Gaussian 16 GINC-O0788 OSASU81 Checking optimization ES64L-G16RevA.03 13-Jun-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 47 47 474 (5D, 7F) def2TZVP 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] C1[X(C8H17N3O)] RM06L def2TZVP FOpt #popt=(cartesian,maxcycle=350) iop(1/152=350) freq scrf=(smd,solvent=ethanol) def2tzvp m06l 154.1051 0 1 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;2;6;15;10;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:29nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3875,-.9587,.0629;-2.5484,.0448,.3687;-3.2911,1.1657,.1205;-4.5374,.7784,-.3179;-2.8891,2.1581,.272;-4.6025,-.5878,-.3562;-5.3796,1.3943,-.6034;-3.0923,-1.9975,.1536;-.9135,-.1605,.7516;.0715,-.332,.8911;.5608,-.8611,-.3116;2.043,-1.0971,-.2581;.1227,-1.8453,-.5332;.3066,-.2241,-1.1686;2.9161,.1372,-.0841;2.3136,-1.7597,.5631;2.3634,-1.5548,-1.1925;4.3184,-.2555,-.4114;2.8807,.6302,1.3265;2.4923,1.234,-.9991;4.6033,-1.0881,.2255;4.9695,.5945,-.2295;4.3666,-.5486,-1.4559;3.5552,1.4784,1.406;3.2103,-.1719,1.9806;1.8656,.9202,1.5701;1.5137,1.5939,-.6978;2.462,.8539,-2.0162;3.2179,2.0388,-.9231; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.31220633/Gau-25426.inp" -scrdir="/tmp/slurmtmp.31220633/" nprocshared=28 mem=110GB chk=run.chk #p opt=(cartesian,maxcycle=350) iop(1/152=350) freq scrf=(smd,solvent= 1/6=350,10=7,18=10,26=3,38=1,152=350/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/7=1,29=1/1,2,3,16 1/6=350,10=7,18=10,26=3,152=350/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7/7=1/1,2,3,16 1/6=350,18=10,26=3,152=350/3(-5) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1,12=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 534 A 474 A 748 534 714.1283274921 29 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 15 out of a maximum of 350 All quantities printed in internal units (Hartrees-Bohrs-Radians) |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000015 0.001751 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.740386e-07 Optimization completed. -- Stationary point found. 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.343404 0.000000 2.127336 1.367349 0.000000 2.117719 2.228452 1.376775 0.000000 3.163268 2.142720 1.081384 2.229023 0.000000 1.337656 2.268300 2.240924 1.368299 3.297011 0.000000 3.154206 3.283618 2.222184 1.081729 2.748147 2.143349 0.000000 1.083746 2.124460 3.169608 3.164832 4.162227 2.127809 4.160418 0.000000 2.689281 1.691619 2.794680 3.893383 3.083640 3.875384 4.919335 2.911990 0.000000 3.611555 2.697861 3.760847 4.892525 3.917741 4.844300 5.910004 3.650721 1.009477 0.000000 3.967202 3.309118 4.373972 5.355346 4.621423 5.170698 6.360842 3.853994 1.948041 1.402088 0.000000 5.441743 4.772580 5.806587 6.842755 5.933200 6.665711 7.837205 5.229921 3.261557 2.406849 1.501852 0.000000 3.669160 3.394174 4.598613 5.352256 5.074047 4.892834 6.385542 3.291097 2.358614 2.078786 1.099856 2.079204 0.000000 3.962635 3.253655 4.066518 5.019286 4.238180 4.989153 5.938996 4.055383 2.275931 2.075813 1.097606 2.146213 1.750953 0.000000 6.399834 5.483964 6.295176 7.484722 6.157204 7.558372 8.406488 6.380819 3.931018 3.043500 2.568230 1.521854 3.454711 2.848852 0.000000 5.778819 5.189698 6.337740 7.359020 6.519353 7.074684 8.396106 5.426681 3.606559 2.678259 2.155271 1.089360 2.451453 3.063513 2.092849 0.000000 5.916457 5.396465 6.410842 7.336938 6.596910 7.082278 8.306574 5.636796 4.057345 3.330103 2.122906 1.088689 2.353712 2.449901 2.096852 1.768262 0.000000 7.752444 6.917454 7.759346 8.916480 7.631538 8.927266 9.839229 7.633687 5.360454 4.442808 3.807420 2.430904 4.488477 4.082749 1.492566 2.689145 2.473931 0.000000 6.588799 5.543928 6.311340 7.599699 6.061129 7.766203 8.517152 6.630124 3.918151 3.001218 3.207776 2.489314 4.146543 3.685305 1.494770 2.572190 3.374563 2.423191 0.000000 6.364581 5.356618 5.891186 7.077357 5.606154 7.353156 7.883499 6.554386 4.075446 3.447524 2.931369 2.487003 3.913357 2.632881 1.489920 3.381550 2.798522 