%chk=IC-p.chk %nprocshared=8 %mem=22GB #p opt freq=noraman b97d3/gen pseudo=read nosymm iop(1/8=1) IC-p -1 1 Al -5.55076800 2.71695100 4.60935700 O -4.06455700 2.48301900 3.47520700 O -5.05230800 4.06523800 5.76752900 N -6.28441700 4.17032000 3.14046300 O -7.27863100 2.36989000 5.08416300 O -5.46457800 0.29252900 2.92256000 C -5.99852100 4.91324700 6.16758600 C -6.82273700 5.58142800 5.22156400 C -7.91182600 6.35690400 5.62622300 C -8.17008400 6.50748200 6.98353700 C -7.33571600 5.95661400 7.95162700 C -6.25284700 5.18802200 7.52788500 C -6.41277200 5.53385500 3.77175700 H -8.56272000 6.81680700 4.88938400 H -7.52491700 6.10200400 9.00896300 C -8.40643300 3.02698900 4.88919100 C -9.39353100 3.10482900 5.89473000 C -10.56854500 3.83536800 5.74651400 C -10.78223200 4.49521600 4.53934700 C -9.85262000 4.44247400 3.50618700 C -8.67349200 3.71388300 3.67915900 H -11.28331700 3.90063800 6.55853700 H -10.03251400 4.98259400 2.58058800 C -7.61207300 3.70377400 2.61901500 C -3.38142700 3.65789600 3.23049800 C -2.19790900 3.99138800 3.89459000 C -1.53150200 5.18503100 3.62377400 C -2.09945500 6.05831900 2.70124500 C -3.32425600 5.80173200 2.09479400 C -3.97536000 4.59815400 2.38137100 H -0.59820500 5.41815300 4.12204900 H -3.77081800 6.52543300 1.42029100 C -5.37611000 4.29714300 1.93923900 C -6.07044100 -0.87284200 2.80980900 C -7.48650300 -1.00829700 2.88067600 C -8.15994800 -2.22733400 2.86985000 C -7.41807000 -3.39138300 2.72133900 C -6.04514400 -3.33269000 2.53136300 C -5.37836100 -2.10217500 2.56228400 H -1.88951300 -2.24604500 0.57251900 H -9.24001100 -2.25174200 2.95898700 H -5.48366300 -4.24434600 2.34476300 H -5.27555400 -1.02405700 0.38920600 Al -3.67286100 0.82295600 2.41190500 H -1.52608000 -1.42074100 2.11142200 O -1.99272700 1.48570400 1.89190800 N -3.43138800 -1.03630200 1.37706600 O -4.42823800 1.59060000 0.79410200 H -7.45148600 2.69601600 2.22253500 C -1.21164700 1.10908400 0.91510200 C -1.20504200 -0.22232300 0.40197200 C -0.37564100 -0.58978900 -0.66069000 C 0.48911000 0.34384900 -1.21815600 C 0.54918300 1.64950700 -0.74047100 C -0.29369400 2.00512800 0.30821100 C -1.97634900 -1.29564900 1.12238000 H -0.39660800 -1.60661200 -1.04337200 H 1.22277400 2.37941500 -1.17528100 C -4.03750800 1.32081200 -0.43288400 C -3.73596400 2.30903200 -1.40266200 C -3.28394000 2.01390200 -2.68715800 C -3.14001200 0.67848300 -3.04814100 C -3.43772600 -0.34445100 -2.15591600 C -3.88077500 -0.02537800 -0.87300900 H -3.03749400 2.81290400 -3.37722900 H -3.30281200 -1.38236000 -2.44774200 C -4.22191800 -1.10646200 0.10547400 H -4.06953100 -2.09946500 -0.34561700 H -5.41900600 5.98668600 3.70039200 H -7.10356700 6.13318800 3.16223700 H -7.91204100 4.35643700 1.78569600 C -3.89813900 -2.12678300 2.29300500 H -3.63647400 -3.09505300 1.83848100 H -3.33131100 -2.01477900 3.21856200 H -5.39905300 3.34898700 1.39607500 H -5.76364100 5.09248100 1.28854900 O -2.94553100 -0.02951300 3.96709800 C -1.88578700 -0.24639800 4.66680600 O -1.82131200 -0.39740200 5.87994100 O -0.75240600 -0.38142700 3.86581400 C 0.50640900 -0.66428100 4.54205400 C 1.33405500 -1.35014000 3.44890900 H 0.80061100 -2.21514600 3.05139300 C 1.14993400 0.62949700 5.04448800 H 0.45893000 1.09985800 5.74905300 H 2.05486800 0.35907800 5.60597100 O -4.97568300 1.21824600 5.66392300 C -4.65368600 0.72355200 7.00633400 C -5.23058400 -0.18617000 5.99064300 H -3.57664000 0.69942300 7.15024500 C -5.58756500 1.13014800 8.12073900 C -6.66505100 -0.60766700 6.21008400 H -5.05354400 1.69102200 8.89103600 H -6.34590800 1.80007800 7.70803400 C -6.27446900 -0.11632300 8.72969900 H -6.94150400 -1.39625200 5.50462200 H -7.31746200 0.24731000 6.01601100 C -6.83816800 -1.10335000 7.66501600 H -7.07728400 0.22951300 9.39223900 H -6.33414400 -2.07425200 7.76559700 H -7.90395200 -1.28964800 7.84390700 C 1.50787400 1.57306500 3.88866900 H 0.58855800 1.88712500 3.38267200 H 1.97934600 2.48267100 4.28413400 C 1.80960000 -0.41141700 2.35339500 H 0.90585500 -0.15015000 1.78671400 H 2.47446300 -0.93493000 1.65758400 C 2.43960500 0.88247500 2.88136000 H 2.64355200 1.54828800 2.03322500 H -4.55102600 -0.81872200 5.43012100 H -5.55260000 -0.64262600 9.36846500 H 0.30109300 -1.34482500 5.37260000 H 3.40401800 0.65271800 3.35847600 I 3.09547800 -2.38680400 4.43670200 H -1.58231493 6.96538060 2.46735315 H -3.82364579 3.34423441 -1.14659974 H -5.59063198 4.79657825 8.27162088 H -1.81745498 3.34987257 4.66180099 H -0.24111475 3.00879391 0.67534880 H 1.12344983 0.05481349 -2.02992657 H -2.77849618 0.43693899 -4.02582336 H -8.11001721 -0.14026588 2.93217355 H -9.21718287 2.61427197 6.82915770 H -9.03485415 7.05581505 7.29402606 H -11.67426399 5.07252509 4.41327899 H -7.91712762 -4.33786717 2.71830317 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