00259        2.56698       -1.24561
H          1.05850        2.40483       -1.40922
C         -2.29278        2.49346       -1.47897
H         -3.27901        2.22791       -1.83655
C         -0.57981        3.23963       -0.14688
H         -0.04344        3.70910        0.66597
C         -1.99968        3.20430       -0.29990
H         -2.72294        3.60399        0.39858
H         -4.94827       -2.65525       -0.49846
H         -1.20561       -2.75379       -0.72269
H         -3.26792       -1.77066        2.40834
Cr         2.48343       -0.57903       -0.10568
C          4.34495       -1.03021        0.85741
C          4.63265       -0.36521       -0.37968
C          3.65665       -0.09772        1.69911
H          4.63485       -2.03806        1.12442
C          4.12658        0.96437       -0.28914
H          5.15842       -0.78841       -1.22595
C          3.53138        1.12600        0.98700
H          3.29831       -0.28718        2.70286
H          4.16738        1.71377       -1.07018
H          3.02824        2.01689        1.34254
C          0.23041       -0.42836       -0.49677
C          0.93042       -0.62704       -1.72958
C          0.58506       -1.55424        0.32868
C          1.67671       -1.84016       -1.68482
H          0.92718        0.05038       -2.57498
C          1.46125       -2.43186       -0.39843
H          0.23400       -1.73473        1.33757
H          2.28656       -2.24439       -2.48336
H          1.85917       -3.37643       -0.04924
C         -0.59031        1.17930        1.84203
H          0.44471        1.52583        1.90357
H         -0.60439        0.11836        2.11544
C         -1.53430        1.97090        2.74169
H         -1.29506        1.79439        3.80118
H         -1.46722        3.05192        2.57460
H         -2.58059        1.67689        2.59426
46
VIII	Energy: E(SCF)=-1424.26648224 a.u. 
Cr        -1.28526        1.07820       -0.24166
Si        -3.22697       -1.58041        0.10648
O         -2.01235       -0.61544       -0.36170
O         -4.02257       -0.83255        1.36708
O         -4.39797       -1.86855       -1.03695
O         -2.63427       -3.08101        0.51837
C         -1.37712        3.32012       -0.49630
H         -0.92963        3.78035       -1.36739
C         -0.72893        3.04436        0.73233
H          0.30405        3.25690        0.97312
C         -2.72161        2.84153       -0.39625
H         -3.45987        2.86519       -1.18882
C         -1.67120        2.39035        1.58467
H         -1.46853        2.01084        2.57888
C         -2.90844        2.29059        0.89657
H         -3.79073        1.77694        1.25414
H         -4.82607       -1.28216        1.66601
H         -4.21936       -2.61236       -1.62945
H         -1.69373       -3.09837        0.75253
Cr         2.13312       -0.42885       -0.03887
C          4.32086        0.91013        0.49005
C          3.32743        1.26881        1.41338
C          4.49055       -0.50201        0.55703
H          4.80858        1.57370       -0.21200
C          2.88302        0.08464        2.08386
H          2.93993        2.26742        1.57696
C          3.64700       -1.00375        1.58288
H          5.18069       -1.08990       -0.03674
H          2.16171        0.03854        2.89034
H          3.58689       -2.03226        1.90951
C          0.43639        0.65184       -1.20114
C          1.57109        1.50490       -1.50102
C          0.73492       -0.60137       -1.83631
C          2.52612        0.78861       -2.22601
H          1.69194        2.52779       -1.16267
C          2.03212       -0.54680       -2.39700
H          0.08210       -1.46210       -1.83928
H          3.49710        1.14633       -2.54685
H          2.53443       -1.34630       -2.93038
C          1.13779       -2.15876        0.60843
H          0.07911       -2.01381        0.36362
H          1.21439       -2.21776        1.70198
C          1.67087       -3.44758       -0.02921
H          1.15069       -4.34636        0.33765
H          1.55862       -3.43870       -1.12089
H          2.73872       -3.59585        0.18159
52
IX-a	Energy: E(SCF)=-1502.85918996 a.u.
Cr         1.38304       -0.98478        0.06198
Si         2.90774        1.93773        0.07760
O          1.76027        0.84724       -0.20416
O          3.38988        1.76945        1.67059
O          4.31885        1.79949       -0.80482
O          2.34611        3.46983       -0.26547
C          1.79323       -2.96753       -1.01621
H          0.99845       -3.40449       -1.60421
C          2.04994       -3.20900        0.35345
H          1.51317       -3.90353        0.98739
C          2.70947       -1.97135       -1.46116
H          2.75272       -1.54429       -2.45450
C          3.17419       -2.40713        0.74178
H          3.61048       -2.35996        1.73197
C          3.58719       -1.66022       -0.37618
H          4.37202       -0.91520       -0.39895
H          4.16618        2.29021        1.92164
H          4.33906        2.33094       -1.61334
H          1.38074        3.55148       -0.25178
Cr        -2.35321        0.28977       -0.20265
C         -4.48504       -1.06278        0.67196
C         -3.56366       -0.93540        1.72096
C         -4.77818        0.24270        0.18581
H         -4.84257       -1.99166        0.24642
C         -3.28524        0.45500        1.91396
H         -3.11834       -1.75037        2.27965
C         -4.08434        1.18407        0.98972
H         -5.45153        0.48324       -0.62867
H         -2.66940        0.88075        2.69639
H         -4.15086        2.26009        0.91035
C         -0.44776       -0.93962       -0.84283
C         -1.50061       -1.93198       -0.86488
C         -0.79849        0.00481       -1.85784
C         -2.46915       -1.57698       -1.81423
H         -1.56283       -2.79615       -0.21171
C         -2.06090       -0.33988       -2.40894
H         -0.21330        0.87536       -2.11882
H         -3.39662       -2.09844       -2.01677
H         -2.58933        0.19674       -3.18914
C         -1.55975        2.22988       -0.10090
H         -0.47112        2.12596       -0.18402
H         -1.77471        2.64661        0.89264
C         -2.09856        3.17126       -1.18555
H         -1.84927        2.81715       -2.19399
H         -3.19246        3.26375       -1.14066
H         -1.69439        4.19224       -1.09683
C          0.68348        0.00568        2.34439
H          1.62127        0.44817        2.67021
C          0.42303       -1.30909        2.47811
H         -0.53426       -1.73036        2.18281
H          1.13134       -1.98261        2.95237
H         -0.05299        0.68370        1.92367
52
IX-b	Energy: E(SCF)=-1502.82554382 a.u.
Cr        -1.88240        0.85150       -0.14880
Si        -2.91095       -2.27784        0.03414
O         -2.88183       -0.66187       -0.16930
O         -4.40133       -2.96896       -0.20364
O         -1.91412       -3.03544       -1.06016
O         -2.50958       -2.57482        1.61993
C         -1.96464        2.22725       -1.96328
H         -1.55326        1.86534       -2.89650
C         -1.25316        2.91780       -0.94303
H         -0.20621        3.18480       -0.96352
C         -3.32050        2.08950       -1.54432
H         -4.09736        1.56174       -2.08179
C         -2.15661        3.15844        0.11958
H         -1.92084        3.64816        1.05404
C         -3.43803        2.65837       -0.26227
H         -4.32708        2.65765        0.35443
H         -4.57820       -3.26501       -1.10756
H         -1.05655       -2.59634       -1.18779
H         -2.75987       -3.44861        1.95174
Cr         2.98974       -0.06600        0.03055
C          4.67665       -1.56425       -0.14362
C          4.86133       -0.55516       -1.12817
C          4.80251       -0.95690        1.13733
H          4.47352       -2.60950       -0.33387
C          5.09863        0.67737       -0.45684
H          4.82585       -0.69686       -2.19981
C          5.07170        0.41923        0.93767
H          4.68865       -1.45162        2.09309
H          5.26069        1.63942       -0.92457
H          5.17876        1.16127        1.71797
C         -0.08257        0.04990       -0.49383
C          0.78921        0.33225       -1.58740
C          0.44740       -1.14031        0.09424
C          1.76348       -0.69302       -1.73532
H          0.72372        1.18968       -2.24830
C          1.54384       -1.63167       -0.66875
H          0.06502       -1.62710        0.98551
H          2.39703       -0.83730       -2.60165
H          1.99432       -2.61136       -0.56517
C         -1.59587        0.94208        1.90301
H         -0.80036        1.65572        2.13388
H         -1.22843       -0.07142        2.08850
C         -2.86590        1.19377        2.70897
H         -2.67911        1.01842        3.77933
H         -3.23166        2.22309        2.61335
H         -3.67325        0.51677        2.40965
C          2.35749        1.88335        0.76780
C          2.18533        0.93355        1.78850
H          3.21465        2.55172        0.77003
H          1.49449        2.24360        0.22246
H          2.91025        0.84743        2.59331
H          1.19539        0.56762        2.0270352
52
X-a	Energy: E(SCF)=-1502.9151404 a.u.