2.428720 2.433918 0.000000 7.993480 7.242224 8.210472 9.345136 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5.779070 4.657586 5.362267 6.677145 5.081828 6.915321 7.579102 5.924645 3.092163 2.290876 2.901179 2.728319 3.887182 3.352688 2.110284 2.897716 3.742452 3.365258 1.083451 2.663114 3.651863 3.602595 4.191604 1.786907 1.780276 0.000000 5.578181 4.476306 4.892753 6.117642 4.543471 6.502662 6.896842 5.902454 3.327173 2.883318 2.661640 2.777647 3.713527 2.232450 2.113182 3.671066 3.298722 3.371779 2.625906 1.085373 4.194175 3.627766 3.647543 2.933778 3.629119 2.391913 0.000000 6.467180 5.607663 6.144968 7.202890 5.964106 7.398729 7.986148 6.609787 4.481512 3.946285 3.075947 2.659532 3.867465 2.554638 2.110229 3.675082 2.547607 2.693086 3.376329 1.086287 3.658112 3.089875 2.430800 3.646504 4.193710 3.636241 1.784722 0.000000 7.320426 6.236553 6.649726 7.880387 6.223985 8.269200 8.627588 7.567738 4.970936 4.337251 3.980413 3.414190 4.981840 3.695489 2.100282 4.177948 3.703647 2.595520 2.675538 1.086264 3.607726 2.373843 2.880641 2.419198 3.649479 3.048942 1.775691 1.780588 0.000000 C8H17N3O 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2.222188 1.081730 2.748141 2.143344 0.000000 1.083745 2.124448 3.169595 3.164830 4.162217 2.127814 4.160414 0.000000 2.689082 1.691183 2.794115 3.892899 3.083032 3.875072 4.918822 2.912013 0.000000 3.611266 2.697403 3.760294 4.892030 3.917148 4.843939 5.909483 3.650600 1.009460 0.000000 3.966523 3.308639 4.373697 5.354920 4.621408 5.170074 6.360461 3.853155 1.948023 1.402097 0.000000 5.441145 4.772094 5.806218 6.842284 5.933014 6.665124 7.836757 5.229233 3.261536 2.406861 1.501851 0.000000 3.668544 3.393809 4.598542 5.352063 5.074222 4.892373 6.385429 3.290146 2.358688 2.078798 1.099854 2.079226 0.000000 3.961586 3.253109 4.066326 5.018720 4.238526 4.988155 5.938510 4.054046 2.275805 2.075795 1.097602 2.146199 1.750952 0.000000 6.399112 5.483330 6.294544 7.483963 6.156726 7.557570 8.405704 6.380104 3.930815 3.043387 2.568202 1.521859 3.454716 2.848853 0.000000 5.778532 5.189336 6.337396 7.358703 6.519025 7.074404 8.395792 5.426423 3.606670 2.678357 2.155287 1.089359 2.451451 3.063512 2.092850 0.000000 5.915722 5.395986 6.410588 7.336503 6.596958 7.081586 8.306194 5.635835 4.057326 3.330116 2.122904 1.088688 2.353793 2.449839 2.096863 1.768264 0.000000 7.751704 6.916819 7.758672 8.915650 7.631010 8.926405 9.838346 7.632969 5.360342 4.442832 3.807360 2.430926 4.488482 4.082522 1.492567 2.689407 2.473780 0.000000 6.588717 5.543789 6.311079 7.599427 6.060828 7.766030 8.516825 6.630136 3.918362 3.001442 3.207988 2.489296 4.146643 3.685688 1.494766 2.571966 3.374495 2.423183 0.000000 6.363165 5.355409 5.890001 7.075928 5.605278 7.351609 7.882046 6.552969 4.074622 3.446889 2.931116 2.487014 3.913253 2.632701 1.489920 3.381520 2.798776 2.428722 2.433917 0.000000 7.993155 7.241916 8.210100 9.344687 8.165171 9.237269 10.319744 7.749242 5.619118 4.642696 4.084392 2.605573 4.607107 4.598911 2.107984 2.410228 2.691412 1.086238 2.670587 3.368652 0.000000 8.504311 7.560897 8.286910 9.508136 8.027611 9.644591 10.385638 8.476191 6.011620 5.109183 4.643410 3.380310 5.434692 4.826206 2.108680 3.636636 3.512471 1.085984 2.604855 2.671628 1.780990 0.000000 7.911009 7.175358 8.003184 9.072941 7.933944 9.035160 9.973367 7.765870 5.735864 4.899212 3.986242 2.671172 4.532505 4.082638 2.110957 3.124195 2.257098 1.085926 3.367423 2.626690 1.781597 1.781563 0.000000 7.479310 6.354536 6.972459 8.303222 6.577951 8.597397 9.157733 7.605120 4.804499 3.959679 4.170231 3.418935 5.156554 4.481343 2.104229 3.568750 4.168039 2.625252 1.086516 2.640793 3.013142 2.335929 3.599690 0.000000 6.916221 5.984234 6.893456 8.137395 6.749144 8.165756 9.106022 6.811922 4.303745 3.327069 3.571004 2.688976 4.319146 4.284317 2.108364 2.309447 3.563287 2.637485 1.086218 3.372055 2.420742 2.926791 3.645332 1.781140 0.000000 5.779091 4.657547 5.362130 6.677019 5.081639 6.915280 7.578939 5.924733 3.092356 