!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 0.11 ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: def2-SVPD ! Description: def2-SVPD ! Role: orbital ! 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10.320909000 0.81771278143 S 1 1.00 6.3656242291 1.0000000 S 1 1.00 1.3898932095 1.0000000 S 1 1.00 0.63706742699 1.0000000 S 1 1.00 0.16047725098 1.0000000 S 1 1.00 0.56410423453D-01 1.0000000 P 4 1.00 9.7729900000 0.21210940502 7.1690950000 -0.44026342153 1.7559567931 0.58406314464 0.83145670425 0.49359746203 P 1 1.00 0.34494917659 1.0000000 P 1 1.00 0.15540000000 1.0000000 P 1 1.00 0.07000000000 1.0000000 D 4 1.00 4.2800000000 -0.32033414305491 3.4800000000 0.37748470203231 1.2535869926 0.48342275878173 0.50841366863 0.43493523158359 D 1 1.00 0.18501599388 1.0000000 F 1 1.00 0.7956900 1.0000000 **** -Tl 0 S 2 1.00 7.8193195283 -0.18828631537D-01 1.3176904042 0.32093431467 S 6 1.00 45.356924655 0.50938157397D-02 20.278843336 -0.14805704314 14.420612394 0.36768453564 6.2161909754 -0.66820394623 1.5002511178 0.96232806743 0.76330879305 0.33175999361 S 1 1.00 0.17643545481 1.0000000 S 1 1.00 0.65296835238D-01 1.0000000 S 1 1.00 0.24592841139D-01 1.0000000 P 1 1.00 2.0067660913 1.0000000 P 4 1.00 9.0323058024 0.22738839085 7.5356419671 -0.35117975889 1.0521421998 0.25690085604 0.50303932656 0.84549942764D-01 P 1 1.00 0.16675605056 1.0000000 P 1 1.00 0.48596401464D-01 1.0000000 D 5 1.00 9.4421940760 0.58250776986D-01 7.4410003381 -0.11789199301 1.9831617772 0.34232057636 0.91671748567 0.47557282350 0.39647207885 0.30528029435 D 1 1.00 0.15500000000 1.0000000 D 1 1.00 0.39237960293D-01 1.0000000 **** -Pb 0 S 2 1.00 8.0719473648 -0.20412061217D-01 1.4165737490 0.32865829049 S 6 1.00 55.727520333 0.29681153058D-02 20.302912827 -0.14352634362 14.558628750 0.37554188507 6.5370530973 -0.67253099800 1.5933900686 0.95887533909 0.83051419711 0.32593632538 S 1 1.00 0.20418933370 1.0000000 S 1 1.00 0.77159007761D-01 1.0000000 S 1 1.00 0.33059793391D-01 1.0000000 P 1 1.00 2.1359869828 1.0000000 P 4 1.00 9.5531412199 0.20542943990 7.5327685129 -0.36407590058 1.1185539567 0.32217481686 0.53739855255 0.96677743015D-01 P 1 1.00 0.20027494801 1.0000000 P 1 1.00 0.63408011513D-01 1.0000000 D 5 1.00 13.494505735 0.11571042371D-01 7.0609770411 -0.66746645076D-01 2.1581835375 0.33978760942 1.0148541418 0.48523039273 0.44632672920 0.29682924018 D 1 1.00 0.17500000000 1.0000000 D 1 1.00 0.50585085346D-01 1.0000000 **** -Bi 0 S 2 1.00 8.4636832909 -0.20037183144D-01 1.5317838545 0.31054408682 S 6 1.00 175.19632102 0.80278879028D-03 19.820147783 -0.14624461250 14.960110102 0.37435719885 6.7065785571 -0.68476017748 1.7391967524 0.90967322081 0.94504730591 0.38695797807 S 1 1.00 0.23405391503 1.0000000 S 1 1.00 0.90268814613D-01 1.0000000 S 1 1.00 0.41577775054D-01 1.0000000 P 1 