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-6.53134600 5.63846800 0.18372200 C -7.49617300 6.57381600 0.62804100 C -8.81543700 6.16108600 0.86424300 C -9.21064800 4.83185800 0.69700100 C -8.23390300 3.91310200 0.27760200 C -6.91208600 4.28203700 0.01691400 C -6.11603800 10.09620300 0.08423500 H -9.54373600 6.90234600 1.19754500 H -8.51509300 2.86737800 0.14060600 C -7.45018400 8.72662900 -1.41797600 H -7.79276000 7.69515200 -1.55545100 H -8.31443300 9.33848800 -1.11374700 H -7.05029700 10.65884900 0.24117400 H -6.34367800 8.03598500 1.70334400 H -7.96028300 8.58536600 1.23070800 H -5.63152300 10.52458700 -0.80285800 C -2.18201600 8.44540300 -1.73359200 O -1.00129000 8.69261800 -1.70113200 Al 1.36147100 4.21146300 -0.41549900 N 2.81062700 3.62462700 1.14489300 O 1.61170000 5.93647300 0.17921800 O 2.54063400 3.51844000 -1.62969300 O 0.10973000 4.64225600 -1.67340500 O 0.17342300 3.06745300 0.42255500 C 2.20246000 6.54897200 1.20169400 C 2.37565100 7.95994100 1.15187300 C 2.98497600 8.61074200 2.22664600 C 3.45671500 7.92214000 3.35743900 C 3.30712700 6.53222100 3.37540600 C 2.68449200 5.84146700 2.32727400 H 3.10818700 9.69441400 2.17463000 H 3.67919000 5.96261000 4.22938100 C 0.20494900 2.17137600 1.40603900 C 1.41601300 1.70534000 1.96831300 C 1.39039700 0.79204300 3.03057300 C 0.19111400 0.29254800 3.54611300 C -1.00408200 0.74481700 2.96089300 C -1.02476100 1.66711900 1.91310800 C 4.18965800 3.97592700 0.68210400 H 2.33896100 0.46068600 3.45763000 H -1.95625300 0.36673500 3.33884600 C 3.76892000 3.01721500 -1.61224700 C 4.64063000 3.17451100 -0.50916700 C 5.91719600 2.59710200 -0.54082600 C 6.37403500 1.87832500 -1.64992200 C 5.49641900 1.73354700 -2.73982700 C 4.21176000 2.27843500 -2.74358700 C 2.49363500 4.35211700 2.41141600 H 6.56819800 2.71805100 0.32739800 H 5.82498900 1.16715100 -3.61398300 C 2.72747100 2.15266600 1.38610400 H 2.90217000 1.66841300 0.41821300 H 3.55548600 1.85302300 2.05110400 H 3.11660700 3.94161600 3.22429800 H 4.17464200 5.04649800 0.44679600 H 4.89391100 3.83568600 1.51959900 H 1.45209600 4.10952600 2.65438900 C -1.79508400 5.80190100 -1.17115100 C -0.50156300 5.84318900 -2.01105200 C -2.75109100 4.73934000 -1.64511100 H 0.10117600 6.70574100 -1.71497200 C -0.78946000 5.90884200 -3.51548700 H 0.16824000 5.80411300 -4.03858800 H -1.18251800 6.90779800 -3.75305100 C -1.79501000 4.85333900 -4.05784300 H -2.25076400 3.80704500 -1.36271000 C -3.04500500 4.78206900 -3.15133400 H -3.67583000 4.79468300 -1.06833400 H -3.65384200 3.90880400 -3.42299200 H -3.66863800 5.66122000 -3.34100100 O -3.16177900 9.33487500 -2.06705100 C -2.95822700 10.79585000 -2.16705100 C -1.94150600 11.22796200 -3.25822100 C -2.72342100 11.46546500 -0.81353500 H -3.94698500 11.07086200 -2.53933100 C -0.52018900 11.49389500 -2.77622700 C -1.25747600 11.52838600 -0.34894400 H -3.34187600 10.97428200 -0.06284200 H -3.10715100 12.48748600 -0.92185900 C -0.41971800 12.23332500 -1.43713000 H 