63
3b; B3LYP // LANL2DZ,6-31G*
N	-0.8228420	-2.1225740	1.4770630
C	1.9436900	-1.4213520	0.0481430
C	-1.2409520	1.6654760	-1.4483070
H	-0.6932510	1.2300840	-2.2935130
C	-0.7915530	3.1418730	-1.3471450
H	-1.2841290	3.6210410	-0.4878610
H	0.2873640	3.1878180	-1.1637640
C	-1.1367340	3.9243440	-2.6270450
H	-0.8361330	4.9736990	-2.5110300
H	-0.5448010	3.5196870	-3.4605620
C	-2.6300080	3.8317690	-2.9704070
H	-2.8365190	4.3470130	-3.9169620
H	-3.2143130	4.3520000	-2.1967380
C	-3.0895860	2.3692180	-3.0481110
H	-2.5980400	1.8781340	-3.9012260
H	-4.1695500	2.3167220	-3.2372320
C	-2.7508850	1.6039930	-1.7548650
H	-3.3126130	2.0552260	-0.9265910
H	-3.0963290	0.5665970	-1.8358850
O	-1.3170360	-2.4187310	2.5367790
O	1.7841020	-2.6489160	0.0682900
P	-0.5872170	0.6649360	0.0282980
W	-0.2509780	-1.8196620	-0.1785550
W	1.8392670	0.4780020	0.1285930
C	3.6187760	0.6620530	1.6948340
H	4.1404880	-0.2308040	2.0133220
C	2.5049610	1.2536670	2.3571280
H	2.0394880	0.8960610	3.2643070
C	2.1353410	2.4127280	1.6110600
H	1.3242810	3.0884150	1.8467790
C	3.0187800	2.5454340	0.5077960
H	3.0039090	3.3356570	-0.2310490
C	3.9437620	1.4525260	0.5485690
H	4.7686220	1.2897310	-0.1311900
C	-1.2736400	-1.6640570	-2.4021280
H	-1.4153360	-0.7183740	-2.9030810
C	-2.1885020	-2.2690270	-1.4754620
H	-3.1538690	-1.8801670	-1.1828310
C	-1.6398790	-3.5290650	-1.0881230
H	-2.0874620	-4.2358290	-0.4016970
C	-0.3758260	-3.6616190	-1.7185230
H	0.3146390	-4.4836450	-1.5819770
C	-0.1565500	-2.5135980	-2.5487180
H	0.7218670	-2.3164410	-3.1486610
C	-1.7373830	1.1924520	1.4484290
C	-1.0788330	1.1311320	2.8406640
H	-0.8023260	0.0942020	3.0655870
H	-0.1570900	1.7174580	2.8503560
C	-2.0251240	1.6579730	3.9358200
H	-1.5352070	1.5720860	4.9143900
H	-2.2065940	2.7311870	3.7709090
C	-3.3669660	0.9138510	3.9441200
H	-4.0377220	1.3451350	4.6983930
H	-3.1973840	-0.1337240	4.2297780
C	-4.0217550	0.9549210	2.5571110
H	-4.3010060	1.9912530	2.3126450
H	-4.9522780	0.3723830	2.5563780
C	-3.0722130	0.4076290	1.4761820
H	-2.8586660	-0.6437240	1.6948570
H	-3.5682610	0.4378880	0.5017220
H	-1.9681230	2.2476630	1.2325440
C	1.9259630	0.6239740	-1.8072220
O	2.0544110	0.7582230	-2.9687750
63
cis-3b; B3LYP // LANL2DZ,6-31G*
N	-0.7206810	-2.3931420	1.0841960
C	2.0600740	-1.1403890	0.4315210
C	-1.3142370	1.6034400	-1.4281100
H	-0.5581650	1.4162760	-2.2026750
C	-1.3047330	3.1213910	-1.1255070
H	-2.0510430	3.3434890	-0.3502440
H	-0.3383820	3.4269020	-0.7164980
C	-1.6330530	3.9498030	-2.3816780
H	-1.6376180	5.0180580	-2.1298690
H	-0.8352460	3.8089030	-3.1267520
C	-2.9780700	3.5407650	-2.9973240
H	-3.1606560	4.1004030	-3.9232940
H	-3.7885280	3.8093860	-2.3038770
C	-3.0284520	2.0302740	-3.2651760
H	-2.3079060	1.7757560	-4.0574050
H	-4.0186590	1.7423540	-3.6410120
C	-2.6996080	1.2237100	-1.9949010
H	-3.4687650	1.4349260	-1.2412990
H	-2.7641230	0.1513830	-2.2056020
O	-1.3128840	-2.9003710	2.0000470
O	2.1152290	-2.3617580	0.2408430
P	-0.6929290	0.5747580	0.0494620
W	0.0742980	-1.7980900	-0.3934620
W	1.7042170	0.7254450	0.5076310
C	2.1901760	2.4296840	-1.1375020
H	1.5139070	2.6989830	-1.9363640
C	3.2332500	1.4678940	-1.2209360
H	3.4684710	0.8512310	-2.0782780
C	3.9362960	1.4745250	0.0232890
H	4.7744810	0.8415110	0.2832190
C	3.3383320	2.4464290	0.8688690
H	3.6535510	2.6922130	1.8741640
C	2.2569620	3.0440480	0.1579500
H	1.6272930	3.8433990	0.5242910
C	-0.5808480	-1.5295700	-2.7276840
H	-0.8497210	-0.5710940	-3.1445510
C	-1.4722820	-2.4400520	-2.0734530
H	-2.5357180	-2.3066210	-1.9299560
C	-0.7191320	-3.6031540	-1.7219630
H	-1.1004260	-4.4822990	-1.2193810
C	0.6252350	-3.3851850	-2.1201840
H	1.4520610	-4.0602530	-1.9419970
C	0.7123200	-2.1059590	-2.7536920
H	1.6067680	-1.6546510	-3.1608650
C	-2.1487020	0.7815740	1.2633250
C	-1.7162500	0.8591100	2.7380540
H	-1.2612910	-0.0930660	3.0355910
H	-0.9488400	1.6279630	2.8672740
C	-2.9148240	1.1644410	3.6550840
H	-2.5802610	1.1745870	4.7001150
H	-3.2882850	2.1770080	3.4371390
C	-4.0565940	0.1555260	3.4691870
H	-4.9147700	0.4308570	4.0959980
H	-3.7217200	-0.8354150	3.8070810
C	-4.4760430	0.0642820	1.9953330
H	-4.9208920	1.0208420	1.6800240
H	-5.2535980	-0.6999870	1.8660440
C	-3.2707150	-0.2691010	1.0975410
H	-2.8865270	-1.2516560	1.3844300
H	-3.5917950	-0.3447550	0.0537600
H	-2.5676610	1.7633350	0.9948530
C	1.4599000	0.5587770	2.4377140
O	1.4587380	0.5124770	3.6075510
63
I1; B3LYP // LANL2DZ,6-31G*
C	-0.1991300	2.0789150	1.6546500
C	-2.3111050	0.7079980	-0.2859510
C	1.7381140	-1.0916250	-1.4263150
H	1.0635080	-0.8682820	-2.2628400
C	1.8173260	-2.6314710	-1.3113420
H	2.4677230	-2.9076780	-0.4679200
H	0.8255200	-3.0430070	-1.0981370
C	2.3706650	-3.2633540	-2.6004790
H	2.4394620	-4.3522410	-2.4789810
H	1.6555580	-3.0831790	-3.4153980
C	3.7398470	-2.6806440	-2.9778330
H	4.0861860	-3.1029040	-3.9297090
H	4.4807330	-2.9718030	-2.2180570
C	3.6841360	-1.1489980	-3.0642100
H	3.0403380	-0.8563770	-3.9068560
H	4.6809580	-0.7411350	-3.2763340
C	3.1337650	-0.5258070	-1.7672320
H	3.8324580	-0.7454920	-0.9483360
H	3.1035850	0.5651240	-1.8675610
O	-0.0137060	2.3779570	2.7820810
O	-2.8114330	1.8075870	-0.1583100
P	0.8464990	-0.3008340	0.0527380
W	-0.4112610	1.7621240	-0.2393700
W	-1.5409430	-1.0683470	0.0220670
C	-3.0956820	-1.2723040	1.8988650
H	-3.7010810	-0.4255670	2.1951120
C	-1.8243950	-1.6042840	2.4184470
H	-1.2929180	-1.0584700	3.1840070
C	-1.3606830	-2.7764100	1.7335190
H	-0.4313450	-3.2973940	1.9148510
C	-2.3653450	-3.1718350	0.8097380
