254
compound 2(2+) - electronic energy = -8900.15488397	 a.u.
Symbol	X	Y	Z
Ru	-6.1192204	0.1425640	0.0436420
P	-6.4180675	-0.1350170	2.4986822
P	-5.8225915	0.4155650	-2.4211742
P	-6.2632695	2.5661922	0.6683360
C	-8.1879986	-3.5411553	0.0828380
H	-8.0767746	-3.1127812	1.0716211
C	-2.7203872	4.4845433	-0.2943250
H	-1.9095341	4.3385293	-1.0015531
C	-9.2831467	-4.3624173	-0.1807730
H	-10.0043008	-4.5591023	0.6067690
C	-3.8354483	0.6443320	3.3723023
H	-3.6483273	0.9036231	2.3378502
C	-4.0847063	0.1921400	0.0974550
C	-7.5472016	3.6359713	-0.1348110
C	-2.8555732	0.1454380	0.0775600
C	-4.8185884	3.7177663	0.6549291
C	-7.2281966	-3.2841193	-0.9105661
C	-3.8483013	-2.8614662	1.5216291
H	-3.7051003	-1.7922531	1.6123211
C	-4.7931414	-3.3655733	0.6141420
C	-5.0503824	0.0439640	3.7330353
C	-2.8536832	0.8882641	4.3371063
H	-1.9163311	1.3476761	4.0375463
C	-3.2497502	-5.1122844	2.1890162
H	-2.6582202	-5.7870345	2.8008742
C	-0.7567331	-1.1685361	0.0841310
H	-1.3416331	-2.0831292	0.0980660
C	-7.3972626	-3.8749713	-2.1730162
H	-6.6675445	-3.7278213	-2.9605572
C	-8.2815117	1.6659311	-3.0930002
H	-8.2808597	2.0523062	-2.0825412
C	-3.7485173	3.5386363	-0.2291280
H	-3.7100973	2.6623042	-0.8598781
C	-5.2686034	-0.2918450	5.0827024
H	-6.2028615	-0.7488891	5.3907414
C	-7.2653756	0.3738670	-4.8609354
H	-6.4609975	-0.2431250	-5.2473824
C	-4.2864653	-0.0451470	6.0403665
H	-4.4702193	-0.3111720	7.0770535
C	-7.2449045	0.8320071	-3.5303033
C	-4.9507654	-4.7576364	0.5038740
H	-5.6779564	-5.1735154	-0.1846070
C	0.7567381	1.1686111	0.0840320
H	1.3416371	2.0832062	0.0978890
C	-8.8984777	3.5407633	0.2356550
H	-9.2130187	2.8409242	1.0022131
C	-9.4489687	-4.9324084	-1.4451071
H	-10.3030628	-5.5707014	-1.6500871
C	-7.1858386	4.5547393	-1.1338931
H	-6.1464185	4.6597894	-1.4255211
C	-4.1832193	-5.6223704	1.2852941
H	-4.3213623	-6.6952585	1.1893421
C	-1.4265001	0.0755940	0.0817170
C	-7.4540776	1.3472691	2.9636402
H	-8.4377527	1.2379491	2.5008002
H	-7.5903876	1.3665981	4.0496763
C	-7.3911216	-1.5603761	3.1552492
C	-6.7344275	-2.7404182	3.5483083
H	-5.6537804	-2.8050672	3.5008623
C	-4.5178453	1.5371321	-3.1011032
C	-8.7923737	-1.5104891	3.2462322
H	-9.3374737	-0.6236080	2.9467402
C	-4.7316514	-2.2042722	-2.0216742
H	-3.7496533	-1.8635051	-1.6862981
H	-4.6136144	-3.2198302	-2.4133962
C	-6.7622595	2.6225812	2.4842412
H	-5.8365904	2.7713482	3.0472492
H	-7.3975786	3.4955903	2.6570832
C	-0.6306090	1.2421361	0.0878870
H	-1.1174571	2.2110982	0.1058260