0.01524200 12.03646500 -3.56460600 H -0.05298700 10.50855300 -2.67300600 H -0.87477400 10.50898400 -0.25302500 H -0.76114500 13.27066500 -1.55701100 H 0.63044900 12.26785500 -1.12275100 C -5.89312800 3.27597700 -0.44898100 H -5.54543700 3.51079500 -1.46332400 H -5.00546300 3.28254200 0.19449100 H -6.31494700 2.26434200 -0.45352500 C -10.63341300 4.38906900 0.95279600 H -11.09672500 3.97656500 0.04485000 H -10.67981600 3.60582100 1.72289700 H -11.25436100 5.22703100 1.29182500 C -7.22586100 11.99925300 -5.31595300 H -6.43869000 12.76575100 -5.26228500 H -7.43680700 11.82391000 -6.37964400 H -8.12991000 12.41861600 -4.85767600 C -4.85621500 12.56600600 4.30858400 H -4.89238200 12.18462400 5.33874500 H -4.05289900 13.31606700 4.26949500 H -5.80304700 13.08223100 4.10893900 C -1.99068700 8.73543500 2.63501500 H -2.25665700 7.67718500 2.74662400 H -1.38128200 8.80693400 1.72704900 H -1.37385400 9.03807400 3.48742200 C -4.30949800 7.84302500 -5.18080100 H -3.45367000 7.69275200 -4.51560800 H -4.73725400 6.84728900 -5.35856100 H -3.95393100 8.24315600 -6.13708800 C 1.90848200 8.70575800 -0.06824000 H 2.35731500 8.28499000 -0.97790500 H 0.82665800 8.61589200 -0.20554800 H 2.16768100 9.76959800 -0.00464100 C 3.25804000 2.10385100 -3.89611900 H 2.35575000 1.56469000 -3.57706400 H 2.90235100 3.07479600 -4.26292000 H 3.72778500 1.55459300 -4.72139400 C 4.08935700 8.66452700 4.51249300 H 4.81172100 9.41559100 4.16341300 H 3.33635400 9.19696100 5.11370800 H 4.61894900 7.97692900 5.18381300 C -2.31742300 2.13465500 1.29621600 H -2.47789600 3.20769400 1.46223600 H -2.30356400 1.99279700 0.20854200 H -3.17293400 1.59075500 1.71401500 C 0.17053700 -0.69410300 4.69165000 H -0.35415400 -0.28737500 5.56894100 H -0.34257100 -1.62665500 4.41419300 H 1.18832200 -0.95611500 5.00596300 C 7.76357000 1.28321500 -1.68895100 H 7.74364900 0.23007600 -2.00378900 H 8.41610700 1.81805500 -2.39617700 H 8.24203100 1.32788500 -0.70254300 Cl -2.65519900 12.98140900 -3.77592800 C -1.62830500 5.91477800 0.31658000 H -1.18977500 4.97403600 0.66559500 H -0.95104300 6.72930600 0.57520600 H -2.59529200 6.05071000 0.80710300 C -2.00037700 10.39045700 -4.51757600 H -1.59791700 9.39473700 -4.30025700 H -3.02716300 10.28810200 -4.87280500 H -1.38665300 10.84715800 -5.30041600 C -1.09491100 12.20067400 1.00516700 C -0.19461000 11.73608200 1.88351300 H 0.40144900 10.84973500 1.67635900 H -0.04013900 12.22001500 2.84745400 C -1.95490800 13.40027400 1.31715400 H -3.00432500 13.09925800 1.44349200 H -1.63063600 13.88360900 2.24554500 H -1.92409100 14.14518800 0.50907500 H -2.13842500 5.24807700 -5.02520000 C -1.15211300 3.50554000 -4.39141700 C -0.62081000 3.32364300 -5.61143400 H -0.64063900 4.11099700 -6.36597300 H -0.12452100 2.39267700 -5.88336800 C -1.11936000 2.40342500 -3.36472700 H -0.58875700 2.74794700 -2.47150600 H -2.13753400 2.11644000 -3.06153000 H -0.62230100 1.51280800 -3.76629100 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560