Gaussian 09 14-Feb-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 20 20 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=Toluene) nosymm Int=Grid=UltraFine 100.0776 0 1 AuxInfo=1/0/N:2,3,4,8,5,7,1,6/E:(1,2,3,4,5,6)(7,8)/rA:20nNCCCCNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;/rC:1.2844,-.0036,.0173;.7795,1.3531,-.2635;-.783,1.3533,-.2667;.7777,-.4388,1.332;-.7848,-.4361,1.3317;-1.2894,-.0026,.0156;-.7833,-.9256,-1.0172;.779,-.9245,-1.0178;1.1822,1.6725,-1.2309;1.1782,2.0281,.5016;-1.1814,1.6698,-1.2369;-1.1848,2.0307,.4945;1.1791,.2398,2.0926;1.1761,-1.4389,1.5346;-1.1841,.2463,2.09;-1.1869,-1.4341,1.5372;-1.1839,-.6047,-1.9849;-1.1829,-1.9234,-.8062;1.1783,-.5998,-1.9847;1.1802,-1.9224,-.8102; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3343670.1.iqtc04.q/Gau-24318.inp" -scrdir="/scratch/3343670.1.iqtc04.q/" nprocshared=12 mem=30GB #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=xqc scrf=(smd,solve 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=13/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 DABCO 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 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 2 0 0 0 0 2 0 0 1 1 1 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F 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 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. NBasis= 644 RedAO= T EigKep= 1.37D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 3.36D-07 NBFU= 643 Grimme-D3(BJ) -0.0348702521 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2,3,4,8,5,7,1,6/E:(1,2,3,4,5,6)(7,8)/rA:20nNCCCCNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;/rC:1.2844,-.0036,.0173;.7795,1.3531,-.2635;-.783,1.3533,-.2667;.7777,-.4388,1.332;-.7848,-.4361,1.3317;-1.2894,-.0026,.0156;-.7833,-.9256,-1.0173;.779,-.9245,-1.0178;1.1821,1.6726,-1.2309;1.1782,2.0281,.5016;-1.1814,1.6698,-1.2369;-1.1848,2.0307,.4945;1.1791,.2398,2.0926;1.1761,-1.4389,1.5346;-1.1841,.2463,2.09;-1.1869,-1.4341,1.5372;-1.1839,-.6047,-1.985;-1.1829,-1.9234,-.8061;1.1783,-.5999,-1.9847;1.1802,-1.9224,-.8102; 0.000000 1.474628 0.000000 2.489193 1.562529 0.000000 1.474646 2.399319 2.864184 0.000000 2.489159 2.862293 2.399338 1.562444 0.000000 2.573762 2.489209 1.474641 2.489169 1.474645 0.000000 2.489128 2.864126 2.399302 2.862287 2.399388 1.474732 0.000000 1.474736 2.399270 2.862184 2.399442 2.864193 2.489124 1.562270 0.000000 2.092395 1.095479 2.212090 3.345168 3.857701 3.235470 3.264818 2.636779 0.000000 2.091356 1.095371 2.211807 2.633636 3.258028 3.232488 3.857313 3.344495 1.768573 0.000000 3.233195 2.212026 1.095473 3.857929 3.345071 2.092185 2.634917 3.259045 2.363563 2.952698 0.000000 3.234718 2.211861 1.095379 3.263701 2.635555 2.091574 3.344623 3.857039 2.950906 2.363071 1.768593 0.000000 2.092116 2.636291 3.264373 1.095515 2.211931 3.235117 3.857495 3.345122 