1.00 2.8508661858 1.0000000 P 4 1.00 10.672046293 0.14391258793 7.1992185915 -0.37994608603 1.5359697528 0.53268032065 0.72201275727 0.23037698678 P 1 1.00 0.23769418731 1.0000000 P 1 1.00 0.78768140453D-01 1.0000000 D 5 1.00 15.834273510 0.85062993231D-02 7.0956896087 -0.65954380016D-01 2.3363137007 0.33707163406 1.1208861366 0.49128719933 0.50309487376 0.29095930644 D 1 1.00 0.20000000000 1.0000000 D 1 1.00 0.62256480090D-01 1.0000000 **** -Po 0 S 2 1.00 8.7584161749 -0.21561417525D-01 1.6503945866 0.31638990001 S 6 1.00 278.13783916 0.91690497839D-03 19.659291105 -0.14713009283 15.016229647 0.38790413631 7.1149978720 -0.67059966298 1.7879214122 0.91212928327 0.94021655206 0.29153755200 S 1 1.00 0.26329582133 1.0000000 S 1 1.00 0.10190654304 1.0000000 S 1 1.00 0.36854928339D-01 1.0000000 P 1 1.00 2.4460635387 1.0000000 P 4 1.00 10.445945973 0.23631841405 8.0293101888 -0.45017818996 1.3588798023 0.44160334658 0.66829182929 0.14575285544 P 1 1.00 0.27242942777 1.0000000 P 1 1.00 0.88796031338D-01 1.0000000 P 1 1.00 0.24278917089D-01 1.0000000 D 5 1.00 18.292670150 0.72030963652D-02 7.1695578539 -0.66160544754D-01 2.5029225180 0.34363449378 1.2115945443 0.50529101033 0.54713334240 0.28301155453 D 1 1.00 0.21500000000 1.0000000 D 1 1.00 0.60680939679D-01 1.0000000 **** -At 0 S 2 1.00 8.9610112498 -0.23092977605D-01 1.7804284294 0.31690635939 S 6 1.00 303.23376176 0.63504969788D-03 20.289449240 -0.13823165350 15.383783126 0.38333193283 7.4702184232 -0.66837560338 1.8731608346 0.91545877992 0.97426847543 0.25559567998 S 1 1.00 0.29269461143 1.0000000 S 1 1.00 0.11395353119 1.0000000 S 1 1.00 0.42558321816D-01 1.0000000 P 1 1.00 2.4814896839 1.0000000 P 4 1.00 10.722023134 0.26194870008 8.4823338656 -0.46607228264 1.3474291294 0.42119853309 0.62824011467 0.10643224457 P 1 1.00 0.31036518470 1.0000000 P 1 1.00 0.10144862043 1.0000000 P 1 1.00 0.26996558228D-01 1.0000000 D 5 1.00 20.799819604 0.65227965381D-02 7.1664616770 -0.67780885217D-01 2.6934397048 0.33954991335 1.3175112423 0.50899559178 0.59997066293 0.27526771759 D 1 1.00 0.23500000000 1.0000000 D 1 1.00 0.67929272623D-01 1.0000000 **** -Rn 0 S 5 1.00 5187.7442468 0.16097034848D-03 768.14491207 0.10508214789D-02 159.35182065 0.27375438093D-02 21.863432724 -0.55045904905 18.388689978 0.78321373922 S 2 1.00 24.816226448 -0.82636797204D-01 7.2923301677 1.0926256000 S 1 1.00 2.0850437166 1.0000000 S 1 1.00 1.0915245945 1.0000000 S 1 1.00 0.34915708428 1.0000000 S 1 1.00 0.13648422952 1.0000000 S 1 1.00 0.46837581728D-01 1.0000000 P 3 1.00 194.68918723 0.26265814046D-03 11.210013525 0.19952302621 7.5298316489 -0.45994479561 P 4 1.00 9.0845000304 -0.23093917426 6.2631489717 0.39747614192 2.2545193734 0.83026693838 1.1180666918 0.51467013112 P 1 1.00 0.47444492594 1.0000000 P 1 1.00 0.20172354616 1.0000000 P 1 1.00 