Gaussian 16 5-Jun-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen SP #pb3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-DiMethylFormamide,pcm,read) nosymm pop=(Orbitals=20) 208.1738999999999 0 2 AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.952,2.9261,-.0373;-7.5756,2.7811,.2475;-6.748,3.8914,.4063;-7.3383,5.1643,.2763;-8.7018,5.3078,.0046;-9.5371,4.1851,-.161;-8.4839,.6983,.0725;-5.6879,3.7821,.6358;-6.715,6.0526,.3956;-9.132,6.3069,-.0868;-10.5968,4.2995,-.3905;-7.3051,1.4203,.3067;-9.4916,1.6503,-.1362;-5.956,.8884,.2134;-5.322,1.6156,-.3138;-5.5195,.6946,1.206;-5.9684,-.0473,-.3583;-10.9206,1.3985,-.057;-11.3984,2.2261,.4864;-11.3814,1.3188,-1.0542;-11.0998,.4667,.4928;-8.6282,-.7125,.0517;-7.7853,-1.5696,.8365;-9.6249,-1.3578,-.7553;-7.9337,-2.9486,.8055;-7.044,-1.1321,1.505;-9.7591,-2.7386,-.765;-10.2603,-.7599,-1.4083;-8.9197,-3.5602,.0097;-7.2796,-3.5646,1.4284;-10.5226,-3.1908,-1.4036;-9.0309,-4.6455,-.0064; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-4500.inp" -scrdir="/scratch/" mem=20GB chk=bi_rad_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-D 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2203,72=148,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=148/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 99/5=1,9=1/99 Title Card Required 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 12 12 12 12 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) 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. (5D, 7F) 1 2 3 4 5 6 7 14 18 22 23 24 25 27 29 12 13 8 9 10 11 15 16 17 19 20 21 26 28 30 31 32 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 34 449 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 32 32 32 1.00e+00 60 F Grimme-D3(BJ) -0.0696640653 PCM UFF Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 0 0 208.1738999999999 AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.952,2.9261,-.0373;-7.5756,2.7811,.2475;-6.748,3.8914,.4064;-7.3383,5.1643,.2763;-8.7018,5.3078,.0046;-9.5371,4.1851,-.1611;-8.4839,.6983,.0725;-5.6879,3.7821,.6358;-6.715,6.0526,.3956;-9.132,6.3069,-.0868;-10.5968,4.2995,-.3905;-7.3051,1.4203,.3067;-9.4916,1.6503,-.1362;-5.956,.8884,.2134;-5.322,1.6156,-.3138;-5.5195,.6946,1.206;-5.9684,-.0473,-.3583;-10.9206,1.3985,-.057;-11.3984,2.2261,.4864;-11.3814,1.3188,-1.0542;-11.0998,.4667,.4928;-8.6282,-.7125,.0517;-7.7853,-1.5696,.8365;-9.6249,-1.3578,-.7553;-7.9337,-2.9486,.8055;-7.044,-1.1321,1.5049;-9.7591,-2.7386,-.765;-10.2603,-.7599,-1.4083;-8.9197,-3.5602,.0097;-7.2796,-3.5646,1.4284;-10.5226,-3.1908,-1.4036;-9.0309,-4.6455,-.0064; 0.000000 1.413015 0.000000 2.446664 1.393858 0.000000 2.777082 2.395173 1.409132 0.000000 2.395214 2.776964 2.446384 1.397692 0.000000 1.393912 2.446614 2.861364 2.446434 1.409126 0.000000 2.279020 2.278935 3.649697 4.615075 4.615112 3.649887 0.000000 3.440965 2.171661 1.090198 2.182618 3.436579 3.951500 4.200498 0.000000 3.868649 3.385988 2.161437 1.091635 2.157502 3.429509 5.648092 2.503592 0.000000 3.386011 3.868533 3.429471 2.157492 1.091637 2.161394 5.648153 4.331188 2.477745 0.000000 2.171746 3.440960 3.951498 3.436585 2.182571 1.090197 4.200872 5.041659 4.331164 2.503465 0.000000 2.257827 1.388690 2.535090 3.744299 4.141815 3.583990 1.401958 2.881271 4.670550 5.231767 4.428424 0.000000 1.388705 2.257686 3.583878 4.141888 3.744440 2.535342 1.401931 4.428186 5.231835 