Cr        -0.91199        0.83164        0.81342
Si        -2.51493        0.29952       -2.13899
O         -1.93462        0.95661       -0.80652
O         -3.64045       -0.93304       -2.01700
O         -3.30319        1.46507       -3.05481
O         -1.26761       -0.41075       -3.01282
C         -0.90701        2.79554        2.22146
H         -0.37333        3.68713        1.91643
C         -0.35846        1.69255        2.94469
H          0.65258        1.61706        3.32679
C         -2.25711        2.49874        1.93889
H         -2.93143        3.10749        1.35020
C         -1.38661        0.73191        3.12276
H         -1.28665       -0.21929        3.62879
C         -2.55575        1.21639        2.47914
H         -3.50490        0.70088        2.40819
H         -4.55728       -0.62496       -1.99232
H         -3.07275        2.36603       -2.78787
H         -1.57678       -1.00722       -3.70986
Cr         2.72371        0.00573       -0.31365
C          3.58649       -1.93199       -1.10762
C          4.64366       -1.18067       -0.51720
C          2.64569       -2.24785       -0.08776
H          3.50157       -2.19764       -2.15390
C          4.35246       -1.02992        0.86859
H          5.50653       -0.77980       -1.03400
C          3.11712       -1.68826        1.13241
H          1.70822       -2.77135       -0.21900
H          4.95640       -0.49467        1.59063
H          2.60712       -1.73326        2.08583
C          0.91089        1.31221       -0.11911
C          2.07995        1.98545        0.38552
C          1.21196        1.07351       -1.50872
C          3.04665        2.16779       -0.65385
H          2.22588        2.29658        1.41401
C          2.50052        1.59785       -1.83718
H          0.56046        0.54395       -2.19628
H          4.02536        2.62449       -0.55722
H          2.99427        1.54267       -2.80106
C         -0.68355       -1.23699        0.79873
H          0.11311       -1.51960        1.50771
H         -0.32375       -1.47073       -0.21505
C         -1.94892       -2.05508        1.08453
H         -2.30246       -1.86208        2.10877
H         -2.75699       -1.73309        0.41456
C         -1.76249       -3.57563        0.91888
H         -1.42923       -3.78293       -0.10843
H         -0.95174       -3.91604        1.58152
C         -3.03407       -4.38049        1.21200
H         -3.84882       -4.08240        0.54082
H         -2.87180       -5.45771        1.08287
H         -3.37725       -4.21713        2.24183
52
X-b	Energy: E(SCF)=-1502.8936085 a.u.
Cr        -1.49499       -0.94777        0.16105
Si        -2.82057        2.07008       -0.10774
O         -1.71668        0.92614        0.14887
O         -3.75969        1.64812       -1.42166
O         -3.91819        2.34957        1.11708
O         -2.06562        3.54936       -0.32361
C         -2.54344       -2.81447        0.86482
H         -2.40514       -3.17580        1.87507
C         -1.75586       -3.16193       -0.27053
H         -0.92123       -3.85131       -0.27703
C         -3.53865       -1.89259        0.42963
H         -4.26690       -1.39988        1.06213
C         -2.27802       -2.46308       -1.40024
H         -1.88720       -2.50217       -2.40997
C         -3.38196       -1.68678       -0.96888
H         -3.94395       -0.98413       -1.56996
H         -4.52169        2.22669       -1.56889
H         -3.61242        2.95763        1.80452
H         -1.16647        3.48684       -0.67609
Cr         1.90038       -0.72138        0.09143
C          2.93784       -2.57899       -0.67997
C          1.87277       -2.31001       -1.58609
C          3.86082       -1.49540       -0.73590
H          3.03311       -3.46033       -0.06060
C          2.11018       -1.05317       -2.17230
H          1.00391       -2.93304       -1.74722
C          3.34250       -0.54597       -1.64539
H          4.77769       -1.40701       -0.16832
H          1.46410       -0.54881       -2.87731
H          3.79736        0.40096       -1.89977
C          0.11476       -0.96937        1.34976
C          1.04125       -2.03823        1.61706
C          0.82195        0.20555        1.79883
C          2.25247       -1.53326        2.17795
H          0.87153       -3.08199        1.38144
C          2.11712       -0.13433        2.28611
H          0.41537        1.20477        1.76450
H          3.13605       -2.10748        2.43025
H          2.87561        0.55087        2.64392
C          1.58041        1.35084       -0.53649
H          0.53557        1.56215       -0.30375
H          1.67910        1.37891       -1.62478
C          2.53062        2.37653        0.08091
H          2.40097        2.42375        1.17035
H          3.57972        2.08395       -0.08440
C          2.33300        3.79695       -0.48734
H          2.46375        3.77263       -1.57840
H          1.29410        4.11173       -0.30988
C          3.28731        4.83015        0.12207
H          3.11987        5.82775       -0.29986
H          3.15256        4.90139        1.20849
H          4.33441        4.56035       -0.06514
40
TS-OA	Energy: E(SCF)=-1345.64003988 a.u.
Cr        -1.26193        0.98236        0.25934
Si        -2.63064       -2.05159        0.11470
O         -1.79426       -0.81324        0.68126
O         -3.73100       -1.51609       -1.02199
O         -1.73782       -3.24632       -0.66053
O         -3.37656       -2.90361        1.35290
C         -3.17746        2.11163        0.99157
H         -3.86988        1.61546        1.65976
C         -3.20261        2.03552       -0.43559
H         -3.91187        1.46900       -1.02523
C         -2.07492        2.90875        1.37516
H         -1.77473        3.14235        2.38920
C         -2.11369        2.79514       -0.93019
H         -1.84876        2.92613       -1.97179
C         -1.39156        3.30628        0.18753
H         -0.50713        3.93026        0.14415
H         -4.13913       -2.21567       -1.55125
H         -1.59838       -4.02747       -0.10628
H         -3.50786       -2.38394        2.15807
Cr         2.58564       -0.10890       -0.23279
C          4.74289       -0.71827        0.37171
C          4.48473        0.59764        0.84554
C          3.81977       -1.59345        1.00760
H          5.47586       -0.99587       -0.37521
C          3.44336        0.52322        1.82318
H          5.00780        1.49702        0.54425
C          3.03230       -0.82593        1.92205
H          3.74191       -2.66184        0.84755
H          3.01775        1.35894        2.36405
H          2.23341       -1.20516        2.54654
C          0.35934        0.51968       -0.85584
C          1.39980        1.36306       -1.42642
C          0.73937       -0.82122       -1.27577
C          2.22286        0.60491       -2.30557
H          1.48317        2.43291       -1.27262
C          1.80931       -0.75527       -2.21049
H          0.20969       -1.72321       -0.99298
H          3.02778        0.98846       -2.92191
H          2.24148       -1.59267       -2.74618
H          0.33500        0.72854        0.74706
46
TS-migration-1	Energy: E(SCF)=-1424.21829735 a.u.
