SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:03:50 2021
No. of days remaining = 364
Empirical Formula: C12 H24 N36 O24 Ag12 = 108 atoms
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Aminomethylnitrosolate)-di-silver(i) (KUXWAB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -249.35191 KCAL/MOL = -1043.28840 KJ/MOL
H.o.F. per unit cell = -20.77933 KCAL, for 12 unit cells, unit cell = C1 H2 N3 O2 Ag1
TOTAL ENERGY = -22097.50527 EV
ELECTRONIC ENERGY = -47197022.71074 EV
CORE-CORE REPULSION = 47174925.20547 EV
VOLUME OF UNIT CELL = 746.571 CUBIC ANGSTROMS
DENSITY = 1.743 GRAMS/CC
A = 15.616 ANGSTROMS
B = 5.628 ANGSTROMS
C = 8.605 ANGSTROMS
ALPHA = 86.167 DEGREES
BETA = 81.712 DEGREES
GAMMA = 88.339 DEGREES
VOLUME OF CLUSTER = 2239.71271 ANGSTROMS**3 = 1348.786 CM**3/MOLE
GRADIENT NORM = 17.67158 = 1.70045 PER ATOM
NO. OF FILLED LEVELS = 264
IONIZATION POTENTIAL = 7.552274 EV
HOMO LUMO ENERGIES (EV) = -7.552 -1.826
MOLECULAR WEIGHT = 2350.9644
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.20 GPa
Tv( 110) Pressure: -0.23 GPa
Tv( 111) Pressure: 0.11 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 4 MINUTES AND 39.762 SECONDS
COMPUTATION TIME = 4 MINUTES AND 34.641 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Aminomethylnitrosolate)-di-silver(i) (KUXWAB)
Ag -0.53727630 +1 -0.21843268 +1 0.12423886 +1
O -4.26205572 +1 5.59457645 +1 2.78777670 +1
O -2.14086057 +1 1.56981251 +1 0.31651493 +1
N -5.18577011 +1 4.68016599 +1 2.83353907 +1
N -1.99422087 +1 0.33232568 +1 0.19139199 +1
N -3.61790487 +1 2.97643038 +1 2.05365210 +1
C -4.87808935 +1 3.44996054 +1 2.12226850 +1
H -2.85252279 +1 3.62392520 +1 2.17203797 +1
H -3.38523881 +1 2.14397481 +1 1.53634093 +1
C -3.13708384 +1 -0.36652924 +1 -0.30777465 +1
N -6.03876108 +1 2.53788127 +1 2.14014913 +1
N -2.93022552 +1 -1.79298660 +1 -0.34456597 +1
N -4.35686572 +1 0.24079473 +1 -0.55564240 +1
Ag -2.65032636 +1 2.20005591 +1 -8.54874871 +1
O -5.87392175 +1 1.52164015 +1 1.42224976 +1
O -3.89664383 +1 -2.45547827 +1 -0.74064223 +1
H -5.15713809 +1 -0.39066652 +1 -0.56226389 +1
H -4.55003324 +1 1.05179514 +1 0.02009386 +1
Ag 2.59527727 +1 2.81147747 +1 -1.28978575 +1
O 0.22263208 +1 2.86895919 +1 -1.39095819 +1
O -1.84738264 +1 6.96764028 +1 0.13379709 +1
N 1.20247799 +1 3.22803909 +1 -0.69859493 +1
N -1.97791714 +1 7.89200226 +1 0.96357633 +1
N -0.24865585 +1 4.70885487 +1 0.57740103 +1
C 0.98068518 +1 4.46996661 +1 0.03015666 +1
H -1.03834238 +1 4.19654073 +1 0.21692205 +1
H -0.49514064 +1 5.63488906 +1 0.88610946 +1
C -0.82840576 +1 8.72390750 +1 1.13999711 +1
N 2.17405801 +1 4.97635496 +1 0.67233114 +1
N -0.98687209 +1 9.66802920 +1 2.22989653 +1
N 0.39922464 +1 8.42387135 +1 0.56723538 +1
Ag 3.63760345 +1 4.67617661 +1 0.11682141 +1
O 2.03776679 +1 6.12016799 +1 1.17180161 +1
O -0.00059219 +1 10.38601410 +1 2.44389628 +1
H 1.18437696 +1 8.90738931 +1 0.99280160 +1
H 0.59583778 +1 7.43499518 +1 0.49304911 +1
Ag -0.31358517 +1 -1.52119643 +1 3.66721260 +1
O -3.97116548 +1 4.13607175 +1 6.14927032 +1
O -1.85002909 +1 0.18341140 +1 4.43379264 +1
N -5.00282864 +1 3.41364658 +1 5.83138205 +1
N -1.72275034 +1 -0.93309994 +1 3.86828609 +1
