Gaussian 09 20-Feb-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 44 44 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=n,n-DiMethylFormamide) nosymm Int=Grid=UltraFine 264.1940999999999 1 1 AuxInfo=1/0/N:21,17,16,18,15,19,7,9,11,6,10,12,13,4,14,3,2,8,5,1,20/E:(3,4)(5,6)(7,8,9)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1/rA:44nO1C3C3CN4CCNCCCCC3C3C3C3C3C3C3OCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s3;s13;s14;s15;s16;s17;s14s18;s2;s20;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.6131,-2.8624,-1.2046;.6002,-2.9085,-1.0733;1.3634,-2.3063,.0637;2.861,-2.1851,-.0427;3.3429,-.8956,-.7051;2.7398,-.6786,-2.0772;3.4364,.5445,-2.7321;4.2981,1.2444,-1.7705;5.397,.3517,-1.3788;4.8502,-.9998,-.8544;3.51,1.5856,-.5786;3.0222,.3093,.1554;.6255,-1.9134,1.1267;1.0659,-1.3441,2.4074;2.1379,-1.8631,3.1548;2.5088,-1.2696,4.3617;1.8232,-.1469,4.8365;.741,.363,4.112;.3537,-.2422,2.9167;1.4075,-3.5413,-1.9447;.7754,-4.1277,-3.1046;3.2799,-2.9952,-.6364;3.34,-2.1869,.9314;1.6745,-.5029,-1.9292;2.8882,-1.5961,-2.6442;2.6801,1.2389,-3.1046;4.0533,.2204,-3.5733;5.9858,.8489,-.6047;6.0395,.1771,-2.2449;5.2475,-1.2577,.1276;5.0296,-1.8231,-1.547;2.6558,2.1894,-.8931;4.1261,2.1835,.0966;1.9456,.317,.3118;3.5264,.1494,1.1083;-.453,-1.9985,1.0082;2.6573,-2.7523,2.8151;3.3305,-1.6886,4.9347;2.1195,.3168,5.7726;.1933,1.2245,4.4822;-.4937,.147,2.3593;.2835,-3.353,-3.6974;.0478,-4.8828,-2.8004;1.5843,-4.5857,-3.6727; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3347358.1.iqtc04.q/Gau-17506.inp" -scrdir="/scratch/3347358.1.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=148,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=148/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 adduct 1, positively charged 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 16 12 12 12 14 12 12 14 12 12 12 12 12 12 12 12 12 12 12 16 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 44 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= 1495 RedAO= T EigKep= 1.01D-06 NBF= 1495 NBsUse= 1483 1.00D-06 EigRej= 8.36D-07 NBFU= 1483 Grimme-D3(BJ) -0.0978891782 PCM (using non-symmetric T matrix) SMD-Coulomb. 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 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999999 AuxInfo=1/0/N:21,17,16,18,15,19,7,9,11,6,10,12,13,4,14,3,2,8,5,1,20/E:(3,4)(5,6)(7,8,9)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1/rA:44nO1C3C3CN4CCNCCCCC3C3C3C3C3C3C3OCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s3;s13;s14;s15;s16;s17;s14s18;s2;s20;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.6131,-2.8624,-1.2046;.6002,-2.9084,-1.0733;1.3634,-2.3063,.0637;2.861,-2.1851,-.0427;3.3429,-.8956,-.7051;2.7398,-.6786,-2.0772;3.4364,.5445,-2.7321;4.2981,1.2444,-1.7705;5.397,.3517,-1.3788;4.8502,-.9998,-.8544;3.51,1.