H	-2.3224020	-4.0260760	0.1465020
C	-3.4335780	-2.2285300	0.8881140
H	-4.3497820	-2.2529170	0.3135050
C	0.6961670	2.1256280	-2.3073040
H	1.1083820	1.3192500	-2.8955390
C	1.3872560	2.8644020	-1.2803160
H	2.4097130	2.7174510	-0.9640970
C	0.5090250	3.8861400	-0.8121950
H	0.7278910	4.6153990	-0.0438600
C	-0.7179120	3.7520100	-1.5107050
H	-1.6041920	4.3503770	-1.3413320
C	-0.6019170	2.6759750	-2.4527080
H	-1.3659650	2.3496300	-3.1455230
C	2.1180970	-0.5356680	1.4497520
C	1.5384090	-0.8767490	2.8352350
H	0.8889930	-0.0593870	3.1708290
H	0.9232950	-1.7787920	2.7721800
C	2.6521310	-1.0988020	3.8749250
H	2.2028780	-1.3122750	4.8535240
H	3.2332270	-1.9912040	3.5967820
C	3.5947190	0.1081950	3.9715790
H	4.4039390	-0.0960770	4.6843830
H	3.0381970	0.9719940	4.3623540
C	4.1707140	0.4614310	2.5937930
H	4.8258830	-0.3540980	2.2516890
H	4.7994130	1.3588350	2.6607370
C	3.0539560	0.6923930	1.5609110
H	2.4591740	1.5632860	1.8594400
H	3.4956910	0.9324800	0.5875930
H	2.7238930	-1.3948140	1.1257010
N	-1.4326450	-1.5718110	-1.7010970
O	-1.4026400	-2.0016180	-2.8211900
63
cis-I1; B3LYP // LANL2DZ,6-31G*
C	0.3923300	2.4334010	1.2450380
C	-2.1751050	0.7988390	0.6072040
C	1.5527680	-1.2335370	-1.5534620
H	0.7322780	-1.1568720	-2.2809950
C	1.8273470	-2.7338970	-1.2985680
H	2.6678140	-2.8366060	-0.5992620
H	0.9706730	-3.2115320	-0.8147150
C	2.1835140	-3.4686560	-2.6040380
H	2.3861300	-4.5263870	-2.3922130
H	1.3167800	-3.4474680	-3.2825390
C	3.3891770	-2.8247640	-3.3035890
H	3.5849620	-3.3213340	-4.2622700
H	4.2856720	-2.9749510	-2.6843730
C	3.1735260	-1.3191240	-3.5147710
H	2.3632660	-1.1648320	-4.2434230
H	4.0728990	-0.8632620	-3.9481370
C	2.8142710	-0.6107560	-2.1950690
H	3.6594790	-0.7138090	-1.5027170
H	2.6855130	0.4630010	-2.3650310
O	0.9095110	2.9674210	2.1583450
O	-2.5865700	1.9374520	0.6303060
P	0.8729720	-0.3054230	-0.0377240
W	-0.4295780	1.7428370	-0.3621140
W	-1.4736450	-1.0197120	0.5866840
C	-1.6735400	-2.6414560	-1.2670370
H	-0.9180850	-2.7516040	-2.0310790
C	-2.8045000	-1.7915260	-1.3409220
H	-3.0535900	-1.1288750	-2.1584600
C	-3.5601300	-1.9610100	-0.1378010
H	-4.4834020	-1.4550210	0.1107640
C	-2.8966390	-2.9298640	0.6650780
H	-3.2234420	-3.2810350	1.6352360
C	-1.7211320	-3.3500170	-0.0267270
H	-1.0168830	-4.0965040	0.3146730
C	0.2119920	1.7993340	-2.6245510
H	0.7318030	0.9938470	-3.1205480
C	0.8297720	2.8963810	-1.9319770
H	1.8902980	3.0684150	-1.8115630
C	-0.2206040	3.7767510	-1.5075650
H	-0.0982130	4.7111570	-0.9773420
C	-1.4531050	3.2234320	-1.9597410
H	-2.4330250	3.6335180	-1.7469540
C	-1.1987240	2.0156640	-2.6622290
H	-1.9341940	1.3900540	-3.1488090
C	2.3281290	-0.4494230	1.1790670
C	1.8915000	-0.6168960	2.6454690
H	1.3035420	0.2547440	2.9560030
H	1.2380520	-1.4874150	2.7448170
C	3.1031240	-0.7781390	3.5807360
H	2.7532010	-0.8540790	4.6179560
H	3.6124960	-1.7273220	3.3525480
C	4.1026880	0.3767190	3.4339740
H	4.9754960	0.2113240	4.0789720
H	3.6301690	1.3100320	3.7712080
C	4.5404570	0.5358850	1.9717850
H	5.1104390	-0.3537680	1.6621350
H	5.2180310	1.3931510	1.8654690
C	3.3283720	0.7229560	1.0411930
H	2.8212220	1.6563680	1.3002120
H	3.6697420	0.8285360	0.0058320
H	2.8487010	-1.3727810	0.8862660
N	-1.2202990	-1.0399230	2.3703690
O	-1.1822830	-1.1624870	3.5581590
63
I2*(forced); B3LYP // LANL2DZ,6-31G*
C	-1.0848510	-1.2802790	-1.7598550
C	2.1741220	-0.6232570	-1.4510280
H	1.4755580	-0.5572590	-2.2957130
C	2.6794660	-2.0811950	-1.3767060
H	3.3327200	-2.1984640	-0.4987860
H	1.8295560	-2.7575440	-1.2288780
C	3.4599820	-2.4809400	-2.6416310
H	3.8372980	-3.5066570	-2.5378400
H	2.7717230	-2.4861010	-3.4994870
C	4.6165590	-1.5123690	-2.9268450
H	5.1246720	-1.7892570	-3.8592910
H	5.3660260	-1.5950970	-2.1254350
C	4.1172520	-0.0624640	-3.0024390
H	3.4553690	0.0484800	-3.8740410
H	4.9591850	0.6243320	-3.1593570
C	3.3491300	0.3367700	-1.7293630
H	4.0461790	0.3246610	-0.8798830
H	2.9868340	1.3679320	-1.8173600
O	-0.9356780	1.6238470	2.8341340
O	-1.0857460	-1.3898150	-2.9249910
P	1.1140030	-0.1664690	0.0399170
W	-0.7736610	1.4372660	-0.1753730
W	-1.1434790	-1.1999090	0.2010070
C	-2.7800730	-2.4296190	1.3280550
H	-3.7026970	-1.9584790	1.6384010
C	-1.5920150	-2.5759570	2.1133990
H	-1.4454700	-2.1901920	3.1153010
C	-0.6177950	-3.2644110	1.3424140
H	0.3857900	-3.5115790	1.6595310
C	-1.1870200	-3.5510610	0.0687890
H	-0.7089970	-4.0998100	-0.7312080
C	-2.5373220	-3.0407020	0.0603150
H	-3.2543420	-3.1413580	-0.7425310
C	-0.9130800	2.3780580	-2.3850010
H	-0.9370860	1.7317420	-3.2534240
C	0.2574230	2.9271120	-1.7821840
H	1.2718230	2.7895410	-2.1288900
C	-0.1435830	3.6958970	-0.6532180
H	0.5128250	4.2478120	0.0063790
C	-1.5717250	3.6172320	-0.5579740
H	-2.1859950	4.0959820	0.1935250
C	-2.0489570	2.8040490	-1.6297240
H	-3.0816490	2.5470120	-1.8237750
C	2.3478670	0.0789480	1.4535260
C	1.8585700	-0.5326040	2.7825870
H	0.9312100	-0.0343430	3.0919660
H	1.6179600	-1.5925440	2.6386200
C	2.9096230	-0.3799730	3.8968170
H	2.5183020	-0.7955910	4.8345430
H	3.7998920	-0.9736160	3.6391580
C	3.3191860	1.0867420	4.0937330
H	4.0988050	1.1646840	4.8624100
H	2.4538690	1.6563620	4.4622880
C	3.8051260	1.7051360	2.7752660
H	4.7389700	1.2124140	2.4646440
H	4.0458000	2.7669470	2.9170520
C	2.7540610	1.5542720	1.6612580
H	1.8580900	2.1300680	1.9272950
H	3.1349080	1.9812970	0.7258140
H	3.2442320	-0.4800330	1.1438730
O	-3.8270150	0.3377760	-0.3008030
C	-2.6362700	0.2343470	-0.1641090
N	-0.8672270	1.4788720	1.6468540
