SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Wed Feb 24 08:11:33 2021 No. of days remaining = 363 Empirical Formula: C8 H24 I32 P8 = 72 atoms MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Methyltri-iodophosphonium iodide (HEDGIG) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -140.64540 KCAL/MOL = -588.46036 KJ/MOL H.o.F. per unit cell = -17.58068 KCAL, for 8 unit cells, unit cell = C1 H3 I4 P1 TOTAL ENERGY = -9879.49797 EV ELECTRONIC ENERGY = -22218312.88302 EV CORE-CORE REPULSION = 22208433.38505 EV VOLUME OF UNIT CELL = 956.010 CUBIC ANGSTROMS DENSITY = 3.846 GRAMS/CC A = 8.336 ANGSTROMS B = 18.669 ANGSTROMS C = 6.146 ANGSTROMS ALPHA = 88.659 DEGREES BETA = 89.753 DEGREES GAMMA = 88.984 DEGREES VOLUME OF CLUSTER = 1912.02041 ANGSTROMS**3 = 1151.445 CM**3/MOLE GRADIENT NORM = 58.14426 = 6.85237 PER ATOM NO. OF FILLED LEVELS = 160 IONIZATION POTENTIAL = 8.293001 EV HOMO LUMO ENERGIES (EV) = -8.293 -2.360 MOLECULAR WEIGHT = 4429.0117 Pressure required to constrain translation vectors Tv( 73) Pressure: 0.05 GPa Tv( 74) Pressure: 0.15 GPa Tv( 75) Pressure: 0.19 GPa SCF CALCULATIONS = 14 WALL-CLOCK TIME = 8 MINUTES AND 46.838 SECONDS COMPUTATION TIME = 8 MINUTES AND 42.348 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Methyltri-iodophosphonium iodide (HEDGIG) I 0.38808715 +1 -0.28625411 +1 -0.17244901 +1 I 4.36832939 +1 -0.04734012 +1 -0.51360672 +1 P 2.28975581 +1 1.27380141 +1 -0.30162975 +1 C 2.18276969 +1 2.40520871 +1 -1.64574340 +1 H 2.99145776 +1 3.20534532 +1 -1.65239000 +1 H 1.21367152 +1 2.99655383 +1 -1.68911858 +1 I 2.34324466 +1 2.36175758 +1 1.90859070 +1 H 2.22633484 +1 1.91624169 +1 -2.67430548 +1 I -3.00913589 +1 6.55660116 +1 -6.12982242 +1 I -3.03510888 +1 6.23560935 +1 -2.13969218 +1 P -3.17669775 +1 7.82743008 +1 -4.03123542 +1 C -4.66790331 +1 8.74669308 +1 -3.87447640 +1 H -4.73594972 +1 9.35712317 +1 -2.91493915 +1 H -4.85013773 +1 9.51174567 +1 -4.69486753 +1 I -1.15310659 +1 9.22782746 +1 -3.96832724 +1 H -5.61157325 +1 8.10834991 +1 -3.89982507 +1 I 0.66067194 +1 -6.17188191 +1 -0.47552205 +1 I 2.50301075 +1 -3.21099280 +1 -2.42310467 +1 P 2.68578233 +1 -4.77454726 +1 -0.51402894 +1 C 4.17280145 +1 -5.69808090 +1 -0.69172916 +1 H 5.12095267 +1 -5.06907872 +1 -0.65877017 +1 H 4.35039107 +1 -6.48018291 +1 0.11237052 +1 I 2.59474673 +1 -3.45361442 +1 1.56097215 +1 H 4.23368909 +1 -6.29847358 +1 -1.65865906 +1 I -2.71460715 +1 0.70730370 +1 -6.48047801 +1 I -4.88823544 +1 3.03925471 +1 -4.08176423 +1 P -2.78373801 +1 1.75184942 +1 -4.25102873 +1 C -2.71370892 +1 0.60301017 +1 -2.91909502 +1 H -2.73916135 +1 1.07865108 +1 -1.88593289 +1 H -1.77470654 +1 -0.03449755 +1 -2.88660426 +1 I -0.92322755 +1 3.36995875 +1 -4.26697190 +1 H -3.55779123 +1 -0.16226479 +1 -2.92078819 +1 I 6.64181503 +1 -2.71723949 +1 1.16221987 +1 I -1.02891767 +1 3.58474769 +1 -0.12389816 +1 I 0.63907944 +1 -0.37719282 +1 -4.27948962 +1 I -7.03021344 +1 5.89067205 +1 -5.61616435 +1 I -3.64364783 +1 -0.90110834 +1 4.29735156 +1 I 0.32167427 +1 -0.56805844 +1 4.11252013 +1 P -1.78419519 +1 0.71770519 +1 4.28006364 +1 C -1.85448414 +1 1.86519916 +1 2.94733685 +1 H -1.01161470 +1 2.63203223 +1 2.94928662 +1 H -2.79470456 +1 2.50100852 +1 2.91321379 +1 I -1.85397488 +1 1.76373981 +1 6.50873531 +1 H -1.82721055 +1 1.38900529 +1 1.91469173 +1 I -7.16228381 +1 5.92059613 +1 -1.53058278 +1 I -7.07007802 +1 5.68239066 +1 2.45391657 +1 P -7.25353891 +1 7.24387379 +1 0.54325835 +1 C -8.74140026 +1 8.16642059 +1 0.72012379 +1 H -8.80255327 +1 8.76802129 +1 1.68633336 +1 H -8.91985012 +1 8.94720585 +1 -0.08498844 +1 I -5.22921124 +1 8.64204653 +1 0.50352512 +1 H -9.68897706 +1 7.53663725 +1 0.68819881 +1 I -3.41541879 +1 -6.75761958 +1 3.99628465 +1 I -1.53155358 +1 -3.76428954 +1 2.17063261 +1 P -1.39111813 +1 -5.35814256 +1 4.06044716 +1 C 0.09923288 +1 -6.27839425 +1 3.90302533 +1 H 1.04343382 +1 -5.64071876 +1 3.92932838 +1 H 0.28072998 +1 -7.04469026 +1 4.72242397 +1 I -1.55866847 +1 -4.08988558 +1 6.16042306 +1 H 0.16697130 +1 -6.88764805 +1 2.94277665 +1 I -6.91152625 +1 0.10880298 +1 -1.87961933 +1 I -8.93458740 +1 2.51845907 +1 0.54418524 +1 P -6.85665971 +1 1.19597924 +1 0.33095260 +1 C -6.75084348 +1 0.06312811 +1 1.67421797 +1 H -6.79331954 +1 0.55145242 +1 2.70317154 +1 H -5.78272033 +1 -0.52987015 +1 1.71677206 +1 I -4.95522808 +1 2.75595630 +1 0.20266451 +1 H -7.56071485 +1 -0.73579161 +1 1.68061463 +1 I 2.46102337 +1 -3.42266547 +1 5.64428107 +1 I -5.20697873 +1 2.84632464 +1 4.30877055 +1 I -3.53849736 +1 -1.11503869 +1 0.15319503 +1 I -11.21054138 +1 5.18576781 +1 -1.13362271 +1 Tv 4.06634458 +1 5.69977718 +1 4.52359579 +1 Tv 10.25771077 +1 -13.30109500 +1 8.14887421 +1 Tv -8.23876821 +1 -1.21907058 +1 9.03986038 +1