0.79503144392D-01 1.0000000 P 1 1.00 0.22264519316D-01 1.0000000 D 6 1.00 75.302723665 0.73590238429D-03 17.965913830 0.89490827389D-02 7.3741298033 -0.76641663693D-01 3.2296258578 0.22975404602 1.7937840508 0.43991495311 0.94633319732 0.35259395198 D 1 1.00 0.46860482223 1.0000000 D 1 1.00 0.20000000000 1.0000000 D 1 1.00 0.68815941916D-01 1.0000000 F 1 1.00 2.1000000 1.0000000 F 1 1.00 0.4180600 1.0000000 **** RB 0 RB-ECP 3 28 f potential 1 2 3.8431140 -12.3169000 s-f potential 3 2 5.0365510 89.5001980 2 1.9708490 0.4937610 2 3.8431140 12.3169000 p-f potential 3 2 4.2583410 58.5689740 2 1.4707090 0.4317910 2 3.8431140 12.3169000 d-f potential 3 2 3.0231270 26.2248980 2 0.6503830 0.9628390 2 3.8431140 12.3169000 SR 0 SR-ECP 3 28 f potential 1 2 4.6339750 -15.8059920 s-f potential 3 2 7.4000740 135.4794300 2 3.6063790 17.5344630 2 4.6339750 15.8059920 p-f potential 3 2 6.4848680 88.3597090 2 3.2880530 15.3943720 2 4.6339750 15.8059920 d-f potential 3 2 4.6228410 29.8889870 2 2.2469040 6.6594140 2 4.6339750 15.8059920 Y 0 Y-ECP 3 28 f potential 2 2 6.5842120 -19.12219811 2 3.2921060 -2.43637543 s-f potential 4 2 7.4880494 135.15384412 2 3.7440247 15.55244130 2 6.5842120 19.12219811 2 3.2921060 2.43637543 p-f potential 4 2 6.4453772 87.78499167 2 3.2226886 11.56406599 2 6.5842120 19.12219811 2 3.2921060 2.43637543 d-f potential 4 2 4.6584472 29.70100072 2 2.3292236 5.53996847 2 6.5842120 19.12219811 2 3.2921060 2.43637543 ZR 0 ZR-ECP 3 28 f potential 2 2 7.5400000 -21.09377605 2 3.7700000 -3.08069427 s-f potential 4 2 8.2000000 150.26759106 2 4.0897278 18.97621650 2 7.5400000 21.09377605 2 3.7700000 3.08069427 p-f potential 4 2 7.1100000 99.62212372 2 3.5967980 14.16873329 2 7.5400000 21.09377605 2 3.7700000 3.08069427 d-f potential 4 2 5.3500000 35.04512355 2 2.4918215 6.11125948 2 7.5400000 21.09377605 2 3.7700000 3.08069427 NB 0 NB-ECP 3 28 f potential 2 2 8.4900000 -22.92954996 2 4.2500000 -3.66630986 s-f potential 4 2 8.9000000 165.17914349 2 4.4300000 21.99297437 2 8.4900000 22.92954996 2 4.2500000 3.66630986 p-f potential 4 2 7.7700000 111.79441445 2 3.9600000 16.63348326 2 8.4900000 22.92954996 2 4.2500000 3.66630986 d-f potential 4 2 6.0500000 38.11224880 2 2.8400000 8.03916727 2 8.4900000 22.92954996 2 4.2500000 3.66630986 MO 0 MO-ECP 3 28 f potential 2 2 9.4500000 -24.80517707 2 4.7200000 -4.15378155 s-f potential 4 2 9.7145938 180.10310850 2 4.6805004 24.99722791 2 9.4500000 24.80517707 2 4.7200000 4.15378155 p-f potential 4 2 8.1421366 123.77275231 2 4.6259863 19.53022800 2 9.4500000 24.80517707 2 4.7200000 4.15378155 d-f potential 4 2 6.6184148 48.37502229 2 3.2487516 8.89205274 2 9.4500000 24.80517707 2 4.7200000 4.15378155 TC 0 TC-ECP 3 28 f potential 2 2 10.4000000 -26.56244747 2 5.2000000 -4.58568054 s-f potential 4 2 10.4223462 195.15916591 2 5.0365160 