12 H6Si3C3 N=3 belt MP2/cc-pVDZ E(MP2) = -984.29085944218 Hartree C 0.000000 -1.807265 -0.469448 C 1.565137 0.903633 -0.469448 C -1.565137 0.903633 -0.469448 Si 0.000000 1.563644 0.201137 Si -1.354156 -0.781822 0.201137 Si 1.354156 -0.781822 0.201137 H 0.000000 -1.297582 -1.473451 H 1.123739 0.648791 -1.473451 H -1.123739 0.648791 -1.473451 H 0.000000 2.334573 1.474217 H -2.021800 -1.167287 1.474217 H 2.021800 -1.167287 1.474217 12 H6Si3C3 N=3 trisilabenzene MP2/cc-pVDZ E(MP2) = -984.49423852638 Hartree C 0.000000 -1.788702 -0.000021 C -1.549061 0.894351 -0.000021 C 1.549061 0.894351 -0.000021 Si 0.000000 1.767266 0.000005 Si 1.530497 -0.883633 0.000005 Si -1.530497 -0.883633 0.000005 H 0.000000 -2.885124 0.000038 H -2.498591 1.442562 0.000038 H 2.498591 1.442562 0.000038 H 0.000000 3.253853 0.000017 H 2.817919 -1.626926 0.000017 H -2.817919 -1.626926 0.000017 16 H8Si4C4 N=4 belt MP2/cc-pVDZ E(MP2) = -1312.5214734885 Hartree C 0.000000 2.416409 0.464854 C 0.000000 -2.416409 0.464854 C 2.091043 0.000000 0.607130 C -2.091043 0.000000 0.607130 Si 1.340522 1.408462 -0.224183 Si -1.340522 1.408462 -0.224183 Si -1.340522 -1.408462 -0.224183 Si 1.340522 -1.408462 -0.224183 H 0.000000 2.250411 1.563062 H 0.000000 -2.250411 1.563062 H 1.790358 0.000000 1.671673 H -1.790358 0.000000 1.671673 H 1.562802 1.482950 -1.694751 H -1.562802 1.482950 -1.694751 H -1.562802 -1.482950 -1.694751 H 1.562802 -1.482950 -1.694751 16 H8Si4C4 N=4 tetrasila-COT MP2/cc-pVDZ E(MP2) = -1312.6338590961 Hartree C 1.630951 1.630951 -0.000106 C -1.630951 -1.630951 -0.000106 C -1.630951 1.630951 -0.000106 C 1.630951 -1.630951 -0.000106 Si 0.000000 2.318644 0.000019 Si 2.318644 0.000000 0.000019 Si 0.000000 -2.318644 0.000019 Si -2.318644 0.000000 0.000019 H 2.409554 2.409554 0.000277 H -2.409554 -2.409554 0.000277 H -2.409554 2.409554 0.000277 H 2.409554 -2.409554 0.000277 H 0.000000 3.806818 0.000087 H 3.806818 0.000000 0.000087 H 0.000000 -3.806818 0.000087 H -3.806818 0.000000 0.000087 20 H10Si5C5 N=5 belt MP2/cc-pVDZ E(MP2) = -1640.7270469857 Hartree C 1.609878 2.215806 0.541843 Si 0.000000 2.394290 -0.227017 C -1.609878 2.215806 0.541843 Si -2.277105 0.739876 -0.227017 C -2.604837 -0.846363 0.541843 Si -1.407328 -1.937021 -0.227017 C 0.000000 -2.738887 0.541843 Si 1.407328 -1.937021 -0.227017 C 2.604837 -0.846363 0.541843 Si 2.277105 0.739876 -0.227017 H 1.558886 2.145622 1.641942 H 0.000000 2.404290 -1.714764 H -1.558886 2.145622 1.641942 H -2.286615 0.742966 -1.714764 H -2.522330 -0.819555 1.641942 H -1.413206 -1.945111 -1.714764 H 0.000000 -2.652135 1.641942 H 1.413206 -1.945111 -1.714764 H 2.522330 -0.819555 1.641942 H 2.286615 0.742966 -1.714764 24 H12Si6C6 N=6 belt MP2/cc-pVDZ E(MP2) = -1968.9130228239 Hartree C 1.615943 2.798895 0.535402 Si 0.000000 2.863617 -0.224457 C -1.615943 2.798895 0.535402 Si -2.479965 1.431808 -0.224457 C -3.231886 0.000000 0.535402 Si -2.479965 -1.431808 -0.224457 C -1.615943 -2.798895 0.535402 Si 0.000000 -2.863617 -0.224457 C 1.615943 -2.798895 0.535402 Si 2.479965 -1.431808 -0.224457 C 3.231886 