C	-3.0831582	-3.7308913	2.3026392
H	-2.3603992	-3.3220063	3.0026012
C	-8.8515977	-3.7739133	4.1051193
H	-9.4141997	-4.6248334	4.4770303
C	-7.4592746	-3.8354853	4.0180583
H	-6.9319605	-4.7353394	4.3195533
C	-3.1668892	1.1534761	-3.1052372
H	-2.8644562	0.1984060	-2.6931252
C	-9.5146798	-2.6085422	3.7191223
H	-10.5964968	-2.5466202	3.7882103
C	-8.5030266	-4.6861644	-2.4397892
H	-8.6153727	-5.1320174	-3.4234433
C	-4.8664774	2.7899722	-3.6314443
H	-5.9052614	3.1004042	-3.6574763
C	-3.0747032	0.5435200	5.6695284
H	-2.3117982	0.7343081	6.4186355
C	-3.8876513	3.6382043	-4.1507183
H	-4.1762643	4.5991424	-4.5660463
C	-2.1909042	2.0040752	-3.6271123
H	-1.1516471	1.6890911	-3.6238323
C	-5.3114384	-1.2681011	-3.0825282
H	-6.2211965	-1.6987601	-3.5065563
H	-4.6029863	-1.1281251	-3.9038743
C	0.6306131	-1.2420611	0.0879910
H	1.1174611	-2.2110212	0.1060130
C	-9.3238127	2.0199672	-3.9542703
H	-10.1126468	2.6730472	-3.5942563
C	-9.8625088	4.3462383	-0.3738180
H	-10.9005628	4.2657953	-0.0658330
C	-9.3460337	1.5411781	-5.2631934
H	-10.1578908	1.8117911	-5.9315065
C	1.4265051	-0.0755200	0.0817210
C	-4.8353444	4.8587534	1.4790821
H	-5.6638405	5.0400704	2.1558062
C	-2.7399912	5.6062764	0.5329020
H	-1.9403201	6.3392835	0.4806310
C	-8.3111846	0.7185431	-5.7153524
H	-8.3130626	0.3507370	-6.7369845
C	-2.5475132	3.2481842	-4.1506663
H	-1.7883871	3.9056943	-4.5639163
C	-8.1521426	5.3549484	-1.7451161
H	-7.8539746	6.0665685	-2.5092962
C	-9.4922257	5.2546664	-1.3670341
H	-10.2408688	5.8861505	-1.8356911
C	-3.7996543	5.7894264	1.4247201
H	-3.8284693	6.6631715	2.0687702
C	2.8555772	-0.1453690	0.0775670
C	4.0847103	-0.1920870	0.0974590
Ru	6.1192214	-0.1425520	0.0436420
P	6.4180645	0.1352390	2.4986562
P	5.8225874	-0.4157700	-2.4211442
P	5.7691484	2.2321472	-0.4783630
P	6.2632345	-2.5661322	0.6685471
C	5.0503704	-0.0436090	3.7330163
C	7.4540566	-1.3470191	2.9637432
C	7.3911396	1.5606411	3.1550932
C	7.2448976	-0.8323361	-3.5302303
C	4.5178313	-1.5373871	-3.1009732
C	5.3114504	1.2678371	-3.0826592
C	7.2282566	3.2840212	-0.9108741
C	4.7931914	3.3656643	0.6138120
C	4.7316914	2.2041252	-2.0218912
C	7.5471496	-3.6360043	-0.1345020
C	4.8185354	-3.7176873	0.6552471
C	6.7622245	-2.6223652	2.4844572
C	3.8354423	-0.6440220	3.3723373
C	5.2685744	0.2923530	5.0826484
H	8.4377307	-1.2377451	2.5008902
H	7.5903686	-1.3662551	4.0497813
C	6.7344665	2.7407342	3.5480353
C	8.7923916	1.5107391	3.2460842
C	8.2814956	-1.6662261	-3.0928422
C	7.2653706	-0.3743370	-4.8609104