Cr        -1.41084        0.85437        0.17508
Si        -1.90313       -2.32130       -0.34689
O         -1.10431       -0.93078       -0.41675
O         -2.51848       -2.49080        1.19923
O         -3.23058       -2.50599       -1.34674
O         -0.89822       -3.58888       -0.77468
C         -2.23867        2.83058       -0.69569
H         -1.53498        3.59191       -1.00312
C         -2.80644        2.69000        0.59222
H         -2.63863        3.34696        1.43658
C         -2.69560        1.74282       -1.49517
H         -2.42093        1.54954       -2.52406
C         -3.66007        1.54111        0.57553
H         -4.22975        1.16142        1.41467
C         -3.60141        0.96830       -0.71134
H         -4.08807        0.05508       -1.02947
H         -3.15201       -3.21373        1.31150
H         -3.03399       -2.92743       -2.19536
H          0.04206       -3.38615       -0.67228
Cr         2.20048        0.17472        0.16714
C          3.96266       -0.99493       -1.19596
C          4.64051       -0.32418       -0.17035
C          3.01729       -1.88907       -0.59393
H          4.08885       -0.83759       -2.25960
C          4.11765       -0.78260        1.08151
H          5.38257        0.45435       -0.29564
C          3.16891       -1.80796        0.81294
H          2.36372       -2.56650       -1.13047
H          4.45331       -0.47056        2.06330
H          2.62693       -2.38454        1.55029
C          0.46571        1.52542       -0.28296
C          1.41939        2.24905        0.50821
C          1.12403        1.29899       -1.53360
C          2.59002        2.51821       -0.27599
H          1.26916        2.58350        1.52906
C          2.40067        1.94280       -1.54429
H          0.70614        0.72910       -2.35651
H          3.47837        3.03720        0.06638
H          3.12232        1.92233       -2.35158
H          1.20138       -0.25662        1.42422
C          0.02740       -0.27319        2.69587
C         -1.17252        0.36262        2.45573
H          0.08502       -1.35462        2.62348
H          0.80587        0.20694        3.28096
H         -1.32993        1.36665        2.84380
H         -2.04956       -0.26336        2.29198
52
TS-migration-2	Energy: E(SCF)=-1502.80123337 a.u.
Cr        -1.45698        0.94616        0.23540
Si        -3.07353       -1.78803       -0.48073
O         -1.88077       -0.72106       -0.61670
O         -3.26254       -2.16492        1.13583
O         -4.60031       -1.32755       -0.98625
O         -2.74848       -3.14096       -1.41452
C         -3.07429        2.28929       -0.81854
H         -3.33964        2.08669       -1.84804
C         -2.03605        3.14555       -0.37459
H         -1.36385        3.71112       -1.00643
C         -3.69930        1.71899        0.32989
H         -4.51030        1.00272        0.31163
C         -1.98898        3.07964        1.04460
H         -1.30530        3.62290        1.68544
C         -3.03576        2.21084        1.47601
H         -3.25837        1.94533        2.50216
H         -4.04931       -2.68995        1.34104
H         -4.80264       -1.56610       -1.90184
H         -1.81034       -3.26982       -1.61022
Cr         2.21965       -0.09438       -0.15692
C          4.93363       -0.48082       -0.87620
C          5.23200        0.58158       -0.01378
C          4.09275       -1.41074       -0.18809
H          5.25837       -0.57822       -1.90609
C          4.57595        0.34432        1.21711
H          5.80232        1.46793       -0.26622
C          3.89765       -0.90292        1.13825
H          3.84893       -2.40885       -0.53089
H          4.59786        0.99234        2.08651
H          3.46486       -1.44379        1.96981
C          0.38448        1.20518       -0.65147
C          1.46728        2.05179       -0.23638
C          0.85883        0.56180       -1.83484
C          2.54507        1.97257       -1.16933
H          1.47207        2.67313        0.65343
C          2.17369        1.03822       -2.16082
H          0.29958       -0.17554       -2.39840
H          3.49512        2.48306       -1.09835
H          2.78430        0.72136       -2.99778
C          0.94354       -1.94125        0.25368
C          1.39985       -3.25455        0.88257
H          0.91444       -3.44221        1.84812
H          2.48137       -3.30850        1.04738
H          1.13378       -4.10578        0.23950
C          0.60723       -0.61930        2.03845
H          0.62066       -1.60942        2.47472
C         -0.59053        0.14719        2.07576
H         -0.43640        1.14815        2.48900
H         -1.46126       -0.37528        2.47578
H          1.54700       -0.08755        2.18341
H          1.29471       -1.92532       -0.80113
H         -0.13790       -1.86701        0.16354
46
TS-exchange	Energy: E(SCF)=-1424.25573752 a.u.
Cr        -0.79335        0.67033       -0.00112
Si        -3.59203       -1.03915        0.14914
O         -2.01203       -0.77583        0.27161
O         -4.40041       -0.01972        1.19678
O         -4.30521       -0.75278       -1.33547
O         -3.94011       -2.64885        0.45501
C         -1.04879        2.50316       -1.39183
H         -0.80129        2.40830       -2.44099
C         -0.15642        2.87761       -0.34749
H          0.88149        3.16344       -0.46268
C         -2.31034        2.21889       -0.81002
H         -3.18633        1.85788       -1.33366
C         -0.89274        2.86791        0.87465
H         -0.49019        3.09189        1.85495
C         -2.21491        2.45695        0.59424
H         -3.00535        2.28045        1.31175
H         -5.36533       -0.06585        1.13513
H         -4.24801       -1.48964       -1.95977
H         -3.32933       -3.07790        1.06999
Cr         2.12614       -0.37075       -0.12072
C          4.52820       -0.37500       -0.17284
C          4.09226        0.96614       -0.02707
C          4.15669       -1.07420        1.00252
H          4.99703       -0.80466       -1.04759
C          3.56624        1.11988        1.29957
H          4.21980        1.76025       -0.75321
C          3.61804       -0.12715        1.93221
H          4.33889       -2.12366        1.20263
H          3.16861        2.03698        1.71569
H          3.25698       -0.36045        2.92486
C          0.34673       -0.32771       -1.34667
C          1.41638        0.15749       -2.16314
C          0.65316       -1.71807       -1.11166
C          2.36302       -0.88383       -2.38544
H          1.53947        1.18055       -2.49902
C          1.87987       -2.05142       -1.73728
H          0.04664       -2.37897       -0.50758
H          3.29255       -0.80017       -2.93430
H          2.38933       -3.00729       -1.69516
C          0.46033       -0.06705        1.74378
H         -0.49753        0.34338        2.11297
H          1.20172        0.54654        2.25529
C          0.49000       -1.52603        2.22893
H          0.41447       -1.58717        3.32535
H         -0.35476       -2.07995        1.80969
H          1.40817       -2.06376        1.95359
52
TS-2+2	Energy: E(SCF)=-1502.79274478 a.u.
Cr        -1.50372       -0.86273       -0.00747
Si        -2.15713        2.34014       -0.38611
O         -1.84699        0.82312       -0.82756
O         -3.74248        2.43784        0.14114
O         -1.26927        2.94904        0.88254
O         -1.89559        3.37666       -1.67226
C         -1.77369       -0.33416        2.22771
H         -1.31039        0.57049        2.59467
C         -1.19393       -1.63478        2.19422
H         -0.21441       -1.90773        2.56262
C         -3.04843       -0.41120        1.61878
H         -3.71512        0.42218        1.43854
C         -2.10607       -2.50980        1.56199
H         -1.95813       -3.56687        1.38242
C         -3.25363       -1.75256        1.19581
H         -4.14175       -2.13505        0.71689
H         -4.02661        3.32370        0.40872
H         -0.30719        2.93312        0.75282
H         -2.10401        2.99087       -2.53473
Cr         2.92328        0.17439        0.03429
C          4.84563        0.55419       -0.83535
C          5.02306        0.21621        0.54876
C          4.32278       -0.60242       -1.50025
H          5.09607        1.49841       -1.30035
C          4.61084       -1.13931        0.72309
H          5.41594        0.86578        1.31984
C          4.18616       -1.63772       -0.53531
H          4.08064       -0.67713       -2.55282
H          4.59984       -1.68544        1.65809
H          3.78644       -2.62755       -0.72008
C          0.57872        0.03522        0.20239
C          1.21766        0.36782        1.43637
C          1.03173        0.99826       -0.75214
C          1.95830        1.58894        1.28330
H          1.13690       -0.17352        2.36952
C          1.83446        1.99066       -0.09356
H          0.73908        1.02869       -1.79348
H          2.48017        2.12008        2.06929
H          2.25228        2.88001       -0.54834
C         -2.97811       -1.39197       -1.58279
H         -3.77701       -0.72621       -1.25037
H         -2.48731       -0.91842       -2.43557
C         -3.50455       -2.77774       -1.92670
H         -2.74146       -3.43344       -2.36090
H         -3.93322       -3.30485       -1.06491
H         -4.30720       -2.69839       -2.67547
C          0.63682       -2.04749       -0.71230
H          1.36815       -1.57538       -1.35402
H          1.02361       -2.46051        0.21253
C         -0.55048       -2.51119       -1.25587
H         -1.06667       -3.35124       -0.80676
H         -0.74733       -2.33243       -2.30602
21
I-CO-1	Energy: E(SCF)=-985.611092430 a.u.