28.09260333 2 10.4000000 26.56244747 2 5.2000000 4.58568054 p-f potential 4 2 8.9504494 135.28456622 2 4.8544394 21.80650430 2 10.4000000 26.56244747 2 5.2000000 4.58568054 d-f potential 4 2 6.9456968 54.32972942 2 3.9705849 11.15506795 2 10.4000000 26.56244747 2 5.2000000 4.58568054 RU 0 RU-ECP 3 28 f potential 2 2 11.3600000 -28.34061627 2 5.6800000 -4.94462923 s-f potential 4 2 11.1052693 209.82297122 2 5.4147454 30.65472642 2 11.3600000 28.34061627 2 5.6800000 4.94462923 p-f potential 4 2 9.7712707 146.33618228 2 5.0739908 24.12787723 2 11.3600000 28.34061627 2 5.6800000 4.94462923 d-f potential 4 2 7.6714231 67.51589667 2 4.1365647 9.87010415 2 11.3600000 28.34061627 2 5.6800000 4.94462923 RH 0 RH-ECP 3 28 f potential 2 2 12.3100000 -30.09345572 2 6.1600000 -5.21848192 s-f potential 4 2 11.7200000 225.34775353 2 5.8200000 32.82318898 2 12.3100000 30.09345572 2 6.1600000 5.21848192 p-f potential 4 2 10.4200000 158.70941159 2 5.4500000 26.44410049 2 12.3100000 30.09345572 2 6.1600000 5.21848192 d-f potential 4 2 8.8200000 62.75862572 2 3.8700000 10.97871947 2 12.3100000 30.09345572 2 6.1600000 5.21848192 PD 0 PD-ECP 3 28 f potential 2 2 13.2700000 -31.92955431 2 6.6300000 -5.39821694 s-f potential 4 2 12.4300000 240.22904033 2 6.1707594 35.17194347 2 13.2700000 31.92955431 2 6.6300000 5.39821694 p-f potential 4 2 11.0800000 170.41727605 2 5.8295541 28.47213287 2 13.2700000 31.92955431 2 6.6300000 5.39821694 d-f potential 4 2 9.5100000 69.01384488 2 4.1397811 11.75086158 2 13.2700000 31.92955431 2 6.6300000 5.39821694 AG 0 AG-ECP 3 28 f potential 2 2 14.2200000 -33.68992012 2 7.1100000 -5.53112021 s-f potential 4 2 13.1300000 255.13936452 2 6.5100000 36.86612154 2 14.2200000 33.68992012 2 7.1100000 5.53112021 p-f potential 4 2 11.7400000 182.18186871 2 6.2000000 30.35775148 2 14.2200000 33.68992012 2 7.1100000 5.53112021 d-f potential 4 2 10.2100000 73.71926087 2 4.3800000 12.50211712 2 14.2200000 33.68992012 2 7.1100000 5.53112021 CD 0 CD-ECP 3 28 f potential 2 2 15.1847957 -35.47662555 2 7.5923978 -5.61767685 s-f potential 4 2 13.8358689 270.00948324 2 6.8572704 38.76730798 2 15.1847957 35.47662555 2 7.5923978 5.61767685 p-f potential 4 2 12.4049710 193.82962939 2 6.5677995 31.89652523 2 15.1847957 35.47662555 2 7.5923978 5.61767685 d-f potential 4 2 10.8969253 79.19364700 2 4.6411649 13.23082674 2 15.1847957 35.47662555 2 7.5923978 5.61767685 IN 0 IN-ECP 3 28 f potential 2 2 12.53905600 -13.72807800 2 12.55256100 -18.20686600 s-f potential 4 2 15.39282200 281.12235000 2 8.05586400 61.90147000 2 12.53905600 13.72807800 2 12.55256100 18.20686600 p-f potential 6 2 13.92867200 67.46215400 2 13.34723400 134.94925000 2 7.61413200 14.74614000 2 7.31836500 29.63926200 2 12.53905600 13.72807800 2 12.55256100 18.20686600 d-f potential 6 2 14.03471500 35.49325400 2 14.51161600 