63
I3; B3LYP // LANL2DZ,6-31G*
C	-0.8561470	1.7007310	1.6391690
C	-1.0536540	-1.4707900	-1.7993750
C	2.1368580	-0.6115290	-1.4713420
H	1.4377530	-0.5669080	-2.3172580
C	2.6683650	-2.0585780	-1.3889930
H	3.3285270	-2.1607000	-0.5145860
H	1.8318650	-2.7500040	-1.2335160
C	3.4486910	-2.4524280	-2.6553860
H	3.8444330	-3.4709780	-2.5489190
H	2.7561660	-2.4731940	-3.5094530
C	4.5872760	-1.4652930	-2.9515160
H	5.0977310	-1.7394350	-3.8835700
H	5.3401970	-1.5292920	-2.1515620
C	4.0620610	-0.0248330	-3.0354970
H	3.3960590	0.0679050	-3.9060620
H	4.8914250	0.6754340	-3.2002150
C	3.2899710	0.3702200	-1.7635930
H	3.9905390	0.3826820	-0.9169950
H	2.8999180	1.3908200	-1.8632690
O	-0.9114480	1.9558620	2.7786420
O	-1.0383480	-1.6716940	-2.9509810
P	1.0476950	-0.1509990	0.0021700
W	-0.8247360	1.3915140	-0.3068800
W	-1.1553010	-1.2250880	0.1499590
C	-2.6605330	-2.3239220	1.5508420
H	-3.5096980	-1.7679430	1.9265320
C	-1.3832210	-2.4547010	2.1870230
H	-1.0960900	-2.0178460	3.1344100
C	-0.5586390	-3.2711290	1.3607920
H	0.4657420	-3.5515500	1.5630450
C	-1.3086370	-3.6332370	0.2122680
H	-0.9592880	-4.2552180	-0.6014160
C	-2.6204510	-3.0541550	0.3253540
H	-3.4384300	-3.1794600	-0.3703050
C	-0.4027890	2.5318830	-2.3436550
H	-0.0086460	2.0082170	-3.2048550
C	0.3623150	3.2485740	-1.3769730
H	1.4398320	3.3316860	-1.3523090
C	-0.5368390	3.8034530	-0.4307120
H	-0.2584730	4.3929360	0.4334390
C	-1.8738770	3.4528440	-0.8088810
H	-2.7816970	3.7471680	-0.3009130
C	-1.7896380	2.6640010	-1.9956870
H	-2.6283870	2.2510520	-2.5411720
C	2.2902620	0.0196400	1.4266730
C	1.7948060	-0.5647120	2.7640040
H	0.8998030	-0.0207650	3.0919350
H	1.4987740	-1.6105280	2.6274200
C	2.8721030	-0.4678030	3.8597960
H	2.4766170	-0.8636010	4.8044600
H	3.7243170	-1.1079450	3.5857970
C	3.3643450	0.9739650	4.0503890
H	4.1644470	1.0067220	4.8010550
H	2.5406350	1.5889500	4.4409600
C	3.8520430	1.5693390	2.7221440
H	4.7521730	1.0299680	2.3906640
H	4.1498530	2.6171040	2.8598200
C	2.7700690	1.4743120	1.6318050
H	1.9100100	2.0919880	1.9211720
H	3.1489610	1.8901380	0.6909890
H	3.1592230	-0.5785380	1.1128940
N	-2.4667290	0.2637870	-0.1274370
O	-3.6899940	0.4082000	-0.1712160
63
cis-I3; B3LYP // LANL2DZ,6-31G*
C	-0.7646520	0.6846730	-2.4633980
C	-1.0533880	-2.0469670	-1.3570960
C	2.1619060	-0.8713130	-1.2428200
H	1.4635030	-1.0478370	-2.0714420
C	2.7337810	-2.2406990	-0.8216410
H	3.4087800	-2.1143740	0.0383290
H	1.9183350	-2.8948780	-0.4903800
C	3.5095850	-2.9068930	-1.9721260
H	3.9368610	-3.8597010	-1.6326730
H	2.8065200	-3.1493290	-2.7820330
C	4.6146710	-1.9908400	-2.5188090
H	5.1180080	-2.4675200	-3.3696590
H	5.3814370	-1.8452480	-1.7428290
C	4.0488700	-0.6238260	-2.9310400
H	3.3672980	-0.7537720	-3.7840370
H	4.8568170	0.0361400	-3.2733010
C	3.2852690	0.0420560	-1.7718460
H	3.9982570	0.2592590	-0.9640770
H	2.8672610	1.0032870	-2.0969420
O	-0.7475970	0.3877800	-3.5891870
O	-1.0543270	-2.6132490	-2.3757270
P	1.0340980	-0.1045590	0.0663120
W	-0.8459040	1.3058280	-0.5815850
W	-1.1254520	-1.1884920	0.4231750
C	-2.6190390	-1.9809890	2.0337350
H	-3.4988490	-1.3766000	2.2118260
C	-1.3556520	-1.8539740	2.6946010
H	-1.1240900	-1.1662850	3.4966840
C	-0.4601890	-2.8103890	2.1269830
H	0.5709300	-2.9671560	2.4114030
C	-1.1564940	-3.5171980	1.1167650
H	-0.7501980	-4.3134790	0.5072880
C	-2.5028700	-3.0058000	1.0516800
H	-3.2919940	-3.3634400	0.4052050
C	-1.9412760	3.2199650	0.1281200
H	-2.8123320	3.0720240	0.7530540
C	-1.9490800	3.2814990	-1.2961040
H	-2.8210930	3.2309750	-1.9330250
C	-0.5902800	3.4617480	-1.7249120
H	-0.2571270	3.5403480	-2.7518450
C	0.2435160	3.5092020	-0.5829730
H	1.3179050	3.6235950	-0.5884490
C	-0.5830680	3.3499190	0.5722920
H	-0.2494430	3.3708580	1.6009140
C	2.2337960	0.3693570	1.4649090
C	1.6364890	0.2275140	2.8775490
H	0.7697980	0.8982530	2.9748740
H	1.2602550	-0.7887260	3.0259340
C	2.6659010	0.5559020	3.9749850
H	2.1925480	0.4782790	4.9626430
H	3.4643900	-0.2007550	3.9526800
C	3.2883950	1.9463960	3.7893220
H	4.0572590	2.1246190	4.5518070
H	2.5144250	2.7140290	3.9407310
C	3.8796710	2.0990770	2.3816500
H	4.7365760	1.4183040	2.2687680
H	4.2690730	3.1155880	2.2382300
C	2.8314350	1.7849350	1.3002950
H	2.0169780	2.5163500	1.3763720
H	3.2704860	1.9101840	0.3052420
H	3.0578450	-0.3553510	1.3821350
N	-2.4313960	0.2659290	0.0270640
O	-3.6195170	0.5099960	0.2941710
63
I4; B3LYP // LANL2DZ,6-31G*
C	-0.3149660	2.1417340	-1.7345690
N	2.1897000	0.6004460	-0.4142610
C	-1.5878910	-0.9112580	1.6793230
H	-0.8310680	-0.5938970	2.4078460
C	-1.6805260	-2.4505930	1.7627140
H	-2.4183870	-2.8177350	1.0342790
H	-0.7178620	-2.8981440	1.4916020
C	-2.0887600	-2.9144740	3.1729400
H	-2.1786370	-4.0084680	3.1923810
H	-1.2859430	-2.6535370	3.8776040
C	-3.4007610	-2.2631840	3.6334470
H	-3.6322410	-2.5611330	4.6638670
H	-4.2275190	-2.6310740	3.0077170
C	-3.3299630	-0.7338120	3.5215930
H	-2.5892350	-0.3493560	4.2385620
H	-4.2933990	-0.2860380	3.7972100
C	-2.9390690	-0.2945070	2.0986090
H	-3.7245290	-0.6247130	1.4065170
H	-2.9080460	0.7992490	2.0359210
O	-0.7860410	2.4437000	-2.7787460
O	2.5288930	1.7312300	-0.8505980
P	-0.8421710	-0.2887290	0.0443900
W	0.4181170	1.8272810	0.0025580
W	1.5406120	-1.0946720	-0.1771600
C	2.9077560	-2.1365160	-1.7801230
H	3.7134620	-1.5642300	-2.2221540
C	1.5870890	-2.2587710	-2.3087620
H	1.2199440	-1.8038810	-3.2176340
C	0.8502840	-3.0959350	-1.4193780
H	-0.1865970	-3.3814190	-1.5242020
C	1.7070940	-3.4987350	-0.3641700