5855,-.5785;3.0222,.3093,.1554;.6255,-1.9134,1.1267;1.0659,-1.3441,2.4074;2.1379,-1.8631,3.1548;2.5088,-1.2696,4.3618;1.8232,-.1469,4.8365;.741,.363,4.112;.3537,-.2422,2.9167;1.4075,-3.5413,-1.9447;.7754,-4.1277,-3.1046;3.2799,-2.9952,-.6364;3.34,-2.1869,.9313;1.6745,-.5029,-1.9292;2.8882,-1.5961,-2.6442;2.6801,1.2389,-3.1046;4.0533,.2204,-3.5733;5.9858,.8489,-.6047;6.0395,.1771,-2.2449;5.2475,-1.2577,.1276;5.0296,-1.8231,-1.5469;2.6558,2.1893,-.8931;4.1261,2.1835,.0966;1.9456,.317,.3118;3.5264,.1494,1.1083;-.453,-1.9985,1.0081;2.6573,-2.7523,2.8151;3.3305,-1.6886,4.9347;2.1195,.3168,5.7726;.1933,1.2245,4.4822;-.4937,.147,2.3593;.2835,-3.353,-3.6974;.0478,-4.8828,-2.8004;1.5843,-4.5857,-3.6727; 0.000000 1.221303 0.000000 2.413414 1.495972 0.000000 3.725383 2.587789 1.506288 0.000000 4.446092 3.421874 2.549406 1.527628 0.000000 4.095372 3.249218 3.021129 2.534415 1.514428 0.000000 5.508025 4.766331 4.498999 3.874877 2.488297 1.552479 0.000000 6.426986 5.604151 4.958268 4.100240 2.574360 2.494100 1.468771 0.000000 6.817789 5.807829 5.041422 3.827768 2.495823 2.934293 2.390112 1.468963 0.000000 5.782666 4.663976 3.835009 2.453641 1.518198 2.460098 2.812399 2.486063 1.549417 0.000000 6.097234 5.376572 4.490756 3.863412 2.490015 2.822334 2.393147 1.469059 2.392368 2.925055 0.000000 5.012500 4.210686 3.098650 2.507452 1.514977 2.457663 2.926520 2.492220 2.827554 2.464676 1.550902 0.000000 2.805350 2.414777 1.352366 2.537528 3.431576 4.032354 5.369634 5.643903 5.846010 4.754704 4.844678 3.410036 0.000000 4.262752 3.844417 2.550893 3.151592 3.882436 4.832815 5.966630 5.882367 5.997466 5.007794 4.844837 3.410671 1.469063 0.000000 5.250797 4.618886 3.217272 3.294016 4.157729 5.398027 6.491408 6.211406 6.006757 4.916824 5.264377 3.807622 2.530372 1.406021 0.000000 6.577798 5.989020 4.567217 4.512346 5.148633 6.470110 7.380687 6.864862 6.627589 5.723878 5.793180 4.522195 3.798211 2.430372 1.395180 0.000000 7.057183 6.636811 5.258631 5.388635 5.794734 6.994376 7.769442 7.191174 7.186858 6.501968 5.930378 4.853718 4.279813 2.811937 2.423267 1.398490 0.000000 6.364190 6.132671 4.888846 5.314934 5.617650 6.586762 7.357949 6.930572 7.199108 6.588380 5.582363 4.567431 3.755912 2.434233 2.796963 2.419277 1.398604 0.000000 4.978490 4.805215 3.663261 4.338163 4.741299 5.551839 6.483168 6.303850 6.651291 5.917206 5.051750 3.879495 2.463866 1.407451 2.422223 2.790696 2.419487 1.394612 0.000000 2.256460 1.345914 2.358175 2.751295 3.504535 3.160251 4.629208 5.593625 5.602809 4.415843 5.707107 4.673842 3.563075 4.887240 5.417997 6.792988 7.594652 7.236792 5.968911 0.000000 2.671881 2.375557 3.701557 4.183148 4.774484 4.100024 5.389645 6.561133 6.663490 5.608084 6.819068 5.946646 4.778068 6.181816 6.794459 8.180432 8.944535 8.499790 7.178508 1.445256 0.000000 3.936498 2.716430 2.153529 