%chk=Scan.chk %nprocshared=12 %mem=22GB #p opt=modredundant b97d3/gen nosymm pseudo=read Scan -1 1 Al -6.51179900 2.53242200 4.32568800 O -5.13592700 3.04225900 3.07766200 O -6.21587300 3.81176700 5.60870300 N -7.88991600 3.71489200 3.28741800 O -7.91723100 1.54390600 5.01944300 O -6.22682800 2.07455500 0.82949200 C -6.56532900 5.08693800 5.62149500 C -7.74644900 5.55239900 4.98507000 C -8.07888000 6.90985200 4.97276700 C -7.23666100 7.82510000 5.59272200 C -6.06544500 7.42214000 6.22793000 C -5.75375000 6.06516500 6.24086500 C -8.63059100 4.55225800 4.29519800 H -8.97722900 7.24998600 4.46444200 H -5.39809700 8.14232200 6.68696200 C -9.16510000 1.36278800 4.66144900 C -10.03386000 0.55439300 5.43619400 C -11.37443000 0.35962400 5.11997300 C -11.88197400 0.99722300 3.98974700 C -11.08172900 1.80408800 3.18895500 C -9.73080600 1.97820900 3.51077900 H -12.00181000 -0.26711800 5.74364700 H -11.50174700 2.29028000 2.31231300 C -8.84979500 2.78073700 2.58964100 C -4.90889000 4.39334100 2.97813900 C -3.70987300 4.97860500 3.40319600 C -3.53039000 6.36198500 3.37503000 C -4.58630300 7.15470200 2.93911400 C -5.80545800 6.61367300 2.55014100 C -5.97170400 5.22558400 2.58632900 H -2.60106200 6.79685200 3.72271700 H -6.62919400 7.26113800 2.26941600 C -7.27894900 4.58259100 2.21437100 C -6.60052000 1.69020400 -0.37229200 C -7.00161200 2.58614100 -1.39489200 C -7.46323600 2.16136200 -2.63955800 C -7.50905800 0.79526000 -2.90024000 C -7.07858000 -0.13469800 -1.96016400 C -6.62880400 0.31187300 -0.71507500 H -4.37934800 -2.40579100 1.00016900 H -7.76196800 2.88637000 -3.38826100 H -7.08111300 -1.19561200 -2.19570500 H -4.33691500 0.39455900 -1.18960300 Al -4.69485600 1.54457500 1.84904600 H -4.98532600 -1.54283000 2.42810600 O -3.30348100 0.82358300 2.93920500 N -4.69466800 -0.32956400 0.74222100 O -3.54657900 2.37588400 0.64209300 H -8.22010200 2.12490500 1.97685300 C -2.47022400 -0.18198900 2.75221900 C -2.87337900 -1.38379000 2.10790200 C -1.99372600 -2.44767400 1.90102000 C -0.67698900 -2.34131300 2.33013100 C -0.21922100 -1.19065300 2.95946900 C -1.11453300 -0.14303800 3.16608900 C -4.27692800 -1.48641700 1.59787900 H -2.33121500 -3.34369800 1.38655100 H 0.81414600 -1.09289200 3.27150000 C -2.43255000 1.77998600 0.25445200 C -1.17322700 2.42115600 0.28621600 C 0.01581100 1.75834500 -0.00812800 C -0.05336400 0.42284800 -0.39592700 C -1.26792900 -0.23798800 -0.53081000 C -2.45083200 0.43794300 -0.21916300 H 0.96654900 2.27125400 0.08269200 H -1.29264700 -1.27713200 -0.84423500 C -3.79153900 -0.21218800 -0.46054200 H -3.65534900 -1.21614800 -0.89015100 H -9.45790000 5.06170200 3.78067500 H -9.06473600 3.86152300 5.02444900 H -9.47471800 3.37463100 1.90715800 C -6.10276100 -0.64808700 0.30682300 H -6.12416200 -1.67119100 -0.09763900 H -6.70602300 -0.62313400 1.22141700 H -7.09445300 3.91864700 1.37208500 H -8.01767200 5.33990900 1.92167700 O -5.31599000 1.20993500 5.25279700 C -4.65702300 1.12601100 6.58694500 C -3.15465500 0.89513000 6.35610200 H -4.84040400 2.13514100 6.95527800 C -2.72797700 -0.53962900 6.59033000 H -1.65755600 -0.65194600 6.39313900 H -3.25406800 -1.12383600 5.82349000 C -5.33399900 0.06530300 7.46143900 H -6.26198300 0.47820800 7.86944400 H -5.60765700 -0.79112500 6.83973000 C -3.10249800 -1.06577300 7.99496500 C -4.37656700 -0.39808300 8.57007300 H -2.26603200 -0.89212300 8.68282400 H -3.24470200 -2.15250300 7.93016400 H -4.90270300 -1.09670100 9.23267800 Cl -7.65185300 9.57635500 5.54816400 Cl -4.24698000 5.53969800 7.03430600 Cl -13.62066700 0.77539300 3.56865000 Cl -9.37293000 -0.25290300 6.89075900 Cl 0.46637900 -3.70233400 2.03626300 Cl -0.46916700 1.31610300 3.96871400 Cl -1.09296200 4.14752700 0.73880200 Cl 1.47810700 -0.47596800 -0.71124400 Cl -4.38731900 8.94113700 2.94896900 Cl -2.43156100 3.96860300 4.06738100 Cl -8.10785400 0.22873400 -4.50235800 Cl -6.87258800 4.35565400 -1.13369100 H -4.09266000 0.46401300 9.18596000 H -2.86194200 1.28433200 5.38148400 I -1.97249900 2.25283100 7.72592600 C -5.46524700 0.15464000 4.32352700 O -6.33572475 0.62436804 3.44650406 O -4.93460387 -0.91787191 4.41117350 B 107 77 S 6 0.132000 C,H,O,N 0 6-31G* **** 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