H	1.4360580	-4.1404970	0.4639720
C	2.9934400	-2.9036810	-0.5761960
H	3.8760460	-3.0561800	0.0292580
C	-0.3521790	2.3423060	2.1929740
H	-0.9318110	1.6565530	2.7935950
C	-0.8821970	3.2774530	1.2416620
H	-1.9261670	3.4438690	1.0149350
C	0.2239230	4.0312240	0.7235460
H	0.1675420	4.8475660	0.0166240
C	1.4039800	3.5589200	1.3748620
H	2.4110730	3.8953280	1.1599630
C	1.0554960	2.5342430	2.2897320
H	1.7360480	1.9739670	2.9170420
C	-2.2160320	-0.6663520	-1.2182100
C	-1.7284570	-0.9460100	-2.6539360
H	-1.2098000	-0.0613300	-3.0397740
H	-1.0096330	-1.7675160	-2.6610580
C	-2.9002560	-1.3003390	-3.5895490
H	-2.5185380	-1.4683830	-4.6050900
H	-3.3489030	-2.2514470	-3.2634920
C	-3.9796640	-0.2099400	-3.5994350
H	-4.8238940	-0.5150660	-4.2312680
H	-3.5640980	0.7055330	-4.0431490
C	-4.4569230	0.0949710	-2.1739600
H	-4.9814860	-0.7829390	-1.7665670
H	-5.1840150	0.9173790	-2.1820610
C	-3.2767620	0.4638250	-1.2575790
H	-2.8032660	1.3751410	-1.6358970
H	-3.6474620	0.6944540	-0.2556410
H	-2.7037170	-1.5799030	-0.8429710
C	1.7372400	-1.1671190	1.7761350
O	1.9388210	-1.2696940	2.9226610
63
cis-I4; B3LYP // LANL2DZ,6-31G*
C	0.2797070	1.9313550	1.7712230
N	2.3120010	0.4277070	-0.1275240
C	-1.5447360	-0.7841010	1.6588400
H	-0.6668930	-0.7002710	2.3106020
C	-2.0211660	-2.2487870	1.7125250
H	-2.9116760	-2.3791290	1.0805410
H	-1.2472050	-2.9155620	1.3097170
C	-2.3646640	-2.6632250	3.1554310
H	-2.7382410	-3.6958030	3.1686970
H	-1.4431430	-2.6538410	3.7549090
C	-3.3925760	-1.7139250	3.7893920
H	-3.5760620	-1.9996350	4.8331430
H	-4.3538910	-1.8192090	3.2634620
C	-2.9294320	-0.2514870	3.7086440
H	-2.0317350	-0.1128330	4.3271390
H	-3.6986910	0.4140630	4.1212620
C	-2.6060740	0.1642270	2.2621300
H	-3.5317710	0.1401520	1.6746850
H	-2.2390900	1.1937000	2.2449560
O	0.1130070	2.0966560	2.9305510
O	2.6659600	1.6054640	0.1053910
P	-0.7955620	-0.2514520	0.0030680
W	0.4631670	1.8518470	-0.1287010
W	1.5595390	-1.2089480	-0.3181240
C	2.8935470	-2.3736150	-1.8455560
H	3.8220650	-1.9211740	-2.1699380
C	1.6354960	-2.2749630	-2.5186830
H	1.4482460	-1.7377380	-3.4381840
C	0.6887200	-3.0233460	-1.7687310
H	-0.3593170	-3.1387090	-2.0058380
C	1.3474210	-3.5968840	-0.6491770
H	0.8939380	-4.2381820	0.0945870
C	2.7283600	-3.2003610	-0.6914590
H	3.5077410	-3.5239300	-0.0157530
C	1.1083220	3.6001250	-1.6498810
H	2.1501660	3.7370160	-1.9127260
C	0.4769080	4.1234960	-0.4708030
H	0.9225780	4.7956090	0.2497220
C	-0.8896350	3.6771730	-0.4797970
H	-1.6607850	3.9635960	0.2218570
C	-1.0567870	2.8663110	-1.6438510
H	-1.9841350	2.3990080	-1.9424310
C	0.1656480	2.8446440	-2.3841040
H	0.3423720	2.3282240	-3.3178930
C	-2.0497650	-0.8225750	-1.3178780
C	-1.5858960	-0.5401660	-2.7604550
H	-1.5324210	0.5420410	-2.9189470
H	-0.5727900	-0.9149680	-2.9196600
C	-2.5475860	-1.1437100	-3.7990110
H	-2.1892360	-0.9173210	-4.8117300
H	-2.5492260	-2.2406180	-3.7067480
C	-3.9759650	-0.6170030	-3.6065550
H	-4.6603180	-1.0901770	-4.3220610
H	-3.9944270	0.4616640	-3.8224460
C	-4.4565850	-0.8562520	-2.1697270
H	-4.5616540	-1.9383940	-2.0005120
H	-5.4534360	-0.4216210	-2.0213860
C	-3.4838810	-0.2807600	-1.1224630
H	-3.4773630	0.8161550	-1.1884590
H	-3.8564730	-0.5278260	-0.1263100
H	-2.1024950	-1.9142070	-1.1886220
C	1.6695540	-1.5602950	1.6114070
O	1.8214680	-1.8371450	2.7318190
63
I5; B3LYP // LANL2DZ,6-31G*
C	2.8069850	-0.2232300	0.3887230
C	1.4750650	-1.9966460	-0.6747670
C	-1.1159690	2.3310690	1.0306240
H	-0.5016770	3.2337000	1.1544440
C	-1.5715970	1.8901290	2.4316860
H	-2.1873820	0.9883840	2.3488970
H	-0.7030640	1.6422700	3.0500590
C	-2.3953260	2.9973640	3.1158830
H	-2.7238720	2.6523780	4.1045820
H	-1.7544650	3.8753990	3.2877830
C	-3.6062580	3.4094900	2.2668780
H	-4.1516800	4.2288740	2.7523000
H	-4.3031420	2.5620050	2.1985640
C	-3.1744440	3.8215660	0.8524400
H	-2.5775510	4.7443270	0.9060360
H	-4.0530600	4.0533350	0.2364660
C	-2.3452170	2.7165520	0.1740210
H	-2.9690820	1.8246440	0.0361380
H	-2.0364330	3.0468980	-0.8262910
O	3.8857390	0.1359590	0.1112820
O	1.8492400	-2.6777370	-1.5587620
P	0.0050710	1.1230430	0.0874810
W	1.0622950	-0.9499380	0.9426450
W	-1.0594250	-0.8940720	-0.7798000
C	-1.0163100	-2.1648560	-2.8441280
H	-0.5113750	-3.1225810	-2.8439430
C	-0.4116920	-0.9208490	-3.1596710
H	0.6158380	-0.7796860	-3.4606220
C	-1.4037330	0.0956530	-2.9786830
H	-1.2739720	1.1545620	-3.1525940
C	-2.6202570	-0.5313660	-2.5896050
H	-3.5563850	-0.0315270	-2.3785220
C	-2.3806700	-1.9354880	-2.4951660
H	-3.1074560	-2.6884800	-2.2200980
C	-0.3042710	-1.3391610	2.9292810
H	-1.3173830	-0.9731620	2.9985220
C	0.8822550	-0.6672270	3.3576570
H	0.9353740	0.3031590	3.8310810
C	1.9884630	-1.5209940	3.0917770
H	3.0274040	-1.2978450	3.2974470
C	1.4987530	-2.7145560	2.4903080
H	2.0945570	-3.5657640	2.1890390
C	0.0740600	-2.6024690	2.4009250
H	-0.6005390	-3.3567240	2.0195480
C	0.9598780	2.3961500	-0.9461410
C	1.6700360	1.8463550	-2.1964790
H	2.4020640	1.0865700	-1.9011680
H	0.9517140	1.3539460	-2.8552300
C	2.3840880	2.9647690	-2.9790880
H	2.9023350	2.5303410	-3.8434520
H	1.6328890	3.6605930	-3.3827620
C	3.3710190	3.7422360	-2.0988160
H	3.8284910	4.5600880	-2.6700010
H	4.1879070	3.0737220	-1.7921370
C	2.6706610	4.2893600	-0.8482330
H	1.9283450	5.0455280	-1.1449800
H	3.3921140	4.7982450	-0.1962350
C	1.9720570	3.1669770	-0.0606360
H	2.7276940	2.4659210	0.3102210
H	1.4794650	3.5933500	0.8208210
H	0.1932090	3.1117860	-1.2816900
N	-2.3253470	-0.9019260	0.4696650