1.088217 2.101645 2.781045 4.116568 4.505270 4.029313 2.548521 4.586895 3.407822 3.365239 4.110023 4.118120 5.343559 6.339303 6.345902 5.363413 2.348550 3.694182 0.000000 4.543791 3.470721 2.161962 1.085446 2.084504 3.418518 4.570623 4.471181 4.001554 2.622663 4.066899 2.633261 2.735276 2.839093 2.548286 3.646920 4.659628 4.834586 4.079418 3.720317 5.160707 1.764883 0.000000 3.365274 2.770011 2.705690 2.792236 2.106286 1.089792 2.201373 3.156257 3.858834 3.389275 3.091171 2.611867 3.525421 4.459183 5.283177 6.392197 6.776687 6.173906 5.029481 3.050073 3.915153 3.234237 3.713837 0.000000 3.991863 3.069938 3.187825 2.667481 2.111306 1.088739 2.211428 3.289365 3.418965 2.721836 3.844027 3.389148 4.409132 5.376135 5.853420 7.023805 7.693814 7.354883 6.259445 2.542683 3.329334 2.478350 3.652073 1.783080 0.000000 5.592505 5.064847 4.933647 4.596968 3.279258 2.176289 1.092220 2.097126 3.338715 3.845086 2.681422 3.407184 5.662415 6.297645 7.006920 7.878388 8.106548 7.523724 6.622902 5.080857 5.694564 4.937610 5.334854 2.329589 2.879724 0.000000 6.073703 5.288032 5.181496 4.435445 3.158626 2.184499 1.092341 2.087744 2.576505 3.084873 3.335756 3.869632 6.196240 6.865936 7.299119 8.220146 8.708198 8.369878 7.484769 4.878803 5.465343 4.423115 5.157088 2.980796 2.349583 1.772776 0.000000 7.594689 6.583435 5.636370 4.391488 3.168346 3.877915 3.334417 2.088975 1.092337 2.183972 2.583171 3.106690 6.273832 6.171478 6.024553 6.422102 6.922815 7.070405 6.731397 6.483052 7.626528 4.701091 4.309916 4.708452 4.442180 4.162872 3.597524 0.000000 7.387681 6.362283 5.776064 4.531265 3.285332 3.412985 2.673678 2.096809 1.092411 2.175601 3.340444 3.857798 6.711893 6.978137 6.967201 7.629351 8.247925 8.277571 7.690690 5.947398 6.854234 4.501825 4.792081 4.428940 3.637916 3.626567 2.389841 1.773283 0.000000 6.220621 5.075809 4.023613 2.565939 2.109943 3.388955 3.834885 3.280992 2.209565 1.090283 3.406112 2.721774 4.773961 4.763395 4.381752 5.042652 5.927289 6.229757 5.723583 4.924863 6.219567 2.733840 2.268811 4.191265 3.655640 4.824130 4.160267 2.349341 2.883590 0.000000 5.747820 4.584915 4.033450 2.663924 2.100911 2.614231 3.090060 3.161441 2.212033 1.090735 3.855604 3.387418 5.152950 5.619330 5.519971 6.447763 7.337484 7.429291 6.654901 4.028610 5.082841 2.294439 3.021403 3.625718 2.416828 4.162028 3.038938 2.990289 2.346892 1.780823 0.000000 6.025177 5.499563 4.774583 4.461052 3.166159 3.103898 2.587805 2.088004 3.335698 3.871335 1.092354 2.183601 5.003428 5.089860 5.751186 6.292835 6.243388 5.661516 5.072212 5.958512 6.952045 5.228289 4.790411 3.047106 4.177311 2.407196 3.607351 3.601228 4.162405 4.431818 4.707653 0.000000 7.043794 6.303094 5.271847 4.550248 3.276808 3.852179 3.341272 2.097033 2.673493 3.400312 1.092265 2.175936 5.486377 5.210470 5.448012 5.721144 5.762032 5.558443 5.298000 