%chk=Int2.chk %nprocshared=8 %mem=22GB #p opt freq=noraman b97d3/gen nosymm pseudo=read iop(1/8=1) Scan -1 1 Al -5.56348700 2.56436200 4.51581200 O -4.12013900 2.64472600 3.29572700 O -5.20008900 3.88597900 5.74805600 N -6.45877000 4.08109900 3.13457900 O -7.28477500 2.09540900 4.98357200 O -5.45448600 0.41949400 2.44375000 C -6.21288300 4.61918700 6.20954900 C -7.09090700 5.29416400 5.31761000 C -8.22913500 5.95833400 5.78144500 C -8.49213100 5.98144500 7.14580000 C -7.62373700 5.40643600 8.06746300 C -6.49200600 4.75020400 7.58660900 C -6.70841900 5.37694500 3.86236900 H -8.91648900 6.42440400 5.08238500 H -7.82783700 5.43763600 9.13138900 C -8.45587800 2.70261200 4.83462700 C -9.43455400 2.76205100 5.85607200 C -10.65680700 3.41360000 5.70386800 C -10.93511700 4.03195200 4.49197000 C -10.00613500 4.03367900 3.45905100 C -8.78345700 3.38316100 3.63233200 H -11.35456800 3.46003400 6.53150700 H -10.21631800 4.56063000 2.53250300 C -7.72445800 3.50242100 2.58266500 C -3.53054600 3.88176300 3.11244500 C -2.31162700 4.24708600 3.69217400 C -1.76237800 5.50825000 3.46320400 C -2.46481000 6.40099700 2.65974300 C -3.70230400 6.08707900 2.11001600 C -4.23676800 4.81937000 2.35547500 H -0.80388300 5.77252400 3.89339200 H -4.24277500 6.80889200 1.50604500 C -5.61147000 4.40604300 1.93172200 C -5.96858800 -0.72696200 2.02959000 C -7.36658000 -0.98098500 2.00422900 C -7.93675500 -2.17981600 1.58172700 C -7.09768100 -3.19489300 1.14534400 C -5.72119700 -3.02649400 1.15215100 C -5.16196700 -1.82865000 1.60673900 H -1.23362400 -1.73417400 0.95927600 H -9.01369600 -2.30253200 1.59342900 H -5.07218700 -3.83783300 0.83491100 H -4.42397800 -0.84947500 -0.43365800 Al -3.72454900 1.15484200 2.04025000 H -1.39777100 -0.69813400 2.40222200 O -2.07042400 1.98539000 1.69665400 N -3.02362500 -0.59672300 1.09005800 O -4.46365600 1.84599000 0.42623800 H -7.45881500 2.53094800 2.15607900 C -1.10023300 1.67491900 0.87425200 C -0.73461300 0.32254200 0.63005200 C 0.27930600 -0.01657400 -0.26717300 C 0.94711600 0.99217400 -0.95252000 C 0.61546100 2.33252500 -0.77504400 C -0.39155200 2.65166600 0.13137200 C -1.53765600 -0.73900100 1.31749000 H 0.52684600 -1.05926900 -0.44997200 H 1.10932000 3.11291300 -1.34262400 C -3.77554800 1.83845000 -0.70284000 C -3.64445600 2.96467800 -1.54639700 C -2.84135200 2.97992900 -2.68349300 C -2.16379500 1.81493600 -3.02464800 C -2.29991400 0.65058200 -2.27846000 C -3.10405900 0.65889500 -1.13703600 H -2.73403700 3.88668500 -3.26729100 H -1.76079300 -0.24709700 -2.56522400 C -3.35436500 -0.61810800 -0.37838400 H -2.80481300 -1.45022500 -0.84247000 H -5.76203600 5.92450100 3.80910500 H -7.46405600 5.94917100 3.30507800 H -8.08476900 4.14691600 1.76705200 C -3.66860800 -1.77827200 1.74755800 H -3.23343600 -2.69482800 1.32162200 H -3.39617500 -1.73878600 2.80612200 H -5.56021000 3.51797900 1.29694200 H -6.10464500 5.20725000 1.36472000 O -4.73832200 0.96018800 5.24275300 C -5.32810900 0.06188600 6.23575800 C -6.37910700 -0.82969100 5.56032500 H -4.49785800 -0.54441900 6.59504000 C -7.67041600 -0.96014400 6.33849100 H -8.31103500 -1.73098700 5.89741800 H -8.17958400 -0.00185800 6.18536200 C -5.85951000 0.80508600 7.45222400 H -5.02755400 1.35973100 7.89312200 H -6.61892900 1.52691700 7.15963300 C -7.45922600 -1.19474100 7.83861600 C -6.42764600 -0.20663500 8.46209600 H -7.11934800 -2.22775000 7.98855000 H -8.42883000 -1.10452200 8.34342200 H -6.88295400 0.35181300 9.28865100 H -5.59394800 -0.77760100 8.89405900 H -6.55061000 -0.51482900 4.53712300 I -5.48707500 -2.89696700 5.19407900 C -3.17420300 0.41889400 4.91706000 O -2.57287800 0.17292700 5.91437800 O -3.00673600 0.33070100 3.69551300 C -1.55186861 3.27501981 4.61383256 H -2.12312243 3.10625866 5.50270192 H -1.40072741 2.34585008 4.10520701 H -0.60387208 3.69755437 4.87396165 C -0.79563055 4.12995050 0.28301457 H -1.86068767 4.20296861 0.35527588 H -0.34963412 4.53259655 1.16837514 H -0.45732561 4.68140566 -0.56924535 C 2.05443890 0.61912931 -1.95565192 H 2.28034208 1.46635493 -2.56890270 H 2.93275649 0.32036016 -1.42255230 H 1.71959149 -0.18852046 -2.57248177 C -1.22611187 1.82727557 -4.24620360 H -1.79792421 2.00489535 -5.13298534 H -0.49859048 2.60316588 -4.12955520 H -0.73031407 0.88233901 -4.32481306 C -4.39869935 4.26330485 -1.20539072 H -5.39745395 4.02677979 -0.90299175 H -3.89515182 4.76944906 -0.40842276 H -4.42754424 4.89597801 -2.06782486 C -7.70392445 -4.52402891 0.65803853 H -8.00792325 -4.42427089 -0.36300655 H -6.97202283 -5.30044381 0.73803801 H -8.55304823 -4.77086216 1.26050194 C -8.36162660 0.08580540 2.49762591 H -8.13680359 0.34119132 3.51208766 H -8.28199027 0.95875895 1.88402168 H -9.35744922 -0.30132290 2.43958298 C -9.15597499 2.18322881 7.25570002 H -9.40360289 1.14233802 7.26695975 H -8.11977594 2.30592172 7.49263458 H -9.75098810 2.69925822 7.97997417 C -9.78930473 6.63940151 7.65179757 H -10.43312010 5.88956349 8.06185210 H -9.55294981 7.35882165 8.40775459 H -10.28312697 7.12697082 6.83735557 C -12.27420990 4.77101205 4.31246944 H -12.86208854 4.26931041 3.57247338 H -12.80366996 4.78070647 5.24224257 H -12.08727949 5.77652185 3.99797450 C -1.84715404 7.78293261 2.37627327 H -2.14771232 8.47108359 3.13851532 H -0.78023472 7.70209855 2.36927231 H -2.18436472 8.13579133 1.42407597 C -5.52454184 4.13532488 8.61497506 H -5.37106232 4.82599842 9.41766684 H -5.94215746 3.22842520 8.99972195 H -4.58820687 3.92432998 8.14205015 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