Cr        -0.78537       -0.88622       -0.31933
C         -0.18839       -2.04571        0.16924
O         -2.30346       -0.88181        0.73494
C         -0.74983       -0.24297       -2.47152
C         -0.86008        0.93282       -1.68116
C          0.47888       -0.88972       -2.15573
H         -1.48967       -0.59838       -3.17529
C          0.28694        0.99703       -0.84414
H         -1.69882        1.61648       -1.66736
C          1.12711       -0.11561       -1.13892
H          0.85688       -1.78939       -2.62237
H          0.47737        1.75440       -0.08703
H          2.09237       -0.31499       -0.69227
O          0.90917       -3.69997        0.71421
Si        -3.04673       -1.47729        2.02501
O         -4.68661       -1.57585        1.74704
H         -4.93932       -1.71720        0.82715
O         -2.34664       -2.95620        2.36311
H         -2.54680       -3.33164        3.23042
O         -2.91194       -0.57724        3.41533
H         -3.60362        0.08707        3.54298
23
I-CO-2	Energy: E(SCF)=-1098.96496410 a.u.
Cr        -0.44347       -1.39641       -0.30275
C         -0.27608       -3.11104       -1.17944
C          0.69549       -1.88248        1.17876
O         -2.02838       -1.88292        0.57935
C         -1.19033        0.15295       -1.81554
C         -0.93556        0.80956       -0.57723
C          0.03854       -0.37391       -2.29274
H         -2.15591        0.05074       -2.29305
C          0.44666        0.68474       -0.28511
H         -1.68317        1.27190        0.05473
C          1.05547       -0.06098       -1.34589
H          0.17694       -0.92961       -3.21156
H          0.95222        1.08706        0.58280
H          2.10511       -0.31036       -1.43138
O         -0.19721       -4.11622       -1.73384
O          1.38276       -2.13462        2.06448
Si        -2.95588       -1.29459        1.76572
O         -4.14387       -2.39083        2.17397
H         -3.92323       -3.31826        2.00952
O         -1.95792       -0.90054        3.03616
H         -2.37729       -0.44393        3.77890
O         -3.79817        0.10035        1.40288
H         -4.70349       -0.04771        1.09443
42
II-CO-1	Energy: E(SCF)=-1458.79954936 a.u.
Cr        -2.68726        0.68714        0.20462
Si        -1.93456       -2.52082        0.07005
O         -2.71104       -1.17702        0.58090
O         -1.15992       -2.16138       -1.40107
O         -0.69097       -3.14209        1.05023
O         -3.00983       -3.83405       -0.04600
C         -3.34590        0.95750       -2.05801
H         -3.14156        0.17825       -2.77792
C         -2.50112        2.05634       -1.75027
H         -1.53962        2.26631       -2.19603
C         -4.53504        1.06802       -1.25026
H         -5.37340        0.38660       -1.26773
C         -3.13337        2.81774       -0.71281
H         -2.75476        3.73221       -0.27209
C         -4.41537        2.22811       -0.44327
H         -5.13915        2.59311        0.27154
H         -0.57388       -2.86858       -1.70993
H         -1.00243       -3.82367        1.66462
H         -3.93526       -3.56573       -0.12843
C          1.31216        1.72647        0.15361
C          0.77219        0.40837        0.01557
C          1.23212       -0.35832        1.13494
C          1.93765        0.51729        2.02409
C          1.99442        1.80592        1.41017
H          1.16117        2.54833       -0.53405
H          0.22962        0.01195       -0.83755
H          0.98326       -1.39565        1.32185
H          2.34980        0.25218        2.98322
H          2.45208        2.69087        1.82891
Cr         3.20561        0.30483        0.00680
C          4.36744       -0.54410       -1.90116
C          4.84548        0.77082       -1.62277
C          4.68124       -1.36022       -0.77357
H          3.82311       -0.85321       -2.78197
C          5.55582        0.73771       -0.36788
H          4.77170        1.62576       -2.28056
C          5.45587       -0.57288        0.15338
H          4.45658       -2.41260       -0.66931
H          6.06508        1.57372        0.09054
H          5.87250       -0.92644        1.08594
C         -1.42733        1.27511        2.30802
O         -1.27291        1.35162        2.59755
23
II-CO-2	Energy: E(SCF)=-586.711721100 a.u.
Cr         1.09256       -1.02220       -0.68722
C          1.96036       -2.66392       -0.56505
O          2.50387       -3.69189       -0.48834
C         -1.08963        0.01846       -0.14551
C         -1.24594       -1.05736       -1.05362
C         -0.46028       -0.48762        1.01812
H         -1.32596        1.05560       -0.34106
C         -0.79405       -2.25158       -0.42407
H         -1.66027       -0.99251       -2.05237
C         -0.30208       -1.89496        0.87260
H         -0.16659        0.09045        1.88585
H         -0.85750       -3.25164       -0.83115
H          0.07368       -2.57650        1.62372
C          3.18632       -0.18341       -0.91774
C          2.69683       -0.54050       -2.21522
C          2.41963        0.92611       -0.46159
H          4.01947       -0.63980       -0.40062
C          1.63720        0.35508       -2.53420
H          3.09262       -1.31607       -2.85685
C          1.50315        1.28984       -1.47837
H          2.53750        1.41926        0.49565
H          1.05042        0.33423       -3.44449
H          0.77101        2.08384       -1.42076
42
III-CO-1	Energy: E(SCF)=-1459.03365642 a.u.
Cr        -1.44164        0.59740        0.05702
Si        -0.14644       -2.42683        0.32704
O         -0.00626       -0.79655        0.27858
O         -1.00275       -3.02473        1.61907
O         -0.96892       -2.96787       -1.01125
O          1.39554       -3.02293        0.46222
C         -3.59437       -0.41388        0.41681
H         -3.80582       -1.42216        0.08293
C         -3.80450        0.76732       -0.32422
H         -4.21347        0.82948       -1.32545
C         -3.00527       -0.04360        1.66671
H         -2.70465       -0.72467        2.45336
C         -3.35813        1.87545        0.46333
H         -3.40158        2.91885        0.17533
C         -2.91115        1.37424        1.71382
H         -2.51928        1.96211        2.53350
H         -1.90012       -3.31892        1.40863
H         -0.84649       -2.39131       -1.78466
H          1.45211       -3.95415        0.71938
Cr         1.53332        0.47359        0.05968
C          1.15528        0.14737       -2.67425
C         -0.01100       -0.53925       -3.07411
C          0.77676        1.33604       -2.00222
H          2.17295       -0.17058       -2.87135
C         -1.12823        0.23117       -2.70027
H         -0.03250       -1.47614       -3.62223
C         -0.67703        1.38762       -2.00691
H          1.41147        2.20830       -1.86484
H         -2.16378       -0.00483       -2.92036
H         -1.24622        2.30816       -1.89979
C          3.04150        1.11162        1.73289
C          3.08363       -0.30511        1.59968
C          3.49055        1.66928        0.50791
H          2.68428        1.66404        2.59227
C          3.64043       -0.62336        0.32397
H          2.76950       -1.02572        2.34402
C          3.88074        0.59208       -0.35078
H          3.56350        2.72550        0.27859
H          3.78003       -1.62159       -0.06789
H          4.27268        0.69957       -1.35528
C          0.09916        1.94379        0.88580
O          0.14576        3.06224        1.23583
44
III-CO-2	Energy: E(SCF)=-1572.36767504 a.u.