C	3.1668782	-1.1537241	-3.1051282
C	4.8664524	-2.7902732	-3.6312113
H	6.2212085	1.6984391	-3.5067453
H	4.6029853	1.1277871	-3.9039803
C	8.1880446	3.5411563	0.0825180
C	7.3973556	3.8747223	-2.1733892
C	3.8483463	2.8616642	1.5213531
C	4.9508264	4.7577134	0.5033880
H	3.7496823	1.8634201	-1.6864861
H	4.6136884	3.2196502	-2.4137072
C	8.8984267	-3.5407883	0.2359600
C	7.1857725	-4.5548534	-1.1335031
C	3.7484683	-3.5386253	-0.2288290
C	4.8352694	-4.8585924	1.4795131
H	5.8365554	-2.7710712	3.0474802
H	7.3975335	-3.4953673	2.6573772
H	3.6483323	-0.9034271	2.3379112
C	2.8536672	-0.8878471	4.3371573
H	6.2028275	0.7494361	5.3906454
C	4.2864253	0.0457620	6.0403285
H	5.6538204	2.8053972	3.5005823
C	7.4593316	3.8358353	4.0176783
H	9.3374767	0.6238200	2.9466832
C	9.5147157	2.6088272	3.7188673
H	8.2808436	-2.0524922	-2.0823412
C	9.3237897	-2.0203692	-3.9540773
H	6.4609995	0.2426240	-5.2474214
C	8.3111726	-0.7191201	-5.7152944
H	2.8644542	-0.1986180	-2.6930922
C	2.1908832	-2.0043622	-3.6269203
H	5.9052344	-3.1007132	-3.6572273
C	3.8876163	-3.6385443	-4.1504053
H	8.0767936	3.1129022	1.0713511
C	9.2832137	4.3623663	-0.1811700
H	6.6676475	3.7274953	-2.9609252
C	8.5031397	4.6858634	-2.4402382
H	3.7051323	1.7924621	1.6121601
C	3.0832102	3.7311823	2.3022662
H	5.6780194	5.1735094	-0.1851390
C	4.1832873	5.6225404	1.2847121
H	9.2129787	-2.8408882	1.0024581
C	9.8624448	-4.3463343	-0.3734400
H	6.1463515	-4.6599114	-1.4251221
C	8.1520636	-5.3551344	-1.7446531
C	2.7203232	-4.4845203	-0.2939350
H	3.7100653	-2.6623552	-0.8596661
H	5.6637604	-5.0398584	2.1562572
C	3.7995633	-5.7892524	1.4252411
H	1.9163191	-1.3472951	4.0376383
C	3.0746702	-0.5429510	5.6695434
H	4.4701653	0.3119070	7.0769876
C	8.8516537	3.7742483	4.1047473
H	6.9320325	4.7357284	4.3190823
H	10.5965318	2.5468932	3.7879623
H	10.1126158	-2.6734212	-3.5939963
C	9.3460107	-1.5417211	-5.2630524
H	8.3130526	-0.3514230	-6.7369665
H	1.1516271	-1.6893731	-3.6236573
C	2.5474802	-3.2485172	-4.1503733
H	4.1762213	-4.5995193	-4.5656543
H	10.0043568	4.5591303	0.6063610
C	9.4490697	4.9322054	-1.4455681
H	8.6155117	5.1315984	-3.4239423
C	3.2498142	5.1125624	2.1884902
H	2.3604462	3.3223823	3.0022722
H	4.3214373	6.6954165	1.1886401
H	10.9004998	-4.2658823	-0.0654600
C	9.4921477	-5.2548424	-1.3665771
H	7.8538846	-6.0668174	-2.5087702
H	1.9094741	-4.3385633	-1.0011801
C	2.7399052	-5.6061724	0.5334030
H	3.8283623	-6.6629345	2.0693782
H	2.3117562	-0.7336561	6.4186625
H	9.4142697	4.6251964	4.4765733