O	-3.2838900	-0.9174400	1.2117030
63
TS1; B3LYP // LANL2DZ,6-31G*
C	2.7421370	-0.4718470	0.1706140
C	0.8618340	-2.2814450	-0.2996500
C	-1.1662730	2.2954000	0.9694860
H	-0.5415430	3.1908300	1.0988560
C	-1.6903290	1.8966980	2.3594850
H	-2.3073340	0.9958080	2.2757510
H	-0.8549370	1.6612210	3.0240080
C	-2.5300460	3.0288820	2.9813810
H	-2.9076160	2.7086450	3.9608500
H	-1.8847710	3.9013210	3.1651250
C	-3.6946710	3.4428610	2.0715740
H	-4.2472420	4.2808470	2.5153210
H	-4.4025960	2.6058470	1.9879690
C	-3.1905640	3.8181400	0.6713070
H	-2.5789140	4.7305320	0.7339350
H	-4.0348810	4.0530980	0.0100560
C	-2.3522100	2.6838160	0.0557690
H	-2.9877970	1.8006800	-0.0852540
H	-1.9987650	2.9856350	-0.9385780
O	3.8049260	-0.2638780	-0.2852680
O	0.6656290	-3.2079720	-1.0284330
P	-0.0117630	1.0541350	0.1005450
W	1.0658860	-0.9166340	1.0658990
W	-1.1291900	-0.9513770	-0.7936290
C	-1.2650330	-2.0150750	-2.9998170
H	-0.8394920	-3.0001110	-3.1330960
C	-0.5862640	-0.7905200	-3.1993940
H	0.4290300	-0.6787210	-3.5511080
C	-1.4924830	0.2640130	-2.8417750
H	-1.3004640	1.3242780	-2.9161310
C	-2.7303560	-0.3210990	-2.4583170
H	-3.6181380	0.2114740	-2.1446800
C	-2.5840350	-1.7390720	-2.5275240
H	-3.3461410	-2.4708480	-2.2938360
C	-0.1217800	-1.0976920	3.1772180
H	-1.1599790	-0.8171040	3.2739860
C	1.0171640	-0.2633310	3.4168470
H	1.0002680	0.7713400	3.7298110
C	2.1878140	-1.0357630	3.2004760
H	3.2072730	-0.6857200	3.2978690
C	1.7906800	-2.3511750	2.8207660
H	2.4531140	-3.1795450	2.6092000
C	0.3589160	-2.3855830	2.8137820
H	-0.2529380	-3.2491030	2.5883920
C	0.9539950	2.3233860	-0.9383680
C	1.6412210	1.7984060	-2.2122520
H	2.3443810	1.0010420	-1.9509880
H	0.9060560	1.3645020	-2.8928610
C	2.3952870	2.9209190	-2.9515060
H	2.8928780	2.5029560	-3.8359730
H	1.6704160	3.6618080	-3.3220790
C	3.4156330	3.6223260	-2.0461720
H	3.9029720	4.4442670	-2.5860380
H	4.2060540	2.9097180	-1.7713140
C	2.7415540	4.1443910	-0.7708720
H	2.0296720	4.9419510	-1.0316980
H	3.4848750	4.5954140	-0.1009040
C	2.0014320	3.0173960	-0.0299020
H	2.7283730	2.2671620	0.3028370
H	1.5309970	3.4213280	0.8748280
H	0.2141680	3.0804980	-1.2402080
N	-2.3827520	-0.9342900	0.4700580
O	-3.3579990	-0.9155530	1.1831090
63
TS2; B3LYP // LANL2DZ,6-31G* 
C	-0.2729680	2.3493100	1.6072000
C	-1.7814350	0.3036420	1.6889880
C	1.8051870	-1.0131730	-1.4369390
H	2.5566770	-0.2342450	-1.6372380
C	0.9383280	-1.1850730	-2.6999120
H	0.1762710	-1.9497810	-2.5007010
H	0.3887240	-0.2682550	-2.9218450
C	1.7745580	-1.6113980	-3.9179390
H	1.1187480	-1.7317990	-4.7895630
H	2.4886010	-0.8136340	-4.1724890
C	2.5418330	-2.9105740	-3.6406970
H	3.1725430	-3.1774660	-4.4981010
H	1.8233690	-3.7338270	-3.5118140
C	3.3953690	-2.7789970	-2.3731960
H	4.1950410	-2.0446250	-2.5508310
H	3.8935600	-3.7299050	-2.1441530
C	2.5681000	-2.3274500	-1.1544820
H	1.8458560	-3.1142980	-0.8901770
H	3.2425510	-2.2168470	-0.2999260
O	-0.0469790	2.9179320	2.6115580
O	-2.0963830	0.6174790	2.7871560
P	0.7887400	-0.3702330	0.0379360
W	-0.5774490	1.6551610	-0.1582100
W	-1.6048680	-1.0196050	0.1894040
C	-3.2762500	-2.3595890	1.1446800
H	-4.1315780	-1.9063830	1.6267220
C	-2.0541790	-2.7460450	1.7884870
H	-1.8213190	-2.6084690	2.8356000
C	-1.2085370	-3.3285340	0.8056070
H	-0.2094920	-3.7076840	0.9747520
C	-1.8942400	-3.3237780	-0.4431820
H	-1.5153440	-3.7074140	-1.3808060
C	-3.1727720	-2.7202040	-0.2332890
H	-3.9315700	-2.5659060	-0.9897120
C	-0.3292680	2.3028290	-2.5465170
H	-0.6209410	1.6478890	-3.3530520
C	0.9408310	2.3889810	-1.9309670
H	1.8237770	1.8353830	-2.2190720
C	0.8785170	3.3408040	-0.8657790
H	1.7062720	3.6701960	-0.2535150
C	-0.4626050	3.8650180	-0.8275360
H	-0.8211350	4.6549480	-0.1819370
C	-1.2089270	3.1730880	-1.8293630
H	-2.2634130	3.3076820	-2.0405540
C	1.9543290	-0.6260250	1.4990140
C	1.2686840	-0.5215760	2.8742240
H	0.8344250	0.4741450	3.0040680
H	0.4395620	-1.2350610	2.9366870
C	2.2719370	-0.7830800	4.0120270
H	1.7627260	-0.6796650	4.9783300
H	2.6303700	-1.8224610	3.9552290
C	3.4722870	0.1713810	3.9377110
H	4.1905610	-0.0544350	4.7362650
H	3.1246300	1.2004700	4.1071830
C	4.1587450	0.0884570	2.5672130
H	4.6125290	-0.9069180	2.4470350
H	4.9797020	0.8145160	2.5043360
C	3.1629080	0.3335870	1.4196110
H	2.7911530	1.3658600	1.4710500
H	3.6793890	0.2308400	0.4562880
H	2.3261940	-1.6552930	1.4043160
N	-1.9840660	-0.1218020	-1.3795050
O	-2.4455270	0.1473270	-2.4669560
63
3b; wB97XD // LANL2DZ,6-31G*
N	-0.8441340	-2.0621960	1.5149280
C	1.9220590	-1.4241920	0.0820260
C	-1.2118610	1.6536550	-1.4307290
H	-0.6696280	1.2149510	-2.2770920
C	-0.7357040	3.1142960	-1.3304500
H	-1.2238450	3.6067330	-0.4763870
H	0.3429880	3.1354750	-1.1424930
C	-1.0574110	3.8864790	-2.6145550
H	-0.7387830	4.9303290	-2.5109890
H	-0.4719710	3.4562830	-3.4389510
C	-2.5472960	3.8169120	-2.9589980
H	-2.7429400	4.3305300	-3.9071880
H	-3.1225330	4.3471130	-2.1864400
C	-3.0299490	2.3661070	-3.0310670
H	-2.5348950	1.8588030	-3.8717910
H	-4.1073580	2.3315000	-3.2302030
C	-2.7152580	1.6149540	-1.7320880
H	-3.2647670	2.0917070	-0.9096240
H	-3.0792830	0.5830680	-1.7969310
O	-1.3526240	-2.3410930	2.5657970
O	1.7429580	-2.6425670	0.1145710
P	-0.5853840	0.6725540	0.0319730
W	-0.2683930	-1.7807440	-0.1234000
W	1.8044120	0.4690350	0.1183980
C	3.5511900	0.7284680	1.6613220
H	4.0980230	-0.1388520	2.0055980
C	2.4121320	1.2940400	2.2965150
H	1.9503980	0.9399080	3.2066540
C	2.0111830	2.4192970	1.5204970
H	1.1727500	3.0707490	1.7270930
