%chk=Dimer.chk %nprocshared=8 %mem=50GB #p opt freq=noraman b97d3/gen pseudo=read nosymm Dimer 0 1 Al -5.88923100 2.85500600 3.37126200 O -4.29135800 3.31021300 2.38227400 O -5.11381700 3.13041900 4.98668600 N -6.60878700 4.78285100 3.08480700 O -7.52007700 2.18091100 3.78470900 O -5.54090300 1.39554900 2.20884900 C -5.97168800 3.59299800 5.91355300 C -6.72733300 4.76588500 5.65823500 C -7.69102600 5.20531900 6.57112100 C -7.90953200 4.47306100 7.73326800 C -7.17946900 3.32350700 8.02818900 C -6.21672300 2.90350800 7.11413300 C -6.44450300 5.54945500 4.39533500 H -8.29367100 6.08326800 6.36243100 H -7.37477700 2.74748400 8.92531900 C -8.59657500 2.81821700 4.22541700 C -9.41005400 2.27993700 5.24344600 C -10.51181200 2.96061400 5.75456500 C -10.82323600 4.21209800 5.22615900 C -10.05550900 4.78710200 4.21869700 C -8.94714000 4.09436100 3.72366900 H -11.09684400 2.53137200 6.55976400 H -10.30747400 5.77277500 3.83699000 C -8.06608600 4.71222200 2.67705800 C -3.65838300 4.51311900 2.54913800 C -2.36228400 4.63922600 3.05989400 C -1.75067400 5.88915400 3.15514200 C -2.48135300 7.01748000 2.78809500 C -3.81204200 6.93089500 2.38434100 C -4.40492700 5.66919500 2.27581900 H -0.73758100 5.97526700 3.53022500 H -4.38108600 7.83100300 2.17303000 C -5.87071400 5.50439800 1.97178300 C -6.17387400 0.19248200 2.04301300 C -7.47006900 0.06611400 1.53252100 C -8.08175500 -1.18384400 1.43835900 C -7.35108300 -2.31191900 1.80623100 C -6.02037100 -2.22512500 2.20983500 C -5.42740000 -0.96336300 2.31728600 H -1.42503500 -1.02604200 2.14209000 H -9.09492300 -1.27020700 1.06353100 H -5.45140800 -3.12511200 2.42186900 H -4.43105900 -1.17061900 0.17937700 Al -3.94275800 1.85039300 1.22034000 H -1.74100700 0.57644000 2.84474600 O -2.31175700 2.52421400 0.80713200 N -3.22343600 -0.07743500 1.50813300 O -4.71728400 1.57447100 -0.39540100 H -8.09143100 4.12940800 1.74818600 C -1.23517000 1.88665200 0.36702600 C -0.88483200 0.61068900 0.86944000 C 0.22367400 -0.08230900 0.37511800 C 0.99181100 0.49220300 -0.63232600 C 0.68061700 1.74345100 -1.16139200 C -0.42131300 2.42439700 -0.65097800 C -1.76617300 -0.00670200 1.91608200 H 0.47542800 -1.06785100 0.75730500 H 1.26594200 2.17235000 -1.96656100 C -3.85926600 1.11093800 -1.32162600 C -3.61369100 1.79944100 -2.52269300 C -2.65076300 1.37851600 -3.43611000 C -1.92106400 0.22900200 -3.14009500 C -2.14019000 -0.50234900 -1.97751300 C -3.10408400 -0.06200100 -1.06527000 H -2.45506700 1.95378300 -4.33364200 H -1.53793500 -1.38036800 -1.76798600 C -3.38760400 -0.84471200 0.19802000 H -2.74690000 -1.73414500 0.25061200 H -5.40116600 5.87573100 4.41387400 H -7.08555500 6.43867700 4.34344600 H -8.40736300 5.73161300 2.45147600 C -3.96164700 -0.79831500 2.62140700 H -3.49496200 -1.78050400 2.77034700 H -3.81037800 -0.20633300 3.53237900 H -6.02219800 4.91290500 1.06053900 H -6.33742000 6.48667400 1.82355000 H -2.01649589 7.97905223 2.85279982 H -1.84026116 3.79010802 3.44898372 H -0.68345839 3.37476983 -1.06687617 H -1.14915668 -0.08164405 -3.81281940 H 1.82957989 -0.04647468 -1.02331146 H -4.15221576 2.70407494 -2.71381734 H -5.67798484 1.99880677 7.30433522 H -7.99205268 0.91506296 1.14301016 H -9.14769681 1.32938715 5.65880570 H -8.68130025 4.78300338 8.40647635 H -11.66086316 4.75056548 5.61773723 H -7.81601652 -3.27350882 1.74234172 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 **** 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