3.619143 2.393614 4.324600 3.368912 0.000000 2.091400 3.344535 3.857413 1.095421 2.211786 3.232526 3.258080 2.633842 4.162860 3.617670 4.785746 4.323718 1.768999 0.000000 3.232902 3.258743 2.634460 2.211879 1.095513 2.091904 3.344976 3.857761 4.319880 3.358329 3.618599 2.393688 2.363205 2.952793 0.000000 3.234719 3.857158 3.344659 2.211832 1.095429 2.091606 2.635612 3.263730 4.788088 4.318944 4.162861 3.618318 2.951021 2.363058 1.769012 0.000000 3.234613 3.263666 2.635664 3.857135 3.344804 2.091866 1.095386 2.211431 3.369346 4.323653 2.394359 3.618450 4.787805 4.318922 4.162847 3.618446 0.000000 3.232842 3.857654 3.344840 3.258776 2.634581 2.091964 1.095415 2.211685 4.324929 4.785379 3.618968 4.162602 4.319872 3.358436 3.618759 2.393855 1.768808 0.000000 2.091617 2.633601 3.257771 3.344714 3.857321 3.232265 2.211363 1.095385 2.394171 3.617698 3.358414 4.318677 4.162830 3.617981 4.785395 4.323636 2.362210 2.952334 0.000000 2.092222 3.344945 3.857441 2.636679 3.264631 3.235189 2.211760 1.095420 3.619506 4.162627 4.320099 4.787798 3.619558 2.394163 4.324829 3.369222 2.950468 2.363087 1.768807 0.000000 2.6466423 2.4935501 2.4934484 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= 740 740 740 740 740 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -345.303666868896 -345.382940383247 -0.079273514351 -345.484021780282 -0.101081397035 -345.495426213781 -0.011404433499 -345.496231851538 -0.000805637757 -345.496454958526 -0.000223106989 -345.496455293223 -0.000000334697 -345.496455303147 -0.000000009924 -345.496455303346 -0.000000000199 -345.496455303418 -0.000000000072 -345.496455303 10 3.430921803252e+02 -1.649278664062e+03 5.369672621041e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1662102 IEndB= 1662102 NGot= 4026531840 MDV= 4025422303 LenX= 4025422303 LenY= 4024873963 Requested convergence on RMS density matrix=1.00D-08 within 64 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. PT13063.400S 2025-02-14T10:48:06.000 -10.18838 -10.18838 -10.18838 -0.95743 -0.87742 -0.75191 -0.75187 -0.63347 -0.63346 -0.62758 -0.51351 -0.49805 -0.49801 -0.48292 -0.40969 -0.40965 -0.40667 -0.39255 -0.39250 -0.37726 -0.37724 -0.32412 -0.31909 -0.31904 -0.26433 -0.19086 -0.00813 0.00772 0.00773 0.01173 0.02527 0.02528 0.02930 0.02930 0.03643 0.05296 0.05637 0.05671 0.05672 0.07744 0.08062 0.08063 0.08330 0.08401 0.08402 0.08530 0.09056 0.09056 0.09584 0.09915 0.09916 0.12160 0.12450 0.12451 0.12474 0.12592 0.12594 0.12752 0.13332 0.13332 0.15516 0.15664 0.15665 0.17009 0.18142 0.18145 0.18502 0.18562 0.18562 0.19455 0.20790 0.20791 0.20849 0.22060 0.22062 0.23382 0.24399 0.24402 0.24424 0.24425 0.24684 0.26015 0.26016 0.27157 0.27339 0.27340 0.28883 0.29083 0.29084 0.29501 0.29544 0.29568 0.29570 0.30324 0.30325 0.30739 0.30824 0.30826 0.32434 0.33375 0.33377 0.35092 0.35094 0.35742 0.35927 0.35929 0.37250 