53.17877300 2 5.55055000 9.17728100 2 5.05941500 12.39241000 2 12.53905600 13.72807800 2 12.55256100 18.20686600 SN 0 SN-ECP 3 28 f potential 2 2 12.28234800 -12.57633300 2 12.27215000 -16.59594400 s-f potential 4 2 17.42041400 279.98868200 2 7.63115500 62.37781000 2 12.28234800 12.57633300 2 12.27215000 16.59594400 p-f potential 6 2 16.13102400 66.16252300 2 15.62807700 132.17439600 2 7.32560800 16.33941700 2 6.94251900 32.48895900 2 12.28234800 12.57633300 2 12.27215000 16.59594400 d-f potential 6 2 15.51497600 36.38744100 2 15.18816000 54.50784100 2 5.45602400 8.69682300 2 5.36310500 12.84020800 2 12.28234800 12.57633300 2 12.27215000 16.59594400 SB 0 SB-ECP 3 28 f potential 2 2 14.44497800 -15.36680100 2 14.44929500 -20.29613800 s-f potential 4 2 16.33086500 281.07158100 2 8.55654200 61.71660400 2 14.44497800 15.36680100 2 14.44929500 20.29613800 p-f potential 6 2 14.47033700 67.45738000 2 13.81619400 134.93350300 2 8.42492400 14.71634400 2 8.09272800 29.51851200 2 14.44497800 15.36680100 2 14.44929500 20.29613800 d-f potential 6 2 14.88633100 35.44781500 2 15.14631900 53.14346600 2 5.90826700 9.17922300 2 5.59432200 13.24025300 2 14.44497800 15.36680100 2 14.44929500 20.29613800 TE 0 TE-ECP 3 28 f potential 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 s-f potential 4 2 16.81447300 281.04584300 2 8.79352600 61.62065600 2 15.20616800 15.74545000 2 15.20170200 20.74244800 p-f potential 6 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 2 15.20616800 15.74545000 2 15.20170200 20.74244800 d-f potential 6 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 2 15.20616800 15.74545000 2 15.20170200 20.74244800 I 0 I-ECP 3 28 f potential 4 2 19.45860900 -21.84204000 2 19.34926000 -28.46819100 2 4.82376700 -0.24371300 2 4.88431500 -0.32080400 s-f potential 7 2 40.01583500 49.99429300 2 17.42974700 281.02531700 2 9.00548400 61.57332600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 p-f potential 8 2 15.35546600 67.44284100 2 14.97183300 134.88113700 2 8.96016400 14.67505100 2 8.25909600 29.37566600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 d-f potential 10 2 15.06890800 35.43952900 2 14.55532200 53.17605700 2 6.71864700 9.06719500 2 6.45639300 13.20693700 2 1.19177900 0.08933500 2 1.29115700 0.05238000 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 XE 0 XE-ECP 3 28 f potential 4 2 20.88155700 -23.08929500 2 20.78344300 -30.07447500 2 5.25338900 -0.28822700 2 5.36118800 -0.38692400 s-f potential 7 2 40.00518400 49.99796200 2 17.81221400 281.01330300 2 9.30415000 61.53825500 2 20.88155700 23.08929500 2 20.78344300 30.07447500 2 5.25338900 0.28822700 2 5.36118800 0.38692400 p-f potential 8 2 15.70177200 67.43914200 2 15.25860800 134.87471100 2 9.29218400 14.66330000 2 8.55900300 29.35473000 2 20.88155700 23.08929500 2 20.78344300 