Cr        11.73464        6.34789       16.59648
Si         9.73746        4.14790       14.94674
O         11.09446        5.03448       15.22351
O          9.07634        3.51784       16.33208
O          8.52886        5.05157       14.27573
O         10.25705        2.88945       13.99438
C          9.70533        6.72523       17.56553
H          8.90917        5.99564       17.52782
C          9.93365        7.76683       16.62398
H          9.35818        7.94690       15.72633
C         10.72141        6.78941       18.55325
H         10.81527        6.13479       19.41003
C         11.09611        8.47165       17.02309
H         11.53724        9.31704       16.51202
C         11.59503        7.86721       18.21698
H         12.46213        8.18975       18.77782
H          8.17548        3.81705       16.52032
H          8.84081        5.65463       13.57152
H          9.59614        2.20465       13.81891
Cr        12.72740        5.34288       14.21382
C         11.20066        6.04634       11.81837
C          9.93675        6.59066       11.88882
C         12.08788        6.80099       12.70684
H         11.49719        5.20597       11.20064
C          9.97929        7.74100       12.76775
H          9.06511        6.24976       11.33711
C         11.26229        7.88375       13.23895
H         13.10275        7.04115       12.37870
H          9.13574        8.38685       12.99200
H         11.62927        8.67899       13.87675
C         14.71348        4.23893       14.83220
C         13.72843        3.25745       14.56210
C         14.93745        4.98367       13.63746
H         15.18894        4.41954       15.78740
C         13.34138        3.38337       13.19781
H         13.30202        2.56486       15.27588
C         14.10652        4.43597       12.62373
H         15.61825        5.81811       13.52804
H         12.57296        2.80311       12.70624
H         14.03216        4.79031       11.60393
C         13.25546        7.07484       15.87755
O         14.20791        7.71959       15.62437
C         12.82411        5.11051       17.52791
O         13.48164        4.38050       18.13728
46
III-CO-3	Energy: E(SCF)=-1685.66763022 a.u.
Cr        11.66988        6.53343       16.94770
Si         9.75967        4.43678       15.36904
O         11.03834        5.44048       15.16992
O          8.38041        5.35371       15.22220
O          9.63340        3.27995       14.17278
O          9.85354        3.56761       16.77687
C          9.61755        6.69005       18.01377
H          8.85049        5.92751       18.00504
C          9.73094        7.76289       17.08732
H          9.08511        7.91643       16.23296
C         10.66188        6.82662       18.96786
H         10.84694        6.16720       19.80668
C         10.84016        8.56146       17.46652
H         11.17560        9.46790       16.97885
C         11.42583        7.97791       18.63464
H         12.27585        8.36184       19.18253
H          7.56087        4.85016       15.11129
H          9.99404        2.41392       14.41560
H         10.40430        3.96060       17.47314
Cr        11.81696        5.86209       13.39365
C         11.97206        7.13025       11.46445
C         10.57789        7.04642       11.77763
C         12.61293        7.83572       12.51532
H         12.44923        6.73647       10.57686
C         10.37083        7.66779       13.02878
H          9.81970        6.56296       11.17368
C         11.63049        8.14760       13.49501
H         13.66978        8.05695       12.58692
H          9.43402        7.71069       13.56843
H         11.80844        8.65713       14.43118
C         13.59460        3.73707       14.25336
C         13.98104        2.81679       13.30861
C         13.79256        5.08691       13.70566
H         13.21549        3.52850       15.24539
C         14.47832        3.52040       12.14802
H         13.92696        1.73750       13.40674
C         14.39599        4.87149       12.38379
H         14.18607        5.87318       14.35167
H         14.85211        3.04857       11.24522
H         14.73889        5.65887       11.72193
C         13.25105        7.26056       16.36363
O         14.26306        7.78097       16.08329
C         12.81619        5.22278       17.61358
O         13.56589        4.44923       18.05874
C         11.39519        4.11236       12.27791
O         11.15784        3.28584       11.53473
42
IV-CO-1	Energy: E(SCF)=-1458.99943362 a.u.
Cr         1.41963       -0.78004       -0.00817
Si         1.17719        2.55027       -0.50911
O          1.01579        0.97725       -0.70536
O         -0.06822        3.28330       -1.36233
O          1.02680        3.10597        1.06873
O          2.65811        3.18002       -0.97546
C          3.26877       -1.69686        1.05494
H          4.04344       -2.11384        0.42586
C          2.11135       -2.38828        1.50269
H          1.88636       -3.43019        1.31349
C          3.17402       -0.35252        1.49837
H          3.88730        0.43662        1.29472
C          1.32482       -1.47523        2.26899
H          0.38401       -1.70105        2.75650
C          1.97581       -0.22090        2.26042
H          1.60966        0.69324        2.71037
H         -0.01833        4.25026       -1.37312
H          1.85676        3.42102        1.45386
H          3.09910        2.70742       -1.69535
Cr        -2.20092       -0.44777       -0.04169
C         -3.82391        1.11386        0.02363
C         -3.99213        0.25119        1.14514
C         -2.56455        1.76835        0.15194
H         -4.52268        1.23338       -0.79503
C         -2.83345        0.37272        1.96612
H         -4.84049       -0.39561        1.33105
C         -1.95472        1.31257        1.35450
H         -2.10295        2.44838       -0.55523
H         -2.65036       -0.16488        2.88820
H         -0.97831        1.61718        1.71022
C         -0.38711       -1.55354       -0.66914
C         -1.31648       -2.47105       -0.06638
C         -1.08010       -1.04784       -1.82575
C         -2.53011       -2.51867       -0.81985
H         -1.14452       -3.02162        0.85173
C         -2.37865       -1.63269       -1.92234
H         -0.68779       -0.28165       -2.48386
H         -3.41571       -3.09830       -0.58551
H         -3.13119       -1.41940       -2.67287
C          2.20265       -1.41458       -1.80861
O          2.85263       -2.41618       -2.05877
H          1.93781       -0.73933       -2.67338
42
IV-CO-2	Energy: E(SCF)=-1459.01604348 a.u.
Cr        -1.31108        0.46832        0.31072
Si        -0.57959       -2.67634       -0.38438
O         -0.16649       -1.10396       -0.24906
O         -1.54345       -3.24822        0.83775
O         -1.48251       -2.94515       -1.75788
O          0.83853       -3.53539       -0.35654
C         -3.44314       -0.11761       -0.52947
H         -3.64384       -1.09996       -0.94168
C         -2.97387        1.01128       -1.25324
H         -2.75735        1.04153       -2.31038
C         -3.56730        0.25177        0.84046
H         -3.89477       -0.39254        1.64750
C         -2.80811        2.08472       -0.33755
H         -2.40974        3.06310       -0.57174
C         -3.16939        1.61654        0.95561
H         -3.14372        2.19313        1.87001
H         -2.47202       -3.38831        0.60725
H         -1.18281       -2.51557       -2.57119
H          0.74268       -4.48644       -0.20482
Cr         1.46760       -0.04998        0.29821
C          0.36475        2.08736       -1.56976
C          0.58493        3.38458       -1.61461
C          0.34429        1.62304       -0.17198
H          0.21361        1.40569       -2.39619
C          0.74175        3.93205       -0.28214
H          0.66142        4.07170       -2.45515
C          0.59356        2.81083        0.61490
H          0.93047        4.94582        0.07470
H          0.67287        2.92450        1.69712
C          3.55393       -0.95597        0.78718
C          3.22376       -1.35164       -0.52543
C          3.61964        0.47405        0.81126
H          3.68424       -1.61005        1.63862
C          3.07474       -0.17534       -1.32113
H          3.02943       -2.36552       -0.85061
C          3.34637        0.95270       -0.49717
H          3.82419        1.08907        1.67903
H          2.79885       -0.14195       -2.36785
H          3.26501        1.98994       -0.79666
C         -0.66584        0.28170        2.16157
O          0.85891       -0.05053        2.20464
H         -0.91839        0.30739        3.24932
44
IV-CO-3	Energy: E(SCF)=-1572.3088293 a.u.
