Gaussian 16 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen SP #pb3lyp/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:-1.0181,.3787,.0131;-.2812,1.5059,.029;.8102,1.5017,-.0371;-.387,-.9805,-.1032;.7103,-.9327,-.1658;-.668,-1.6079,.7607;-.7725,-1.5039,-.9956;-.9509,2.8134,.1356;-2.1638,2.9683,.2101;-.0769,3.8339,.1409;-.6436,5.1643,.2419;-1.3281,5.3196,-.6065;-1.237,5.224,1.1674;-2.5889,.4205,.1171;-3.4001,.3219,-.9841;-3.2569,.3195,1.3103;-4.7825,.4248,-.5085;-4.6527,.0013,1.0039;-5.2065,1.8818,-.7006;-5.6494,-.4968,-1.3557;-4.8097,-1.5031,1.2307;-5.5439,.7803,1.9616;-4.5656,2.5604,-.1232;-5.1036,2.141,-1.7652;-6.2565,2.0331,-.4102;-5.2668,-1.5255,-1.3612;-6.6832,-.5078,-.9772;-5.6711,-.1324,-2.3936;-4.5107,-1.74,2.2625;-5.8514,-1.826,1.0892;-4.1678,-2.0791,.5481;-5.38,.427,2.9907;-5.3278,1.8558,1.9284;-6.6052,.6261,1.7128;.5069,6.1467,.2356;1.0894,6.0634,-.695;.1179,7.1737,.3105;1.1808,5.9679,1.0878; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8705.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=alkene_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) -0.0669663793 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.346797 0.000000 2.146205 1.093392 0.000000 1.503113 2.492193 2.756605 0.000000 2.177026 2.639741 2.439885 1.100130 0.000000 2.151349 3.221941 3.534264 1.104074 1.792746 0.000000 2.149923 3.217211 3.529474 1.104036 1.792606 1.762498 0.000000 2.438645 1.472840 2.202668 3.842979 4.109004 4.474214 4.466587 0.000000 2.838529 2.390708 3.325150 4.341449 4.860041 4.845858 4.836341 1.225025 0.000000 3.583359 2.339599 2.501555 4.830555 4.840943 5.508791 5.501631 1.343665 2.260387 0.000000 4.805589 3.682384 3.950420 6.159779 6.258820 6.792042 6.783243 2.373246 2.670964 1.449572 0.000000 4.989199 4.005498 4.412818 6.389852 6.590998 7.091924 6.857148 2.640854 2.625607 2.081253 1.101082 0.000000 4.985615 4.004133 4.415557 6.389999 6.593517 6.867549 7.082265 2.637688 2.619780 2.081313 1.101056 1.778851 0.000000 1.574784 2.551765 3.570241 2.619081 3.577151 2.866791 2.870664 2.899908 2.584736 4.238221 5.128657 5.110261 5.099420 0.000000 2.582964 3.486595 4.473880 3.398678 4.374850 3.772687 3.199689 3.668822 3.155709 4.964324 5.705281 5.423416 5.773975 1.371339 0.000000 2.588100 3.450208 4.444560 3.453115 4.414226 3.274013 3.848881 3.594043 3.069462 4.881720 5.607360 5.691715 5.306045 1.371137 2.298879 0.000000 3.800602 4.660395 5.714864 4.632409 5.668416 4.761506 4.476285 4.560828 3.720659 5.846930 6.336829 5.991771 6.197635 2.281043 1.465503 2.376232 0.000000 3.786046 4.724842 5.760010 4.515008 5.567937 4.304205 4.617270 4.729190 3.953237 6.030921 6.581006 6.475422 6.242586 2.285004 2.371492 1.464007 1.575967 0.000000 4.506797 4.993243 6.065097 5.637117 6.573908 5.908619 5.586621 4.435936 3.356820 5.552709 5.699383 5.183597 5.515142 3.107415 2.403481 3.207135 1.529532 2.597828 0.000000 4.908084 5.894615 6.889071 5.430994 6.484751 5.525276 4.992832 5.937813 5.158351 7.214483 7.723860 7.284640 7.652628 3.518158 2.422319 3.673972 1.522751 2.609492 2.506581 0.000000 4.404521 5.568250 6.497607 4.648898 5.722365 4.169577 4.610314 5.892514 5.294908 7.216024 7.923862 7.876949 7.617172 3.141982 3.197314 2.395689 2.596634 1.529457 3.917295 2.899544 0.000000 4.943738 5.653067 6.699960 5.827292 6.824617 5.560603 6.060429 5.344465 4.390900 6.521318 6.796228 6.706186 6.239035 3.501923 3.671930 2.422197 2.609091 1.522618 2.900757 3.556190 2.507489 0.000000 4.166851 