%chk=Scan-Sum.chk %nprocshared=12 %mem=22GB #p opt=(modredundant,tight) b97d3/gen pseudo=read nosymm Scan -1 1 Al -5.63295500 2.89990200 4.53434000 O -4.04136300 2.58030700 3.55666100 O -5.21577200 4.25516800 5.70708400 N -6.12872000 4.36373900 2.96114100 O -7.41201400 2.66679600 4.83463900 O -5.50249800 0.50709700 2.75141200 C -6.19664000 5.12147200 5.98825900 C -6.86793400 5.82446500 4.94680900 C -7.96384700 6.65338900 5.21126400 C -8.39279800 6.81277700 6.52654400 C -7.73676500 6.19961900 7.59238700 C -6.64540000 5.37745800 7.30329400 C -6.29891300 5.74021200 3.55321400 H -8.49141000 7.14292400 4.39556100 H -8.07167100 6.33268700 8.61720800 C -8.48481700 3.34569600 4.46938400 C -9.60134500 3.49606600 5.32720700 C -10.72428400 4.25199700 4.99177600 C -10.75345800 4.86667600 3.74042100 C -9.69619900 4.74239200 2.84179200 C -8.57577600 3.98594700 3.20365100 H -11.54169000 4.36855900 5.69751700 H -9.73199000 5.24177800 1.87442700 C -7.38915500 3.89441900 2.29164400 C -3.28237400 3.72300000 3.39263800 C -2.14648400 3.99780800 4.16518700 C -1.40146400 5.16627600 3.98811000 C -1.84054100 6.08036700 3.03210200 C -3.00460300 5.88007500 2.29242900 C -3.73347600 4.70074000 2.48907800 H -0.50940800 5.34708100 4.58039200 H -3.34993000 6.62966600 1.58335100 C -5.08526700 4.47199700 1.87916400 C -6.06027900 -0.68714200 2.84848700 C -7.46657600 -0.83665100 3.04371500 C -8.09857600 -2.04949700 3.31281100 C -7.32311200 -3.20566600 3.29464900 C -5.98444300 -3.15893300 2.92599400 C -5.35866300 -1.92716500 2.67581000 H -2.09100900 -2.02503900 0.19449300 H -9.16795200 -2.08208800 3.50228900 H -5.41855100 -4.08329800 2.81380200 H -5.46296700 -0.73280100 0.45183400 Al -3.67874900 0.93787400 2.36631600 H -1.59247100 -1.39785000 1.78895700 O -1.91834800 1.48451400 2.01962800 N -3.53517600 -0.88911300 1.26289800 O -4.24957200 1.81682800 0.76221000 H -7.20191600 2.85946700 1.97289500 C -1.25382300 1.24271100 0.91190800 C -1.36744000 0.00165700 0.21064400 C -0.69017400 -0.21739900 -0.99533600 C 0.13955400 0.77560700 -1.50972900 C 0.33273600 1.98488300 -0.84326200 C -0.35734400 2.18986800 0.35082500 C -2.11076900 -1.14272200 0.85719300 H -0.81373600 -1.15774600 -1.53001800 H 0.98575900 2.75579000 -1.24321100 C -3.99273100 1.49358000 -0.48877200 C -3.58786800 2.43683700 -1.46905800 C -3.31097300 2.10193800 -2.79534700 C -3.45004600 0.76929700 -3.17974200 C -3.83057700 -0.21385200 -2.26872100 C -4.09218000 0.14520800 -0.94404700 H -2.98046100 2.86156500 -3.49853800 H -3.90019000 -1.25533400 -2.58036400 C -4.44871100 -0.89822200 0.07143900 H -4.41720500 -1.90366600 -0.38270300 H -5.28913900 6.16796100 3.58509400 H -6.90084900 6.34558200 2.85644000 H -7.55985700 4.50519700 1.38926300 C -3.93368100 -2.00586400 2.17255000 H -3.81052800 -2.95529700 1.62011800 H -3.21951700 -2.00984400 2.99939900 H -5.08713700 3.53696000 1.31040900 H -5.36024300 5.29805600 1.20481700 O -3.13524000 0.02518400 3.92215000 C -2.11124000 -0.32823000 4.62193700 O -2.09585700 -0.43968100 5.84966300 O -1.01292800 -0.64553500 3.83496300 C 0.22307000 -0.98951300 4.52412700 C 1.02925400 -1.67924700 3.41453200 H 0.46684600 -2.52009300 2.99655100 C 0.91266700 0.26938200 5.06034600 H 0.23728500 0.74739800 5.77861600 H 1.80939000 -0.04915800 5.61453200 O -5.39797100 1.37840200 5.70392900 C -4.38038200 0.51681100 6.38772300 C -5.23176000 1.44295000 7.17636300 C 1.30040800 1.23197300 3.92837500 H 0.38925100 1.59765100 3.43741100 H 1.81100400 2.11210600 4.34833500 C 1.53276200 -0.72745100 2.33800200 H 0.63841700 -0.42281900 1.77090500 H 2.18640900 -1.25773800 1.63170500 C 2.20301200 0.53672400 2.89520900 H 2.42206400 1.21904000 2.06049800 H -0.01777900 -1.68407300 5.33777400 H 3.16589500 0.26531800 3.35948900 Cl 0.98680300 0.49570100 -3.08745100 Cl -3.09573500 0.30315200 -4.89404200 Cl -3.34481900 4.15657500 -0.98425100 Cl -0.87859600 7.58646900 2.76658700 Cl -8.09606000 -4.80118500 3.67126400 Cl -5.80001900 4.60232000 8.69513500 Cl -9.56981200 2.73538100 6.95579800 Cl -12.19248300 5.86788000 3.28663400 Cl -9.85085200 7.83086200 6.86429000 Cl -1.64762800 2.87145500 5.45658200 Cl -8.54673200 0.58647200 2.85961900 Cl -0.10025300 3.74670700 1.21087600 I 2.76543300 -2.79406900 4.37856000 H -4.78736700 2.39327000 7.46892100 H -3.37960100 0.83769600 6.18660000 C -6.44627400 0.99577100 7.95871400 H -7.31984000 1.46362400 7.48853300 H -6.37466500 1.41939100 8.97191100 C -4.76322300 -0.94178500 6.33188200 H -4.52082600 -1.33431600 5.33981900 H -4.11544700 -1.46259200 7.05387700 C -6.61165000 -0.53511000 8.01010000 C -6.24361200 -1.18604000 6.66908900 H -5.95671500 -0.95073100 8.79616600 H -7.64606900 -0.78144000 8.29515600 H -6.87647800 -0.77713500 5.86889000 H -6.42881900 -2.27049100 6.70190000 B 79 88 S 6 -0.09450 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