Cr        10.60774        6.15587       16.11377
Si        10.04586        2.88039       15.96783
O          9.97444        4.42493       15.55223
O         11.37026        2.18967       15.20794
O         10.26053        2.49507       17.58061
O          8.62562        2.09680       15.54197
C          9.13291        7.89615       16.82456
H          8.52527        8.43327       16.10698
C         10.47273        8.22027       17.19603
H         11.04708        9.06677       16.84104
C          8.75693        6.72974       17.52742
H          7.81705        6.20161       17.42608
C         10.90445        7.26567       18.15613
H         11.87026        7.24844       18.64469
C          9.85454        6.32598       18.34071
H          9.88535        5.45604       18.98449
H         11.64383        1.33800       15.57783
H          9.44037        2.28582       18.04914
H          8.05804        2.62148       14.96071
Cr        12.48633        6.27524       12.64340
C         12.21240        4.17059       11.89638
C         12.97817        4.90085       10.94353
C         12.93531        4.12182       13.12181
H         11.24321        3.72323       11.72463
C         14.17118        5.31991       11.57512
H         12.68250        5.13068        9.92792
C         14.14157        4.83196       12.94206
H         12.57671        3.65557       14.03159
H         14.98065        5.86681       11.11056
H         14.90383        4.98243       13.69405
C         10.83940        6.85082       14.15751
C         11.51470        8.00437       13.66170
C         10.30260        6.22727       12.98791
C         11.37450        8.10856       12.21712
H         12.03084        8.73039       14.27825
C         10.61094        6.99321       11.80889
H          9.73948        5.30328       13.00633
H         11.75301        8.90262       11.58612
H         10.33025        6.75157       10.79077
C         12.55571        5.57396       16.39884
O         13.57398        6.05574       15.91676
H         12.69078        4.68460       17.07973
C         13.87668        7.47067       13.03384
O         14.74933        8.19990       13.23718
42
IV-CO-4	Energy: E(SCF)=-1458.95849484 a.u.
Cr        10.47525        6.35037       15.81803
Si         9.91091        3.03373       15.87322
O          9.66082        4.53823       15.42073
O         11.43839        2.48824       15.42264
O          9.88881        2.68498       17.52014
O          8.72898        2.02846       15.22668
C         10.87808        7.96310       17.26379
H         10.43580        8.94756       17.19074
C         12.09895        7.54075       16.68404
H         12.75005        8.13851       16.06023
C         10.34777        6.84445       18.00465
H          9.42383        6.83627       18.56762
C         12.33308        6.17682       17.07083
H         13.19161        5.57585       16.80687
C         11.25929        5.76664       17.89636
H         11.10012        4.76743       18.28091
H         11.69361        1.66698       15.86780
H          9.01609        2.42263       17.84564
H          8.15583        2.49337       14.60131
Cr        11.95107        6.08459       12.65428
C         12.56086        4.10990       11.73023
C         13.25618        5.15649       11.05594
C         12.99947        4.07518       13.08443
H         11.81973        3.45358       11.29084
C         14.10690        5.78883       12.00516
H         13.13940        5.43774       10.01711
C         13.94972        5.11556       13.25246
H         12.61057        3.42695       13.86294
H         14.75744        6.63310       11.81220
H         14.44650        5.37379       14.17866
C         10.43498        7.11702       13.91367
C         11.28794        8.09474       13.29369
C          9.78810        6.45099       12.81477
C         11.17082        8.02292       11.87198
H         11.96298        8.76142       13.81761
C         10.23404        6.99636       11.57391
H          9.11892        5.60663       12.92838
H         11.71416        8.61887       11.14798
H          9.94143        6.67249       10.58200
H         11.63808        5.64868       14.91687
C          8.66096        6.97836       15.81665
O          7.59265        7.41785       15.78622
22
V-CO-1	Energy: E(SCF)=-986.200508274 a.u. 
Cr        -0.47568       -0.84866       -0.16598
C          0.03755       -2.61990        0.52095
O         -2.08239       -0.67918        0.80913
C         -0.89527       -0.39342       -2.35404
C         -0.94808        0.84839       -1.65609
C          0.44234       -0.87934       -2.27796
H         -1.72235       -0.87571       -2.85908
C          0.34046        1.12136       -1.13502
H         -1.83665        1.44546       -1.49803
C          1.19830        0.04554       -1.50884
H          0.81098       -1.79967       -2.71240
H          0.61719        1.97658       -0.53149
O          0.61753       -1.83371        1.28087
Si        -2.90007       -1.50247        1.92943
O         -4.54308       -1.36213        1.66248
H         -4.78514       -1.16519        0.74704
O         -2.36743       -3.08845        1.88319
H         -2.60392       -3.61763        2.65873
O         -2.70322       -1.04700        3.51725
H         -3.31304       -0.36288        3.82689
H          0.12623       -3.70724        0.66488
H          2.24375       -0.05377       -1.24394
24
V-CO-2	Energy: E(SCF)=-1099.52717514
Cr        -0.50822       -0.83292       -0.01018
C          0.23379       -2.58285        0.90070
C         -0.33253        0.24538        1.71119
O         -2.32624       -1.25859        0.22632
C         -0.56441        0.78467       -1.62624
C          0.69045        0.88700       -0.95710
C         -0.58844       -0.45236       -2.33552
H         -1.35317        1.52607       -1.61893
C          1.40769       -0.31305       -1.19792
H          1.02838        1.71950       -0.35430
C          0.61810       -1.13244       -2.07013
H         -1.42081       -0.83140       -2.91390
H          2.39445       -0.54950       -0.82003
O          0.69414       -3.51582        1.35196
O          0.57844       -0.01354        2.47732
Si        -3.27158       -1.78721        1.42603
O         -4.72327       -2.33337        0.81453
H         -4.69359       -2.63514       -0.10389
O         -2.40411       -2.96283        2.22987
H         -2.72982       -3.20651        3.10791
O         -3.69922       -0.68187        2.59383
H         -4.54217       -0.23162        2.44280
H         -1.06938        1.04079        1.98732
H          0.89533       -2.11063       -2.44361
31
V-CO-3	Energy: E(SCF)=-1179.11954042 a.u.
Cr        -1.47624        1.02943       -0.51080
C         -1.60530        1.09618        2.27262
C         -1.27820       -0.02045        1.38139
C         -0.43796        1.51901        2.89051
H         -2.60453        1.48206        2.43470
C          0.13745       -0.27299        1.59284
H         -1.99107       -0.82571        1.20176
C          0.63959        0.67469        2.46393
H         -0.34747        2.35712        3.57369
H          0.70069       -1.07584        1.12988
H          1.67340        0.77217        2.77808
C         -0.41736       -0.57090       -1.77057
C         -1.51351       -0.06799       -2.52481
C          0.51492        0.48833       -1.58171
H         -0.31980       -1.57965       -1.39064
C         -1.26300        1.30303       -2.80013
H         -2.41838       -0.60411       -2.78024
C         -0.00674        1.64240       -2.22386
H          1.44266        0.43201       -1.02966
H         -1.92704        1.97362       -3.32960
H          0.46228        2.61851       -2.25117
O         -3.35562        1.15394       -0.36851
Si        -4.68610        0.24665       -0.45358
O         -4.81266       -1.00288        0.64136
H         -5.22036       -0.77225        1.48794
O         -6.03723        1.18689       -0.17955
H         -5.93403        2.12259       -0.40191
O         -4.71596       -0.49938       -1.94631
H         -5.41787       -1.15695       -2.05681
C         -1.31750        2.92455        0.37253
O         -1.30981        4.01281        0.71800
22
V-CO-4	Energy: E(SCF)=-986.197623173 a.u.
