Gaussian 16 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen SP #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm,read) nosymm pop=(Orbitals=20) geom=checkpoint guess=read 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 0 0 0 0 0 0 218.9369999999999 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.2831,.5983,.6766;-.6177,1.6122,-.1333;-.1142,1.3585,-1.0727;-.4891,-.0917,1.7477;-.1349,.6453,2.494;-1.0877,-.8544,2.2647;.4188,-.5664,1.3325;-.6305,3.0063,.2748;-1.1824,3.4315,1.2859;.0387,3.7984,-.5976;.0688,5.2073,-.2762;-.9664,5.5768,-.2015;.5398,5.3367,.7114;-2.7899,.351,.498;-3.5552,.9927,-.4507;-3.5097,-.5231,1.2817;-4.9537,.6994,-.1394;-4.8415,-.6351,.6856;-5.4712,1.8781,.6878;-5.7289,.5829,-1.4441;-4.8231,-1.8873,-.1929;-5.862,-.7836,1.8053;-4.9227,1.9714,1.6367;-5.3241,2.8057,.1154;-6.5432,1.7734,.91;-5.2722,-.1482,-2.1234;-6.769,.2801,-1.2482;-5.7484,1.559,-1.9518;-4.5314,-2.7505,.4232;-5.814,-2.089,-.6252;-4.0964,-1.7892,-1.0128;-5.7045,-1.7399,2.3262;-5.7767,.0263,2.5411;-6.8843,-.7823,1.397;.8447,5.9051,-1.3724;.3593,5.7601,-2.3501;.8921,6.9854,-1.1655;1.8738,5.518,-1.4325; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8881.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=alkene_triplet_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=aceto 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2203,72=2,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=2/2 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 33 34 35 36 37 38 12 12 1 12 1 1 1 12 16 16 12 1 1 11 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 1 1 1 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (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 4 8 11 17 18 19 20 21 22 35 14 9 10 15 16 3 5 6 7 12 13 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 34 479 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 38 38 38 1.00e+00 60 F Grimme-D3(BJ) -0.0651038580 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.458305 0.000000 2.236999 1.095639 0.000000 1.501240 2.541273 3.193496 0.000000 2.150191 2.840853 3.637347 1.107077 0.000000 2.161109 3.472052 4.120975 1.098707 1.791507 0.000000 2.164055 2.823003 3.126385 1.105516 1.767528 1.794829 0.000000 2.527080 1.452689 2.190389 3.433280 3.277898 4.367365 3.870966 0.000000 2.899726 2.375405 3.316807 3.620352 3.212391 4.397258 4.306916 1.227838 0.000000 3.689405 2.329388 2.490477 4.573030 4.419317 5.577662 4.787689 1.355112 2.274477 0.000000 4.896825 3.662869 3.934652 5.699800 5.341123 6.673703 6.003906 2.374236 2.675705 1.445394 0.000000 5.065265 3.980459 4.390824 6.013260 5.681229 6.888897 6.481605 2.635703 2.619396 2.080780 1.101730 0.000000 5.077111 3.990648 4.408749 5.621461 5.063818 6.587227 5.936980 2.644009 2.631754 2.081089 1.101805 1.777578 0.000000 1.537425 2.589919 3.262122 2.655457 3.334623 2.733449 3.440055 3.429897 3.562940 4.591995 5.688249 5.578866 5.999226 0.000000 2.566877 3.018799 3.515778 3.925515 4.526589 4.107753 4.626359 3.624247 3.820133 4.561736 5.561192 5.270448 6.081948 1.377481 0.000000 2.565404 3.863289 4.540104 3.086538 3.771402 2.634744 3.929027 4.664822 4.588547 5.899002 6.933289 6.773225 7.145707 1.377046 2.302414 0.000000 3.761586 4.431021 4.972530 4.911135 5.491617 4.810381 5.712490 4.917714 4.870113 5.893873 6.750238 6.300078 7.239286 2.282442 1.462493 2.366279 0.000000 3.766117 4.853992 5.423380 4.512898 5.202052 4.078300 5.300359 5.582276 5.503310 6.717075 