6.658173 7.829837 5.298382 4.518306 4.163156 4.830151 3.637487 4.162622 2.394029 3.628957 3.619485 4.423870 1.772439 0.000000 4.353717 3.759243 2.698518 2.687744 2.111159 2.707256 3.397036 3.275743 3.843400 3.395632 2.202156 1.087983 2.716827 2.815048 3.587762 4.385914 4.550011 3.986744 3.103608 4.501941 5.726784 3.694587 2.932134 2.401680 3.645061 3.614101 4.421088 4.176868 4.828705 3.662778 4.188790 2.337118 2.878399 0.000000 5.617527 4.761602 3.435180 2.686549 2.101022 3.384068 3.861781 3.175223 3.118638 2.631555 2.215461 1.089910 3.559630 3.157903 3.188470 3.692431 4.109499 4.101956 3.672888 5.237566 6.603819 3.604653 2.350379 3.616924 4.187570 4.433102 4.711719 3.077687 4.190511 2.429767 3.633291 2.987500 2.349644 1.778080 0.000000 2.380798 2.503950 2.070231 3.481620 4.308154 4.631951 5.965190 6.388284 6.741175 5.708726 5.573906 4.257992 1.088300 2.166399 3.367322 4.533194 4.823410 4.078751 2.716238 3.815876 4.791341 4.199061 3.798456 3.923123 4.966377 6.100178 6.798523 7.222665 7.580749 5.815411 6.051263 5.551354 6.268074 3.405798 4.523211 0.000000 5.183202 4.401773 3.072948 2.920646 4.038445 5.314258 6.499824 6.300310 5.893240 4.620067 5.573259 4.071991 2.771750 2.163714 1.084437 2.147735 3.401459 3.880682 3.408472 4.983975 6.362050 3.515566 2.081922 5.341749 5.585153 7.139602 7.183152 5.978540 6.754601 4.020607 5.051602 6.178288 5.823281 4.024117 3.476886 3.675187 0.000000 7.390605 6.711093 5.289352 5.024057 5.695251 7.108808 7.986111 7.382281 6.949370 6.024683 6.414669 5.189271 4.676344 3.410884 2.149633 1.085875 2.158361 3.404675 3.876318 7.379462 8.781105 5.722454 4.034234 7.159721 7.592339 8.580452 8.749430 6.646356 7.897211 5.193069 6.701972 7.032584 6.247671 5.226010 4.249436 5.461563 2.465261 0.000000 8.139752 7.718601 6.327962 6.373890 6.702723 7.936864 8.609041 7.905947 7.866730 7.287380 6.624167 5.689253 5.365583 3.897820 3.406619 2.158397 1.085890 2.158708 3.403893 8.657260 10.018193 7.306881 5.585286 7.758058 8.665559 8.942536 9.544307 7.476656 8.925546 6.642920 8.162287 6.944444 6.302965 5.463494 4.874671 5.888818 4.296013 2.488049 0.000000 7.049309 6.936193 5.775680 6.262325 6.428298 7.289167 7.938941 7.479715 7.886203 7.423803 6.061555 5.249953 4.614331 3.415270 3.882836 3.405341 2.159347 1.085886 2.151208 8.092722 9.302914 7.316616 5.843618 6.803266 8.124287 7.984033 8.988842 7.718212 8.973805 7.118173 8.308329 5.990775 5.968301 4.613708 4.862997 4.782734 4.966462 4.305003 2.489803 0.000000 4.666080 4.723938 3.838913 4.739469 5.019688 5.551535 6.444094 6.420362 6.979692 6.340329 5.170137 4.152784 2.648958 2.158312 3.405641 3.877027 3.404501 2.154744 1.086401 5.978526 7.052517 5.752198 4.709948 4.849227 6.285770 6.412500 7.475076 7.159750 7.992648 6.317811 7.046068 4.966791 5.532656 3.189248 4.210295 2.535866 4.306131 4.962539 4.302088 