Cr         0.49373       -1.28899       -0.22055
C          2.18163       -0.68695       -1.65873
C          1.11075       -1.19721       -2.46140
C          1.71629        0.47982       -0.99615
H          3.17950       -1.10177       -1.59027
C         -0.01009       -0.35981       -2.27407
H          1.14891       -2.08254       -3.08374
C          0.35081        0.66925       -1.35424
H          2.28619        1.09209       -0.31063
H         -0.99602       -0.51405       -2.69232
H         -0.30013        1.45487       -0.99331
C          1.34794       -3.00365        0.50626
O          1.89876       -3.87879        0.97852
H          0.95774       -0.83774        1.28376
O         -1.26409       -1.74453        0.21428
Si        -2.04524       -2.32655        1.50668
O         -2.16640       -1.19793        2.73261
H         -1.39218       -0.62487        2.83203
O         -1.21606       -3.69364        1.98096
H         -1.64894       -4.24034        2.65154
O         -3.61194       -2.79920        1.23076
H         -4.27997       -2.11459        1.37473
24
V-CO-5	Energy: E(SCF)=-1099.50366420 a.u.
Cr         1.26368        0.60184       -0.60017
H          2.53029       -0.14946        0.13814
C          3.00802        1.53423       -1.18176
O          4.02818        1.95788       -1.45910
C          0.53806       -0.69438        0.81538
O          0.24302       -1.40709        1.65493
C         -0.21089       -0.94664       -1.92428
C         -0.76621        0.34770       -2.00874
C          1.08717       -0.90533       -2.51738
H         -0.66431       -1.80971       -1.45282
C          0.14436        1.17495       -2.73692
H         -1.72365        0.66190       -1.61211
C          1.25831        0.38731       -3.09865
H          1.75902       -1.74678       -2.63318
H         -0.01173        2.21727       -2.98580
H          2.11266        0.71247       -3.67905
O          0.77069        2.03986        0.49250
Si         1.35250        2.86274        1.76227
O          1.38058        2.05333        3.21517
H          0.61403        2.20958        3.78465
O          0.39799        4.19867        2.04841
H         -0.06130        4.55278        1.27427
O          2.93306        3.23905        1.41063
H          3.47181        3.55750        2.14834
59
2-SiO2-2CO	Energy: E(SCF)=-1570.70579417 a.u.