2.290984 2.901421 2.728254 3.887245 3.353304 2.110279 2.897282 3.742442 3.365251 1.083449 2.663150 3.651834 3.602594 4.191598 1.786905 1.780276 0.000000 5.576724 4.475017 4.891513 6.116197 4.542555 6.501105 6.895405 5.901012 3.326125 2.882446 2.661409 2.777637 3.713415 2.232563 2.113175 3.670886 3.299017 3.371776 2.625902 1.085372 4.194169 3.627758 3.647537 2.933724 3.629132 2.391953 0.000000 6.465352 5.606181 6.143579 7.201148 5.963167 7.396755 7.984395 6.607895 4.480517 3.945558 3.075546 2.659568 3.867301 2.554075 2.110238 3.675177 2.547970 2.693095 3.376333 1.086287 3.658121 3.089879 2.430805 3.646482 4.193715 3.636272 1.784723 0.000000 7.319032 6.235354 6.648450 7.878852 6.222958 8.267610 8.625978 7.566394 4.970143 4.336677 3.980202 3.414197 4.981749 3.695338 2.100278 4.177934 3.703841 2.595519 2.675526 1.086263 3.607723 2.373837 2.880636 2.419154 3.649446 3.048986 1.775692 1.780587 0.000000 C8H17N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;2;6;15;10;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:29nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3871,-.9587,.0627;-2.548,.0448,.3688;-3.2908,1.1657,.1206;-4.537,.7784,-.3181;-2.8889,2.158,.2724;-4.602,-.5879,-.3565;-5.3791,1.3943,-.6037;-3.0919,-1.9975,.1534;-.9135,-.16,.7519;.0714,-.3315,.8914;.5606,-.8616,-.3108;2.0429,-1.0974,-.2573;.1226,-1.846,-.5315;.3063,-.2253,-1.1683;2.9158,.1372,-.0843;2.3137,-1.7593,.5644;2.3633,-1.5557,-1.1914;4.3181,-.2553,-.412;2.881,.6309,1.3262;2.4913,1.2335,-.9995;4.6034,-1.0875,.2251;4.969,.5949,-.2308;4.3659,-.5488,-1.4564;3.5552,1.4792,1.405;3.2111,-.1709,1.9805;1.8659,.9206,1.5702;1.5128,1.5933,-.6979;2.4606,.853,-2.0165;3.2168,2.0385,-.9242; 2.5735546 0.2945707 0.2869996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 528 528 529 529 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 29 MxSgA2= 29. 1 1.08591808e+01 6.19675071e-01 -8.35297557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 -0.000010092 0.000012862 -0.000022217 -0.000008693 0.000034550 -0.000008188 0.000007785 -0.000018239 0.000007148 0.000019452 0.000001175 0.000009269 0.000004610 0.000004754 0.000015213 -0.000018015 -0.000020370 -0.000015362 0.000005593 0.000001424 0.000006885 -0.000001230 0.000002568 -0.000020142 0.000014420 -0.000012836 -0.000001837 -0.000009825 0.000003831 -0.000007314 -0.000006682 0.000011607 0.000011789 0.000002019 -0.000012046 -0.000014915 0.000007419 -0.000006715 -0.000010708 0.000005892 0.000010161 -0.000014043 -0.000000468 0.000003425 0.000009626 0.000000062 0.000000437 -0.000011123 0.000002866 0.000013215 0.000003895 -0.000003257 0.000011143 -0.000011359 -0.000011225 -0.000027025 -0.000002821 0.000027025 -0.000000616 0.000016964 0.000002035 -0.000016321 0.000002173 -0.000003549 0.000007012 0.000005856 -0.000000414 0.000005587 -0.000008752 0.000003330 -0.000001345 0.000011616 0.000005789 -0.000009508 -0.000004640 -0.000004703 -0.000012380 0.000018753 -0.000032234 0.000006499 0.000027756 -0.000000028 0.000004337 -0.000006282 0.000002116 0.000002813 0.000012761 0.000034550 0.000011982 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -554.659011809719 -554.659011809740 -0.000000000021 -554.659011809768 -0.000000000028 -554.659011810 3 5.522490847788e+02 -2.719881192151e+03 8.988209201643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763359867 LenY= 14763074177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT40144S 2024-06-13T02:02:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H 0.341062 -0.733006 -0.017417 -0.003526 0.079951 -0.752132 0.082638 0.088780 0.398746 -0.677938 0.096094 -0.007775 0.055891 0.072507 0.106398 0.111192 0.109233 -0.139599 -0.166378 -0.186646 0.125555 0.121021 0.124499 0.116853 0.123475 0.135877 0.133673 0.134569 0.126405 -0.00000 -18.94137 -14.30391 -14.12922 -14.12175 -10.09873 -10.09483 -10.09220 -10.09148 -10.08686 -10.04613 -10.02559 -10.02347 -0.98672 -0.97150 -0.91561 -0.77126 -0.73627 -0.70743 -0.70357 -0.65373 -0.62645 -0.56475 -0.50561 -0.49806 -0.49251 -0.48788 -0.47408 -0.46580 -0.42997 -0.41086 -0.40077 -0.38753 -0.37490 -0.36365 -0.36231 -0.36084 -0.35521 -0.35382 -0.35160 -0.34420 -0.32558 -0.30255 -0.24264 -0.22866 -0.21452 -0.20736 -0.17411 0.02767 0.04662 0.05415 0.05789 0.06554 0.07119 0.07401 0.07464 0.08753 0.09201 0.10692 0.11133 0.11321 0.11699 0.12219 0.12498 0.13357 0.13631 0.13993 0.15079 0.15396 0.16004 0.16206 0.16856 0.18744 0.19247 0.19806 0.21153 0.23372 0.23798 0.24556 0.25384 0.25996 0.26082 0.27133 0.27582 0.28016 0.28320 0.28983 0.29432 0.30359 0.31008 0.32046 0.33543 0.33820 0.34422 0.34696 0.35989 0.36531 0.37713 0.38161 0.38878 0.39530 0.40148 0.40531 0.41237 0.41571 0.41818 0.42323 0.43005 0.43365 0.43667 0.44044 0.44261 0.44736 0.45563 0.46062 0.46898 0.47883 0.47928 0.48648 0.49269 0.49887 0.51009 0.51323 0.52396 0.53805 0.54861 0.56224 0.57726 0.59229 0.60497 0.61643 0.61972 0.64069 0.65087 0.65369 0.67216 0.68448 0.68943 0.70468 0.71203 0.71650 0.75173 0.75766 0.76537 0.79160 0.81253 0.83464 0.83995 0.84459 0.85710 0.86732 0.87107 0.88176 0.88264 0.88868 0.89911 0.92439 0.93025 0.96298 0.97886 0.98076 1.00216 1.00726 1.03427 1.04462 1.05662 1.06027 1.06730 1.09819 1.12325 1.13166 1.13751 1.15110 1.15504 1.16935 1.18040 1.19297 1.21655 1.22522 1.25142 1.26539 1.29824 1.32316 1.36536 1.38001 1.38757 1.40119 1.41216 1.41450 1.42249 1.42773 1.43464 1.45665 1.46469 1.48422 1.49941 1.50507 1.51059 1.51547 1.52555 1.53080 1.55159 1.55331 1.55575 1.56033 1.56999 1.57803 1.58481 1.59113 1.59583 1.60822 1.61044 1.61917 1.62789 1.63598 1.67984 1.68269 1.69134 1.69369 1.71980 1.72696 1.73432 1.75309 1.77174 1.79476 1.79962 1.82864 1.84854 1.85535 1.88880 1.89597 1.91772 1.91871 1.93179 1.93894 1.97048 1.99954 2.01229 2.02921 2.03737 2.05500 2.07701 2.08959 2.11163 2.11831 2.12634 2.13768 2.14239 2.16197 2.19481 2.22745 2.23081 2.24324 2.25221 2.26019 2.27065 2.29014 2.29216 2.29764 2.30778 2.32764 2.34760 2.35043 2.36483 2.37335 2.39096 2.40493 2.41992 2.42579 2.44140 2.44968 2.45627 2.46659 2.47714 2.49775 2.49984 2.51701 2.53364 2.53989 2.54729 2.56266 2.59810 2.60233 2.60572 2.61690 2.63718 2.65126 2.65771 2.66105 2.66919 2.67747 2.68736 2.71255 2.71934 2.72682 2.76289 2.78197 2.78688 2.80909 2.81655 2.84197 2.85223 2.86161 2.86576 2.87921 2.88861 2.91030 2.92187 2.93204 2.93780 2.94639 2.96630 2.97741 2.98373 2.99354 3.02294 3.03499 3.04022 3.04855 3.06323 3.09546 3.10013 3.11511 3.11899 3.12965 3.14074 3.14361 3.15115 3.17427 3.19776 3.21264 3.22356 3.24190 3.24718 3.26035 3.27511 3.28684 3.30819 3.31540 3.32405 3.33765 3.34245 3.35289 3.38206 3.39159 3.39979 3.42116 3.42964 3.44582 3.45343 3.47281 3.48394 3.48958 3.49310 3.49844 3.51288 3.52684 3.53744 3.54381 3.54996 3.55507 3.58092 3.58871 3.59179 3.59443 3.60465 3.65139 3.66552 3.67114 3.69090 3.69289 3.72393 3.73420 3.74826 3.77238 3.80465 3.83097 3.84515 3.84921 3.88700 3.90219 3.91617 3.92387 3.95848 3.99111 4.03975 4.05766 4.09437 4.13298 4.15749 4.17545 4.18518 4.19880 4.21998 4.23646 4.24032 4.25107 4.28409 4.32040 4.33135 4.33908 4.35351 4.36014 4.40840 4.41792 4.43665 4.45774 4.48546 4.50906 4.54051 4.61992 4.63141 4.66479 4.68981 4.78511 4.80065 4.86979 4.91265 4.93359 4.95622 4.98135 5.09263 5.20721 5.22995 5.23797 5.26993 5.30096 5.31980 5.32671 5.33579 5.34446 5.35962 5.36599 5.38471 5.39504 5.40423 5.42944 5.44893 5.45980 5.50592 5.54385 5.55166 5.57219 5.60508 5.65158 5.68847 5.73582 5.76727 5.78273 5.84187 5.91869 5.93982 5.96725 6.04929 6.06169 6.12213 6.21636 6.60591 6.65730 6.89119 6.92785 7.21032 7.45435 22.49033 22.52021 22.52461 22.54435 22.59099 22.62572 22.92883 22.94670 32.35891 32.54595 32.69736 44.14176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H 0.341056 -0.732990 -0.017394 -0.003536 0.079959 -0.752127 0.082642 0.088792 0.398773 -0.677985 0.096091 -0.007775 0.055899 0.072511 0.106385 0.111185 0.109226 -0.139599 -0.166377 -0.186663 0.125555 0.121019 0.124498 0.116853 0.123470 0.135884 0.133662 0.134580 0.126406 -0.00000 