0.000000 0.535402 Si 2.479965 1.431808 -0.224457 H 1.629739 2.822791 1.636237 H 0.000000 2.737895 -1.706250 H -1.629739 2.822791 1.636237 H -2.371086 1.368947 -1.706250 H -3.259478 0.000000 1.636237 H -2.371086 -1.368947 -1.706250 H -1.629739 -2.822791 1.636237 H 0.000000 -2.737895 -1.706250 H 1.629739 -2.822791 1.636237 H 2.371086 -1.368947 -1.706250 H 3.259478 0.000000 1.636237 H 2.371086 1.368947 -1.706250 40 H20Si10C10 N=10 belt MP2/cc-pVDZ E(MP2) = -3281.6104749334 Hartree C 1.618106 4.980018 0.503438 Si 0.000000 4.801734 -0.211322 C -1.618106 4.980018 0.503438 Si -2.822389 3.884685 -0.211322 C -4.236256 3.077820 0.503438 Si -4.566721 1.483818 -0.211322 C -5.236301 0.000000 0.503438 Si -4.566721 -1.483818 -0.211322 C -4.236256 -3.077820 0.503438 Si -2.822389 -3.884685 -0.211322 C -1.618106 -4.980018 0.503438 Si 0.000000 -4.801734 -0.211322 C 1.618106 -4.980018 0.503438 Si 2.822389 -3.884685 -0.211322 C 4.236256 -3.077820 0.503438 Si 4.566721 -1.483818 -0.211322 C 5.236301 0.000000 0.503438 Si 4.566721 1.483818 -0.211322 C 4.236256 3.077820 0.503438 Si 2.822389 3.884685 -0.211322 H 1.719766 5.292897 1.550959 H 0.000000 4.307623 -1.613086 H -1.719766 5.292897 1.550959 H -2.531957 3.484940 -1.613086 H -4.502407 3.271190 1.550959 H -4.096793 1.331129 -1.613086 H -5.565281 0.000000 1.550959 H -4.096793 -1.331129 -1.613086 H -4.502407 -3.271190 1.550959 H -2.531957 -3.484940 -1.613086 H -1.719766 -5.292897 1.550959 H 0.000000 -4.307623 -1.613086 H 1.719766 -5.292897 1.550959 H 2.531957 -3.484940 -1.613086 H 4.502407 -3.271190 1.550959 H 4.096793 -1.331129 -1.613086 H 5.565281 0.000000 1.550959 H 4.096793 1.331129 -1.613086 H 4.502407 3.271190 1.550959 H 2.531957 3.484940 -1.613086 40 H20C20 N=10 belt(all C) MP2/cc-pVDZ E(MP2) = -771.47363198477 Hartree C -3.657088 1.582780 -0.332079 C -3.014770 2.605806 0.332055 C -2.028282 3.430012 -0.332022 C -0.907309 3.880113 0.332099 C 0.375220 3.967091 -0.331997 C 1.546694 3.672407 0.332108 C 2.635410 2.988938 -0.332001 C 3.409925 2.061937 0.332095 C 3.888965 0.869060 -0.332015 C 3.970710 -0.336143 0.332087 C 3.657096 -1.582773 -0.332019 C 3.014761 -2.605813 0.332079 C 2.028290 -3.430005 -0.332041 C 0.907301 -3.880119 0.332043 C -0.375211 -3.967084 -0.332087 C -1.546702 -3.672414 0.331994 C -2.635401 -2.988931 -0.332129 C -3.409934 -2.061944 0.331966 C -3.888957 -0.869053 -0.332131 C -3.970719 0.336136 0.331993 H -3.629714 1.574692 -1.431736 H -2.995549 2.584635 1.431710 H -2.010910 3.407391 -1.431679 H -0.904188 3.851683 1.431754 H 0.375960 3.938542 -1.431652 H 1.532545 3.647613 1.431764 H 2.619233 2.965431 -1.431658 H 3.383880 2.050178 1.431751 H 3.862010 0.859532 -1.431670 H 3.942772 -0.330349 1.431744 H 3.629750 -1.574662 -1.431676 H 2.995513 -2.584665 1.431734 H 2.010946 -3.407362 -1.431697 H 0.904151 -3.851712 1.431699 H -0.375924 -3.938513 -1.431742 H -1.532581 -3.647642 1.431651 H -2.619196 -2.965402 -1.431784 H -3.383916 -2.050207 1.431623 H -3.861973 -0.859503 -1.431785 H -3.942809 0.330320 1.431650 12 i, E(CASSCF) = -983.6820279704 