4.670725 2.881723 2.242730 0.000000 3.631908 2.491289 3.111699 4.494258 5.207124 4.881927 2.538881 2.936605 5.222848 6.287893 5.791123 1.453165 3.633630 0.000000 3.869113 2.598401 2.780499 4.123917 5.015588 4.938891 3.314759 2.393510 4.704266 6.047772 5.918758 2.087021 4.173501 1.099436 0.000000 4.278714 3.082201 3.516900 4.914389 5.731705 5.494946 3.173694 3.144225 5.549258 6.798540 6.428324 2.126966 4.300323 1.101535 1.788066 0.000000 4.224360 3.309008 4.087250 5.425859 6.023261 5.539654 2.658724 3.966182 6.191433 7.103354 6.349570 2.093469 3.917142 1.096557 1.784665 1.788546 0.000000 2.491825 3.632262 4.882565 5.208196 4.495497 3.112889 2.538606 5.791586 6.289025 5.224222 2.938057 3.633754 1.453119 4.998000 5.608605 5.591260 5.167645 0.000000 2.597928 3.870302 4.940213 5.016150 4.123187 2.778713 3.316640 5.920609 6.048467 4.702975 2.389710 4.175731 2.086861 5.611033 6.159154 6.117611 5.946969 1.099356 0.000000 3.085395 4.279884 5.497285 5.736318 4.920735 3.523491 3.170256 6.429661 6.803377 5.556714 3.152920 4.298695 2.127006 5.588149 6.111672 6.313549 5.625935 1.101513 1.788058 0.000000 3.307944 4.223350 5.538398 6.021910 5.424488 4.086092 2.659557 6.348291 7.101931 6.190015 3.965351 3.917055 2.093478 5.168547 5.945796 5.630272 5.226743 1.096626 1.784626 1.788508 0.000000 3.654007 3.653988 4.985657 6.020906 6.020924 4.985788 1.418345 5.402568 7.038789 7.038825 5.402875 2.522771 2.522625 3.119223 4.060103 3.602272 2.772187 3.118155 4.061822 3.595773 2.773712 0.000000 4.726086 4.395434 5.575285 6.771980 6.987921 6.097648 2.493069 5.751514 7.709577 8.044004 6.622460 3.074238 3.771704 3.126698 4.187669 3.224413 2.654441 4.408851 5.252135 4.985022 3.905174 1.435672 0.000000 4.395434 4.726104 6.097565 6.987926 6.771992 5.575386 2.492998 6.622219 8.043991 7.709592 5.751772 3.771895 3.074069 4.409615 5.248904 4.991362 3.904495 3.124658 4.187083 3.215421 2.657362 1.435683 2.441968 0.000000 6.021564 5.767978 6.953503 8.151969 8.330675 7.375356 3.760369 7.097505 9.092559 9.375358 7.813984 4.442009 4.946139 4.357094 5.376408 4.388792 3.692472 5.344419 6.235732 5.792828 4.667574 2.459859 1.387319 2.797728 0.000000 4.742104 4.144528 5.150758 6.421941 6.817019 6.104440 2.734146 5.171433 7.277255 7.888751 6.761464 2.831757 4.052885 2.633287 3.717944 2.397982 2.409437 4.885792 5.592471 5.600856 4.475432 2.190342 1.089786 3.438140 2.140191 0.000000 5.767916 6.021596 7.375304 8.330679 8.151937 6.953524 3.760302 7.813803 9.375358 9.092518 7.097648 4.946367 4.441758 5.345592 6.232970 5.800465 4.666642 4.354934 5.376005 4.379268 3.694975 2.459846 2.797713 1.387300 2.417163 3.886485 0.000000 4.144558 4.742136 6.104377 6.817041 6.421974 5.150881 2.734024 6.761248 7.888749 7.277284 5.171705 4.053066 2.831642 4.886053 5.588129 5.605829 4.475534 2.630702 3.715031 2.388143 2.413141 2.190348 3.438134 1.089777 3.886498 4.355458 2.140177 0.000000 6.486488 6.486552 7.771742 8.870691 8.870661 7.771753 4.281230 8.046463 9.869889 9.869851 8.046585 5.244086 5.243816 5.349292 6.311662 5.576367 4.602845 5.347528 6.312871 5.567441 4.604495 2.862885 2.435790 2.435771 1.407017 3.413165 1.406989 3.413140 0.000000 6.860999 6.461408 7.544446 8.804789 9.097732 8.226821 4.632607 7.558749 9.688887 10.157425 8.726740 5.109579 5.876728 4.801745 5.805311 4.613844 4.157251 6.332044 7.168261 6.843686 5.632040 3.442147 2.141454 3.890900 1.093254 2.445025 3.411908 