1.08574228e+01 6.19254509e-01 -8.35273471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 27.5968 1.5740 -2.1231 27.7231 -93.2052 -68.5443 -74.5685 -5.3431 -5.3240 -0.1923 -14.4325 10.2283 4.2042 -5.3431 -5.3240 -0.1923 507.7113 0.7738 -1.5928 36.8145 47.1263 12.0850 42.9645 1.4963 0.4048 6.1556 -5276.2934 -407.1184 -282.1310 -213.7990 -103.3321 8.4395 -3.2636 -14.5925 1.4936 -804.0989 -801.7722 -120.2784 -33.3620 -6.9018 1.8941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -554.6590118 6.512E-9 1.529E-5 -10.7298467,7.6048072,3.1250396,-3.9704038,-3.9608861,-0.1412962 C01 [X(C8H17N3O1)] 10.8574935 0.6193638 -0.8342732 -0.000003326 0.000007604 -0.000026425 -0.000048215 0.000049027 -0.000007685 0.000010620 -0.000014678 0.000004058 0.000017481 0.000000089 0.000012777 0.000007432 0.000004824 0.000011510 -0.000013484 -0.000021667 -0.000014018 0.000006466 0.000002155 0.000008772 -0.000002883 0.000001065 -0.000021796 -0.000017189 -0.000018436 -0.000003420 0.000052291 -0.000003800 -0.000008419 -0.000011443 0.000018905 0.000025973 0.000001560 -0.000011993 -0.000016691 0.000009574 -0.000008779 -0.000011088 0.000005689 0.000009493 -0.000017059 -0.000000790 0.000003766 0.000007896 -0.000000952 0.000000821 -0.000012732 0.000003485 0.000011786 0.000004546 -0.000004924 0.000013621 -0.000011688 -0.000011666 -0.000031146 -0.000001163 0.000028428 0.000000255 0.000015893 0.000002145 -0.000017002 0.000002479 -0.000002697 0.000006032 0.000006120 -0.000000020 0.000005324 -0.000008585 0.000003544 0.000000063 0.000011340 0.000006852 -0.000010836 -0.000005021 -0.000008312 -0.000011766 0.000018527 -0.000033371 0.000006690 0.000028797 0.000001066 0.000005308 -0.000006270 0.000002639 0.000003277 0.000013373 154.1051 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;2;6;15;10;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:29nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.387,-.9586,.062;-2.5479,.0447,.3686;-3.2907,1.1657,.1208;-4.5369,.7786,-.3182;-2.8888,2.158,.273;-4.6019,-.5876,-.3571;-5.379,1.3947,-.6036;-3.0919,-1.9975,.1523;-.9135,-.1603,.7517;.0714,-.3318,.8913;.5607,-.8615,-.3112;2.043,-1.0973,-.2577;.1227,-1.8458,-.5324;.3065,-.2248,-1.1684;2.9159,.1372,-.0841;2.3137,-1.7596,.5638;2.3634,-1.5553,-1.1919;4.3182,-.2552,-.4119;2.881,.6303,1.3266;2.4915,1.2339,-.9989;4.6034,-1.0877,.2249;4.9691,.5949,-.2303;4.3661,-.5483,-1.4564;3.5552,1.4786,1.4058;3.211,-.1718,1.9805;1.8659,.92,1.5706;1.5129,1.5936,-.6972;2.4609,.8538,-2.016;3.217,2.0388,-.9232; Gaussian 16 GINC-O0788 OSASU81 Checking optimization ES64L-G16RevA.03 81 C1[X(C8H17N3O)] RM06L def2TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;2;6;15;10;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:29nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.387,-.9586,.062;-2.5479,.0447,.3686;-3.2907,1.1657,.1208;-4.5369,.7786,-.3182;-2.8888,2.158,.273;-4.6019,-.5876,-.3571;-5.379,1.3947,-.6036;-3.0919,-1.9975,.1523;-.9135,-.1603,.7517;.0714,-.3318,.8913;.5607,-.8615,-.3112;2.043,-1.0973,-.2577;.1227,-1.8458,-.5324;.3065,-.2248,-1.1684;2.9159,.1372,-.0841;2.3137,-1.7596,.5638;2.3634,-1.5553,-1.1919;4.3182,-.2552,-.4119;2.881,.6303,1.3266;2.4915,1.2339,-.9989;4.6034,-1.0877,.2249;4.9691,.5949,-.2303;4.3661,-.5483,-1.4564;3.5552,1.4786,1.4058;3.211,-.1718,1.9805;1.8659,.92,1.5706;1.5129,1.5936,-.6972;2.4609,.8538,-2.016;3.217,2.0388,-.9232; Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00003 0.00009 0.00021 0.00030 0.00064 0.00194 0.00237 0.00313 0.00389 0.00411 0.00609 0.00888 0.01071 0.01418 0.01604 0.01694 0.02272 0.02811 0.03137 0.03803 0.04594 0.04967 0.05121 0.05560 0.06243 0.06474 0.06656 0.06703 0.06788 0.06908 0.07085 0.07480 0.07602 0.07748 0.08342 0.10395 0.10655 0.10690 0.10751 0.10929 0.12092 0.12789 0.13334 0.15148 0.16197 0.16849 0.19394 0.19873 0.20663 0.21966 0.22266 0.23765 0.26187 0.27580 0.34515 0.35961 0.42808 0.43040 0.49581 0.58141 0.59141 0.64311 0.67465 0.68177 0.69921 0.72544 0.75592 0.78748 0.81662 0.82328 