SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:34:52 2013 No. of days left = 111 Empirical Formula: C24 H28 N16 Sm B3 = 72 atoms PM7 SPARKLE PRECISE T=10D GNORM=0.25 + GEO-OK EF SCFCRT=1.D-10 CYCLES=3000 NOINTER XYZ COORDINATION NUMBER = 8 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 376.67009 KCAL/MOL = 1575.98766 KJ/MOL TOTAL ENERGY = -6507.28477 EV ELECTRONIC ENERGY = -77527.08402 EV CORE-CORE REPULSION = 71019.79925 EV GRADIENT NORM = 0.23059 DIPOLE = 3.24812 DEBYE POINT GROUP: Cs NO. OF FILLED LEVELS = 108 IONIZATION POTENTIAL = 8.874116 EV HOMO LUMO ENERGIES (EV) = -8.874 -0.247 MOLECULAR WEIGHT = 723.382 COSMO AREA = 466.43 SQUARE ANGSTROMS COSMO VOLUME = 695.62 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 62 H 46 14.00460 H 58 H 47 11.19890 H 68 H 61 5.12998 SCF CALCULATIONS = 170 COMPUTATION TIME = 36.077 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE T=10D GNORM=0.25 + GEO-OK EF SCFCRT=1.D-10 CYCLES=3000 NOINTER XYZ COORDINATION NUMBER = 8 Sm -0.04526789 +1 0.01242429 +1 0.09165627 +1 3.0000 N 2.48587587 +1 -0.06453037 +1 -0.04124823 +1 -0.6091 N 0.89835246 +1 1.73735585 +1 1.70748099 +1 -0.5900 N -0.00477478 +1 -0.95320404 +1 2.42699714 +1 -0.6157 N 0.57763112 +1 2.08673359 +1 -1.22755792 +1 -0.6092 N -1.99848847 +1 -1.59571119 +1 0.34209630 +1 -0.5896 N -1.94704234 +1 1.21945300 +1 1.23798777 +1 -0.6158 N -1.33026527 +1 -0.05864078 +1 -2.07935506 +1 -0.6521 N 0.59314393 +1 -2.21510357 +1 -0.90836069 +1 -0.6519 N 3.30627447 +1 1.04023515 +1 -0.07857109 +1 -0.0351 N 1.97381471 +1 2.55858740 +1 1.46200978 +1 -0.0462 N 1.73554262 +1 2.81103148 +1 -1.05514420 +1 -0.0349 N -1.10957997 +1 -1.09108501 +1 3.23662077 +1 -0.0361 N -2.80612867 +1 -1.71186307 +1 1.45026059 +1 -0.0515 N -2.70502682 +1 0.69378946 +1 2.25987562 +1 -0.0361 N -0.86696481 +1 -0.66201145 +1 -3.22821630 +1 0.0347 N 0.72188962 +1 -2.44242542 +1 -2.26112398 +1 0.0350 C 3.32761699 +1 -1.15384675 +1 -0.15410108 +1 0.0578 C 4.66377349 +1 -0.73385416 +1 -0.26636556 +1 -0.3179 C 4.60937571 +1 0.67346840 +1 -0.21328240 +1 -0.0343 C 0.47483553 +1 2.05637805 +1 2.98172835 +1 0.0553 C 1.27986461 +1 3.07050148 +1 3.52999388 +1 -0.3220 C 2.22626107 +1 3.36501636 +1 2.52913698 +1 -0.0308 C -0.08449891 +1 2.69312376 +1 -2.27726970 +1 0.0580 C 0.65605885 +1 3.78451974 +1 -2.76169293 +1 -0.3183 C 1.81107642 +1 3.82830028 +1 -1.95521878 +1 -0.0342 C 1.07814512 +1 -1.33744164 +1 3.19308997 +1 0.0493 C 0.65382161 +1 -1.71689416 +1 4.47728757 +1 -0.3010 C -0.74679905 +1 -1.54727872 +1 4.46605369 +1 -0.0362 C -2.47784934 +1 -2.51766402 +1 -0.56378619 +1 0.0664 C -3.58052988 +1 -3.20830734 +1 -0.02637584 +1 -0.3200 C -3.75967946 +1 -2.66618566 +1 1.26012506 +1 -0.0314 C -2.37505269 +1 2.52280809 +1 1.07908968 +1 0.0492 C -3.39891783 +1 2.81255621 +1 1.99612346 +1 -0.3008 C -3.58183870 +1 1.62173118 +1 2.73031998 +1 -0.0363 C -2.63751381 +1 0.31436102 +1 -2.34475871 +1 0.0275 C -2.98653630 +1 -0.04890992 +1 -3.65261182 +1 -0.3127 C -1.83544888 +1 -0.68292293 +1 -4.17689472 +1 -0.0398 C 0.72228648 +1 -3.45253046 +1 -0.29940592 +1 0.0270 C 0.93575135 +1 -4.44526804 +1 -1.26539158 +1 -0.3125 C 0.91292605 +1 -3.76252353 +1 -2.50442920 +1 -0.0399 B 2.71481899 +1 2.46609520 +1 0.10102290 +1 0.0724 B -2.53995693 +1 -0.80422952 +1 2.67512379 +1 0.0801 B 0.49833705 +1 -1.28646972 +1 -3.19333119 +1 -0.5113 H 2.94574711 +1 -2.16210508 +1 -0.15995592 +1 0.1909 H 5.53133638 +1 -1.34278191 +1 -0.36995305 +1 0.1702 H 5.41681900 +1 1.38054836 +1 -0.26607094 +1 0.1716 H -0.36465093 +1 1.55658330 +1 3.43322002 +1 0.1838 H 1.19444867 +1 3.51919946 +1 4.49209747 +1 0.1731 H 3.02481885 +1 4.08411963 +1 2.54671566 +1 0.1750 H -1.03197925 +1 2.32264654 +1 -2.63447825 +1 0.1911 H 0.40367926 +1 4.43822850 +1 -3.56360609 +1 0.1701 H 2.63566344 +1 4.51611891 +1 -1.99745513 +1 0.1716 H 2.07840094 +1 -1.30708385 +1 2.79481296 +1 0.1802 H 1.25540367 +1 -2.05670842 +1 5.28809366 +1 0.1705 H -1.45175480 +1 -1.72867554 +1 5.25676002 +1 0.1728 H -2.01899242 +1 -2.63724156 +1 -1.53355513 +1 0.1947 H -4.15428270 +1 -3.97478769 +1 -0.49354765 +1 0.1755 H -4.49495872 +1 -2.91697332 +1 2.00198945 +1 0.1717 H -1.92587064 +1 3.16864712 +1 0.34350561 +1 0.1800 H -3.92445538 +1 3.73123367 +1 2.11692484 +1 0.1705 H -4.27322320 +1 1.42445972 +1 3.52919329 +1 0.1729 H -3.24018291 +1 0.79317120 +1 -1.59383958 +1 0.1735 H -3.91593010 +1 0.10529378 +1 -4.14804729 +1 0.1681 H -1.69262108 +1 -1.12338125 +1 -5.14677094 +1 0.1741 H 0.63862397 +1 -3.55597665 +1 0.76768632 +1 0.1734 H 1.07506317 +1 -5.48915071 +1 -1.11056008 +1 0.1681 H 1.02059087 +1 -4.16332746 +1 -3.49577223 +1 0.1741 H 3.63100821 +1 3.27321020 +1 0.09152287 +1 0.1358 H -3.35517797 +1 -1.05466214 +1 3.54807535 +1 0.1365 H 1.42568182 +1 -1.01935794 +1 -4.22506689 +1 0.1770 H 1.61808240 +1 -0.49794216 +1 -3.58226652 +1 0.1927