H	10.1578618	-1.8124181	-5.9313394
H	1.7883471	-3.9060583	-4.5635603
H	10.3031788	5.5704574	-1.6506081
H	2.6582882	5.7873844	2.8002722
H	10.2407808	-5.8863814	-1.8351761
H	1.9402211	-6.3391715	0.4812030
P	-5.7691114	-2.2321772	-0.4781480
Si	-11.8317939	-0.4358570	-0.5005010
Si	11.8318089	0.4357420	-0.5005440
C	-10.0025438	-0.2045900	-0.2528860
C	10.0025548	0.2045200	-0.2529070
C	-12.4775910	-1.5629521	0.8710021
H	-12.3461530	-1.1077701	1.8583101
H	-13.5475830	-1.7564501	0.7356361
H	-11.9593019	-2.5268812	0.8682361
C	-12.6575310	1.2603561	-0.3987850
H	-12.2509389	1.9477661	-1.1473011
H	-13.7356080	1.1732861	-0.5745640
H	-12.5189239	1.7119891	0.5891890
C	-12.0874299	-1.2176071	-2.1979182
H	-11.6821399	-0.5820830	-2.9915502
H	-11.5916569	-2.1914072	-2.2611102
H	-13.1547790	-1.3670511	-2.3959952
C	12.4776279	1.5629251	0.8708761
H	12.3461820	1.1078191	1.8582181
H	13.5476240	1.7563921	0.7354951
H	11.9593589	2.5268642	0.8680391
C	12.0874469	1.2173691	-2.1980172
H	13.1547970	1.3667851	-2.3961112
H	11.6821439	0.5817960	-2.9916022
H	11.5916869	2.1911722	-2.2612732
C	12.6575199	-1.2604761	-0.3987140
H	12.5189090	-1.7120411	0.5892910
H	12.2509139	-1.9479312	-1.1471821
H	13.7355970	-1.1734351	-0.5745020
P	-8.4645177	-0.0563120	-0.1634100
P	8.4645277	0.0562730	-0.1634170

228
compound 3 - electronic energy = -8081.92096229	 a.u.
Symbol	X	Y	Z
Ru	-6.2069540	0.0672328	0.0133818
P	-6.5415590	-0.1554627	2.4230547
P	-5.9696344	0.2679294	-2.4273564
P	-6.4605660	2.4563899	0.5348755
P	-9.8203562	-0.2646472	-0.0769722
C	-8.3619634	-3.5290138	0.0493852
H	-8.3218701	-2.9918089	0.9875969
C	-2.9242743	4.4256432	-0.3630343
H	-2.0703657	4.2526490	-1.0112554
C	-9.4442358	-4.3685331	-0.2101237
H	-10.2287231	-4.4705438	0.5338019
C	-3.9639296	0.6578008	3.2928051
H	-3.7609258	0.8303236	2.2420259
C	-4.0941156	0.1444233	0.0370390
C	-7.7514430	3.4759846	-0.3277940
C	-8.2428565	-0.0965813	-0.0543046
C	-2.8596815	0.1126695	0.0131553
C	-5.0586163	3.6695876	0.5151382
C	-7.3314493	-3.3742709	-0.8911828
C	-3.8705166	-2.8972127	1.4378796
H	-3.6505315	-1.8370372	1.3906606
C	-4.9229128	-3.4188476	0.6674032
C	-5.1956158	0.1118569	3.6784445
C	-2.9872867	0.9525498	4.2497824
H	-2.0353861	1.3651304	3.9277822
C	-3.3768864	-5.1010981	2.3154485
H	-2.7815848	-5.7499708	2.9520365
C	-0.7427194	-1.1758958	0.0106891
H	-1.3172866	-2.0976457	0.0210267
C	-7.4229535	-4.0782432	-2.1022161
H	-6.6418094	-4.0002078	-2.8500010
C	-8.5245229	1.2823679	-3.1334645