0.85504 0.87249 0.90064 0.91912 0.92365 0.93304 0.94197 0.95346 1.01386 1.10642 1.24955 Angle between NR and scaled steps= 0.61 degrees. Angle between quadratic step and forces= 84.85 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000015 0.103403 0.031881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.031756e-06 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 534 A 474 A 474 748 534 47 47 714.1526025198 29 29 29 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.343407 0.000000 2.127327 1.367355 0.000000 2.117716 2.228464 1.376771 0.000000 3.163262 2.142728 1.081383 2.229010 0.000000 1.337654 2.268311 2.240919 1.368299 3.297003 0.000000 3.154200 3.283632 2.222188 1.081730 2.748141 2.143344 0.000000 1.083745 2.124448 3.169595 3.164830 4.162217 2.127814 4.160414 0.000000 2.689082 1.691183 2.794115 3.892899 3.083032 3.875072 4.918822 2.912013 0.000000 3.611266 2.697403 3.760294 4.892030 3.917148 4.843939 5.909483 3.650600 1.009460 0.000000 3.966523 3.308639 4.373697 5.354920 4.621408 5.170074 6.360461 3.853155 1.948023 1.402097 0.000000 5.441145 4.772094 5.806218 6.842284 5.933014 6.665124 7.836757 5.229233 3.261536 2.406861 1.501851 0.000000 3.668544 3.393809 4.598542 5.352063 5.074222 4.892373 6.385429 3.290146 2.358688 2.078798 1.099854 2.079226 0.000000 3.961586 3.253109 4.066326 5.018720 4.238526 4.988155 5.938510 4.054046 2.275805 2.075795 1.097602 2.146199 1.750952 0.000000 6.399112 5.483330 6.294544 7.483963 6.156726 7.557570 8.405704 6.380104 3.930815 3.043387 2.568202 1.521859 3.454716 2.848853 0.000000 5.778532 5.189336 6.337396 7.358703 6.519025 7.074404 8.395792 5.426423 3.606670 2.678357 2.155287 1.089359 2.451451 3.063512 2.092850 0.000000 5.915722 5.395986 6.410588 7.336503 6.596958 7.081586 8.306194 5.635835 4.057326 3.330116 2.122904 1.088688 2.353793 2.449839 2.096863 1.768264 0.000000 7.751704 6.916819 7.758672 8.915650 7.631010 8.926405 9.838346 7.632969 5.360342 4.442832 3.807360 2.430926 4.488482 4.082522 1.492567 2.689407 2.473780 0.000000 6.588717 5.543789 6.311079 7.599427 6.060828 7.766030 8.516825 6.630136 3.918362 3.001442 3.207988 2.489296 4.146643 3.685688 1.494766 2.571966 3.374495 2.423183 0.000000 6.363165 5.355409 5.890001 7.075928 5.605278 7.351609 7.882046 6.552969 4.074622 3.446889 2.931116 2.487014 3.913253 2.632701 1.489920 3.381520 2.798776 2.428722 2.433917 0.000000 7.993155 7.241916 8.210100 9.344687 8.165171 9.237269 10.319744 7.749242 5.619118 4.642696 4.084392 2.605573 4.607107 4.598911 2.107984 2.410228 2.691412 1.086238 2.670587 3.368652 0.000000 8.504311 7.560897 8.286910 9.508136 8.027611 9.644591 10.385638 8.476191 6.011620 5.109183 4.643410 3.380310 5.434692 4.826206 2.108680 3.636636 3.512471 1.085984 2.604855 2.671628 1.780990 0.000000 7.911009 7.175358 8.003184 9.072941 7.933944 9.035160 9.973367 7.765870 5.735864 4.899212 3.986242 2.671172 4.532505 4.082638 2.110957 3.124195 2.257098 1.085926 3.367423 2.626690 1.781597 1.781563 0.000000 7.479310 6.354536 6.972459 8.303222 6.577951 8.597397 9.157733 7.605120 4.804499 3.959679 4.170231 3.418935 5.156554 4.481343 2.104229 3.568750 4.168039 2.625252 1.086516 2.640793 3.013142 2.335929 3.599690 0.000000 6.916221 5.984234 6.893456 8.137395 6.749144 8.165756 9.106022 6.811922 4.303745 3.327069 3.571004 2.688976 4.319146 4.284317 2.108364 2.309447 3.563287 2.637485 1.086218 3.372055 2.420742 2.926791 3.645332 1.781140 0.000000 5.779091 4.657547 5.362130 6.677019 5.081639 6.915280 7.578939 5.924733 3.092356 2.290984 2.901421 2.728254 3.887245 3.353304 2.110279 2.897282 3.742442 3.365251 1.083449 2.663150 3.651834 3.602594 4.191598 1.786905 1.780276 0.000000 5.576724 4.475017 4.891513 6.116197 4.542555 6.501105 6.895405 5.901012 3.326125 2.882446 2.661409 2.777637 3.713415 2.232563 2.113175 3.670886 3.299017 3.371776 2.625902 1.085372 4.194169 3.627758 3.647537 2.933724 3.629132 2.391953 0.000000 6.465352 5.606181 6.143579 7.201148 5.963167 7.396755 7.984395 6.607895 4.480517 3.945558 