%chk=IC-p.chk %nprocshared=12 %mem=22GB #p opt freq=noraman b97d3/gen pseudo=read nosymm IC-p -1 1 Al -5.71149100 2.63119700 4.53899500 O -4.12792900 2.47567500 3.51441400 O -5.20442700 3.87523300 5.80884900 N -6.40823800 4.12728300 3.14764200 O -7.46364500 2.28451600 5.00036700 O -5.43560300 0.29093200 2.78980000 C -6.13862300 4.74631000 6.23888300 C -6.92150600 5.46520900 5.29714900 C -7.97810300 6.26526800 5.72988500 C -8.27689700 6.41009000 7.09119800 C -7.43634700 5.77323000 8.01143300 C -6.36648100 4.95503700 7.61847400 C -6.50285100 5.46389900 3.84904100 H -8.59710500 6.76593300 4.98575000 H -7.62533200 5.90129500 9.07945600 C -8.58563700 2.99854600 4.82520100 C -9.54961300 3.06272400 5.86036600 C -10.70527900 3.82195900 5.66394900 C -10.95388600 4.53227600 4.47871300 C -9.98397900 4.46703000 3.47454400 C -8.81685200 3.71224200 3.63245900 H -11.43022700 3.87957900 6.47800300 H -10.12340400 5.03167700 2.55103000 C -7.74237800 3.72452600 2.59196900 C -3.47684700 3.69259100 3.27454600 C -2.28339900 4.02840200 3.93205500 C -1.68084300 5.24912600 3.60278200 C -2.23283400 6.14225500 2.67373100 C -3.47067600 5.81624100 2.11224800 C -4.10076200 4.60308200 2.41808400 H -0.74143200 5.50714900 4.09278800 H -3.96281700 6.51048900 1.43073700 C -5.48761100 4.27720700 1.96274400 C -6.02798100 -0.89194500 2.61170800 C -7.45295500 -0.99357500 2.61239300 C -8.06941600 -2.24452300 2.52877700 C -7.35092900 -3.43849300 2.38117000 C -5.96552300 -3.32142000 2.26177900 C -5.30210400 -2.09104800 2.36443000 H -1.70798300 -2.14949800 0.59893300 H -9.16029000 -2.28052300 2.55744300 H -5.36654000 -4.21436800 2.07256200 H -5.07990300 -0.99713200 0.21646900 Al -3.67515900 0.88863500 2.31547000 H -1.45561300 -1.36667800 2.15910900 O -1.99425400 1.59961100 1.84915500 N -3.30579500 -0.96420300 1.31645200 O -4.42434500 1.65928600 0.71375300 H -7.59204400 2.74020400 2.13860900 C -1.14482100 1.22669600 0.90801300 C -1.03666600 -0.12038200 0.47344800 C -0.12445800 -0.46846500 -0.52731400 C 0.71744500 0.47530600 -1.12512900 C 0.60631200 1.80462700 -0.68633900 C -0.29701500 2.19762800 0.30342600 C -1.83687300 -1.20122800 1.14626600 H -0.07630400 -1.51024300 -0.85062100 H 1.24161800 2.56703300 -1.14183800 C -3.94296500 1.43068100 -0.50882700 C -3.68948100 2.48968700 -1.42130800 C -3.10879300 2.20365500 -2.66092200 C -2.77708900 0.90177300 -3.06285500 C -3.08733100 -0.13831300 -2.18228000 C -3.66228200 0.10765100 -0.93459300 H -2.87944600 3.03723600 -3.32838400 H -2.84457500 -1.16706600 -2.45513100 C -4.00922000 -1.01797800 -0.01040900 H -3.78254000 -1.99003800 -0.47780100 H -5.49459300 5.88609300 3.79782200 H -7.17263000 6.10714200 3.26041700 H -8.00829700 4.42715400 1.78714500 C -3.81284300 -2.08963700 2.17424000 H -3.51507000 -3.03658200 1.69461000 H -3.29459900 -2.02801000 3.13218000 H -5.49163900 3.33187100 1.40896500 H -5.88339600 5.07566700 1.31787800 O -2.84378000 0.04897200 3.89260500 C -1.83916100 -0.54547200 4.41100500 O -1.84972500 -1.64699200 4.97374600 O -0.67253000 0.19677100 4.29554100 C 0.57401600 -0.15785900 4.99314900 C 1.11384600 -1.40861400 4.27695100 H 0.39384400 -2.21924500 4.37260500 C 1.50164000 1.03336000 4.71196200 H 1.13570200 1.90042400 5.27503100 H 2.49690900 0.77772700 5.09872100 O -5.34796900 1.01417800 5.55144800 C -4.70504688 0.26192173 6.62010756 C -5.96098369 -0.23649458 6.00943791 H -3.75939728 -0.15749211 6.30050029 C -4.81202673 0.88413973 7.99146203 C -7.18113360 -0.08644091 6.89908981 H -3.82126403 1.08588685 8.40206824 H -5.31683861 1.84712265 7.87119020 C -5.63873599 0.01583622 8.98640259 H -8.03893730 -0.60436030 6.46101220 H -7.44182795 0.97096503 6.96897658 C -6.85323929 -0.67387415 8.28601819 H -6.00100974 0.64071099 9.77582596 H -6.64401577 -1.74516942 8.16311846 H -7.73097766 -0.61054986 8.94044472 C 1.56142100 1.35879900 3.22129400 H 0.55557600 1.60658900 2.87742800 H 2.18288300 2.24761700 3.05987300 C 1.50340200 -1.18366100 2.81719700 H 0.56142400 -1.28548100 2.26870100 H 2.13685700 -2.01102700 2.48035900 C 2.10409400 0.17672500 2.37193600 H 1.85820293 0.34550896 1.34434194 H -5.85749598 -1.08495197 5.36576847 H -5.00289618 -0.73756966 9.40232002 H 0.42162980 -0.31877479 6.03994628 H 3.16856158 0.13625234 2.47278609 Cl 1.89383958 0.00479731 -2.34673342 Cl -1.90948257 0.60136150 -4.56439155 Cl -4.05639958 4.14800357 -0.95983545 Cl -1.38041275 7.61285628 2.21732122 Cl -8.15848567 -5.00148129 2.33097193 Cl -5.31579007 4.21642373 8.82184386 Cl -9.22593465 2.26125321 7.39349251 Cl -12.42849919 5.47185203 4.27793243 Cl -9.69216179 7.31885046 7.60963798 Cl -1.59039111 2.96407837 5.15047828 Cl -8.44190243 0.46113628 2.67068596 Cl -0.43537885 3.87384560 0.82183703 I 2.71693299 -2.18584663 5.38871606 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 **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 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 I 0 I-ECP 3 46 f potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-f potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-f potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-f potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657