SUMMARY OF AM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Wed Dec 5 13:47:56 2012 No. of days left = 336 Empirical Formula: C16 H28 N5 O9 Gd = 59 atoms AM1 AUX SPARKLE TS GEO-OK CHARGE=0 Gadolinium complex, CCDC: UDOMIJ GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (TS). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1392.21502 KCAL/MOL = -5825.02764 KJ/MOL TOTAL ENERGY = -6399.03452 EV ELECTRONIC ENERGY = -56339.31278 EV CORE-CORE REPULSION = 49940.27826 EV GRADIENT NORM = 0.62570 DIPOLE = 9.00921 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 87 IONIZATION POTENTIAL = 9.262306 EV HOMO LUMO ENERGIES (EV) = -9.262 -0.215 MOLECULAR WEIGHT = 591.675 COSMO AREA = 387.61 SQUARE ANGSTROMS COSMO VOLUME = 526.24 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 15 O 13 12.20148 O 15 O 13 8.74644 H 46 H 23 1.48482 SCF CALCULATIONS = 197 COMPUTATION TIME = 16.081 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 AUX SPARKLE TS GEO-OK CHARGE=0 Gadolinium complex, CCDC: UDOMIJ Gd 0.00000000 +0 0.0000000 +0 0.0000000 +0 3.0000 O 2.39401867 +1 0.0000000 +0 0.0000000 +0 1 0 0 -0.8358 O 2.39819418 +1 128.8005609 +1 0.0000000 +0 1 2 0 -0.8336 O 2.38213644 +1 83.8222583 +1 -178.2514589 +1 1 2 3 -0.8541 O 2.43852161 +1 96.9340321 +1 -82.4781660 +1 1 2 3 -0.6199 O 2.43415303 +1 132.8829735 +1 105.1272715 +1 1 2 3 -0.6012 O 3.03617900 +1 160.7251332 +1 -91.6064644 +1 1 2 3 -0.4582 N 2.60416936 +1 78.4610604 +1 45.6222854 +1 1 2 3 -0.3700 N 2.64736985 +1 69.9424748 +1 117.0363287 +1 1 2 3 -0.3457 N 2.66085773 +1 63.8370954 +1 -27.1750812 +1 1 2 3 -0.3439 H 0.96839021 +1 106.6467877 +1 115.5405515 +1 7 1 2 0.2441 H 0.95924366 +1 142.2852853 +1 -28.0950741 +1 7 1 2 0.2091 O 2.23880866 +1 154.5613270 +1 55.1680718 +1 3 1 2 -0.4178 N 2.30385038 +1 156.9777101 +1 74.4926694 +1 5 1 2 -0.3061 O 2.24973214 +1 154.6364289 +1 -57.5650900 +1 4 1 2 -0.4019 O 2.24595184 +1 156.5929964 +1 25.2087657 +1 2 1 3 -0.4013 H 0.99449255 +1 146.8530533 +1 -0.7494187 +1 14 5 1 0.2443 N 2.29866531 +1 159.2456435 +1 19.4246459 +1 6 1 2 -0.3143 H 0.99413173 +1 146.6986854 +1 5.4502442 +1 18 6 1 0.2410 C 1.43537573 +1 95.3372428 +1 176.4579903 +1 14 5 1 -0.0944 H 1.12306177 +1 109.2713029 +1 127.4833451 +1 20 14 5 0.0935 H 1.12375259 +1 110.2542001 +1 7.4257588 +1 20 14 5 0.1351 H 1.12330517 +1 109.7428308 +1 -112.8299496 +1 20 14 5 0.0874 C 1.27664961 +1 127.3852218 +1 72.6699702 +1 5 1 2 0.3625 C 1.48559898 +1 110.5630790 +1 -143.2229163 +1 10 1 2 -0.1297 H 1.13390197 +1 108.8461031 +1 -74.3516836 +1 25 10 1 0.1764 H 1.12303066 +1 112.0037143 +1 164.4098244 +1 25 10 1 0.1091 C 1.49163883 +1 110.6770396 +1 -23.7603563 +1 10 1 2 -0.2028 H 1.12520649 +1 108.9256018 +1 -80.5838105 +1 28 10 1 0.1064 H 1.12276938 +1 112.2066507 +1 159.7641830 +1 28 10 1 0.1094 C 1.23572321 +1 28.2260527 +1 18.1995663 +1 16 2 1 0.3797 C 1.48421170 +1 110.5289030 +1 96.5131216 +1 10 1 2 -0.1066 H 1.12705012 +1 111.4265224 +1 -157.4728113 +1 32 10 1 0.1034 H 1.12866802 +1 109.3882091 +1 83.6867062 +1 32 10 1 0.1310 C 1.49046644 +1 109.5041261 +1 -46.9997980 +1 8 1 2 -0.1160 H 1.12653758 +1 111.2823768 +1 -167.5438127 +1 35 8 1 0.1022 H 1.12992349 +1 108.1586543 +1 73.9437195 +1 35 8 1 0.1371 C 1.49665946 +1 110.4936935 +1 -165.3992303 +1 8 1 2 -0.1881 H 1.12565938 +1 109.2383160 +1 -82.2619315 +1 38 8 1 0.1104 H 1.12222344 +1 111.8301164 +1 157.8695568 +1 38 8 1 0.1085 C 1.23836931 +1 28.8024694 +1 9.1232368 +1 13 3 1 0.3708 C 1.48952542 +1 113.6360974 +1 72.9224344 +1 8 1 2 -0.1090 H 1.12629917 +1 111.4153022 +1 -148.1517066 +1 42 8 1 0.1050 H 1.12709032 +1 109.2920643 +1 93.6208036 +1 42 8 1 0.0914 C 1.47910433 +1 107.8005030 +1 -58.1250262 +1 9 1 2 -0.1276 H 1.12540674 +1 112.1486350 +1 -172.7595464 +1 45 9 1 0.0947 H 1.13261178 +1 107.9217982 +1 68.7781444 +1 45 9 1 0.1679 C 1.49582629 +1 107.1673331 +1 60.3072025 +1 9 1 2 -0.1966 H 1.12851592 +1 108.8256996 +1 -70.5865903 +1 48 9 1 0.1634 H 1.12042203 +1 112.1122498 +1 169.1679630 +1 48 9 1 0.0995 C 1.23500631 +1 28.2501656 +1 6.8698914 +1 15 4 1 0.3854 C 1.48737052 +1 115.6636990 +1 178.9106830 +1 9 1 2 -0.1308 H 1.13296279 +1 109.8117057 +1 -102.2745285 +1 52 9 1 0.1568 H 1.12595511 +1 111.8265085 +1 137.9420790 +1 52 9 1 0.1100 C 1.27189964 +1 129.3022816 +1 18.5715420 +1 6 1 2 0.3511 C 1.43500350 +1 95.0791669 +1 175.4954800 +1 18 6 1 -0.0938 H 1.12342983 +1 109.9657421 +1 -111.4361258 +1 56 18 6 0.0887 H 1.12286669 +1 109.1112208 +1 128.8560213 +1 56 18 6 0.0886 H 1.12390195 +1 110.2002223 +1 8.7563452 +1 56 18 6 0.1356