7.692238 7.375023 8.038796 2.283957 2.365520 1.463448 1.572946 0.000000 4.379308 4.929598 5.662713 5.461173 5.766947 5.400756 6.409632 4.987614 4.600486 5.974840 6.534915 5.896132 6.935086 3.091488 2.398173 3.156897 1.530065 2.590881 0.000000 4.925744 5.376031 5.680124 6.172355 6.841407 6.112433 6.842857 5.900990 6.019752 6.657378 7.507481 7.011680 8.157294 3.530300 2.424825 3.684910 1.522144 2.609008 2.507727 0.000000 4.412006 5.471308 5.786394 5.076723 5.967603 4.589083 5.616822 6.461021 6.612936 7.491874 8.618099 8.401597 9.042419 3.101756 3.157306 2.400159 2.590611 1.529766 3.920961 2.913471 0.000000 4.914250 6.082771 6.775544 5.417498 5.942637 4.796860 6.302295 6.638881 6.319409 7.847719 8.683218 8.273339 8.924018 3.526165 3.683246 2.423925 2.608826 1.522232 2.913075 3.527602 2.508103 0.000000 4.006780 4.668494 5.553209 4.891368 5.041471 4.804898 5.921585 4.620554 4.030519 5.739854 6.248714 5.659547 6.482411 2.910548 2.680543 2.888795 2.184720 2.775772 1.099961 3.474023 4.271639 2.915535 0.000000 4.638745 4.861739 5.536163 5.868297 6.103511 5.996961 6.770096 4.700661 4.349183 5.500312 5.916494 5.173854 6.414610 3.548873 2.595535 3.966586 2.153748 3.521027 1.099929 2.745293 4.729801 4.003552 1.780908 0.000000 5.394813 6.018741 6.740509 6.389977 6.696800 6.205074 7.356802 6.073204 5.623906 7.049421 7.544368 6.841153 7.931321 4.034843 3.374785 3.822868 2.186517 2.957541 1.099757 2.760785 4.192386 2.793537 1.786923 1.784147 0.000000 4.930549 5.359442 5.475260 6.153571 6.952799 6.104437 6.671246 6.103130 6.415868 6.790352 7.785863 7.416767 8.479362 3.644506 2.654734 3.852553 2.180928 2.883285 3.471032 1.097528 2.636909 4.023270 4.330457 3.706811 3.809106 0.000000 5.822494 6.391845 6.743857 6.967811 7.625487 6.775301 7.683818 6.887206 6.896554 7.690652 8.483972 7.925915 9.100998 4.345932 3.387096 4.203452 2.168101 2.879687 2.825894 1.100869 3.098093 3.358295 3.819870 3.213359 2.634104 1.786038 0.000000 5.269760 5.443683 5.705875 6.638577 7.218750 6.732368 7.303286 5.765947 5.902278 6.351328 7.068116 6.486440 7.804224 4.026535 2.717355 4.449974 2.157576 3.548532 2.673145 1.100289 3.978264 4.428978 3.705200 2.451010 2.977744 1.780592 1.780992 0.000000 4.672284 5.887277 6.215553 5.016296 5.928622 4.341107 5.486468 6.955641 7.083579 8.050878 9.218392 9.079845 9.550079 3.557739 3.965932 2.596615 3.520950 2.154055 4.730449 4.004144 1.099932 2.747632 4.891001 5.620975 4.974950 3.715734 4.121352 5.068862 0.000000 5.426375 6.398620 6.676288 6.162319 7.032625 5.675724 6.708112 7.324056 7.455171 8.301594 9.379005 9.079801 9.864027 4.044748 3.824866 3.376173 2.958284 2.185818 4.192726 2.795900 1.099794 2.759329 4.732542 4.974611 4.219767 2.510977 2.629215 3.882184 1.783838 0.000000 4.058123 4.944059 5.076269 4.849078 5.823819 4.546144 5.232764 6.055349 6.405460 6.963621 8.175695 8.044367 8.674392 2.927317 2.889206 2.685492 2.773270 2.184385 4.269734 2.911727 1.099954 3.474230 4.673762 4.888072 4.730296 2.304132 3.388281 3.849784 1.782034 1.786191 0.000000 5.266578 6.569663 7.239002 5.500056 6.061096 4.701330 6.313390 7.244332 6.947966 8.497375 9.400386 9.075902 9.574825 4.025992 4.449481 2.718217 3.548635 2.157964 3.978495 4.428493 2.672956 1.100289 3.854850 5.069032 3.879728 4.745503 4.241474 5.402322 2.453333 2.974034 3.706391 0.000000 4.898554 6.023461 6.848177 5.347998 5.675758 4.778952 6.340014 6.363977 5.854751 7.609136 8.303639 7.840188 8.452625 3.633243 3.849705 2.650880 2.883632 