C	2.8952210	2.5522440	0.4221140
H	2.8583320	3.3213230	-0.3373360
C	3.8563330	1.4963420	0.4985730
H	4.6912530	1.3454750	-0.1706290
C	-1.2625630	-1.5746850	-2.3217470
H	-1.3827770	-0.6260760	-2.8220570
C	-2.1910840	-2.1627000	-1.4025820
H	-3.1474470	-1.7531470	-1.1084890
C	-1.6731600	-3.4345320	-1.0233260
H	-2.1385270	-4.1354620	-0.3435340
C	-0.4103700	-3.5869620	-1.6444130
H	0.2622640	-4.4232680	-1.5095630
C	-0.1634470	-2.4402630	-2.4641580
H	0.7246920	-2.2506300	-3.0513310
C	-1.7220490	1.1930260	1.4255880
C	-1.0564390	1.1041670	2.8056850
H	-0.7444280	0.0699860	2.9915010
H	-0.1554000	1.7194630	2.8255210
C	-2.0038940	1.5650660	3.9194620
H	-1.5080580	1.4512470	4.8905810
H	-2.2118250	2.6381430	3.7942070
C	-3.3237080	0.7927130	3.9016270
H	-3.9945770	1.1671980	4.6836840
H	-3.1249480	-0.2645870	4.1217140
C	-3.9890450	0.8973340	2.5283620
H	-4.2667190	1.9434890	2.3315530
H	-4.9168390	0.3135250	2.5076480
C	-3.0444730	0.3986670	1.4306070
H	-2.8208880	-0.6560120	1.6170680
H	-3.5405140	0.4533650	0.4577900
H	-1.9597410	2.2506890	1.2304170
C	1.8428050	0.5530370	-1.8143360
O	1.9061830	0.6405220	-2.9805880
63
I3; wB97XD // LANL2DZ,6-31G*
C	-0.8188550	1.6623900	1.6703370
C	-1.0276260	-1.3898410	-1.7804430
C	2.1039080	-0.5907980	-1.4714160
H	1.4137710	-0.4833860	-2.3192010
C	2.5633460	-2.0566510	-1.4316380
H	3.2088870	-2.2146480	-0.5542440
H	1.6905330	-2.7075760	-1.3049020
C	3.3322170	-2.4408260	-2.7001190
H	3.6813700	-3.4777900	-2.6283970
H	2.6458940	-2.3956860	-3.5574300
C	4.5121800	-1.4975280	-2.9481960
H	5.0238050	-1.7644430	-3.8801660
H	5.2464440	-1.6157890	-2.1381830
C	4.0498160	-0.0389380	-2.9956080
H	3.3878650	0.1026270	-3.8618370
H	4.9072760	0.6292050	-3.1391220
C	3.2941620	0.3458230	-1.7185180
H	3.9896020	0.2963700	-0.8687810
H	2.9486460	1.3841360	-1.7840480
O	-0.8589750	1.8976910	2.8087360
O	-1.0015770	-1.5421550	-2.9340310
P	1.0525850	-0.1532480	0.0013200
W	-0.7979140	1.3702530	-0.2726920
W	-1.1162170	-1.2162370	0.1689780
C	-2.5586950	-2.3598800	1.5424800
H	-3.4266500	-1.8469700	1.9351780
C	-1.2746860	-2.4464760	2.1639350
H	-0.9955800	-2.0072940	3.1125960
C	-0.4234470	-3.2072470	1.3179610
H	0.6162940	-3.4394030	1.5003460
C	-1.1630340	-3.5776130	0.1688160
H	-0.7913070	-4.1676140	-0.6580360
C	-2.4972320	-3.0610040	0.3028460
H	-3.3152730	-3.2120340	-0.3867190
C	-0.3963150	2.4301250	-2.3144070
H	-0.0677740	1.8667090	-3.1779780
C	0.4472870	3.1023940	-1.3878240
H	1.5273340	3.1226670	-1.4070920
C	-0.3727280	3.7081900	-0.4072530
H	-0.0216030	4.2838790	0.4387860
C	-1.7436580	3.4387990	-0.7283120
H	-2.6102640	3.7966960	-0.1912240
C	-1.7543170	2.6449780	-1.9132320
H	-2.6367380	2.2765940	-2.4194930
C	2.2778480	0.0162990	1.4014960
C	1.7553380	-0.5600860	2.7242880
H	0.8265270	-0.0474200	3.0035400
H	1.5061340	-1.6178440	2.5924160
C	2.7783880	-0.4047630	3.8548140
H	2.3582850	-0.7918110	4.7907840
H	3.6626590	-1.0177990	3.6272530
C	3.2099790	1.0531320	4.0274930
H	3.9613790	1.1359670	4.8214120
H	2.3428720	1.6503570	4.3426390
C	3.7554240	1.6172200	2.7137550
H	4.6738830	1.0780630	2.4392700
H	4.0321670	2.6712240	2.8357660
C	2.7264490	1.4764780	1.5882590
H	1.8446270	2.0847340	1.8264310
H	3.1322280	1.8721010	0.6502860
H	3.1583980	-0.5757300	1.1090380
N	-2.4396010	0.2613170	-0.0665800
O	-3.6555820	0.4064070	-0.0830600
63
3b; M06-2X // LANL2DZ,6-31G* 
N	-0.8558450	-2.0900320	1.4934890
C	1.9329190	-1.4329140	0.0642010
C	-1.2275640	1.6466880	-1.4240170
H	-0.7076310	1.1816710	-2.2787960
C	-0.7195920	3.0912120	-1.3502640
H	-1.1933400	3.6088940	-0.4961240
H	0.3643490	3.0929810	-1.1640860
C	-1.0298670	3.8437050	-2.6411670
H	-0.6727720	4.8809580	-2.5696140
H	-0.4639140	3.3728780	-3.4633380
C	-2.5186600	3.8098210	-2.9638030
H	-2.7201200	4.3235000	-3.9142360
H	-3.0709330	4.3638430	-2.1851060
C	-3.0344950	2.3768060	-3.0108640
H	-2.5521630	1.8421760	-3.8481490
H	-4.1153600	2.3600030	-3.2106760
C	-2.7303000	1.6405210	-1.7074980
H	-3.2635620	2.1439410	-0.8830320
H	-3.1254120	0.6137660	-1.7520200
O	-1.3953050	-2.3681670	2.5310940
O	1.7567460	-2.6554460	0.0899490
P	-0.5927250	0.6576990	0.0406700
W	-0.2609330	-1.8070390	-0.1516250
W	1.8131410	0.4683440	0.1263230
C	3.5600080	0.7281140	1.6707570
H	4.1071440	-0.1469750	2.0047260
C	2.4217910	1.2863670	2.3124180
H	1.9577290	0.9212810	3.2214550
C	2.0146320	2.4137070	1.5429040
H	1.1620230	3.0551080	1.7485270
C	2.8974550	2.5577550	0.4457470
H	2.8499030	3.3270270	-0.3178460
C	3.8606580	1.5040740	0.5122580
H	4.6935540	1.3561180	-0.1650640
C	-1.3417960	-1.5925960	-2.2876940
H	-1.5418130	-0.6269540	-2.7381510
C	-2.1961800	-2.2795940	-1.3689790
H	-3.1664540	-1.9434640	-1.0189310
C	-1.5796240	-3.5272530	-1.0590140
H	-1.9681640	-4.2821350	-0.3839590
C	-0.3373270	-3.5714320	-1.7358310
H	0.4035850	-4.3589590	-1.6448760
C	-0.1921880	-2.3798200	-2.5089700
H	0.6625430	-2.1082910	-3.1196410
C	-1.7257430	1.1843920	1.4453770
C	-1.0734920	1.0855490	2.8246990
H	-0.8033590	0.0364200	3.0265750
H	-0.1414440	1.6631330	2.8457500
C	-2.0125320	1.5911720	3.9180020
H	-1.5265170	1.4935810	4.8992470
H	-2.1958410	2.6695320	3.7658030
C	-3.3441090	0.8522470	3.9029460
H	-4.0134410	1.2480410	4.6800460
H	-3.1712950	-0.2104370	4.1409750
C	-3.9940960	0.9527330	2.5293710
H	-4.2411220	2.0076910	2.3144830
H	-4.9433620	0.3984840	2.5075300
C	-3.0578780	0.4201600	1.4481590
H	-2.8538210	-0.6427660	1.6469740
H	-3.5472240	0.4724840	0.4671620
H	-1.9406970	2.2536430	1.2478710
C	1.8244110	0.5945520	-1.8100300
