%chk=cat2Al-cho-int1b_opt.chk %nprocshared=12 %mem=24GB #p opt freq=noraman b97d3/gen pseudo=read nosymm cat2Al-cho-int1b_opt -1 1 13 -4.789176 7.665620 -0.581296 7 -6.229732 9.209585 -0.992765 8 -3.968241 8.838827 0.532662 8 -5.967630 6.696336 0.381589 8 -3.048758 6.613959 -0.410308 8 -4.736783 7.277346 -2.349831 6 -4.021901 10.137679 0.762151 6 -3.321516 10.702791 1.859162 6 -3.315046 12.071899 2.123566 6 -4.053276 12.908317 1.283691 6 -4.788702 12.407637 0.212070 6 -4.769457 11.030649 -0.053387 17 -2.402965 9.610564 2.934451 1 -2.753626 12.467468 2.965664 17 -4.067595 14.687109 1.610252 1 -5.365525 13.080699 -0.420715 17 -7.295167 4.215005 1.468883 6 -5.074679 7.976223 -3.424429 6 -6.242204 8.786960 -3.444050 6 -6.600591 9.532716 -4.574246 6 -5.797267 9.467640 -5.711053 6 -4.633744 8.698519 -5.743462 6 -4.285851 7.970477 -4.602943 6 -7.117385 9.364652 0.199013 1 -7.493930 10.155735 -4.564102 17 -6.258211 10.423750 -7.175572 1 -3.999709 8.669504 -6.625436 17 -2.767419 7.025014 -4.647609 6 -7.254793 6.874404 0.663522 6 -7.916092 8.129932 0.521251 6 -9.290385 8.264373 0.766814 6 -10.023042 7.163901 1.201413 6 -9.417339 5.926613 1.411914 6 -8.052140 5.804128 1.147523 6 -5.499462 10.493054 -1.257025 1 -9.775574 9.230506 0.635498 17 -11.795866 7.341624 1.511594 1 -9.984227 5.072097 1.770807 6 -7.062201 8.844812 -2.186888 1 -7.514848 7.868901 -1.963060 1 -7.879554 9.578972 -2.289618 1 -6.218301 11.243487 -1.628621 1 -6.471274 9.621517 1.047457 1 -7.793345 10.220939 0.031030 1 -4.796209 10.290497 -2.077281 6 -1.924922 7.433331 -0.553020 8 -0.917671 7.317190 0.100464 13 0.590179 3.764826 0.019616 7 2.741596 4.178647 0.712386 8 0.096774 4.401302 1.677564 8 1.073327 4.864555 -1.378763 8 -1.064199 3.511036 -0.630908 8 1.085922 2.011399 -0.026941 6 0.658624 4.983947 2.716041 6 -0.096030 5.774787 3.624116 6 0.470607 6.448032 4.706805 6 1.842878 6.315448 4.917516 6 2.635181 5.520541 4.092795 6 2.045657 4.846591 3.015086 17 -1.873925 5.912128 3.402954 1 -0.147421 7.057370 5.360594 17 2.608417 7.197621 6.306592 1 3.701484 5.413638 4.288727 17 0.810445 5.471583 -4.294001 6 2.142908 1.285606 0.255079 6 3.464118 1.821970 0.290853 6 4.569412 1.020797 0.607517 6 4.380424 -0.332972 0.875482 6 3.112707 -0.915588 0.852586 6 2.022551 -0.099973 0.549226 6 3.103698 5.603637 0.453373 1 5.568650 1.453399 0.639382 17 5.816398 -1.368366 1.279501 1 2.969456 -1.970418 1.071410 17 0.386401 -0.839724 0.539479 6 2.090076 5.550545 -1.837004 6 3.176686 5.948381 -1.008255 6 4.249802 6.687735 -1.519983 6 4.243623 7.063473 -2.863296 6 3.204107 6.704543 -3.723724 6 2.157355 5.948623 -3.198231 6 2.863132 3.907117 2.172267 1 5.074293 6.980895 -0.871032 17 5.620029 8.046568 -3.514151 1 3.199897 7.007111 -4.766737 6 3.657079 3.276095 -0.046592 1 3.458691 3.448289 -1.113049 1 4.705356 3.571623 0.144276 1 3.927328 3.959475 2.469122 1 2.336665 6.217536 0.947416 1 4.069275 5.830481 0.942492 1 2.529416 2.872870 2.330899 6 -2.625321 5.151844 -0.024495 6 -1.802831 4.561369 -1.190709 1 -1.980045 5.319509 0.834469 6 -3.845493 4.339001 0.352084 1 -1.143573 5.349145 -1.597110 6 -2.683065 4.068286 -2.346334 1 -2.021514 3.590639 -3.083478 1 -3.147107 4.941198 -2.828431 6 -3.776368 3.111780 -1.864530 1 -3.414306 3.476295 0.884496 6 -4.670077 3.825514 -0.840414 1 -4.464793 4.881871 1.075208 1 -3.307027 2.229810 -1.401618 1 -4.381774 2.756832 -2.714953 1 -5.456245 3.154793 -0.466072 1 -5.187133 4.665608 -1.331526 8 -2.208985 8.293597 -1.540361 6 -1.282987 9.309529 -2.097054 6 0.091993 8.719481 -2.462322 6 -1.207844 10.575234 -1.240888 1 -1.829203 9.525171 -3.018776 6 1.193618 8.831859 -1.417515 1 -0.013079 7.709757 -2.866373 53 0.748186 9.846901 -4.338486 6 -0.181906 10.507602 -0.101125 1 -2.211497 10.813680 -0.870165 1 -0.922011 11.386458 -1.930504 6 1.207824 10.168522 -0.663282 1 2.164179 8.626497 -1.881296 1 0.999327 8.020360 -0.704772 1 -0.162826 11.477715 0.419136 1 -0.485156 9.752892 0.635529 1 1.536997 10.972845 -1.342818 1 1.948930 10.111218 0.148358 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 **** 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