3.075546 2.659568 3.867301 2.554075 2.110238 3.675177 2.547970 2.693095 3.376333 1.086287 3.658121 3.089879 2.430805 3.646482 4.193715 3.636272 1.784723 0.000000 7.319032 6.235354 6.648450 7.878852 6.222958 8.267610 8.625978 7.566394 4.970143 4.336677 3.980202 3.414197 4.981749 3.695338 2.100278 4.177934 3.703841 2.595519 2.675526 1.086263 3.607723 2.373837 2.880636 2.419154 3.649446 3.048986 1.775692 1.780587 0.000000 C8H17N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;2;6;15;10;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:29nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3871,-.9587,.0627;-2.548,.0448,.3688;-3.2908,1.1657,.1206;-4.537,.7784,-.3181;-2.8889,2.158,.2724;-4.602,-.5879,-.3565;-5.3791,1.3943,-.6037;-3.0919,-1.9975,.1534;-.9135,-.16,.7519;.0714,-.3315,.8914;.5606,-.8616,-.3108;2.0429,-1.0974,-.2573;.1226,-1.846,-.5315;.3063,-.2253,-1.1683;2.9158,.1372,-.0843;2.3137,-1.7593,.5644;2.3633,-1.5557,-1.1914;4.3181,-.2553,-.412;2.881,.6309,1.3262;2.4913,1.2335,-.9995;4.6034,-1.0875,.2251;4.969,.5949,-.2308;4.3659,-.5488,-1.4564;3.5552,1.4792,1.405;3.2111,-.1709,1.9805;1.8659,.9206,1.5702;1.5128,1.5933,-.6979;2.4606,.853,-2.0165;3.2168,2.0385,-.9242; 2.5735546 0.2945707 0.2869996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -554.659011809781 -554.659011810 1 5.522490960647e+02 -2.719881187133e+03 8.988209038600e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763359867 LenY= 14763074177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8804 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.23D-14 1.11D-09 XBig12= 1.26D+02 5.54D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.23D-14 1.11D-09 XBig12= 3.81D+01 2.07D+00. 87 vectors produced by pass 2 Test12= 2.23D-14 1.11D-09 XBig12= 5.85D-01 1.66D-01. 87 vectors produced by pass 3 Test12= 2.23D-14 1.11D-09 XBig12= 5.29D-03 1.22D-02. 87 vectors produced by pass 4 Test12= 2.23D-14 1.11D-09 XBig12= 3.31D-05 6.17D-04. 86 vectors produced by pass 5 Test12= 2.23D-14 1.11D-09 XBig12= 1.41D-07 5.18D-05. 37 vectors produced by pass 6 Test12= 2.23D-14 1.11D-09 XBig12= 3.36D-10 1.72D-06. 5 vectors produced by pass 7 Test12= 2.23D-14 1.11D-09 XBig12= 4.95D-13 7.11D-08. 3 vectors produced by pass 8 Test12= 2.23D-14 1.11D-09 XBig12= 1.13D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 566 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.079 -1.036 174.566 10.031 1.388 143.586 207.890 0.333 205.007 16.430 2.304 161.081 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT19334S 2024-06-13T02:13:52.000 -18.94137 -14.30391 -14.12922 -14.12175 -10.09873 -10.09483 -10.09220 -10.09148 -10.08686 -10.04613 -10.02559 -10.02347 -0.98672 -0.97150 -0.91561 -0.77126 -0.73627 -0.70743 -0.70357 -0.65373 -0.62645 -0.56475 -0.50561 -0.49806 -0.49251 -0.48788 -0.47408 -0.46580 -0.42997 -0.41086 -0.40077 -0.38754 -0.37490 -0.36365 -0.36231 -0.36084 -0.35521 -0.35382 -0.35160 -0.34420 -0.32558 -0.30255 -0.24264 -0.22866 -0.21452 -0.20736 -0.17411 0.02767 0.04662 0.05415 0.05789 0.06554 0.07119 0.07401 0.07464 0.08753 0.09201 0.10692 0.11133 0.11321 0.11699 0.12219 0.12498 0.13357 0.13631 0.13993 0.15079 0.15396 0.16004 0.16206 0.16856 0.18744 0.19247 0.19806 0.21153 0.23372 0.23798 0.24556 0.25384 0.25996 0.26082 0.27133 0.27582 0.28015 0.28320 0.28983 0.29432 0.30359 0.31008 0.32046 0.33543 0.33820 0.34422 0.34696 0.35989 0.36531 0.37713 0.38161 0.38878 0.39530 0.40148 0.40531 0.41237 0.41571 0.41818 0.42323 0.43005 0.43365 0.43667 0.44044 0.44261 0.44736 0.45563 0.46062 0.46898 0.47883 0.47928 0.48648 0.49269 0.49887 0.51009 0.51323 0.52396 0.53805 0.54861 0.56224 0.57726 0.59229 0.60497 0.61643 0.61972 0.64069 0.65087 0.65369 0.67216 0.68448 0.68943 0.70468 0.71203 0.71650 0.75173 0.75766 0.76537 0.79160 0.81253 0.83464 0.83995 0.84459 0.85710 0.86732 0.87107 0.88176 0.88264 0.88868 0.89911 0.92439 0.93025 0.96298 0.97886 0.98076 1.00216 1.00726 1.03427 1.04462 1.05662 1.06027 1.06730 1.09819 1.12325 1.13166 1.13751 1.15110 1.15504 