0.37252 0.37386 0.38589 0.38930 0.38932 0.39182 0.40885 0.40886 0.41281 0.41282 0.41521 0.41731 0.41805 0.43261 0.45379 0.46021 0.46021 0.46406 0.46407 0.46878 0.46879 0.48763 0.48765 0.48946 0.48948 0.49263 0.50504 0.50686 0.50800 0.51981 0.51986 0.52595 0.52780 0.53810 0.54309 0.54310 0.55011 0.55188 0.55190 0.55853 0.55854 0.57071 0.57075 0.57904 0.58642 0.58644 0.61086 0.61087 0.61812 0.63735 0.63738 0.66053 0.66056 0.66681 0.66684 0.67118 0.68335 0.69450 0.69748 0.70600 0.70767 0.72397 0.72397 0.73821 0.73822 0.74570 0.74571 0.75463 0.75466 0.77754 0.78093 0.79398 0.79438 0.79440 0.80163 0.80336 0.80338 0.80826 0.80828 0.82856 0.83923 0.83925 0.86358 0.86363 0.86999 0.87000 0.88705 0.88818 0.90839 0.91505 0.91507 0.91567 0.92953 0.94003 0.94397 0.94401 0.95475 0.95476 0.96810 0.96814 0.97535 0.99823 0.99828 1.00456 1.00517 1.04317 1.04319 1.04399 1.05899 1.05900 1.06179 1.06183 1.06499 1.06505 1.06545 1.06776 1.09479 1.11021 1.11022 1.11606 1.11610 1.12328 1.12331 1.12948 1.12949 1.16594 1.16730 1.16857 1.18543 1.18750 1.18753 1.19160 1.19164 1.22260 1.22263 1.22265 1.25278 1.25281 1.27514 1.27516 1.29151 1.29404 1.29444 1.29560 1.29565 1.32520 1.32525 1.32928 1.33339 1.33348 1.36766 1.37011 1.37014 1.37429 1.38445 1.38450 1.38935 1.38942 1.39958 1.40841 1.42288 1.42394 1.43999 1.44007 1.44742 1.44745 1.46322 1.46323 1.47516 1.48368 1.48909 1.49746 1.49747 1.51325 1.51863 1.51865 1.51994 1.51999 1.53014 1.54403 1.55645 1.55650 1.57680 1.58239 1.58252 1.58383 1.58392 1.59374 1.61223 1.61232 1.62317 1.62323 1.63752 1.64524 1.64530 1.67276 1.67618 1.67709 1.67718 1.69616 1.71062 1.71065 1.73141 1.73551 1.73553 1.73963 1.75594 1.75598 1.76711 1.79117 1.79124 1.79510 1.79515 1.81985 1.82994 1.85097 1.85101 1.87629 1.87632 1.89069 1.90698 1.90701 1.91366 1.94129 1.95288 1.95294 1.95423 1.95432 1.95929 1.98879 1.99115 1.99123 2.01342 2.01350 2.03712 2.04271 2.04278 2.05199 2.06295 2.09467 2.09776 2.09783 2.09899 2.15112 2.15123 2.19344 2.19349 2.19862 2.19878 2.21367 2.21865 2.21876 2.22443 2.24902 2.26903 2.26911 2.29364 2.29373 2.29568 2.29575 2.35006 2.36787 2.38020 2.39866 2.39875 2.40867 2.40872 2.43041 2.43045 2.43709 2.45315 2.47449 2.47463 2.48094 2.48101 2.51554 2.56606 2.56613 2.67135 2.67143 2.68377 2.70286 2.70298 2.72378 2.73847 2.73853 2.74619 2.79769 2.79777 2.88827 2.92571 2.99189 2.99200 2.99841 3.03197 3.10149 3.10170 3.12681 3.13899 3.16019 3.16024 3.17983 3.17990 3.18798 3.18800 3.26348 3.30504 3.31050 3.31058 3.31755 3.31760 3.38808 3.38818 3.39827 3.40311 3.41036 3.44622 3.44630 3.45200 3.46093 3.48958 3.48965 3.49643 3.49645 3.51977 3.53525 3.54905 3.54917 3.56298 3.56306 3.57701 3.58512 3.58796 3.58802 3.59652 3.60749 3.61949 3.61952 3.65684 3.65693 3.70203 3.70215 3.72871 3.73736 3.74443 3.74455 3.76975 3.79670 3.79676 3.80046 3.80585 3.83822 3.83834 3.84494 3.85143 3.85151 3.87703 