%chk=TS2-freq.chk %nprocshared=8 %mem=28GB #p freq=noraman b97d3/gen nosymm pseudo=read Scan -1 1 Al -5.47973100 2.37505700 4.34185600 O -3.89298600 2.73226600 3.31138000 O -5.28994700 3.70856700 5.62666100 N -6.39958300 4.06102800 3.00634300 O -7.20188600 1.82416100 4.65242900 O -5.30553800 0.88811900 2.64727600 C -6.37376900 4.33188100 6.10517300 C -7.24109000 5.03953200 5.22731100 C -8.41527900 5.62532400 5.71292900 C -8.74795800 5.55756700 7.07246200 C -7.86637000 4.91561600 7.95464000 C -6.69224600 4.31659100 7.48292800 C -6.77142700 5.27000000 3.81907900 H -9.08209700 6.12929100 5.00924800 H -8.09906400 4.86974900 9.02189700 C -8.40838300 2.34595700 4.44902500 C -9.44846100 2.09321700 5.37376200 C -10.73014400 2.60967800 5.17538100 C -11.01965400 3.39016900 4.04553500 C -9.99446200 3.65389600 3.12899600 C -8.70075500 3.14518600 3.30827100 H -11.50817600 2.41053900 5.91615700 H -10.19232900 4.28039000 2.25456700 C -7.60221000 3.48341500 2.33827300 C -3.37778000 4.00521000 3.17395600 C -2.12869200 4.32785400 3.71112800 C -1.61560500 5.61767600 3.52679100 C -2.35059800 6.57713200 2.81438400 C -3.60834400 6.24241600 2.29461600 C -4.13588600 4.95299700 2.46478700 H -0.63822300 5.87243000 3.94060800 H -4.19489700 6.98621600 1.74968600 C -5.47779400 4.53581500 1.92569500 C -6.06701000 -0.16824400 2.26792300 C -7.47624300 -0.09954800 2.31006400 C -8.26459100 -1.18856600 1.92737700 C -7.67574900 -2.37499400 1.47262600 C -6.28100200 -2.44785400 1.41707500 C -5.46869800 -1.37533300 1.81795600 H -1.64410400 -1.82657900 0.65108000 H -9.35100100 -1.09674500 1.98541800 H -5.79550300 -3.36528800 1.07590300 H -4.80742900 -0.51903800 -0.31380600 Al -3.61883600 1.39820200 1.94815600 H -1.54743200 -0.94900100 2.19563400 O -1.87704200 1.92549000 1.76837700 N -3.23541800 -0.48337700 1.05677100 O -4.33358800 2.11914300 0.41018500 H -7.24591900 2.60281200 1.78533200 C -0.94937100 1.52615800 0.90193200 C -0.84678400 0.16613400 0.50292900 C 0.13616100 -0.22230700 -0.41522100 C 1.03666500 0.70775100 -0.95009200 C 0.93927800 2.05155700 -0.55435000 C -0.03745300 2.45927200 0.35797000 C -1.77176200 -0.83821400 1.12711200 H 0.18903800 -1.27219600 -0.71850500 H 1.62651400 2.79236900 -0.97056100 C -3.69542700 1.99096700 -0.76291300 C -3.41015200 3.11057100 -1.57040700 C -2.73114600 2.95205400 -2.78332600 C -2.32536000 1.67962500 -3.21416900 C -2.61474200 0.56344100 -2.41861200 C -3.29852100 0.70152100 -1.20517400 H -2.50149700 3.83146700 -3.38976500 H -2.29256900 -0.43196800 -2.73449500 C -3.71170300 -0.48586000 -0.37752100 H -3.37171200 -1.42661900 -0.84395900 H -5.85190500 5.86785500 3.87690800 H -7.51583300 5.85695900 3.25033700 H -7.98492400 4.20548900 1.59155700 C -3.97717400 -1.54763100 1.82093600 H -3.71636600 -2.52928200 1.38916000 H -3.59338200 -1.52155500 2.84620000 H -5.35081200 3.71609400 1.20843100 H -5.95502300 5.38319200 1.39776300 O -4.64700500 1.00156600 5.29756300 C -5.16417500 0.20664900 6.33312700 C -6.11767500 -0.87825200 5.77493600 H -4.31323700 -0.28301400 6.83068900 C -7.34210400 -1.15802400 6.63083400 H -7.85403700 -2.07053000 6.29760700 H -8.02965500 -0.32138400 6.42188200 C -5.87667600 1.01171200 7.43892900 H -5.16573100 1.77175600 7.78384700 H -6.73204500 1.54704800 7.01355000 C -7.00841700 -1.20625900 8.12623700 C -6.31344200 0.10405500 8.60479600 H -6.34470700 -2.06822900 8.29652200 H -7.92498700 -1.39713100 8.70583900 H -6.98780600 0.67666000 9.26084300 H -5.43345100 -0.15526200 9.21529300 H -6.37820700 -0.67823100 4.73674000 I -4.94322700 -2.85621000 5.48714700 C -2.63221400 0.59524400 5.01373000 O -2.15744900 0.78498700 6.08374700 O -2.61743900 0.27081700 3.85630800 H -9.67570300 6.00261000 7.43637800 H -12.02003400 3.79708000 3.88946100 H -9.21177100 1.51730400 6.26777100 H -6.00852700 3.81451000 8.16566300 H -1.57520600 3.55996700 4.24732900 H -8.28730100 -3.22648000 1.17094400 H -7.95584300 0.80149900 2.66613800 H -3.70607200 4.09609700 -1.20853900 H -1.77949400 1.55924200 -4.15121100 H 1.79457400 0.39248900 -1.66920500 H -0.13782900 3.50153300 0.66211600 H -1.95001900 7.58220100 2.67094800 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 **** 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 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