4.414865 5.479703 5.477099 6.327612 5.774710 5.627332 3.632776 2.458900 4.673378 4.721787 4.281148 4.454201 2.923049 2.666523 2.964691 2.180839 2.797719 1.097574 3.469874 4.290086 2.910690 0.000000 4.791599 5.184456 6.194213 5.895128 6.768153 6.333228 5.712838 4.616312 3.637168 5.636299 5.749783 5.069586 5.749400 3.581521 2.611770 4.023328 2.151239 3.528469 1.100490 2.724656 4.726703 3.991759 1.778021 0.000000 5.509676 6.014553 7.096429 6.605044 7.575748 6.771956 6.551875 5.390364 4.243766 6.460224 6.460141 5.926933 6.153499 4.041009 3.378817 3.859316 2.183787 2.949666 1.099843 2.768189 4.158236 2.775367 1.794291 1.782310 0.000000 4.854502 5.998219 6.917137 5.068721 6.124217 5.065442 4.509200 6.300263 5.682607 7.610204 8.288322 7.933364 8.257609 3.625382 2.653171 3.818456 2.182978 2.881328 3.471226 1.097542 2.632031 4.053957 4.326489 3.692297 3.814102 0.000000 5.818953 6.786288 7.814924 6.374145 7.450051 6.357207 5.994111 6.717754 5.823947 7.984036 8.374662 7.922960 8.192284 4.338521 3.386308 4.202016 2.168483 2.882243 2.822613 1.100955 3.062022 3.404972 3.824557 3.183104 2.638117 1.785907 0.000000 5.263463 6.132270 7.087357 5.821263 6.806340 6.095790 5.275615 6.111871 5.356783 7.311042 7.763753 7.195815 7.812340 4.013675 2.711164 4.444291 2.157293 3.549444 2.671862 1.100276 3.969500 4.451630 3.691572 2.425955 2.994290 1.780478 1.780873 0.000000 4.663334 5.780364 6.641387 4.814348 5.814360 4.127838 4.964350 6.158641 5.646950 7.431539 8.167322 8.258176 7.772514 3.600461 4.003125 2.592293 3.526833 2.153137 4.730904 3.991687 1.100043 2.740445 4.918105 5.624595 4.942411 3.707987 4.090743 5.060694 0.000000 5.420297 6.576698 7.531196 5.656537 6.740105 5.198421 5.499580 6.815301 6.112010 8.141202 8.757992 8.625265 8.426172 4.078659 3.862715 3.373949 2.959937 2.187026 4.167346 2.790127 1.099796 2.765603 4.729000 4.944055 4.159903 2.537023 2.588344 3.876943 1.783750 0.000000 4.030867 5.312987 6.159955 3.990669 5.061573 3.537794 3.773815 5.869885 5.441249 7.201793 8.061045 8.008654 7.893564 2.987762 2.949871 2.676595 2.786397 2.184267 4.281028 2.885022 1.099918 3.473965 4.704695 4.902741 4.710801 2.271507 3.335147 3.834517 1.781000 1.786489 0.000000 5.281511 5.994437 6.974314 6.040118 6.993141 5.596116 6.391209 5.784785 4.953186 6.917496 7.240936 7.300385 6.595431 4.005935 4.441829 2.709782 3.549794 2.158087 3.971432 4.451587 2.673564 1.100336 3.861498 5.062861 3.861855 4.771127 4.279733 5.421077 2.445710 2.985564 3.703564 0.000000 4.942003 5.403527 6.454724 6.048412 6.972823 5.922373 6.370869 4.825822 3.768445 5.889007 5.977603 5.866971 5.353324 3.583624 3.814658 2.651612 2.878100 2.179394 2.631964 4.052580 3.469520 1.097448 2.299275 3.711372 2.522514 4.717871 3.983246 4.769754 3.702534 3.812336 4.328368 1.781201 0.000000 5.845121 6.603167 7.669184 6.674178 7.712029 6.414637 6.774403 6.264405 5.241174 7.441753 7.635335 7.433412 7.089045 4.326537 4.199808 3.386315 2.880449 2.169170 3.059046 3.404443 2.826659 1.100886 3.357445 4.079981 2.570720 3.983769 2.920307 4.279108 3.207400 2.640051 3.823094 1.781427 1.786121 0.000000 5.970256 4.711691 4.662840 7.190975 7.093695 7.860611 7.853905 3.639483 4.151515 2.387159 1.512901 2.181815 2.181971 6.510545 7.119050 7.019766 7.827553 8.060857 7.190886 9.196100 9.368847 8.269741 6.222564 7.178186 7.942396 9.733814 9.871695 9.192761 9.564685 10.233272 9.466485 8.658017 7.437803 9.123604 0.000000 6.103977 4.813877 4.617365 7.221260 7.026376 8.003533 7.798805 3.926250 