%chk=Al-ts-isom-polycho_opt3.chk %nprocshared=8 %mem=24GB #p opt=(TS,CalcFC,noeigentest,TIGHT,notrustupdate) freq=noraman b97d3/gen pseudo=read nosymm iop(1/8=1) Al-ts-isom-polycho -1 1 N 1.38253000 11.43577700 0.62830900 O 4.06277600 11.01400400 -0.02390200 O 2.27770000 8.77782000 0.66767500 O 2.80332700 10.87467500 2.96093700 Cl 6.09635100 11.06195000 -2.20122400 Cl 3.38907500 15.58954000 -3.78091600 Cl 1.46719300 5.88991300 0.98320800 Cl -3.05686300 7.51848800 -1.67162200 Cl 3.68867900 11.73334100 5.67532300 Cl -1.26286100 14.14120300 5.84113200 C 1.86308500 12.83009100 0.46282600 H 2.33428300 13.11809400 1.41379100 H 1.00347700 13.51136500 0.30696100 C 2.83634300 12.98354600 -0.67885100 C 3.89204500 12.03329800 -0.82643400 C 4.76452600 12.23910600 -1.93223200 C 4.63813900 13.30231800 -2.82510200 H 5.33385300 13.41608600 -3.65218500 C 3.58985200 14.20104600 -2.62516900 C 2.68670700 14.04993900 -1.57611700 H 1.86517800 14.75480200 -1.45251800 C 0.87528800 10.90323800 -0.65847200 H 1.71062300 10.90653700 -1.36955400 H 0.09618700 11.57779200 -1.06597000 C 0.32151900 9.50913900 -0.52928400 C 1.10978700 8.51896700 0.12960800 C 0.54803700 7.21325200 0.17453000 C -0.69254600 6.88513000 -0.37315300 H -1.08044600 5.87268800 -0.30070500 C -1.41993500 7.90004200 -0.99271400 C -0.93336300 9.20307400 -1.07023800 H -1.52394600 9.98258500 -1.55000400 C 0.29595300 11.37270700 1.63108500 H 0.05071700 10.31235800 1.76352400 H -0.61156000 11.87154800 1.23468300 C 0.64845700 11.95281300 2.96960600 C 1.89567000 11.60584600 3.56163500 C 2.12065400 12.10363500 4.87392600 C 1.18880600 12.86506600 5.57955800 H 1.40624100 13.21331000 6.58562600 C -0.01729800 13.16601100 4.94767900 C -0.29171100 12.73435800 3.65244000 H -1.24277900 12.97886500 3.18137600 Al 3.29300200 10.10973400 1.36813500 C 5.05936300 8.98253500 2.99242100 O 5.03724300 9.88695600 2.05507600 O 5.89374800 8.76283900 3.85405600 O 3.88252300 8.22254400 2.80715000 C 3.25279900 7.34497700 3.76275400 C 2.82617800 8.11009900 5.03596000 H 2.33687100 7.10461200 3.21726800 C 3.99886100 6.02722200 4.03006900 O 1.55947300 7.49481200 5.49784500 H 2.61052700 9.14470200 4.76214000 C 3.79920000 8.04006500 6.20640600 H 4.48274900 5.71574100 3.09305700 H 3.22016100 5.27635700 4.25121600 C 4.99551000 6.05828900 5.19847900 C 0.46762200 7.87840700 4.81652500 H 4.63800100 8.69920500 5.94888000 C 4.32796000 6.62041600 6.46418400 H 3.30603100 8.45753000 7.09733400 H 5.84900000 6.69189200 4.92756600 H 5.37013100 5.03775200 5.38423700 O 0.42305400 8.72394100 3.93736500 O -0.56529800 7.13849400 5.28611900 H 5.04766200 6.64325600 7.29821000 H 3.49651600 5.96422000 6.77498900 C -1.95009500 7.38536100 4.86695900 C -2.15702900 7.18388000 3.34742300 C -2.53432300 8.70273200 5.40785500 H -2.43310400 6.55796500 5.39419500 C -2.16021900 8.42404900 2.46665400 H -1.48603800 6.40709200 2.96909600 I -4.18278800 6.12945700 3.11147500 C -2.37128500 9.93071200 4.49864200 H -2.10410000 8.87899100 6.40467900 H -3.61086300 8.51451200 5.55542300 C -2.88692800 9.62539000 3.08353000 H -2.56169200 8.18043800 1.47730400 H -1.10110000 8.67225000 2.32813900 H -2.92926000 10.77412900 4.93456900 H -1.31894700 10.22983100 4.45190700 H -3.97085300 9.42217600 3.11655900 H -2.74641300 10.49923900 2.42868200 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