30.07447500 2 5.25338900 0.28822700 2 5.36118800 0.38692400 d-f potential 10 2 15.18560000 35.43690800 2 14.28450000 53.19577200 2 7.12188900 9.04623200 2 6.99196300 13.22368100 2 0.62394600 0.08485300 2 0.64728400 0.04415500 2 20.88155700 23.08929500 2 20.78344300 30.07447500 2 5.25338900 0.28822700 2 5.36118800 0.38692400 CS 0 CS-ECP 3 46 f potential 1 2 3.1232690 -28.8843090 s-f potential 3 2 4.0797500 84.5477300 2 2.4174060 16.6541730 2 3.1232690 28.8843090 p-f potential 3 2 5.5140800 157.0490590 2 2.1603160 26.4233070 2 3.1232690 28.8843090 d-f potential 3 2 1.8074100 13.1727530 2 0.8581820 3.3428330 2 3.1232690 28.8843090 BA 0 BA-ECP 3 46 f potential 1 2 3.5894650 -33.4731740 s-f potential 3 2 9.5269860 427.8458160 2 4.4875100 204.4175300 2 3.5894650 33.4731740 p-f potential 3 2 8.3159300 293.6058640 2 4.2922170 294.1933160 2 3.5894650 33.4731740 d-f potential 3 2 5.9161080 112.5504020 2 2.8748420 181.7826210 2 3.5894650 33.4731740 LA 0 LA-ECP 3 46 f potential 1 2 4.0286000 -36.0100160 s-f potential 3 2 3.3099000 91.9321770 2 1.6550000 -3.7887640 2 4.0286000 36.0100160 p-f potential 3 2 2.8368000 63.7594860 2 1.4184000 -0.6479580 2 4.0286000 36.0100160 d-f potential 3 2 2.0213000 36.1161730 2 1.0107000 0.2191140 2 4.0286000 36.0100160 HF 0 HF-ECP 3 60 f potential 1 2 1.78576984 10.04672251 s-f potential 3 2 14.76995900 1499.28471073 2 7.38497940 40.28210136 2 1.78576984 -10.04672251 p-f potential 3 2 9.84948950 397.73300533 2 4.92474450 19.31640586 2 1.78576984 -10.04672251 d-f potential 3 2 6.09675640 101.32980526 2 3.04837820 5.87343821 2 1.78576984 -10.04672251 TA 0 TA-ECP 3 60 f potential 1 2 2.01788111 12.01796094 s-f potential 3 2 14.54640770 1345.88064703 2 7.27320380 36.76680620 2 2.01788111 -12.01796094 p-f potential 3 2 9.93556529 378.42530145 2 4.96778243 22.29309086 2 2.01788111 -12.01796094 d-f potential 3 2 6.34737691 104.88395571 2 3.17368846 8.75584805 2 2.01788111 -12.01796094 W 0 W-ECP 3 60 f potential 1 2 2.25888846 14.15257947 s-f potential 3 2 14.32285640 1192.39588226 2 7.16142810 32.52293315 2 2.25888846 -14.15257947 p-f potential 3 2 10.02164110 359.03196711 2 5.01082040 24.03038019 2 2.25888846 -14.15257947 d-f potential 3 2 6.59799743 108.30134897 2 3.29899871 10.98252827 2 2.25888846 -14.15257947 RE 0 RE-ECP 3 60 f potential 1 2 2.50865059 16.44985227 s-f potential 3 2 14.09930510 1038.95157226 2 7.04965250 29.56173830 2 2.50865059 -16.44985227 p-f potential 3 2 10.10771690 339.54350965 2 5.05385830 24.91369646 2 2.50865059 -16.44985227 d-f potential 3 2 6.84861794 111.69965275 2 3.42430897 12.62432927 2 2.50865059 -16.44985227 OS 0 OS-ECP 3 60 f potential 1 2 2.76707510 18.90945701 s-f potential 3 2 13.87575390 885.40571914 2 6.93787690 25.96704014 2 2.76707510 -18.90945701 p-f potential 3 2 10.19379260 320.08390185 2 5.09689620 