4.580648 2.651365 2.165595 2.530921 3.096107 6.784721 7.294188 7.476931 8.142962 8.521022 7.558114 9.427900 9.785714 8.886478 6.676636 7.408409 8.383728 9.921531 10.182065 9.326200 10.049912 10.658392 9.771639 9.338507 8.109708 9.724652 1.101054 0.000000 6.895702 5.688788 5.724694 8.180304 8.142039 8.828204 8.820432 4.492822 4.785563 3.349785 2.150021 2.523787 2.524238 7.278086 7.810289 7.705158 8.380459 8.641954 7.574722 9.740397 10.020745 8.698123 6.588330 7.543272 8.220582 10.366569 10.340161 9.705872 10.231704 10.827454 10.199965 9.106547 7.781620 9.488796 1.100824 1.785445 0.000000 6.101560 4.813279 4.620616 7.221984 7.029390 7.804998 7.999010 3.924513 4.577556 2.651821 2.165606 3.096013 2.530905 6.776936 7.560132 7.186603 8.296651 8.344884 7.790537 9.716742 9.577176 8.537897 6.789593 7.891669 8.546311 10.184302 10.394299 9.812352 9.653185 10.497463 9.677496 8.795861 7.744528 9.462893 1.101040 1.787708 1.785446 0.000000 0.7886102 0.2618504 0.2295270 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 -795.747993264115 -795.752605697257 -0.004612433142 -795.764851062864 -0.012245365608 -795.766195450186 -0.001344387322 -795.766835579031 -0.000640128844 -795.766980784652 -0.000145205621 -795.767004514922 -0.000023730270 -795.767010197170 -0.000005682249 -795.767011930773 -0.000001733602 -795.767012265815 -0.000000335042 -795.767012370390 -0.000000104576 -795.767012392565 -0.000000022175 -795.767012396759 -0.000000004193 -795.767012397806 -0.000000001048 -795.767012397995 -0.000000000189 -795.767012398032 -0.000000000037 -795.767012398049 -0.000000000017 -795.767012398 17 2.0074 7.907070789438e+02 -4.440606034997e+03 1.562519648535e+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. 2.0074 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 0.09141 0.07096 -0.01119 -0.02865 0.00001 0.02342 0.02372 -0.01712 0.04391 0.00828 -0.00238 0.00205 0.00201 -0.01789 0.03218 0.03291 0.00141 0.00141 -0.00014 0.00070 -0.00015 0.00083 0.00003 0.00003 0.00010 0.00001 0.00022 -0.00001 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00023 -0.00016 0.00002 -0.00010 0.00003 51.38212 39.88379 -25.00769 -16.10568 0.02755 52.33583 53.02231 -9.62380 -13.30866 -2.51058 -1.33674 4.58287 4.50101 -12.83075 -9.75441 -9.97389 0.79402 0.79304 -0.08123 0.39555 -0.08584 0.46443 0.07491 0.06275 0.22652 0.01221 0.48654 -0.03171 0.01339 0.12050 0.01702 -0.03340 0.02756 0.51836 -0.09213 0.04951 -0.23308 0.05820 18.33442 14.23153 -8.92337 -5.74691 0.00983 18.67473 18.91968 -3.43401 -4.74886 -0.89584 -0.47698 1.63528 1.60607 -4.57833 -3.48061 -3.55893 0.28333 0.28298 -0.02898 0.14114 -0.03063 0.16572 0.02673 0.02239 0.08083 0.00436 0.17361 -0.01131 0.00478 0.04300 0.00607 -0.01192 0.00983 0.18496 -0.03288 0.01767 -0.08317 0.02077 17.13923 13.30380 -8.34167 -5.37228 0.00919 17.45735 17.68634 -3.21015 -4.43929 -0.83744 -0.44589 1.52868 1.50137 -4.27988 -3.25372 -3.32693 0.26486 0.26453 -0.02709 0.13194 -0.02863 0.15492 0.02499 0.02093 0.07556 0.00407 0.16229 -0.01058 0.00447 0.04019 0.00568 -0.01114 0.00919 0.17291 -0.03073 0.01651 -0.07775 0.01941 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 -0.526085 -0.454475 0.072366 -0.025253 0.003676 -0.010422 -0.010216 -0.057368 -0.417568 -0.140884 -0.005755 -0.003386 -0.003541 0.030620 0.042208 0.038846 0.012860 0.012427 0.005129 0.003224 0.002420 0.003509 0.007869 0.003426 0.003088 0.002007 0.002125 0.001986 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