Hartree, E(MRPT2) = -984.3683828634 Hartree C 1.7722400000 -0.4662000000 0.0000000000 C -0.8861200000 -0.4662000000 -1.5348000000 C -0.8861200000 -0.4662000000 1.5348000000 SI -1.5529600000 0.1994100000 0.0000000000 SI 0.7764800000 0.1994100000 1.3449000000 SI 0.7764800000 0.1994100000 -1.3449000000 H 1.3613300000 -1.4883300000 0.0000000000 H -0.6806200000 -1.4883300000 -1.1789700000 H -0.6806200000 -1.4883300000 1.1789700000 H -2.2719200000 1.4858700000 0.0000000000 H 1.1360400000 1.4858700000 1.9675000000 H 1.1360400000 1.4858700000 -1.9675000000 12 TS(i/ii), E(CASSCF) = -983.6819112188 Hartree, E(MRPT2) = -984.3679708466 Hartree C 3.3514291342 -0.6890602273 0.0000000000 C 0.6572412546 -0.6975992941 -1.5188518408 C 0.6572412546 -0.6975992941 1.5188518408 SI -0.0029128472 0.0078998395 0.0000000000 SI 2.3269430679 -0.0535749656 1.3464511145 SI 2.3269430679 -0.0535749656 -1.3464511145 H 3.0720142841 -1.7541475782 0.0000000000 H 0.8565990245 -1.7052899806 -1.1231828852 H 0.8565990245 -1.7052899806 1.1231828852 H -0.6824622629 1.3142979173 0.0000000000 H 2.6736723064 1.2208369622 2.0011540761 H 2.6736723064 1.2208369622 -2.0011540761 12 ii, E(CASSCF) = -983.9044748791 Hartree, E(MRPT2) = -984.5797557642 Hartree C 3.3233718912 -0.2592573069 0.0000000000 C 0.6672444984 -0.2175371606 -1.5337439581 C 0.6672444984 -0.2175371606 1.5337439581 SI -0.2085950662 -0.2021424466 0.0000000000 SI 2.4332699002 -0.2458625511 1.5255039971 SI 2.4332699002 -0.2458625511 -1.5255039971 H 4.4007787667 -0.2756986892 0.0000000000 H 0.1284895929 -0.2089742861 -2.4669153599 H 0.1284895929 -0.2089742861 2.4669153599 H -1.6808265491 -0.1754587774 0.0000000000 H 3.1694260300 -0.2582858024 2.8006394022 H 3.1694260300 -0.2582858024 -2.8006394022 16 iii, E(CASSCF) = -1311.7190547606 Hartree, E(MRPT2) = -1312.6309875004 Hartree C -2.1876555688 -0.4144641019 0.5515737847 C 2.1764931347 0.4981446077 0.4935729448 C -0.4595942587 2.1999868797 0.3194166296 C 0.4482980672 -2.1148443912 0.7404345321 SI -1.6376667549 1.0325725712 -0.3306123603 SI -1.0716362195 -1.6574664546 -0.0681945140 SI 1.6365456474 -1.0911375736 -0.1041701131 SI 1.0705379560 1.5988713522 -0.3666410168 H -1.9752149189 -0.2665401691 1.6099146489 H 1.9497028482 0.5542681459 1.5577441853 H -0.4192507888 2.0758211663 1.4008919838 H 0.3935278893 -1.7868545660 1.7777863228 H -1.8470825846 1.0424492826 -1.7906153502 H -1.2025656754 -2.0204593642 -1.4917973318 H 1.8656352576 -1.3788022051 -1.5325639700 H 1.2211534509 1.6840956833 -1.8314133440 16 TS(iii/iv), E(CASSCF) = -1311.7105463823 Hartree, E(MRPT2) = -1312.6199017955 Hartree C -2.3464971371 -0.4619078472 0.4097097648 C 2.3743038167 0.5142639033 0.2341112115 C -0.4367930522 1.9741576868 0.4853475168 C 0.3726688158 -1.8740922160 0.8615010479 SI -1.6847916894 1.0128664437 -0.3447069489 SI -1.1218785280 -1.6616172123 -0.0829548971 SI 1.6837897224 -1.1108428150 -0.0606291660 SI 1.1059218440 1.6453005049 -0.3294642295 H -2.2186939713 -0.3295090487 1.4859143594 H 2.9100858904 0.7163354206 1.1508074251 H -0.3748298127 1.6308400343 1.5140840327 H 