4.979752 2.168632 0.000000 6.461344 6.861055 8.226803 9.097758 8.804759 7.544453 4.632524 8.726605 10.157449 9.688838 7.558853 5.876978 5.109332 6.333051 7.164809 6.851029 5.631552 4.799269 5.803606 4.603909 4.160066 3.442139 3.890886 2.141437 3.411901 4.979740 1.093254 2.445016 2.168587 4.321666 0.000000 7.572020 7.572101 8.846489 9.958776 9.958734 8.846471 5.372329 9.089090 10.953225 10.953167 9.089165 6.314269 6.313979 6.334565 7.283642 6.505059 5.535878 6.332702 7.284718 6.495856 5.537476 3.953984 3.423878 3.423851 2.177681 4.309917 2.177651 4.309879 1.091099 2.508774 2.508707 0.000000 1.2131067 0.2921418 0.2419261 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -689.813837909295 -689.955837158341 -0.141999249046 -690.165408579105 -0.209571420765 -690.204731836268 -0.039323257162 -690.211304553884 -0.006572717616 -690.211558851326 -0.000254297442 -690.211642672648 -0.000083821322 -690.211665689631 -0.000023016984 -690.211676656043 -0.000010966412 -690.211678119269 -0.000001463226 -690.211678378124 -0.000000258854 -690.211678485823 -0.000000107699 -690.211678497003 -0.000000011180 -690.211678500173 -0.000000003170 -690.211678500418 -0.000000000245 -690.211678500489 -0.000000000071 -690.211678500473 0.000000000016 -690.211678500 17 0.7655 6.852169666727e+02 -3.867168683339e+03 1.358333419756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 269244944 LenY= 269135603 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. 0.7655 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 C C C C C C C H H H H N N C H H H C H H H C C C C H C H C H H H 13 13 13 13 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00622 -0.00621 0.00777 0.00100 0.00097 0.00779 0.03716 -0.00099 -0.00041 -0.00041 -0.00099 0.01539 0.01538 -0.00148 0.00049 0.00148 0.00079 -0.00152 0.00047 0.00148 0.00081 -0.01819 0.02558 0.02560 -0.01688 -0.00260 -0.01687 -0.00260 0.03194 0.00102 0.00101 -0.00372 -6.99264 -6.98180 8.72942 1.12195 1.09132 8.75301 41.77175 -4.43288 -1.83032 -1.81886 -4.44016 4.97121 4.97094 -1.65996 2.17280 6.59573 3.51113 -1.70371 2.10467 6.61645 3.61399 -20.45160 28.76152 28.77489 -18.97275 -11.63715 -18.96600 -11.63581 35.90658 4.53818 4.53234 -16.60625 -2.49515 -2.49128 3.11487 0.40034 0.38941 3.12329 14.90520 -1.58176 -0.65310 -0.64902 -1.58436 1.77385 1.77375 -0.59231 0.77531 2.35352 1.25286 -0.60793 0.75100 2.36091 1.28956 -7.29764 10.26283 10.26760 -6.76995 -4.15242 -6.76754 -4.15195 12.81236 1.61934 1.61725 -5.92552 -2.33249 -2.32888 2.91182 0.37424 0.36403 2.91969 13.93356 -1.47865 -0.61053 -0.60671 -1.48108 1.65822 1.65813 -0.55370 0.72477 2.20010 1.17119 -0.56830 0.70204 2.20701 1.20550 -6.82192 9.59381 9.59827 -6.32863 -3.88173 -6.32638 -3.88129 11.97715 1.51378 1.51182 -5.53925 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 0.006178 0.007075 -0.032464 -0.013064 -0.012878 -0.033068 -0.193316 0.005147 -0.000016 -0.001103 0.004441 -0.130823 -0.131985 0.007209 0.004392 0.003887 0.005315 0.007413 0.003683 0.003750 0.005618 0.004808 0.051519 0.056684 -0.011931 0.005905 -0.014481 0.003397 0.024935 -0.001407 -0.001912 -0.010741 0.024271 0.023244 -0.034916 -0.013256 -0.013400 -0.034755 -0.217207 -0.003853 0.001155 0.002273 -0.003122 -0.133389 -0.131314 -0.001728 -0.001475 -0.001210 -0.001172 -0.001963 -0.000766 -0.001063 -0.001506 0.006256 -0.090569 -0.095251 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