H	-8.6224101	1.5377730	-2.0881757
C	-3.9367891	3.4626637	-0.2953396
H	-3.8454711	2.5442825	-0.8584869
C	-5.4339317	-0.1187900	5.0464135
H	-6.3802110	-0.5391088	5.3718050
C	-7.2766962	0.2823513	-4.9431695
H	-6.3835009	-0.2035957	-5.3242618
C	-4.4595210	0.1784617	5.9975758
H	-4.6601782	-0.0087447	7.0490017
C	-7.3738279	0.6261354	-3.5817730
C	-5.1873038	-4.7962921	0.7359941
H	-5.9972210	-5.2254603	0.1573531
C	0.7427191	1.1758855	0.0106867
H	1.3172862	2.0976354	0.0210226
C	-9.1071720	3.3749489	0.0231832
H	-9.4222768	2.6870401	0.7982409
C	-9.5278638	-5.0569659	-1.4211707
H	-10.3766637	-5.7032393	-1.6263479
C	-7.3904665	4.3581035	-1.3596414
H	-6.3481361	4.4661978	-1.6395802
C	-4.4207925	-5.6285717	1.5544696
H	-4.6445061	-6.6911330	1.5957793
C	-1.4316047	0.0588860	0.0110786
C	-7.6419614	1.2891785	2.8494093
H	-8.5991387	1.1160181	2.3534181
H	-7.8005389	1.3334855	3.9319692
C	-7.4391401	-1.5996688	3.1536330
C	-6.7182871	-2.7311096	3.5742967
H	-5.6370636	-2.7460003	3.4980061
C	-4.6840243	1.3959071	-3.1515098
C	-8.8380638	-1.6129800	3.2802478
H	-9.4280044	-0.7689786	2.9469946
C	-4.8306882	-2.3183091	-1.9849235
H	-3.8601708	-1.9478513	-1.6473629
H	-4.6899276	-3.3420044	-2.3473212
C	-6.9954298	2.5767130	2.3397718
H	-6.0854261	2.7881347	2.9093198
H	-7.6701429	3.4283244	2.4665976
C	-0.6451437	1.2329864	0.0158745
H	-1.1442170	2.1963480	0.0354598
C	-3.1028773	-3.7334551	2.2513607
H	-2.2922523	-3.3087101	2.8366404
C	-8.7672984	-3.8433921	4.2231318
H	-9.2796933	-4.7078839	4.6359207
C	-7.3764636	-3.8419324	4.1016285
H	-6.7973808	-4.7055069	4.4152852
C	-3.3243582	1.0450259	-3.1430916
H	-3.0034277	0.1092932	-2.7027849
C	-9.4940350	-2.7255497	3.8129460
H	-10.5765698	-2.7132312	3.9028452
C	-8.5147316	-4.9080115	-2.3679276
H	-8.5662526	-5.4402441	-3.3136672
C	-5.0533766	2.6310500	-3.7085918
H	-6.0988493	2.9178139	-3.7428665
C	-3.2304607	0.7131885	5.6010173
H	-2.4703119	0.9407197	6.3434298
C	-4.0905679	3.4923128	-4.2371508
H	-4.3984048	4.4411495	-4.6678197
C	-2.3627238	1.9067741	-3.6743324
H	-1.3163959	1.6161014	-3.6520144
C	-5.4179817	-1.4170047	-3.0719103
H	-6.3175045	-1.8715049	-3.4951653
H	-4.7049574	-1.2766090	-3.8895778
C	0.6451436	-1.2329967	0.0158731
H	1.1442169	-2.1963582	0.0354572
C	-9.5620211	1.5815327	-4.0218792
H	-10.4487571	2.0861989	-3.6505263
C	-10.0723502	4.1386793	-0.6365917
H	-11.1154690	4.0457413	-0.3480558
C	-9.4622205	1.2263050	-5.3652285
H	-10.2713872	1.4544624	-6.0536162
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