N -3.61527861 +1 1.39217536 +1 6.31165387 +1
C -4.81996485 +1 1.97275238 +1 6.03710325 +1
H -2.79493728 +1 1.97982196 +1 6.28022955 +1
H -3.43368790 +1 0.46254019 +1 5.98039122 +1
C -2.91934525 +1 -1.72357920 +1 3.90925959 +1
N -5.95194611 +1 1.24916020 +1 5.50648568 +1
N -2.78112749 +1 -2.97471493 +1 3.19203920 +1
N -4.18860409 +1 -1.22037931 +1 4.10310070 +1
Ag -1.48620066 +1 -2.46883258 +1 -0.49702689 +1
O -5.89171502 +1 0.00966251 +1 5.73339489 +1
O -3.77031525 +1 -3.71323302 +1 3.19624295 +1
H -4.73775627 +1 -1.69336410 +1 4.81910403 +1
H -4.27404672 +1 -0.22984962 +1 4.19663770 +1
Ag 2.40222316 +1 0.58702894 +1 2.15010179 +1
O 0.02264689 +1 0.31314650 +1 2.32163217 +1
O -1.98709179 +1 4.84487998 +1 3.49170312 +1
N 1.05619331 +1 0.93877481 +1 2.80920143 +1
N -2.20032736 +1 5.79417549 +1 4.28439403 +1
N -0.49224576 +1 2.64634200 +1 3.63683231 +1
C 0.74991665 +1 2.30053400 +1 3.23541616 +1
H -1.27516559 +1 2.06782752 +1 3.38793108 +1
H -0.71360399 +1 3.59306003 +1 3.88863458 +1
C -1.15563243 +1 6.79933392 +1 4.25026403 +1
N 1.91356649 +1 2.93342192 +1 3.86794328 +1
N -1.23240553 +1 7.66818266 +1 5.39974869 +1
N -0.06084704 +1 6.72180693 +1 3.39961750 +1
Ag 3.38933034 +1 2.62121386 +1 3.35897871 +1
O 1.71995220 +1 4.13480379 +1 4.16949943 +1
O -0.27633438 +1 8.44449488 +1 5.53868229 +1
H 0.79449273 +1 7.13578656 +1 3.76749284 +1
H 0.14735296 +1 5.80260957 +1 3.03173114 +1
Ag -0.62874893 +1 -3.14947582 +1 7.36647802 +1
O -4.28926765 +1 2.36259827 +1 10.26261690 +1
O -2.21844779 +1 -1.38097518 +1 7.74686892 +1
N -5.26128826 +1 1.76692768 +1 9.75304981 +1
N -2.05203558 +1 -2.50959378 +1 7.20452181 +1
N -3.81350564 +1 -0.25058267 +1 9.71921761 +1
C -5.06039003 +1 0.33964669 +1 9.58021611 +1
H -3.03773596 +1 0.39213060 +1 9.59945225 +1
H -3.66118170 +1 -1.06792420 +1 9.14104565 +1
C -3.24991066 +1 -3.28479191 +1 7.08228209 +1
N -6.17179152 +1 -0.30482930 +1 8.94579124 +1
N -3.02925011 +1 -4.59866047 +1 6.46181914 +1
N -4.48134525 +1 -2.69604779 +1 6.91826903 +1
Ag -1.39170476 +1 -3.73981640 +1 3.07300543 +1
O -6.03039213 +1 -1.53352389 +1 8.77190170 +1
O -4.02963832 +1 -5.32635175 +1 6.44357083 +1
H -5.29139244 +1 -3.30021970 +1 7.00603624 +1
H -4.64079558 +1 -1.79685585 +1 7.34895687 +1
Ag 2.68757707 +1 -0.79229811 +1 5.55758119 +1
O 0.35533449 +1 -1.25537146 +1 5.63231124 +1
O -1.65569835 +1 3.32965410 +1 7.20769187 +1
N 1.22918224 +1 -0.28662218 +1 5.76767032 +1
N -1.86714072 +1 4.46374002 +1 7.72110908 +1
N -0.32242299 +1 0.86567623 +1 7.34403545 +1
C 0.91209554 +1 0.64139078 +1 6.83727672 +1
H -1.09288045 +1 0.29036093 +1 7.02705676 +1
H -0.57051846 +1 1.80865944 +1 7.60712243 +1
C -0.72349203 +1 5.02910509 +1 8.36271318 +1
N 2.01368584 +1 1.59339793 +1 7.02392466 +1
N -1.03803505 +1 6.29315033 +1 9.03250332 +1
N 0.54589746 +1 4.78815745 +1 7.91548079 +1
Ag 3.53138162 +1 1.15855775 +1 6.87623316 +1
O 1.81816685 +1 2.39993466 +1 7.97010573 +1
O -0.11871718 +1 6.73949998 +1 9.73176545 +1
H 1.32026647 +1 5.06105744 +1 8.50340499 +1
H 0.71413885 +1 3.91654971 +1 7.43182886 +1
Tv -9.42304859 +1 -11.55098949 +1 -4.65094404 +1
Tv 1.01279989 +1 -7.55440878 +1 15.06649101 +1
Tv 6.03763880 +1 -5.57333245 +1 -2.55568183 +1