8cH+ optimized at a BLYP/6-31G(d) level. (Adf00d) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840152 -1.262498 -1.206154 2 6 0 -3.342823 2.519741 -0.150124 3 6 0 2.592834 -1.168917 1.342481 4 6 0 2.599838 1.342153 1.259951 5 6 0 -0.452240 -0.002342 -0.277522 6 6 0 0.964108 0.032627 -0.139577 7 6 0 1.792570 -1.216340 -0.021369 8 6 0 1.792507 1.289999 -0.093011 9 6 0 -4.228313 -0.846162 -0.023018 10 6 0 2.829150 1.246156 -1.288616 11 6 0 3.495691 0.086414 1.376485 12 6 0 3.732592 -0.001531 -1.149825 13 6 0 4.507932 0.045954 0.196683 14 6 0 -3.381136 0.025344 -0.988917 15 6 0 -3.246968 -1.003476 1.163854 16 6 0 -2.313463 -0.883529 -1.644658 17 6 0 -2.696974 1.121283 -0.030743 18 6 0 -1.217316 1.160301 -0.128137 19 6 0 -2.914212 0.478596 1.452782 20 6 0 -1.270472 -1.277596 -0.551723 21 6 0 -1.999264 -1.833828 0.726086 22 1 0 -4.530347 -1.802050 -0.481531 23 1 0 -5.146700 -0.326377 0.299110 24 1 0 -3.982831 0.540549 -1.753591 25 1 0 -3.707600 -1.479955 2.046127 26 1 0 -1.804652 -0.379319 -2.484690 27 1 0 -2.795223 -1.786374 -2.055087 28 1 0 -2.945185 3.215848 0.608120 29 1 0 -4.432498 2.452188 -0.004405 30 1 0 -3.164338 2.958145 -1.146168 31 1 0 -0.733658 2.126632 0.050556 32 1 0 -2.054440 0.628561 2.125929 33 1 0 -3.774958 1.004580 1.899183 34 1 0 -0.611354 -2.064354 -0.946394 35 1 0 -1.281952 -1.913334 1.562418 36 1 0 -2.334323 -2.861984 0.502193 37 1 0 1.172132 -2.122218 -0.041689 38 1 0 1.183257 2.198455 -0.196639 39 1 0 3.432400 -2.186479 -1.090515 40 1 0 2.310901 -1.331482 -2.172192 41 1 0 3.186655 -2.096663 1.410302 42 1 0 1.886393 -1.171300 2.190663 43 1 0 3.202011 2.267059 1.259135 44 1 0 1.899002 1.409130 2.110557 45 1 0 3.417704 2.178852 -1.248821 46 1 0 2.289721 1.240512 -2.251611 47 1 0 4.041630 0.114955 2.336276 48 1 0 4.447178 -0.025587 -1.992039 49 1 0 5.161784 0.935279 0.226884 50 1 0 5.164128 -0.837368 0.288347 ---------------------------------------------------------------------