0.2529717515 -1.3540512349 1.8075653494 H -1.8730347946 1.2449740161 -1.7871464363 H -1.1445387777 -2.2107073420 -1.4496778608 H 1.9075159864 -1.7732580847 -1.3628449858 H 1.1006039353 2.0950557912 -1.7371621830 16 iv, E(CASSCF) = -1311.8267857231 Hartree, E(MRPT2) = -1312.7090494485 Hartree C -1.6542090696 -0.2770670161 0.7302423262 C 1.9955322180 0.4261305568 0.1892226127 C -0.5701635827 2.3451161042 -0.3707165808 C 0.4093670821 -2.4135733565 0.0671737966 SI -1.8304046616 1.1183978000 -0.3177978500 SI -1.2387753627 -1.8229795656 -0.0058896917 SI 1.7924208698 -1.3223131671 0.2014023323 SI 1.1170688983 1.9364817168 -0.0837491312 H -0.8571366264 -0.0414989393 1.4320390545 H 3.0500888220 0.6541515443 0.3095223828 H -0.7621376449 3.3384675947 -0.7479755319 H 0.6445980692 -3.4459855602 -0.1464978079 H -3.0008957960 1.2360498280 -1.2084084458 H -2.2597318262 -2.5959645503 -0.7388418350 H 3.0900160002 -2.0230152404 0.2824262068 H 2.0355485770 3.0896732699 -0.1730443565 16 TSiv/v, E(CASSCF) = -1311.8203556395 Hartree, E(MRPT2) = -1312.7044107871 Hartree C -1.8893241733 -0.2715349244 0.6295119907 C 1.9794938960 0.4626860879 0.2506615820 C -0.5274239679 2.3869628309 -0.2662182253 C 0.2303029576 -2.2136623358 -0.4378640207 SI -1.5847922419 1.0012681815 -0.5377340499 SI -1.3102134069 -1.9094116468 0.3385174358 SI 1.6773459311 -1.2072639167 -0.1740463433 SI 1.1261084402 2.0170346541 0.1764463482 H -2.0400962857 0.0385035296 1.6557616871 H 3.0251531170 0.5997900876 0.5028844323 H -0.7008541724 3.3507559903 -0.7221926846 H 0.4800641789 -3.2412051648 -0.6703035063 H -2.1939753155 0.8699723906 -1.8770426323 H -2.0381511487 -3.0917969368 0.8423515933 H 2.9166771512 -2.0073826602 -0.2456783727 H 2.0325641832 3.1719785909 0.3356211726 16 v, E(CASSCF) = -1311.8439288708 Hartree, E(MRPT2) = -1312.7517462401 Hartree C -2.2812253349 0.0000000000 0.0000000000 C 2.2812253349 0.0000000000 0.0000000000 C -0.0000000000 -2.2812253343 0.0000000000 C 0.0000000000 2.2812253343 0.0000000000 SI 1.6274968284 -1.6274968282 0.0000000000 SI -1.6274968284 -1.6274968282 -0.0000000000 SI 1.6274968284 1.6274968282 -0.0000000000 SI -1.6274968284 1.6274968282 -0.0000000000 H -3.3636313924 0.0000000000 0.0000000000 H 3.3636313924 -0.0000000000 0.0000000000 H -0.0000000000 -3.3636313918 0.0000000000 H 0.0000000000 3.3636313918 0.0000000000 H 2.6706962619 -2.6706962620 0.0000000000 H -2.6706962619 -2.6706962620 -0.0000000000 H 2.6706962619 2.6706962620 -0.0000000000 H -2.6706962619 2.6706962620 -0.0000000000 16 iv MP2/cc-pVDZ E(MP2) = -1312.6162326045 Hartree C -0.000454 -1.580784 0.928302 C 0.000622 2.032124 0.173967 C -2.441512 -0.113882 -0.254028 C 2.441685 -0.115280 -0.253436 Si -1.478040 -1.590477 -0.070680 Si 1.476925 -1.591188 -0.070875 Si 1.682920 1.477929 -0.020339 Si -1.681955 1.478906 -0.020210 H -0.000135 -0.638826 1.511821 H 0.000949 3.133535 0.248169 H -3.499441 -0.123595 -0.546684 H 3.499592 -0.125625 -0.546138 H -1.882844 -2.837386 -0.777478 H 1.880445 -2.838029 -0.778535 H 2.635959 2.621527 -0.065622 H -2.634466 2.622966 -0.064901