26.14876493 2 2.76707510 -18.90945701 d-f potential 3 2 7.09923846 115.04484313 2 3.54961923 13.62257457 2 2.76707510 -18.90945701 IR 0 IR-ECP 3 60 f potential 1 2 3.03407192 21.53103107 s-f potential 3 2 13.65220260 732.26919978 2 6.82610130 26.48472087 2 3.03407192 -21.53103107 p-f potential 3 2 10.27986840 299.48947357 2 5.13993410 26.46623354 2 3.03407192 -21.53103107 d-f potential 3 2 7.34985897 124.45759451 2 3.67492949 14.03599518 2 3.03407192 -21.53103107 PT 0 PT-ECP 3 60 f potential 1 2 3.30956857 24.31437573 s-f potential 3 2 13.42865130 579.22386092 2 6.71432560 29.66949062 2 3.30956857 -24.31437573 p-f potential 3 2 10.36594420 280.86077422 2 5.18297210 26.74538204 2 3.30956857 -24.31437573 d-f potential 3 2 7.60047949 120.39644429 2 3.80023974 15.81092058 2 3.30956857 -24.31437573 AU 0 AU-ECP 3 60 f potential 2 2 4.78982000 30.49008890 2 2.39491000 5.17107381 s-f potential 4 2 13.20510000 426.84667920 2 6.60255000 37.00708285 2 4.78982000 -30.49008890 2 2.39491000 -5.17107381 p-f potential 4 2 10.45202000 261.19958038 2 5.22601000 26.96249604 2 4.78982000 -30.49008890 2 2.39491000 -5.17107381 d-f potential 4 2 7.85110000 124.79066561 2 3.92555000 16.30072573 2 4.78982000 -30.49008890 2 2.39491000 -5.17107381 HG 0 HG-ECP 3 60 f potential 1 2 3.88579112 30.36499643 s-f potential 3 2 12.98154870 275.73721174 2 6.49077440 49.08921249 2 3.88579112 -30.36499643 p-f potential 3 2 10.53809580 241.54007398 2 5.26904790 27.39659081 2 3.88579112 -30.36499643 d-f potential 3 2 8.10172051 127.86700761 2 4.05086026 16.60831151 2 3.88579112 -30.36499643 TL 0 TL-ECP 3 60 f potential 4 2 5.62639900 15.82548800 2 5.54895200 21.10402100 2 2.87494600 2.91512700 2 2.82145100 3.89690300 s-f potential 6 2 12.16780500 281.28466300 2 8.29490900 62.43425100 2 5.62639900 -15.82548800 2 5.54895200 -21.10402100 2 2.87494600 -2.91512700 2 2.82145100 -3.89690300 p-f potential 8 2 7.15149200 4.63340800 2 5.17286500 9.34175600 2 9.89107200 72.29925300 2 9.00339100 144.55803700 2 5.62639900 -15.82548800 2 5.54895200 -21.10402100 2 2.87494600 -2.91512700 2 2.82145100 -3.89690300 d-f potential 8 2 7.13021800 35.94303900 2 6.92690600 53.90959300 2 5.41757000 10.38193900 2 5.13868100 15.58382200 2 5.62639900 -15.82548800 2 5.54895200 -21.10402100 2 2.87494600 -2.91512700 2 2.82145100 -3.89690300 PB 0 PB-ECP 3 60 f potential 2 2 3.88751200 12.20989200 2 3.81196300 16.19029100 s-f potential 4 2 12.29630300 281.28549900 2 8.63263400 62.52021700 2 3.88751200 -12.20989200 2 3.81196300 -16.19029100 p-f potential 6 2 10.24179000 72.27689700 2 8.92417600 144.59108300 2 6.58134200 4.75869300 2 6.25540300 9.94062100 2 3.88751200 -12.20989200 2 3.81196300 -16.19029100 d-f potential 6 2 7.75433600 35.84850700 2 7.72028100 53.72434200 2 4.97026400 10.11525600 2 4.56378900 14.83373100 2 3.88751200 -12.20989200 