%chk=IC1-Scan.chk %nprocshared=8 %mem=60GB #p opt=modredundant b97d3/gen pseudo=read nosymm Scan -1 1 Al -5.67578800 2.92383500 4.56441000 O -4.05834000 2.52399300 3.65158900 O -5.24622500 4.26188900 5.75301200 N -6.08800600 4.36376000 2.98950400 O -7.46883100 2.75335600 4.83754900 O -5.44682000 0.39820600 2.89674800 C -6.21581400 5.14989000 6.00705400 C -6.85560900 5.85380900 4.94630600 C -7.94481400 6.69991400 5.18235000 C -8.39624500 6.87776400 6.48776700 C -7.76948400 6.26550700 7.57164900 C -6.68555700 5.42456800 7.31074300 C -6.26254600 5.74894700 3.56401200 H -8.44980200 7.18964200 4.35255900 H -8.12244800 6.41240600 8.58847900 C -8.51903800 3.43051600 4.41409500 C -9.66382300 3.61774700 5.22593700 C -10.76208700 4.37898600 4.82786100 C -10.73470500 4.96029800 3.55994600 C -9.64616400 4.79902500 2.70511500 C -8.55183900 4.03651700 3.12943600 H -11.60351800 4.52682800 5.49874500 H -9.63878700 5.27312700 1.72442600 C -7.32862200 3.90124500 2.27279300 C -3.26152800 3.64715500 3.51766800 C -2.13371000 3.87956400 4.31601900 C -1.35960300 5.03417200 4.17448700 C -1.76001400 5.97706400 3.22968200 C -2.90926500 5.81425200 2.45846000 C -3.66657700 4.64713700 2.61619500 H -0.47573100 5.18373500 4.78749700 H -3.21824000 6.58065100 1.75051000 C -4.99739100 4.44815100 1.95275800 C -6.00867800 -0.79611700 2.94372200 C -7.41453500 -0.94646400 3.13204200 C -8.05488000 -2.16911000 3.32907400 C -7.28617500 -3.32739600 3.25120900 C -5.94186000 -3.26926600 2.90260700 C -5.30807100 -2.02979500 2.72635900 H -2.08517700 -2.03304100 0.20219600 H -9.12496100 -2.20554200 3.51390700 H -5.37882300 -4.18931100 2.74935800 H -5.46579900 -0.80399200 0.56447400 Al -3.65162400 0.86838800 2.46818600 H -1.55005500 -1.42752700 1.79395000 O -1.93143800 1.47700200 2.06105800 N -3.51531200 -0.94153600 1.33172000 O -4.28814500 1.74540100 0.86398300 H -7.14705900 2.85479000 1.98643500 C -1.28558400 1.24400100 0.94079300 C -1.39320600 0.00388800 0.23511200 C -0.73188300 -0.19752700 -0.98305300 C 0.07672800 0.80863700 -1.50507500 C 0.26378200 2.01690400 -0.83568600 C -0.41116600 2.20608300 0.36935800 C -2.09964800 -1.16451800 0.88293200 H -0.84932200 -1.13703700 -1.52048700 H 0.90056400 2.79852600 -1.24092400 C -4.04245400 1.43700900 -0.39337300 C -3.65346500 2.38471800 -1.37712200 C -3.39659800 2.05616300 -2.70942900 C -3.53733000 0.72589200 -3.09955400 C -3.89635900 -0.26292400 -2.18615500 C -4.13688200 0.09050900 -0.85650100 H -3.07785800 2.82042000 -3.41300900 H -3.96373000 -1.30403800 -2.49951300 C -4.45865100 -0.95791900 0.16271300 H -4.42629000 -1.96245800 -0.29317100 H -5.25062400 6.17040300 3.60923900 H -6.84729300 6.34840000 2.84861800 H -7.44383400 4.49265800 1.34969100 C -3.87644200 -2.07229100 2.24150900 H -3.71762300 -3.01869000 1.69376900 H -3.17164000 -2.04571300 3.07579800 H -4.99532500 3.51006700 1.38852500 H -5.22854000 5.27721000 1.26691400 O -3.00528700 -0.04021700 4.01272600 C -1.91922400 -0.41316900 4.61201800 O -1.78642500 -0.63275200 5.81627400 O -0.85961300 -0.61764800 3.72995100 C 0.42067700 -0.95589200 4.33794900 C 1.19831300 -1.57823000 3.17038200 H 0.64286800 -2.41719200 2.73962400 C 1.09716400 0.30035000 4.89764200 H 0.43646600 0.73002400 5.65885300 H 2.02340400 -0.01242100 5.40482600 O -5.55659200 1.39394300 5.74140700 C -4.60578700 0.50220900 6.43538300 C -5.40812600 1.46000100 7.22331500 C 1.41368100 1.31632200 3.79072700 H 0.47340900 1.67254700 3.34988200 H 1.91605500 2.19506300 4.22398000 C 1.64001300 -0.57380700 2.11680800 H 0.71638000 -0.27532400 1.59661300 H 2.28079500 -1.05725300 1.36648000 C 2.29513600 0.68654300 2.69858400 H 2.46528000 1.40586300 1.88371200 H 0.23755800 -1.68811400 5.13239600 H 3.28125000 0.42513500 3.11768100 Cl 0.90351400 0.54764900 -3.09690000 Cl -3.21055500 0.27019800 -4.82196100 Cl -3.39178700 4.10466800 -0.89911000 Cl -0.76142900 7.46739700 3.01570700 Cl -8.07308200 -4.93649500 3.52723400 Cl -5.88149000 4.64373000 8.72436200 Cl -9.69530500 2.90642800 6.87653300 Cl -12.14149900 5.96816600 3.02721900 Cl -9.84676900 7.91785800 6.78753300 Cl -1.68228800 2.71747100 5.59264300 Cl -8.47566700 0.49916600 3.05119200 Cl -0.15731600 3.76104600 1.23385000 I 2.99685000 -2.68584700 4.02832400 H -4.93187800 2.39423300 7.51565200 H -3.56745700 0.72990000 6.22336600 C -6.64541300 1.04305800 7.98641700 H -7.50364900 1.51181500 7.48859400 H -6.59038800 1.48398300 8.99304600 C -5.00777700 -0.94825300 6.37079000 H -4.76909300 -1.33025600 5.37194800 H -4.35015400 -1.48034800 7.07776300 C -6.82740300 -0.48627700 8.06263900 C -6.48627100 -1.16797400 6.72817200 H -6.16906600 -0.89565200 8.84901800 H -7.86145000 -0.71367400 8.36377700 H -7.12036200 -0.75702200 5.93005000 H -6.69319000 -2.24748300 6.77979100 B 79 88 S 6 -0.2836 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