2.477823 0.000000 2.694147 2.680200 4.050634 4.622153 4.934809 3.976258 5.105155 6.400487 6.726689 5.871500 6.672829 5.979713 5.045937 6.474260 7.253309 8.616354 9.245308 8.660470 7.309448 2.090601 1.092437 4.298367 5.668086 3.630974 3.313638 5.213526 5.195785 7.728967 6.906711 6.607693 5.430490 6.648989 7.733911 5.683733 6.773353 4.951647 6.957554 9.304126 10.320753 9.373739 7.038290 0.000000 2.658038 2.680622 4.070874 4.774556 5.580766 5.044245 6.398578 7.527809 7.618018 6.475088 7.665650 6.673932 4.957135 6.378044 6.996474 8.390889 9.159759 8.705122 7.369753 2.092971 1.091850 4.323421 5.659704 4.752649 4.346731 6.670568 6.533279 8.540062 7.861990 6.982139 5.979182 7.775193 8.657810 6.350151 7.259584 4.803580 6.548379 8.989429 10.238296 9.505552 7.225936 1.788929 0.000000 3.726898 3.246257 4.382392 4.535409 5.051331 4.375612 5.534747 6.706216 6.646541 5.609592 7.167021 6.378324 5.576309 6.909712 7.371137 8.740905 9.600288 9.262930 7.987525 2.026814 1.089388 3.824126 5.480353 4.440340 3.419861 5.953951 5.404118 7.636809 6.676197 6.239923 4.901105 7.401013 8.154203 6.327950 7.003673 5.723123 6.826699 9.248216 10.655233 10.109178 7.943655 1.792235 1.791632 0.000000 0.3657916 0.2588583 0.1770630 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= 1722 1722 1722 1722 1723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -921.411713355499 -921.141978642707 0.269734712791 -921.839000595550 -0.697021952843 -921.867215548234 -0.028214952684 -921.877075676038 -0.009860127804 -921.877917936728 -0.000842260691 -921.877996566502 -0.000078629773 -921.877998850993 -0.000002284491 -921.877999102375 -0.000000251383 -921.877999172430 -0.000000070054 -921.877999174905 -0.000000002475 -921.877999175767 -0.000000000862 -921.877999176166 -0.000000000400 -921.877999175339 0.000000000828 -921.877999174873 0.000000000465 -921.877999174596 0.000000000278 -921.877999174654 -0.000000000058 -921.877999174675 -0.000000000021 -921.877999174489 0.000000000186 -921.877999174507 -0.000000000018 -921.877999177475 -0.000000002968 -921.877999177628 -0.000000000153 -921.877999177151 0.000000000477 -921.877999177619 -0.000000000468 -921.877999177678 -0.000000000059 -921.877999177860 -0.000000000181 -921.877999177629 0.000000000231 -921.877999178247 -0.000000000618 -921.877999177611 0.000000000636 -921.877999177088 0.000000000523 -921.877999177422 -0.000000000333 -921.877999178037 -0.000000000615 -921.877999179149 -0.000000001112 -921.877999179119 0.000000000030 -921.877999179188 -0.000000000069 -921.877999178556 0.000000000632 -921.877999178576 -0.000000000020 -921.877999178870 -0.000000000294 -921.877999181276 -0.000000002406 -921.877999181133 0.000000000143 -921.877999177627 0.000000003506 -921.877999177850 -0.000000000223 -921.877999177806 0.000000000044 -921.877999177863 -0.000000000058 -921.877999177660 0.000000000204 -921.877999177642 0.000000000018 -921.877999178074 -0.000000000432 -921.877999178514 -0.000000000440 -921.877999178635 -0.000000000121 -921.877999178577 0.000000000058 -921.877999178668 -0.000000000091 -921.877999178233 0.000000000435 -921.877999178073 0.000000000159 -921.877999177930 0.000000000143 -921.877999178312 -0.000000000382 -921.877999177878 0.000000000433 -921.877999178550 -0.000000000672 -921.877999178774 -0.000000000224 -921.877999178174 0.000000000600 -921.877999177831 0.000000000343 -921.877999177832 -0.000000000001 -921.877999177499 0.000000000333 -921.877999178452 -0.000000000953 -921.877999178627 -0.000000000175 -921.877999179 65 9.156385625820e+02 -5.652784261981e+03 2.049162132288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 9015870 IEndB= 9015870 NGot= 4026531840 MDV= 4020514825 LenX= 4020514825 LenY= 4017520195 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. Direct -921.877999177523 -921.877999178 PT1001965.600S 2025-02-21T07:47:41.000 -10.23623 -10.22559 -10.22547 -10.22465 -10.22361 -10.21341 -10.21256 -10.20787 -10.20757 -10.20735 -10.20274 -10.18924 -10.18870 -10.18686 -10.18587 -10.18567 -1.11423 -1.02693 -1.02375 -0.93546 -0.87337 -0.83345 -0.78709 -0.78660 -0.77386 -0.75586 -0.73618 -0.72303 -0.67002 -0.66913 -0.66205 -0.63783 -0.61557 -0.59205 -0.55755 -0.54784 -0.53945 -0.53703 -0.53531 -0.52020 -0.50577 -0.49214 -0.48607 -0.46901 -0.46479 -0.45485 -0.44484 -0.43877 -0.43392 -0.43248 -0.43034 -0.42919 -0.42381 -0.42239 -0.41416 -0.40472 -0.40425 -0.39428 -0.39110 -0.37704 -0.36598 -0.35406 -0.35233 -0.34816 -0.34677 -0.34573 -0.31773 -0.30845 -0.29042 -0.26724 -0.25262 -0.24171 -0.07829 -0.02599 -0.01347 -0.01202 -0.00278 -0.00033 0.00285 0.01175 0.01267 0.01605 0.01656 0.02030 0.02303 0.02820 0.02878 0.03203 0.03608 0.03665 0.03921 0.04150 0.04525 0.04975 0.05311 0.05810 0.05853 0.06099 0.06306 0.06517 0.06715 0.06795 0.07242 0.07437 0.07690 0.07937 0.08009 0.08108 0.08320 0.08496 0.08602 0.08938 0.09009 0.09105 0.09486 0.09676 0.09892 0.09983 0.10191 0.10569 0.10756 0.10905 0.10997 0.11142 0.11390 0.11475 0.11661 0.12055 0.12270 0.12431 0.12490 0.12638 0.12838 0.13141 0.13349 0.13475 0.13613 0.13757 0.14041 0.14240 0.14417 0.14891 0.15099 0.15276 0.15393 0.15956 0.16160 0.16393 0.16456 0.16765 0.17074 0.17300 0.17644 0.17718 0.17883 0.18310 0.18468 0.18573 0.18684 0.18867 0.19038 0.19169 0.19422 0.19678 0.19800 0.19893 0.20190 0.20355 0.20427 0.20741 0.20986 0.21091 0.21367 0.21465 0.21780 0.21959 0.22178 0.22328 0.22575 0.22736 0.22929 0.23020 0.23514 0.23724 0.23862 0.24136 0.24211 0.24306 0.24516 0.24748 0.25042 0.25397 0.25555 0.25660 0.25788 0.26319 0.26425 0.26571 0.26931 0.27169 0.27435 0.27749 0.27804 0.28038 0.28324 0.28502 0.28791 0.28918 0.29366 0.29423 0.29776 0.29797 0.30165 