O	1.8656640	0.7335000	-2.9764790
63
I3; M06-2X // LANL2DZ,6-31G* 
C	-0.7734170	1.6843070	1.6759680
C	-1.0232370	-1.3211540	-1.7687470
C	2.1105020	-0.6046700	-1.4693390
H	1.4180510	-0.5118800	-2.3246770
C	2.5735740	-2.0622360	-1.4048460
H	3.2100790	-2.2064390	-0.5120510
H	1.6998730	-2.7196520	-1.2752100
C	3.3566950	-2.4588610	-2.6531190
H	3.7025860	-3.4993440	-2.5708850
H	2.6786340	-2.4215040	-3.5230390
C	4.5315240	-1.5184770	-2.8928190
H	5.0755510	-1.8042740	-3.8041740
H	5.2475480	-1.6118840	-2.0577870
C	4.0578170	-0.0729940	-2.9839330
H	3.3982160	0.0368380	-3.8617840
H	4.9082270	0.6052720	-3.1443470
C	3.2901000	0.3331690	-1.7283790
H	3.9821820	0.3112130	-0.8678640
H	2.9329810	1.3713300	-1.8170550
O	-0.7745620	1.9230830	2.8186190
O	-0.9823580	-1.4429710	-2.9304600
P	1.0579970	-0.1412100	0.0046510
W	-0.8018760	1.3974000	-0.2760890
W	-1.1285000	-1.2112170	0.1883120
C	-2.6001290	-2.3821870	1.5211350
H	-3.4693410	-1.8622080	1.9114860
C	-1.3253580	-2.4944530	2.1563650
H	-1.0538090	-2.0750150	3.1202200
C	-0.4676390	-3.2380540	1.3018510
H	0.5756620	-3.4724290	1.4873380
C	-1.1955970	-3.5730730	0.1347200
H	-0.8133650	-4.1349480	-0.7114890
C	-2.5269530	-3.0512740	0.2654820
H	-3.3367090	-3.1704480	-0.4450850
C	-0.4205890	2.4534610	-2.3207350
H	-0.0648930	1.8832760	-3.1743540
C	0.3925230	3.1662730	-1.3965120
H	1.4758370	3.2168290	-1.4037250
C	-0.4560900	3.7544410	-0.4299510
H	-0.1295560	4.3392630	0.4244190
C	-1.8126550	3.4359820	-0.7562150
H	-2.6971160	3.7579530	-0.2185140
C	-1.7888360	2.6283990	-1.9313680
H	-2.6582510	2.2143270	-2.4329650
C	2.2995170	0.0344780	1.4008610
C	1.8014380	-0.5635600	2.7162790
H	0.8734240	-0.0531670	3.0230890
H	1.5436790	-1.6228760	2.5670290
C	2.8383730	-0.4210440	3.8271710
H	2.4451780	-0.8383340	4.7653710
H	3.7310390	-1.0169950	3.5687680
C	3.2476230	1.0344150	4.0156940
H	3.9963280	1.1250350	4.8154170
H	2.3672350	1.6177500	4.3366660
C	3.7796890	1.6143190	2.7111520
H	4.6971230	1.0735090	2.4192550
H	4.0666370	2.6676770	2.8420250
C	2.7433320	1.4879870	1.5988230
H	1.8594560	2.0962910	1.8550690
H	3.1359480	1.8989100	0.6565930
H	3.1834970	-0.5518290	1.0856200
N	-2.4452460	0.2846780	-0.0345830
O	-3.6594310	0.4390970	-0.0422810
63
3b; BP86 // LANL2DZ,6-31G* 
N	-0.9482630	-2.1427510	1.5154540
C	1.8916790	-1.4805990	0.1868480
C	-1.2520120	1.6233380	-1.4727990
H	-0.8180050	1.0733640	-2.3322460
C	-0.6139330	3.0364030	-1.4669090
H	-0.9881660	3.6041950	-0.5889520
H	0.4802380	2.9443950	-1.3489720
C	-0.9439470	3.8174970	-2.7565240
H	-0.4951370	4.8279880	-2.7058000
H	-0.4673480	3.3040490	-3.6159380
C	-2.4613650	3.9134210	-2.9955160
H	-2.6712530	4.4256670	-3.9534940
H	-2.9201330	4.5341290	-2.1983960
C	-3.1082450	2.5170100	-2.9809890
H	-2.7385020	1.9315610	-3.8477960
H	-4.2058460	2.5961980	-3.0991210
C	-2.7793850	1.7567830	-1.6760980
H	-3.2150010	2.3145020	-0.8235190
H	-3.2796900	0.7703940	-1.6837930
O	-1.4940220	-2.4416710	2.5610300
O	1.7265780	-2.7184540	0.2601580
P	-0.6219750	0.6257350	0.0318990
W	-0.2896250	-1.8511040	-0.1284590
W	1.7953370	0.4254300	0.1653750
C	3.5760880	0.6592930	1.6947830
H	4.1118730	-0.2284410	2.0338550
C	2.4564640	1.2634050	2.3580780
H	1.9985180	0.9213580	3.2855840
C	2.0612200	2.3992410	1.5742430
H	1.2353180	3.0759750	1.7974080
C	2.9407060	2.5126070	0.4528260
H	2.9064210	3.2841090	-0.3173190
C	3.8858250	1.4254140	0.5163460
H	4.7102350	1.2482590	-0.1743230
C	-1.6893430	-1.7256790	-2.0569250
H	-2.2586130	-0.8352550	-2.3149240
C	-2.1479900	-2.7940520	-1.2165960
H	-3.1046570	-2.8390820	-0.6946790
C	-1.1102480	-3.7879840	-1.1731100
H	-1.1385090	-4.7271180	-0.6194040
C	-0.0402190	-3.3343300	-2.0259620
H	0.9131040	-3.8470360	-2.1647150
C	-0.3929260	-2.0738790	-2.5807420
H	0.2295880	-1.4541730	-3.2270210
C	-1.7718980	1.2009520	1.4406670
C	-1.1239060	1.1153440	2.8397130
H	-0.8861370	0.0587370	3.0648340
H	-0.1709820	1.6686110	2.8540860
C	-2.0640280	1.6751920	3.9302240
H	-1.5800330	1.5795410	4.9210330
H	-2.2160950	2.7614120	3.7579040
C	-3.4297220	0.9651940	3.9288440
H	-4.0997120	1.4154340	4.6859860
H	-3.2877060	-0.0958290	4.2155750
C	-4.0750800	1.0253210	2.5328660
H	-4.3233460	2.0785530	2.2847180
H	-5.0305870	0.4665630	2.5238720
C	-3.1300340	0.4508790	1.4550690
H	-2.9387650	-0.6146840	1.6762170
H	-3.6206640	0.4914820	0.4678540
H	-1.9671060	2.2730810	1.2167330
C	1.9116680	0.4769480	-1.7724190
O	2.0675370	0.5591570	-2.9510130
63
I3; BP86 // LANL2DZ,6-31G*
C	-0.8448730	1.6956840	1.6349280
C	-1.0523540	-1.3983160	-1.7923760
C	2.1412350	-0.6209420	-1.4779510
H	1.4380210	-0.5694560	-2.3333100
C	2.6596130	-2.0762310	-1.3851270
H	3.3153550	-2.1796010	-0.4951260
H	1.8067330	-2.7635600	-1.2329170
C	3.4548050	-2.4812100	-2.6451650
H	3.8420320	-3.5121050	-2.5318410
H	2.7667830	-2.4965960	-3.5149010
C	4.6083920	-1.5011770	-2.9286780
H	5.1366580	-1.7857670	-3.8584390
H	5.3542010	-1.5666630	-2.1095240
C	4.0921720	-0.0535810	-3.0271530
H	3.4274800	0.0376420	-3.9106790
H	4.9331210	0.6473580	-3.1912600
C	3.3082950	0.3525170	-1.7599210
H	4.0059000	0.3578200	-0.8979680
H	2.9266190	1.3858680	-1.8633360
O	-0.9046360	1.9537970	2.7890960
O	-1.0459070	-1.5703660	-2.9646280
P	1.0488390	-0.1457280	-0.0028140
W	-0.8224930	1.3993690	-0.3080050
W	-1.1472620	-1.2267050	0.1597070
C	-2.6543900	-2.3598620	1.5136670
H	-3.5217830	-1.8202180	1.8972140
C	-1.3743370	-2.4922090	2.1635020
H	-1.0981290	-2.0637440	3.1283370
C	-0.5204160	-3.2726440	1.3173960
H	0.5178080	-3.5360830	1.5199910