2 3.81196300 -16.19029100 BI 0 BI-ECP 3 60 f potential 2 2 4.21454600 13.71338300 2 4.13340000 18.19430800 s-f potential 4 2 13.04309000 283.26422700 2 8.22168200 62.47195900 2 4.21454600 -13.71338300 2 4.13340000 -18.19430800 p-f potential 6 2 10.46777700 72.00149900 2 9.11890100 144.00227700 2 6.75479100 5.00794500 2 6.25259200 9.99155000 2 4.21454600 -13.71338300 2 4.13340000 -18.19430800 d-f potential 6 2 8.08147400 36.39625900 2 7.89059500 54.59766400 2 4.95555600 9.98429400 2 4.70455900 14.98148500 2 4.21454600 -13.71338300 2 4.13340000 -18.19430800 PO 0 PO-ECP 3 60 f potential 4 2 5.01327000 17.42829500 2 4.98464000 23.38035300 2 1.32676000 0.16339200 2 1.52875800 0.32456600 s-f potential 6 2 13.27722700 283.24470600 2 8.39951800 62.39646100 2 5.01327000 -17.42829500 2 4.98464000 -23.38035300 2 1.32676000 -0.16339200 2 1.52875800 -0.32456600 p-f potential 8 2 10.66568200 71.99171600 2 9.28375300 143.97187100 2 6.87274900 4.94961500 2 6.32615000 9.74049900 2 5.01327000 -17.42829500 2 4.98464000 -23.38035300 2 1.32676000 -0.16339200 2 1.52875800 -0.32456600 d-f potential 8 2 8.21486600 36.37838300 2 8.00869600 54.56271500 2 5.05522700 9.88949900 2 4.78255300 14.69387700 2 5.01327000 -17.42829500 2 4.98464000 -23.38035300 2 1.32676000 -0.16339200 2 1.52875800 -0.32456600 AT 0 AT-ECP 3 60 f potential 4 2 5.81216300 19.87019800 2 5.75371500 26.41645200 2 2.51347200 0.99497000 2 2.53626100 1.49070100 s-f potential 7 2 30.20083200 49.95715800 2 13.61230600 283.21037100 2 8.52934000 62.28105200 2 5.81216300 -19.87019800 2 5.75371500 -26.41645200 2 2.51347200 -0.99497000 2 2.53626100 -1.49070100 p-f potential 8 2 10.85406500 71.98237100 2 9.46822900 143.90353200 2 7.03111400 4.87175900 2 6.14385800 8.98305900 2 5.81216300 -19.87019800 2 5.75371500 -26.41645200 2 2.51347200 -0.99497000 2 2.53626100 -1.49070100 d-f potential 8 2 8.31351500 36.36323700 2 7.99896500 54.54897000 2 5.17996600 9.77628500 2 4.94222600 14.26475500 2 5.81216300 -19.87019800 2 5.75371500 -26.41645200 2 2.51347200 -0.99497000 2 2.53626100 -1.49070100 RN 0 RN-ECP 3 60 f potential 4 2 6.34857100 21.79729000 2 6.29594900 28.94680500 2 2.88211800 1.44736500 2 2.90804800 2.17796400 s-f potential 7 2 30.15124200 49.96555100 2 14.52124100 283.07000000 2 8.05203800 62.00287000 2 6.34857100 -21.79729000 2 6.29594900 -28.94680500 2 2.88211800 -1.44736500 2 2.90804800 -2.17796400 p-f potential 8 2 11.00994200 71.96911900 2 9.61762500 143.86055900 2 7.33600800 4.71476100 2 6.40625300 9.01306500 2 6.34857100 -21.79729000 2 6.29594900 -28.94680500 2 2.88211800 -1.44736500 2 2.90804800 -2.17796400 d-f potential 8 2 8.36922000 36.36836500 2 8.11697500 54.55176100 2 5.35365600 9.63448700 2 5.09721200 14.38790200 2 6.34857100 -21.79729000 2 6.29594900 -28.94680500 2 2.88211800 -1.44736500 2 2.90804800 -2.17796400