1.16935 1.18040 1.19297 1.21655 1.22522 1.25142 1.26539 1.29824 1.32316 1.36536 1.38001 1.38757 1.40118 1.41216 1.41450 1.42249 1.42773 1.43464 1.45665 1.46469 1.48422 1.49941 1.50507 1.51059 1.51547 1.52555 1.53080 1.55159 1.55331 1.55575 1.56033 1.56999 1.57803 1.58481 1.59113 1.59583 1.60822 1.61044 1.61917 1.62789 1.63598 1.67984 1.68269 1.69134 1.69369 1.71980 1.72696 1.73432 1.75309 1.77174 1.79476 1.79962 1.82864 1.84854 1.85535 1.88880 1.89597 1.91772 1.91871 1.93179 1.93894 1.97048 1.99954 2.01229 2.02921 2.03737 2.05500 2.07701 2.08959 2.11163 2.11831 2.12634 2.13768 2.14239 2.16197 2.19481 2.22745 2.23081 2.24324 2.25221 2.26019 2.27065 2.29014 2.29216 2.29764 2.30778 2.32764 2.34760 2.35043 2.36483 2.37335 2.39096 2.40493 2.41992 2.42579 2.44140 2.44968 2.45627 2.46659 2.47714 2.49775 2.49984 2.51701 2.53364 2.53989 2.54729 2.56266 2.59810 2.60233 2.60572 2.61690 2.63718 2.65126 2.65771 2.66105 2.66919 2.67747 2.68736 2.71255 2.71934 2.72682 2.76289 2.78197 2.78688 2.80909 2.81655 2.84197 2.85223 2.86161 2.86576 2.87921 2.88861 2.91030 2.92187 2.93204 2.93780 2.94639 2.96630 2.97741 2.98373 2.99354 3.02294 3.03499 3.04022 3.04855 3.06323 3.09546 3.10013 3.11511 3.11899 3.12965 3.14074 3.14361 3.15115 3.17427 3.19776 3.21264 3.22356 3.24190 3.24718 3.26035 3.27511 3.28684 3.30819 3.31540 3.32405 3.33765 3.34245 3.35289 3.38206 3.39159 3.39979 3.42116 3.42964 3.44582 3.45343 3.47281 3.48394 3.48958 3.49310 3.49844 3.51288 3.52683 3.53744 3.54381 3.54996 3.55507 3.58092 3.58871 3.59178 3.59443 3.60465 3.65139 3.66552 3.67114 3.69090 3.69289 3.72393 3.73420 3.74826 3.77238 3.80465 3.83097 3.84515 3.84921 3.88700 3.90219 3.91617 3.92387 3.95848 3.99111 4.03975 4.05766 4.09437 4.13298 4.15749 4.17545 4.18518 4.19880 4.21998 4.23646 4.24032 4.25107 4.28409 4.32040 4.33135 4.33908 4.35351 4.36014 4.40840 4.41792 4.43665 4.45774 4.48546 4.50906 4.54051 4.61992 4.63141 4.66479 4.68981 4.78511 4.80065 4.86979 4.91265 4.93359 4.95622 4.98135 5.09263 5.20721 5.22995 5.23797 5.26993 5.30096 5.31980 5.32671 5.33579 5.34446 5.35962 5.36599 5.38471 5.39504 5.40423 5.42944 5.44893 5.45980 5.50592 5.54385 5.55166 5.57219 5.60508 5.65158 5.68847 5.73582 5.76727 5.78273 5.84187 5.91869 5.93982 5.96725 6.04929 6.06169 6.12213 6.21636 6.60591 6.65730 6.89119 6.92785 7.21032 7.45435 22.49033 22.52021 22.52461 22.54435 22.59099 22.62572 22.92883 22.94670 32.35891 32.54595 32.69736 44.14176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H 0.341055 -0.732994 -0.017396 -0.003535 0.079960 -0.752124 0.082642 0.088792 0.398773 -0.677984 0.096090 -0.007776 0.055899 0.072511 0.106385 0.111185 0.109227 -0.139600 -0.166378 -0.186664 0.125555 0.121019 0.124498 0.116853 0.123470 0.135884 0.133662 0.134580 0.126406 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 C N C C N O C C N C C C 0.429847 -0.732994 0.062564 0.079108 -0.752124 -0.279211 0.224500 0.212636 0.106385 0.231473 0.209830 0.207985 0.00000 1.08574114e+01 6.19252306e-01 -8.35276493e-01 1.84078892e+02 -1.03614012e+00 1.74566387e+02 1.00313801e+01 1.38804249e+00 1.43586030e+02 -8.8273 0.0005 0.0008 0.0009 6.0157 12.4325 19.8749 30.3831 39.5573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4807 25.1997 39.3647 41.2382 54.6368 101.8000 121.8258 204.6114 239.6849 281.9801 298.7403 326.5981 357.5344 371.1872 421.4984 450.4709 455.3216 568.3191 670.5491 699.9156 721.1029 763.3441 824.0951 829.5273 870.8614 893.4348 921.3781 935.2826 950.8760 964.2165 965.6932 1010.4904 1077.9949 1085.7363 1099.8144 1111.2576 1129.0041 1157.1433 1164.1818 1192.2899 1229.6668 1251.1102 1256.2069 1278.1693 1284.1362 1302.9736 1330.8934 1343.9224 1389.1585 1403.9432 1433.5107 1435.7310 1456.6101 1460.3076 1468.2690 1469.6270 1475.8352 1487.3483 1487.7087 1491.2902 1491.6548 1498.6522 1521.0872 1547.2638 2862.3871 2992.4111 3030.0627 3084.7890 3087.4506 3090.1978 3095.8151 3164.5273 3182.5079 3195.0626 3198.3004 3201.7993 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