2.180588 2.637690 4.024234 3.470781 1.097536 2.308806 3.716791 2.510128 4.695011 3.925340 4.747193 3.707668 3.808091 4.330070 1.780642 0.000000 5.813663 6.880795 7.517727 6.441889 6.985362 5.861641 7.306583 7.397537 7.090816 8.537512 9.328510 8.832570 9.645214 4.342399 4.200933 3.386551 2.878024 2.168146 3.094723 3.357207 2.828036 1.100853 3.389349 4.117108 2.623935 3.923590 2.852915 4.240953 3.218461 2.634848 3.820156 1.781138 1.785972 0.000000 6.073620 4.701433 4.656346 6.890348 6.601104 7.915431 7.027037 3.645907 4.158700 2.385002 1.513468 2.181543 2.181339 6.896233 6.658881 8.205325 7.889348 8.907502 7.768697 8.458329 9.707608 9.990844 7.602170 7.062197 8.767083 8.638463 9.467051 7.917993 10.346387 10.430878 9.151277 10.724651 9.680889 10.589110 0.000000 6.205031 4.803496 4.607599 7.194122 7.061868 8.193959 7.320486 3.931010 4.584690 2.649891 2.165808 2.531319 3.095850 6.876601 6.454346 8.224181 7.663272 8.784207 7.635013 8.042987 9.486471 9.939380 7.625529 6.863535 8.611963 8.165313 9.058522 7.423784 10.200035 10.133748 8.867484 10.718509 9.718565 10.455289 1.101130 0.000000 6.994239 5.675882 5.716912 7.776859 7.392049 8.783344 7.968271 4.497237 4.789843 3.347721 2.151714 2.523364 2.522807 7.767855 7.496733 9.041073 8.645190 9.714535 8.367223 9.214446 10.598750 10.714453 8.173399 7.599424 9.314249 9.476454 10.181327 8.611660 11.257254 11.296351 10.094560 11.481992 10.326656 11.286046 1.100889 1.785648 0.000000 6.214311 4.811520 4.624207 6.867747 6.572283 7.940184 6.839748 3.936313 4.591655 2.649821 2.165949 3.096068 2.531459 7.223243 7.135540 8.534824 8.456110 9.351058 8.467209 9.063992 10.060983 10.489780 8.257803 7.846177 9.505508 9.145930 10.107792 8.604778 10.622557 10.845298 9.445290 11.146055 10.221444 11.153650 1.101142 1.787282 1.785562 0.000000 0.8703360 0.2234991 0.2008030 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= 358 358 358 358 358 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -795.703698532448 -795.738722671940 -0.035024139492 -795.761798434745 -0.023075762806 -795.768972093250 -0.007173658505 -795.788623335884 -0.019651242633 -795.790448083426 -0.001824747542 -795.792130690163 -0.001682606737 -795.788602983666 0.003527706497 -795.788098861050 0.000504122616 -795.788135307781 -0.000036446731 -795.788141035650 -0.000005727868 -795.788141790922 -0.000000755272 -795.788141958944 -0.000000168023 -795.788141994594 -0.000000035650 -795.788142009720 -0.000000015126 -795.788142012273 -0.000000002552 -795.788142012330 -0.000000000057 -795.788142012359 -0.000000000029 -795.788142012355 0.000000000004 -795.788142012 19 0.0000 7.902586672022e+02 -4.375784974561e+03 1.530127983062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684083570 LenY= 2683953529 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. 0.0000 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 C C H C H H H C O O C H H B O O C C C C C C H H H H H H H H H H H H C H H H 13 13 1 13 1 1 1 13 17 17 13 1 1 11 17 17 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 0.00016 0.00015 -0.00013 -0.00005 -0.00021 -0.00020 -0.00021 0.00014 0.00004 -0.00002 -0.00003 0.00007 0.00005 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00005 -0.00005 -0.00002 -0.00007 -0.00007 -0.00008 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00005 -0.00004 -0.00002 -0.00007 -0.00007 -0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 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