0.30409 0.30763 0.30874 0.31064 0.31309 0.31602 0.31655 0.31796 0.31923 0.32347 0.32555 0.32772 0.33134 0.33238 0.33246 0.33360 0.33843 0.34210 0.34422 0.34646 0.34953 0.35157 0.35505 0.35736 0.36062 0.36276 0.36422 0.36693 0.36870 0.37020 0.37145 0.37424 0.37522 0.38025 0.38239 0.38426 0.38693 0.39068 0.39146 0.39431 0.39492 0.39831 0.40499 0.40540 0.40715 0.40816 0.41081 0.41365 0.41696 0.41912 0.41986 0.42276 0.42404 0.42719 0.43139 0.43221 0.43285 0.43617 0.43850 0.43956 0.44350 0.44540 0.44681 0.44739 0.45032 0.45108 0.45188 0.45530 0.45843 0.45995 0.46382 0.46481 0.46855 0.46960 0.46989 0.47369 0.47680 0.47799 0.48073 0.48362 0.48809 0.48878 0.49016 0.49239 0.49453 0.49769 0.49876 0.50340 0.50587 0.50856 0.51063 0.51417 0.51667 0.51743 0.52000 0.52258 0.52611 0.52751 0.52863 0.53190 0.53515 0.53669 0.53978 0.54084 0.54300 0.54791 0.54965 0.55259 0.55398 0.55655 0.55828 0.56154 0.56359 0.56883 0.57044 0.57242 0.57587 0.58032 0.58123 0.58722 0.58772 0.58987 0.59156 0.59696 0.59768 0.60157 0.60431 0.60728 0.60993 0.61292 0.61589 0.61686 0.62233 0.62323 0.62775 0.63260 0.63365 0.63630 0.63769 0.64043 0.64644 0.64934 0.65188 0.65412 0.65683 0.65983 0.66109 0.66422 0.67036 0.67422 0.67489 0.67592 0.68016 0.68704 0.69130 0.69367 0.69529 0.69842 0.69988 0.70620 0.71008 0.71055 0.71477 0.71640 0.71811 0.72175 0.72411 0.72557 0.73095 0.73683 0.73858 0.74239 0.74257 0.74688 0.74926 0.75300 0.75398 0.75702 0.76103 0.76472 0.76639 0.76753 0.77160 0.77266 0.77520 0.77756 0.77989 0.78288 0.78522 0.79319 0.79506 0.79660 0.79909 0.80038 0.80438 0.80946 0.81026 0.81151 0.81273 0.81397 0.81829 0.81883 0.82154 0.82404 0.82563 0.83079 0.83633 0.83804 0.84196 0.84279 0.84431 0.84676 0.85234 0.85700 0.86008 0.86139 0.86497 0.86933 0.86980 0.87248 0.87688 0.88223 0.88245 0.88293 0.88824 0.88900 0.89324 0.89683 0.89728 0.90040 0.90657 0.90700 0.90971 0.91261 0.91402 0.91822 0.92258 0.92426 0.93098 0.93383 0.93620 0.93791 0.94009 0.94542 0.94783 0.95099 0.95259 0.95578 0.95720 0.95948 0.96295 0.96719 0.96909 0.97011 0.97112 0.97300 0.97735 0.98230 0.98384 0.98524 0.98876 0.98910 0.99322 0.99501 1.00033 1.00321 1.00629 1.00718 1.00920 1.01495 1.01689 1.01957 1.02340 1.02585 1.02917 1.03018 1.03832 1.04134 1.04294 1.04414 1.04678 1.04949 1.05176 1.05530 1.05795 1.05840 1.06111 1.06599 1.07023 1.07149 1.07812 1.07829 1.08545 1.08587 1.08998 1.09172 1.09595 1.10026 1.10169 1.10400 1.10823 1.11021 1.11043 1.11709 1.11907 1.12024 1.12457 1.13157 1.13335 1.13738 1.13855 1.14196 1.14453 1.14506 1.15280 1.15511 1.16120 1.16245 1.16601 1.17335 1.17443 1.17699 1.18454 1.18663 1.19038 1.19623 1.19769 1.20170 1.20259 1.20530 1.20841 1.21068 1.21326 1.21669 1.22378 1.22702 1.22850 1.23105 1.23206 1.23503 1.23809 1.24104 1.24601 1.24806 1.25567 1.25799 1.26149 1.26588 1.26905 1.27137 1.27372 1.27887 