SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 21:30:02 2021
No. of days remaining = 365
Empirical Formula: C36 N36 Na36 = 108 atoms
MERS=(3,2,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium cyanide (NaCN) (ICSD 77172)
h=-21.7 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1943.65868 KCAL/MOL = -8132.26794 KJ/MOL
H.o.F. per unit cell = -53.99052 KCAL, for 36 unit cells, unit cell = C1 N1 Na1
TOTAL ENERGY = -11479.08590 EV
ELECTRONIC ENERGY = -36255559.85895 EV
CORE-CORE REPULSION = 36244080.77305 EV
VOLUME OF UNIT CELL = 73.827 CUBIC ANGSTROMS
DENSITY = 2.205 GRAMS/CC
A = 4.305 ANGSTROMS
B = 4.892 ANGSTROMS
C = 3.509 ANGSTROMS
ALPHA = 89.706 DEGREES
BETA = 92.622 DEGREES
GAMMA = 89.779 DEGREES
VOLUME OF CLUSTER = 1328.88619 ANGSTROMS**3 = 800.273 CM**3/MOLE
GRADIENT NORM = 16.07447 = 1.54677 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 11.619059 EV
HOMO LUMO ENERGIES (EV) = -11.619 0.199
MOLECULAR WEIGHT = 1764.2689
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.24 GPa
Tv( 110) Pressure: 0.26 GPa
Tv( 111) Pressure: 0.37 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 4 MINUTES AND 21.625 SECONDS
COMPUTATION TIME = 4 MINUTES AND 16.537 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium cyanide (NaCN) (ICSD 77172)
h=-21.7 hr=nist
Na 0.63442784 +1 -0.24295986 +1 0.72022362 +1
Na -3.42216106 +1 -0.06201788 +1 0.10045105 +1
N -1.06324296 +1 -2.00454492 +1 0.94969697 +1
N -1.71694937 +1 1.68810026 +1 -0.12993068 +1
C -1.45058813 +1 -1.93528260 +1 -0.16496720 +1
C -1.33383121 +1 1.62094090 +1 0.98632339 +1
Na 3.26207972 +1 -1.86888400 +1 3.71193106 +1
Na -0.78464645 +1 -1.71385517 +1 3.08963406 +1
N 1.56234539 +1 -3.63052917 +1 3.93803535 +1
N 0.91481593 +1 0.04647548 +1 2.86174715 +1
C 1.18355562 +1 -3.57048933 +1 2.81990738 +1
C 1.29132732 +1 -0.01376191 +1 3.98056313 +1
Na 5.89000701 +1 -3.52506233 +1 6.69747178 +1
Na 1.84095182 +1 -3.34147034 +1 6.07905231 +1
N 4.18775092 +1 -5.28257601 +1 6.92620598 +1
N 3.54232160 +1 -1.58190627 +1 5.85166430 +1
C 3.80395162 +1 -5.21288506 +1 5.81028161 +1
C 3.91920098 +1 -1.64699525 +1 6.97009790 +1
Na 3.91171578 +1 3.27441621 +1 -0.18989111 +1
Na -0.12445458 +1 3.43430090 +1 -0.81569471 +1
N 2.23164432 +1 1.50144272 +1 0.03289441 +1
N 1.56079463 +1 5.20953208 +1 -1.04124525 +1
C 1.85576076 +1 1.56348918 +1 -1.08590925 +1
C 1.94931466 +1 5.13973907 +1 0.07305468 +1
Na 6.53722255 +1 1.64742354 +1 2.80171680 +1
Na 2.51198729 +1 1.78492291 +1 2.17332554 +1
N 4.85851079 +1 -0.12632062 +1 3.02119812 +1
N 4.19120974 +1 3.56696448 +1 1.95084283 +1
C 4.48899544 +1 -0.07297525 +1 1.89974057 +1
C 4.57256600 +1 3.50611297 +1 3.06818360 +1
Na 9.16758020 +1 -0.01029162 +1 5.78677204 +1
Na 5.14012838 +1 0.15754676 +1 5.16356823 +1
N 7.48263751 +1 -1.77783222 +1 6.00994813 +1
N 6.81603614 +1 1.93894313 +1 4.94082711 +1
C 7.10978456 +1 -1.71484800 +1 4.89006660 +1
C 7.19934199 +1 1.87168322 +1 6.05709501 +1
Na 2.06160616 +1 -2.18714228 +1 -1.82962912 +1
Na -1.99559856 +1 -2.00800867 +1 -2.44625440 +1
N 0.36395862 +1 -3.94865265 +1 -1.60008164 +1
N -0.28798409 +1 -0.25668293 +1 -2.67571508 +1
C -0.02318438 +1 -3.88240222 +1 -2.71522595 +1