C	-1.2574890	-3.6164890	0.1432360
H	-0.8841300	-4.2083290	-0.6936480
C	-2.5892050	-3.0593200	0.2594490
H	-3.4036720	-3.1782880	-0.4549870
C	-0.5558270	2.5129950	-2.3869890
H	-0.2881950	1.9562750	-3.2869250
C	0.3607450	3.1643600	-1.4983990
H	1.4461280	3.1827810	-1.5962360
C	-0.3951080	3.7560770	-0.4409210
H	0.0168530	4.3191540	0.3977900
C	-1.7985970	3.4930910	-0.6762580
H	-2.6327130	3.8436760	-0.0686650
C	-1.8930690	2.7166470	-1.8826700
H	-2.8163450	2.3503690	-2.3344010
C	2.2926700	0.0319330	1.4253340
C	1.7866920	-0.5600800	2.7589500
H	0.8675040	-0.0266610	3.0693700
H	1.5074720	-1.6199220	2.6167200
C	2.8477490	-0.4390160	3.8744610
H	2.4434310	-0.8436400	4.8222260
H	3.7239210	-1.0679150	3.6122380
C	3.3100440	1.0174340	4.0659990
H	4.0973900	1.0724440	4.8417740
H	2.4580040	1.6243330	4.4338890
C	3.8183840	1.6122110	2.7398970
H	4.7381460	1.0758900	2.4262550
H	4.1049440	2.6728450	2.8759680
C	2.7545320	1.4960490	1.6275600
H	1.8720790	2.1083760	1.8966560
H	3.1457620	1.9109720	0.6803780
H	3.1739100	-0.5655180	1.1072050
N	-2.4679920	0.2688990	-0.0909280
O	-3.7013370	0.4173730	-0.1059760
63
I2; wB97XD // SDD,6-31G*
C	-1.0563350	-1.3097640	-1.7148080
C	2.1456400	-0.5604440	-1.4571730
H	1.4598910	-0.4019580	-2.3010430
C	2.5641440	-2.0394260	-1.4641200
H	3.2027670	-2.2395090	-0.5900660
H	1.6739640	-2.6700540	-1.3581920
C	3.3254050	-2.4023450	-2.7434060
H	3.6456340	-3.4502090	-2.7045550
H	2.6426620	-2.3109650	-3.6000000
C	4.5315500	-1.4844640	-2.9592290
H	5.0351930	-1.7329400	-3.9004630
H	5.2621680	-1.6520280	-2.1547530
C	4.1116250	-0.0121680	-2.9546930
H	3.4562140	0.1805540	-3.8161100
H	4.9885580	0.6352540	-3.0720650
C	3.3659370	0.3476800	-1.6647020
H	4.0558440	0.2391080	-0.8162310
H	3.0590480	1.3996250	-1.6837690
O	-0.9318750	1.6762670	2.8394780
O	-1.0874790	-1.4011740	-2.8753170
P	1.1213810	-0.1480400	0.0388010
W	-0.7149700	1.4711830	-0.1593560
W	-1.0677070	-1.2388120	0.2530840
C	-2.6434440	-2.4353700	1.4519680
H	-3.5450340	-1.9607240	1.8138180
C	-1.4154980	-2.5859880	2.1679040
H	-1.2086890	-2.1944400	3.1568670
C	-0.4921550	-3.2820810	1.3506880
H	0.5267350	-3.5327160	1.6109570
C	-1.1284960	-3.5609150	0.1107150
H	-0.6953300	-4.1094150	-0.7144260
C	-2.4719970	-3.0455140	0.1743190
H	-3.2304190	-3.1378340	-0.5902530
C	-0.7575980	2.2738350	-2.3955960
H	-0.6905900	1.5835730	-3.2269920
C	0.3370450	2.9159390	-1.7523630
H	1.3784070	2.8163370	-2.0233410
C	-0.1779990	3.7128830	-0.6955890
H	0.4035830	4.3285980	-0.0225830
C	-1.6000560	3.5643020	-0.6890750
H	-2.2873130	4.0405830	-0.0026370
C	-1.9599190	2.6729120	-1.7388960
H	-2.9634440	2.3512190	-1.9815720
C	2.3379360	0.0498850	1.4387280
C	1.7878470	-0.5347910	2.7485750
H	0.8526100	-0.0231180	3.0110250
H	1.5430040	-1.5932730	2.6059050
C	2.7871410	-0.3767940	3.8995190
H	2.3515960	-0.7704410	4.8255500
H	3.6812730	-0.9810800	3.6870500
C	3.2005590	1.0851110	4.0859430
H	3.9367120	1.1717190	4.8936160
H	2.3214920	1.6711690	4.3882370
C	3.7645360	1.6629920	2.7858800
H	4.6957640	1.1376810	2.5276520
H	4.0241810	2.7199210	2.9190070
C	2.7617860	1.5148230	1.6375330
H	1.8651160	2.1089580	1.8582650
H	3.1834860	1.9183650	0.7096340
H	3.2283910	-0.5349460	1.1609570
O	-3.6709160	0.4369520	-0.2052260
C	-2.4892770	0.2347920	-0.0809560
N	-0.8320520	1.5381610	1.6596100
63
3b; wB97XD // SDD,6-31G*
N	-0.8548150	-2.0919130	1.5137250
C	1.9266330	-1.4274960	0.0865080
C	-1.2150280	1.6565170	-1.4334230
H	-0.6742480	1.2150180	-2.2796800
C	-0.7386550	3.1174280	-1.3350430
H	-1.2260670	3.6099900	-0.4804640
H	0.3404750	3.1397270	-1.1483050
C	-1.0627610	3.8898170	-2.6185350
H	-0.7449040	4.9338290	-2.5145360
H	-0.4781050	3.4608710	-3.4442070
C	-2.5530170	3.8192360	-2.9613050
H	-2.7499180	4.3327010	-3.9092700
H	-3.1278210	4.3491230	-2.1881940
C	-3.0348430	2.3681190	-3.0328400
H	-2.5399520	1.8609140	-3.8737810
H	-4.1123600	2.3327980	-3.2311290
C	-2.7188900	1.6176810	-1.7337880
H	-3.2677670	2.0949000	-0.9111160
H	-3.0825370	0.5855100	-1.7973560
O	-1.3702920	-2.3926480	2.5568430
O	1.7479040	-2.6473590	0.1050430
P	-0.5904640	0.6749030	0.0302290
W	-0.2749920	-1.7898310	-0.1304160
W	1.8134920	0.4773410	0.1263720
C	3.5655410	0.7448390	1.6771730
H	4.1099850	-0.1234930	2.0233510
C	2.4270130	1.3145690	2.3096370
H	1.9633650	0.9638090	3.2204270
C	2.0280420	2.4376570	1.5300650
H	1.1900760	3.0906780	1.7346190
C	2.9134130	2.5661290	0.4322140
H	2.8771510	3.3315380	-0.3312190
C	3.8727010	1.5090770	0.5127760
H	4.7058520	1.3532440	-0.1578270
C	-1.2805490	-1.5905550	-2.3304980
H	-1.4022050	-0.6417940	-2.8308050
C	-2.2071920	-2.1790080	-1.4099580
H	-3.1617940	-1.7683880	-1.1108090
C	-1.6872970	-3.4491550	-1.0297070
H	-2.1495030	-4.1476680	-0.3449370
C	-0.4260990	-3.6024360	-1.6539040
H	0.2470610	-4.4387360	-1.5199320
C	-0.1818690	-2.4569350	-2.4759840
H	0.7046580	-2.2699370	-3.0668720
C	-1.7268890	1.1961670	1.4244970
C	-1.0569230	1.1081600	2.8026600
H	-0.7388910	0.0751160	2.9872430
H	-0.1576200	1.7265740	2.8190530
C	-2.0015120	1.5654870	3.9203250
H	-1.5024930	1.4504800	4.8896400
H	-2.2109170	2.6385670	3.7973880
C	-3.3208170	0.7921890	3.9054140
H	-3.9894750	1.1659120	4.6896700
H	-3.1215480	-0.2652900	4.1244820
C	-3.9905520	0.8980030	2.5344380
H	-4.2699380	1.9442020	2.3402320
H	-4.9177130	0.3131860	2.5158710
C	-3.0495890	0.4023420	1.4322140
H	-2.8262040	-0.6535630	1.6131830
H	-3.5490890	0.4607340	0.4612340
H	-1.9646800	2.2539580	1.2300390
C	1.8826630	0.5583110	-1.8150100
O	1.9810070	0.6408530	-2.9801020