Cr         0.06334       -0.02907        0.72652
C          0.38095       -1.29109        2.14807
C         -0.08376        1.47693        1.92725
O         -1.78154       -0.43810        0.69433
C          0.51057       -0.64971       -1.44033
C          0.47484        0.81148       -1.40151
C          1.58136       -1.05232       -0.57963
C          1.52195        1.20511       -0.50744
C          2.22543        0.08137        0.00111
H          1.88357       -2.07501       -0.41498
H          1.76247        2.22942       -0.26543
O          0.55595       -2.08030        2.96745
O         -0.14734        2.40349        2.60691
Si        -3.11373       -0.23520        1.58608
O         -4.26765       -1.36784        1.16732
H         -3.92263       -2.23150        0.90186
O         -2.65596       -0.31467        3.18350
H         -3.31572       -0.01945        3.82665
O         -3.90764        1.21872        1.41789
H         -4.60936        1.22634        0.75197
C         -0.33471        1.88163       -2.17549
C         -0.23212       -1.72830       -2.26422
C         -0.15507        1.68250       -3.69997
H         -0.59150        0.75014       -4.06055
H         -0.64214        2.50324       -4.23986
H          0.90707        1.68525       -3.97212
C          0.21145        3.29713       -1.86228
H         -0.35918        4.03377       -2.43786
H          0.09981        3.55730       -0.80401
H          1.26568        3.40541       -2.14123
C         -1.83604        1.91411       -1.80448
H         -1.96848        2.15930       -0.74632
H         -2.34009        2.68625       -2.39944
H         -2.34109        0.96707       -1.98324
C          0.56294       -1.95299       -3.57686
H          1.59184       -2.26485       -3.36341
H          0.60851       -1.04796       -4.18919
H          0.08735       -2.74094       -4.17379
C         -1.70255       -1.41081       -2.59999
H         -2.14668       -2.27641       -3.10575
H         -2.27381       -1.21323       -1.68900
H         -1.81189       -0.56111       -3.27481
C         -0.25522       -3.07456       -1.49490
H          0.74372       -3.49462       -1.34230
H         -0.74001       -2.96452       -0.51945
H         -0.82156       -3.81041       -2.07644
C          3.54894        0.11672        0.76565
C          3.92773       -1.27461        1.30894
H          4.03697       -2.00845        0.50232
H          4.88884       -1.21905        1.83260
H          3.18572       -1.65412        2.01881
C          4.64586        0.56627       -0.23383
H          4.70599       -0.11940       -1.08678
H          4.44216        1.57048       -0.62221
H          5.62651        0.58523        0.25699
C          3.50415        1.11929        1.93722
H          3.23746        2.12789        1.60154
H          2.77671        0.81214        2.69638
H          4.48782        1.18262        2.41735
17
1	Energy: E(SCF)=-619.895433730 a.u.
Cr         0.47397       -1.04353       -0.24528
C          2.26474       -0.60584       -1.49682
C          1.31033       -1.31436       -2.29233
C          1.68491        0.63886       -1.12672
H          3.25808       -0.94709       -1.23785
C          0.14924       -0.50099       -2.40661
H          1.45255       -2.28739       -2.74316
C          0.37999        0.70433       -1.68815
H          2.15476        1.40415       -0.52269
H         -0.75355       -0.75454       -2.94694
H         -0.32175        1.52083       -1.57333
C          0.70687       -0.39253        1.51030
O          0.88208        0.02855        2.57290
C          1.15450       -2.66552        0.38995
O          1.58212       -3.67082        0.77661
C         -1.23078       -1.84075       -0.11092
O         -2.27664       -2.33232       -0.06987
23
2	Energy: E(SCF)=-586.711721100 a.u.
Cr         1.09256       -1.02893       -0.68722
C          1.70467       -2.17944       -0.59869
O          2.68555       -4.03506       -0.46142
C         -1.08963        0.01846       -0.14551
C         -1.24594       -1.05736       -1.05362
C         -0.46028       -0.48762        1.01812
H         -1.32596        1.05560       -0.34106
C         -0.79405       -2.25158       -0.42407
H         -1.66027       -0.99251       -2.05237
C         -0.30208       -1.89496        0.87260
H         -0.16659        0.09045        1.88585
H         -0.87096       -3.24491       -0.83115
H          0.06695       -2.56977        1.63044
C          3.18632       -0.18341       -0.91774
C          2.69683       -0.54050       -2.21522
C          2.41963        0.92611       -0.46159
H          4.01947       -0.62634       -0.40062
C          1.63720        0.35508       -2.53420
H          3.09262       -1.30261       -2.86358
C          1.50315        1.28984       -1.47837
H          2.53750        1.41926        0.49565
H          1.05042        0.33423       -3.44449
H          0.77101        2.08384       -1.42076
41
3	Energy: E(SCF)=-1913.33330580 a.u.
Cr        -0.54650        0.70660        0.25991
P         -2.11285        0.68570        2.01868
P         -0.26270        3.03905        0.42287
C         -1.96410        0.98702       -0.98058
O         -2.80880        1.13050       -1.75849
C          0.71612        0.64755       -1.11898
O          1.50337        0.56871       -1.96911
C          0.85180        0.46261        1.52961
O          1.71638        0.28540        2.27819
C         -0.75148       -1.14132        0.05397
O         -0.86053       -2.28551       -0.11220
O         -2.41585       -0.72398        2.82987
O         -1.74093        1.71380        3.24099
O         -3.65397        1.02445        1.61319
O         -1.65513        3.85121        0.72462
O          0.79991        3.55723        1.54390
O          0.35929        3.88092       -0.85824
C         -2.61642        1.96848        4.34872
H         -2.05201        2.58278        5.05286
H         -3.50185        2.51818        4.01342
H         -2.91905        1.03599        4.83703
C         -4.84101        0.40205        2.13508
H         -5.67005        0.83816        1.57494
H         -4.80953       -0.67840        1.97964
H         -4.96534        0.61217        3.20154
C         -1.35619       -1.45352        3.46747
H         -0.85052       -0.83554        4.21708
H         -1.82713       -2.30996        3.95338
H         -0.62855       -1.80956        2.73308
C         -1.70114        5.25878        0.99841
H         -2.75749        5.53241        1.02961
H         -1.24043        5.47143        1.96852
H         -1.19739        5.83178        0.21263
C         -0.25976        3.82343       -2.15260
H          0.31023        4.50021       -2.79174
H         -0.21260        2.81173       -2.56472
H         -1.30307        4.15294       -2.10357
C          1.72628        4.65000        1.41525
H          2.31219        4.64635        2.33609
H          2.38000        4.50128        0.55324
H          1.20375        5.60587        1.31417
27
4	Energy: E(SCF)=-1321.42542954 a.u.
P         -1.96723        0.29612        2.08290
C         -2.18320        0.49398       -1.10980
O         -3.11457        0.43329       -1.78825
C          0.66020        0.82191       -1.56264
O          1.32298        0.94938       -2.50312
C          1.16551        0.68996        1.27289
O          2.11367        0.73901        1.93470
C         -0.29169       -1.44721       -0.03584
O         -0.16245       -2.59138       -0.11147
O         -2.29477       -1.24807        2.46543
O         -1.49526        0.80842        3.57476
O         -3.41450        1.02536        1.87239
C         -1.06850        2.16477        3.79209
H         -0.82269        2.23780        4.85246
H         -0.18034        2.39325        3.19573
H         -1.86928        2.87023        3.54780
C         -4.51628        0.88347        2.78754
H         -5.28078        1.58709        2.45523
H         -4.91315       -0.13514        2.74296
H         -4.21094        1.12509        3.81065
C         -2.46702       -1.79364        3.78920
H         -3.34385       -1.36497        4.28229
H         -2.61043       -2.86532        3.64516
H         -1.57864       -1.60907        4.39619
W         -0.50417        0.60078        0.08468
C         -0.73185        2.63688        0.20683
O         -0.85516        3.78555        0.27059
46
5	Energy: E(SCF)=-1210.14919652 a.u.
Mo         1.24500       -0.20337       -0.25842
C         -0.15410        0.30870        1.42002
C          1.48276        1.84815       -0.07047
O          1.51045        3.00062       -0.00245
C          4.04549        0.43954        1.09228
C          3.52889       -0.72003        0.44081
C          4.40804        1.39198        0.12246
H          4.14491        0.55701        2.16649
C          3.54390       -0.45023       -0.97401
H          3.47145       -1.70340        0.89508
C          4.08082        0.86790       -1.13753
H          4.77080        2.39393        0.31918
H          3.52705       -1.19769       -1.75982
H          4.20029        1.37355       -2.08980
Mo        -1.73021        0.12563        0.01923
O         -0.03234        0.17553       -3.09832
C          1.16858       -2.20737       -0.69937
O          1.14597       -3.32718       -0.98133
C          0.11177        1.14830        2.65003
H          1.03046        0.79104        3.13676
H          0.29903        2.18989        2.36776
C         -1.04548        1.10522        3.66359
H         -0.81359        1.72590        4.53650
H         -1.97229        1.48585        3.21837
H         -1.23499        0.08598        4.01768
C         -0.26110       -2.27676        2.03507
H          0.75875       -2.68098        2.02377
H         -0.43892       -1.96030        3.07312
C         -1.24612       -3.39777        1.68718
H         -1.07027       -3.79888        0.68562
H         -1.13962       -4.22102        2.40268
H         -2.28317       -3.04566        1.73115
C         -0.31369       -1.02644        1.17155
C         -2.24889       -1.61518       -0.79892
O         -2.63434       -2.55277       -1.36832
C         -2.78512        1.16474       -1.79615
C         -3.75191        0.98780       -0.75139
C         -1.81323        2.10373       -1.33186
H         -2.80251        0.70796       -2.77588
C         -3.34453        1.80525        0.34837
H         -4.64556        0.38035       -0.79988
C         -2.16412        2.51144       -0.01643
H         -0.96610        2.46036       -1.89942
H         -3.85593        1.87667        1.30180
H         -1.62303        3.21773        0.59817
C          0.27543        0.05390       -1.97191
30
6	Energy: E(SCF)=-1087.38791927 a.u.
Fe        -1.24816       -0.26423        0.00002
Fe         1.24816        0.26423       -0.00001
C         -3.35383       -0.48895        0.00028
C         -2.97992        0.25586        1.15921
C         -2.98013        0.25536       -1.15906
H         -3.83273       -1.45980        0.00054
C         -2.37068        1.46326        0.71179
H         -3.10696       -0.05184        2.18800
C         -2.37082        1.46296       -0.71228
H         -3.10739       -0.05277       -2.18769
H         -1.95457        2.23512        1.34579
H         -1.95483        2.23454       -1.34668
C          3.35383        0.48895       -0.00012
C          2.98007       -0.25550        1.15911
C          2.97998       -0.25572       -1.15916
H          3.83273        1.45980       -0.00023
C          2.37078       -1.46304        0.71215
H          3.10726        0.05252        2.18778
C          2.37072       -1.46318       -0.71192
H          3.10710        0.05209       -2.18790
H          1.95475       -2.23469        1.34644
H          1.95465       -2.23496       -1.34603
C         -1.02117       -2.00666        0.00002
O         -0.90506       -3.15902        0.00003
C          1.02116        2.00666       -0.00004
O          0.90505        3.15902       -0.00006
C          0.00001       -0.00003       -1.42734
O         -0.00001       -0.00007       -2.61061
C         -0.00001        0.00003        1.42734
O          0.00001        0.00007        2.61061
60
7	Energy: E(SCF)=-1406.27958052 a.u.
C         -3.23377       -0.71310        0.62313
C         -3.23376        0.71312        0.62314
C         -2.85588       -1.16051       -0.68849
C         -2.85587        1.16053       -0.68847
C         -2.62797        0.00001       -1.49781
C          3.23376        0.71315       -0.62311
C          2.85587        1.16050        0.68853
C          3.23377       -0.71307       -0.62317
C          2.62797       -0.00005        1.49781
C          2.85589       -1.16054        0.68843
C         -0.56308       -1.31904        1.34571
O         -0.37873       -2.11795        2.07896
C          0.57968        1.25885       -1.29177
O          0.36836        2.16149       -2.11841
C          0.57968       -1.25882       -1.29181
O          0.36835       -2.16145       -2.11846
C         -0.56309        1.31898        1.34577
O         -0.37874        2.11785        2.07906
Cr        -1.13059       -0.00001        0.14577
Cr         1.12852       -0.00000       -0.14578
C         -3.69202        1.58917        1.75563
H         -3.21218        2.57161        1.73250
H         -4.77817        1.74474        1.69919
H         -3.47034        1.14119        2.72920
C         -3.69203       -1.58917        1.75562
H         -3.47034       -1.14119        2.72919
H         -4.77818       -1.74473        1.69918
H         -3.21219       -2.57161        1.73247
C         -2.85016        2.58818       -1.16045
H         -3.83670        2.87074       -1.55583
H         -2.61079        3.27992       -0.34642
H         -2.12233        2.75216       -1.95846
C         -2.33710        0.00003       -2.97426
H         -3.27461        0.00007       -3.54928
H         -1.77130        0.88394       -3.27927
H         -1.77137       -0.88392       -3.27929
C         -2.85017       -2.58815       -1.16047
H         -3.83672       -2.87073       -1.55583
H         -2.12237       -2.75212       -1.95850
H         -2.61077       -3.27990       -0.34645
C          2.33710       -0.00011        2.97426
H          3.27668       -0.00016        3.54306
H          1.76720        0.88381        3.27517
H          1.76716       -0.88404        3.27509
C          2.85014        2.58813        1.16056
H          2.11611        2.74999        1.95444
H          3.83876        2.86863        1.54971
H          2.61281        3.28198        0.34864
C          3.69202        1.58926       -1.75556
H          3.21839        2.57377       -1.73030
H          4.77817        1.74898       -1.70326
H          3.47448        1.14132       -2.72915
C          3.69204       -1.58908       -1.75569
H          3.47449       -1.14106       -2.72924
H          4.77819       -1.74879       -1.70341
H          3.21843       -2.57360       -1.73051
C          2.85019       -2.58820        1.16036
H          2.61290       -3.28199        0.34838
H          3.83880       -2.86869        1.54951
H          2.11613       -2.75014        1.95421
