SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 22:06:32 2021 No. of days remaining = 365 Empirical Formula: H36 O36 Na36 = 108 atoms MERS=(3,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodium hydroxide (NaOH) h=-101.8 hr=nist GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -3281.65792 KCAL/MOL = -13730.45674 KJ/MOL H.o.F. per unit cell = -91.15716 KCAL, for 36 unit cells, unit cell = H1 O1 Na1 TOTAL ENERGY = -11434.51908 EV ELECTRONIC ENERGY = -19062529.99080 EV CORE-CORE REPULSION = 19051095.47172 EV VOLUME OF UNIT CELL = 155.445 CUBIC ANGSTROMS DENSITY = 1.709 GRAMS/CC A = 3.504 ANGSTROMS B = 3.420 ANGSTROMS C = 13.051 ANGSTROMS ALPHA = 83.735 DEGREES BETA = 88.928 DEGREES GAMMA = 90.251 DEGREES VOLUME OF CLUSTER = 1399.00149 ANGSTROMS**3 = 842.498 CM**3/MOLE GRADIENT NORM = 22.69221 = 2.18356 PER ATOM NO. OF FILLED LEVELS = 144 IONIZATION POTENTIAL = 11.587050 EV HOMO LUMO ENERGIES (EV) = -11.587 2.696 MOLECULAR WEIGHT = 1439.8945 Pressure required to constrain translation vectors Tv( 109) Pressure: 0.03 GPa Tv( 110) Pressure: -0.02 GPa Tv( 111) Pressure: 0.10 GPa SCF CALCULATIONS = 25 WALL-CLOCK TIME = 3 MINUTES AND 47.859 SECONDS COMPUTATION TIME = 3 MINUTES AND 44.055 SECONDS FINAL GEOMETRY OBTAINED MERS=(3,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodium hydroxide (NaOH) h=-101.8 hr=nist Na 0.08839813 +1 0.05828467 +1 0.16859408 +1 Na -4.89877828 +1 0.75419708 +1 -6.25447652 +1 O -6.97101550 +1 0.15265626 +1 -4.85340900 +1 O -3.22110908 +1 0.95193489 +1 -4.42172822 +1 H -7.56463673 +1 0.21833940 +1 -5.55013354 +1 H -2.50261008 +1 0.98658390 +1 -3.84842454 +1 Na -5.21290453 +1 0.41439910 +1 -3.10654244 +1 Na -3.01827826 +1 -0.66870477 +1 0.42024579 +1 O -1.23814244 +1 -0.44399815 +1 2.14246830 +1 O -1.64676480 +1 -0.22369649 +1 -1.56519030 +1 H -0.63543278 +1 -0.49605285 +1 2.83401726 +1 H -2.24577519 +1 -0.16210598 +1 -2.26471352 +1 Na 2.31172608 +1 -1.79674111 +1 -1.79896537 +1 Na -2.69101729 +1 -1.06765327 +1 -8.20489582 +1 O -4.68626831 +1 -1.62757230 +1 -6.88556079 +1 O -0.95737647 +1 -0.93102342 +1 -6.41064550 +1 H -5.34368284 +1 -1.73852243 +1 -7.52050604 +1 H -0.28690560 +1 -0.83158192 +1 -5.78752843 +1 Na -3.00753185 +1 -1.49102066 +1 -5.07886839 +1 Na -0.79464309 +1 -2.49146411 +1 -1.57017000 +1 O 0.97317621 +1 -2.30834094 +1 0.15500930 +1 O 0.56582245 +1 -2.10082143 +1 -3.53040765 +1 H 1.54441896 +1 -2.21751669 +1 0.86934767 +1 H -0.02626712 +1 -2.05368872 +1 -4.23451178 +1 Na 4.58323798 +1 -3.63450968 +1 -3.79085813 +1 Na -0.45108254 +1 -2.86656140 +1 -10.16910891 +1 O -2.42300877 +1 -3.36891230 +1 -8.90868249 +1 O 1.28113125 +1 -2.69911232 +1 -8.44055649 +1 H -3.08494879 +1 -3.52211670 +1 -9.52627196 +1 H 1.83401599 +1 -2.59521575 +1 -7.71354251 +1 Na -0.78761062 +1 -3.34391667 +1 -7.04862143 +1 Na 1.49022720 +1 -4.32730344 +1 -3.59949477 +1 O 3.16419253 +1 -4.21950004 +1 -1.79556596 +1 O 2.82979913 +1 -3.78640852 +1 -5.58224845 +1 H 3.82106614 +1 -4.07533639 +1 -1.16928200 +1 H 2.18755577 +1 -3.82512379 +1 -6.24397362 +1 Na 1.22891186 +1 2.96695143 +1 -1.24299690 +1 Na -3.81680877 +1 3.63550830 +1 -7.61313945 +1 O -5.74982700 +1 3.03415865 +1 -6.23266752 +1 O -2.09894398 +1 3.91176552 +1 -5.82335715 +1 H -6.43878298 +1 3.01951010 +1 -6.84272398 +1 H -1.39525819 +1 3.93871248 +1 -5.23016447 +1 Na -4.04604622 +1 3.28757684 +1 -4.43517356 +1 Na -1.86139785 +1 2.27059736 +1 -0.95281758 +1 O -0.08415502 +1 2.48235711 +1 0.76234968 +1 O -0.52403638 +1 2.69014132 +1 -2.95744583 +1 H 0.53491340 +1 2.49275755 +1 1.44230691 +1 H -1.11765076 +1 2.73741202 +1 -3.65918136 +1 Na 3.45489262 +1 1.12299337 +1 -3.21752744 +1 Na -1.57119743 +1 1.87991508 +1 -9.63599533 +1 O -3.56221723 +1 1.25793396 +1 -8.23313536 +1 O 0.09999315 +1 2.02120790 +1 -7.78325379 +1 H -4.13380831 +1 1.15964384 +1 -8.94683829 +1 H 0.78552348 +1 2.19681742 +1 -7.18988129 +1 Na -1.82922468 +1 1.43102601 +1 -6.47692931 +1 Na 0.36721937 +1 0.42151107 +1 -2.93452976 +1 O 2.12451017 +1 0.61131932 +1 -1.22193879 +1 O 1.68040925 +1 0.83037114 +1 -4.90642389 +1 H 2.69872182 +1 0.71722210 +1 -0.51484975 +1 H 1.09850801 +1 0.86267717 +1 -5.61842895 +1 Na 5.68576039 +1 -0.72062824 +1 -5.14929265 +1 Na 0.67568781 +1 -0.00718531 +1 -11.61296312 +1 O -1.27018282 +1 -0.46948394 +1 -10.26786971 +1 O 2.33952551 +1 0.25794870 +1 -9.78065068 +1 H -1.95752442 +1 -0.64354240 +1 -10.85037944 +1 H 3.02854179 +1 0.27593619 +1 -9.17009504 +1 Na 0.36311616 +1 -0.35541291 +1 -8.43896490 +1 Na 2.60963820 +1 -1.41122576 +1 -4.89756065 +1 O 4.34889771 +1 -1.27037002 +1 -3.16280053 +1 O 3.95643284 +1 -0.89385540 +1 -6.97274829 +1 H 4.90515234 +1 -1.14315834 +1 -2.44212417 +1 H 3.29100197 +1 -0.96557446 +1 -7.60768245 +1 Na 2.37902631 +1 5.86710765 +1 -2.59666691 +1 Na -2.69040696 +1 6.64800725 +1 -8.95903262 +1 O -4.68441696 +1 5.95081375 +1 -7.66116325 +1 O -0.91466165 +1 6.74308728 +1 -7.24948120 +1 H -5.34607030 +1 5.92044930 +1 -8.29771280 +1 H -0.37503937 +1 6.85702817 +1 -6.51270729 +1 Na -2.98309842 +1 6.17355752 +1 -5.87155606 +1 Na -0.73521006 +1 5.16165116 +1 -2.34032842 +1 O 1.00744849 +1 5.41318689 +1 -0.61030463 +1 O 0.60954998 +1 5.61133296 +1 -4.32245455 +1 H 1.62503893 +1 5.38123030 +1 0.06853690 +1 H 0.02792398 +1 5.66147593 +1 -5.03545630 +1 Na 4.60346914 +1 4.04431077 +1 -4.58233913 +1 Na -0.43942289 +1 4.76791827 +1 -10.99350727 +1 O -2.40213398 +1 4.15184797 +1 -9.66465265 +1 O 1.30211391 +1 4.85824429 +1 -9.21104265 +1 H -3.09447272 +1 4.16573284 +1 -10.26499945 +1 H 1.85991622 +1 4.94969622 +1 -8.48241590 +1 Na -0.77353638 +1 4.38851733 +1 -7.87209743 +1 Na 1.49757459 +1 3.31608531 +1 -4.33658794 +1 O 3.21140431 +1 3.57259396 +1 -2.59379139 +1 O 2.84475738 +1 3.71513355 +1 -6.31018448 +1 H 3.82758847 +1 3.57061939 +1 -1.91305210 +1 H 2.28822511 +1 3.79382183 +1 -7.03768930 +1 Na 6.83923020 +1 2.18587384 +1 -6.54352221 +1 Na 1.80768101 +1 2.93017641 +1 -12.97778454 +1 O -0.16136884 +1 2.41344712 +1 -11.70995281 +1 O 3.55863797 +1 3.10432305 +1 -11.22411322 +1 H -0.83646830 +1 2.24861943 +1 -12.31274847 +1 H 4.14492139 +1 3.04940652 +1 -10.51662150 +1 Na 1.46536365 +1 2.51298965 +1 -9.85290162 +1 Na 3.75360723 +1 1.49581393 +1 -6.34668297 +1 O 5.41043445 +1 1.63741142 +1 -4.52314799 +1 O 5.11303271 +1 2.03723124 +1 -8.35951559 +1 H 6.07235063 +1 1.78247447 +1 -3.90234947 +1 H 4.45441954 +1 1.95989204 +1 -9.00042864 +1 Tv 6.68868457 +1 -5.49203017 +1 -5.96598131 +1 Tv 3.46775337 +1 8.74968562 +1 -4.08743732 +1 Tv 9.61802275 +1 1.88437050 +1 8.61807747 +1