3.88110 3.89134 3.89146 3.93636 3.93639 3.93797 3.93811 3.99740 3.99746 4.00163 4.00446 4.00448 4.02243 4.02835 4.02839 4.03006 4.03012 4.05931 4.08420 4.14271 4.14279 4.15002 4.16181 4.16191 4.17022 4.20812 4.20823 4.21245 4.21622 4.21633 4.23924 4.24551 4.24594 4.24601 4.26802 4.26827 4.28954 4.28968 4.30210 4.30680 4.30685 4.36676 4.40907 4.47568 4.49164 4.49173 4.49380 4.53779 4.53784 4.55314 4.55335 4.56127 4.59757 4.59764 4.61000 4.64067 4.64075 4.64271 4.68106 4.69332 4.69346 4.71837 4.76306 4.78091 4.78112 4.79365 4.79918 4.81471 4.81483 4.85484 4.86091 4.86099 4.89597 4.89600 4.89714 4.92378 4.92390 4.92488 4.92504 4.97465 4.99303 4.99397 4.99406 4.99674 5.00723 5.00747 5.01344 5.03045 5.05713 5.05738 5.05944 5.08445 5.08456 5.12848 5.12860 5.23019 5.24166 5.24176 5.27421 5.29006 5.29011 5.30248 5.30257 5.30994 5.32515 5.32518 5.34774 5.36558 5.36579 5.38346 5.41841 5.42870 5.42893 5.44314 5.44336 5.52898 5.53538 5.53546 5.53883 5.56112 5.56121 5.60802 5.64696 5.64723 5.69238 5.69246 5.70838 5.70853 5.71609 5.71628 5.71791 5.77169 5.80937 5.84806 5.84823 5.87799 5.87814 5.95366 5.99702 6.02095 6.02113 6.04073 6.04087 6.04756 6.18288 6.19251 6.19270 6.23524 6.23539 6.36613 6.40766 6.40775 6.44544 6.44555 6.51782 6.54108 6.54127 6.55372 6.55393 6.73153 6.73645 6.76569 6.76582 6.82445 6.83110 6.83125 14.89573 15.97475 17.65241 17.65298 17.80503 19.12671 19.12960 19.38007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C N C C H H H H H H H H H H H H -0.238668 -0.340328 -0.340377 -0.340657 -0.340595 -0.238696 -0.340731 -0.340757 0.211588 0.208293 0.208832 0.211039 0.211595 0.208710 0.208935 0.211398 0.211480 0.208736 0.208551 0.211653 0.00000 0.0001 0.0013 0.0019 0.0023 -59.5795 -47.2126 -47.2143 0.0050 -0.0082 0.0021 -8.2440 4.1229 4.1212 0.0050 -0.0082 0.0021 0.4454 -1.1113 -3.4047 0.1166 0.1897 -0.9732 0.1186 1.6940 0.3079 -0.0006 -417.4447 -345.8127 -346.0102 0.0253 -0.0401 -0.0175 -0.0318 0.0343 0.0968 -115.0993 -115.1297 -115.2694 0.0037 -0.0252 0.0119 GINC-G2NODEN7 G23BLIMBURG 2025-02-14T00:00:00.000 0 DABCO 0 1 Version=ES64L-G09RevD.01 HF=-345.4964553 RMSD=6.407e-09 Dipole=0.0000431,0.0005083,0.0007463 Quadrupole=-6.1292374,3.0652463,3.0639911,0.003692,-0.0060963,0.0015381 PG=C01 [X(C6H12N2)] 0 1.284388 -0.00363 0.017323 0 0.779524 1.35313 -0.263467 0 -0.783002 1.353311 -0.266739 0 0.777678 -0.438841 1.332016 0 -0.784764 -0.436076 1.331671 0 -1.289373 -0.002578 0.015606 0 -0.783317 -0.925588 -1.017252 0 0.778953 -0.924485 -1.017765 0 1.182147 1.672553 -1.230906 0 1.178235 2.028124 0.50155 0 -1.181407 1.669807 -1.236876 0 -1.184824 2.03075 0.49449 0 1.179127 0.239808 2.09256 0 1.17614 -1.438902 1.534634 0 -1.184068 0.246328 2.089978 0 -1.186912 -1.434083 1.537155 0 -1.183878 -0.604689 -1.984953 0 -1.182899 -1.923437 -0.806146 0 1.178327 -0.599851 -1.984709 0 1.180184 -1.922419 -0.810193