C 0.09401452 +1 -0.32167777 +1 -1.55904369 +1
Na 4.68393327 +1 -3.81409559 +1 1.15898640 +1
Na 0.64155209 +1 -3.65899988 +1 0.54088892 +1
N 2.98684015 +1 -5.57726079 +1 1.38653018 +1
N 2.34264448 +1 -1.89921149 +1 0.31406444 +1
C 2.60783857 +1 -5.51910416 +1 0.26826369 +1
C 2.71797964 +1 -1.95581029 +1 1.43339318 +1
Na 7.31757080 +1 -5.46631497 +1 4.14854663 +1
Na 3.26324257 +1 -5.29027851 +1 3.52771615 +1
N 5.61680983 +1 -7.22552108 +1 4.37816744 +1
N 4.96726772 +1 -3.53092973 +1 3.30046431 +1
C 5.23214796 +1 -7.15580510 +1 3.26230200 +1
C 5.34300998 +1 -3.59485001 +1 4.41918809 +1
Na 5.33889765 +1 1.33085090 +1 -2.73977320 +1
Na 1.30263840 +1 1.48920641 +1 -3.36273643 +1
N 3.65994895 +1 -0.44283389 +1 -2.51733760 +1
N 2.98634550 +1 3.26443845 +1 -3.58760227 +1
C 3.28414053 +1 -0.38290032 +1 -3.63643775 +1
C 3.37312047 +1 3.19736850 +1 -2.47250244 +1
Na 7.95967778 +1 -0.29795032 +1 0.24804454 +1
Na 3.93855627 +1 -0.16080336 +1 -0.37571731 +1
N 6.28267324 +1 -2.07521725 +1 0.46959496 +1
N 5.61732028 +1 1.62048105 +1 -0.59655300 +1
C 5.91232856 +1 -2.02372240 +1 -0.65184768 +1
C 5.99785897 +1 1.56303783 +1 0.52109955 +1
Na 10.59482412 +1 -1.95168100 +1 3.23707724 +1
Na 6.56211562 +1 -1.79127107 +1 2.61145878 +1
N 8.91135945 +1 -3.72202225 +1 3.46146984 +1
N 8.24194455 +1 -0.01087046 +1 2.38946920 +1
C 8.53735550 +1 -3.65901097 +1 2.34183134 +1
C 8.62200547 +1 -0.07696980 +1 3.50675900 +1
Na 3.48048210 +1 -4.13077289 +1 -4.38390609 +1
Na -0.57123846 +1 -3.95130253 +1 -4.99967222 +1
N 1.78120625 +1 -5.89092799 +1 -4.15575193 +1
N 1.13592843 +1 -2.20257277 +1 -5.22684790 +1
C 1.39373715 +1 -5.82312702 +1 -5.27059435 +1
C 1.51533973 +1 -2.26447458 +1 -4.10913182 +1
Na 6.10486132 +1 -5.75816138 +1 -1.39096792 +1
Na 2.06527608 +1 -5.60429033 +1 -2.01409892 +1
N 4.40465841 +1 -7.51905639 +1 -1.16529974 +1
N 3.76526117 +1 -3.84432149 +1 -2.23958391 +1
C 4.02431469 +1 -7.46079441 +1 -2.28298554 +1
C 4.14069711 +1 -3.90010617 +1 -1.12008175 +1
Na 8.73712968 +1 -7.41065359 +1 1.59875665 +1
Na 4.69032763 +1 -7.23333127 +1 0.97602260 +1
N 7.03183919 +1 -9.16818632 +1 1.82510368 +1
N 6.39050850 +1 -5.47491063 +1 0.75059511 +1
C 6.64824570 +1 -9.09879597 +1 0.70910981 +1
C 6.76693629 +1 -5.53583022 +1 1.86942408 +1
Na 6.75821544 +1 -0.61412432 +1 -5.29419872 +1
Na 2.72803302 +1 -0.45482940 +1 -5.91480590 +1
N 5.07479057 +1 -2.38593193 +1 -5.07405383 +1
N 4.41207010 +1 1.31889346 +1 -6.13849261 +1
C 4.69871430 +1 -2.32565503 +1 -6.19289142 +1
C 4.79757424 +1 1.25530758 +1 -5.02267408 +1
Na 9.38044365 +1 -2.24174670 +1 -2.30101332 +1
Na 5.36195114 +1 -2.10560172 +1 -2.93132661 +1
N 7.70146255 +1 -4.01520743 +1 -2.08273255 +1
N 7.04007250 +1 -0.32709188 +1 -3.15016773 +1
C 7.33068611 +1 -3.96329354 +1 -3.20372812 +1
C 7.42056959 +1 -0.38332337 +1 -2.03240806 +1
Na 12.01565625 +1 -3.89721540 +1 0.68777012 +1
Na 7.98889438 +1 -3.73397007 +1 0.06046792 +1
N 10.32844036 +1 -5.66268324 +1 0.90893062 +1
N 9.66650102 +1 -1.95281858 +1 -0.16010836 +1
C 9.95529136 +1 -5.59917679 +1 -0.21077604 +1
C 10.04916249 +1 -2.01599321 +1 0.95657186 +1
Tv 7.88370639 +1 -4.92769524 +1 8.96591428 +1
Tv 6.53252596 +1 7.05342734 +1 -1.81316137 +1
Tv 4.26295639 +1 -5.84023442 +1 -7.65213045 +1