1.28228 1.28472 1.28940 1.29415 1.29897 1.30239 1.30506 1.30644 1.30976 1.31446 1.31557 1.32152 1.32532 1.32841 1.33398 1.33650 1.33996 1.34199 1.34426 1.34612 1.34892 1.35190 1.35635 1.36007 1.36293 1.36788 1.36875 1.37479 1.37607 1.38013 1.38631 1.38779 1.39413 1.39694 1.40075 1.40630 1.40885 1.41450 1.41567 1.42136 1.42174 1.42485 1.43172 1.43323 1.43634 1.43927 1.44216 1.44361 1.45008 1.45181 1.45632 1.45971 1.46173 1.46572 1.46892 1.47415 1.47624 1.47913 1.48441 1.48577 1.48975 1.49161 1.49594 1.49950 1.50371 1.50754 1.51241 1.51479 1.51785 1.52126 1.52510 1.52921 1.52969 1.53420 1.53597 1.53764 1.54005 1.54383 1.54525 1.55040 1.55675 1.55754 1.56189 1.56549 1.56791 1.57074 1.57271 1.57544 1.57822 1.58479 1.58747 1.58950 1.59158 1.59612 1.59817 1.60168 1.60265 1.60703 1.61017 1.61140 1.61570 1.62271 1.62478 1.62618 1.62898 1.63325 1.63738 1.63932 1.64052 1.64524 1.64739 1.65093 1.65558 1.65880 1.66454 1.66529 1.66923 1.67489 1.67823 1.68097 1.68297 1.68914 1.69209 1.69675 1.69968 1.70693 1.71041 1.71207 1.71421 1.71884 1.72489 1.73003 1.73117 1.73295 1.73686 1.73983 1.74242 1.75000 1.75515 1.75965 1.76117 1.76586 1.77168 1.77438 1.77475 1.78044 1.78333 1.78545 1.78993 1.79186 1.79648 1.80074 1.80266 1.80662 1.81312 1.81929 1.82107 1.82464 1.83030 1.83353 1.83543 1.83854 1.84285 1.84633 1.84989 1.85712 1.85883 1.86140 1.86462 1.86757 1.86943 1.87892 1.88337 1.88444 1.88723 1.89582 1.89852 1.90284 1.90599 1.91462 1.91584 1.92069 1.92365 1.92866 1.93286 1.93446 1.93483 1.94207 1.95010 1.95415 1.95918 1.96114 1.96489 1.97247 1.97461 1.97942 1.98508 1.98607 1.98952 1.99418 1.99981 2.00096 2.00463 2.01132 2.01389 2.01764 2.02159 2.02295 2.02830 2.03567 2.03687 2.03879 2.04500 2.04799 2.05327 2.05691 2.05791 2.06223 2.07027 2.07251 2.07770 2.08137 2.08604 2.08810 2.09523 2.09995 2.10631 2.11028 2.11495 2.12435 2.13194 2.13761 2.14078 2.14371 2.14814 2.15563 2.15728 2.16586 2.17108 2.18024 2.18231 2.19151 2.19481 2.20056 2.20493 2.20888 2.21225 2.21412 2.22217 2.22496 2.22676 2.23516 2.23568 2.24125 2.25119 2.25316 2.25728 2.26740 2.27128 2.27485 2.28121 2.28622 2.29071 2.29391 2.29655 2.30440 2.30860 2.31257 2.32091 2.32388 2.32465 2.33502 2.34115 2.34371 2.35332 2.35697 2.36563 2.37158 2.37459 2.37901 2.38197 2.38545 2.38712 2.39870 2.40892 2.41162 2.41582 2.42367 2.43107 2.43485 2.44088 2.44551 2.45001 2.45866 2.46079 2.46368 2.46877 2.47716 2.47992 2.49241 2.49606 2.49960 2.50251 2.50787 2.51305 2.51381 2.52026 2.52805 2.53402 2.54462 2.54623 2.55614 2.55913 2.56531 2.57475 2.57913 2.58463 2.58596 2.60257 2.60715 2.61482 2.62170 2.63740 2.64776 2.65225 2.67516 2.67562 2.68231 2.68837 2.70086 2.70640 2.71089 2.72225 2.73265 2.73761 2.74431 2.75542 2.76261 2.77596 2.78579 2.79601 2.80369 2.81618 2.81947 2.82811 2.83854 2.85445 2.85932 2.87247 2.88078 2.89042 2.89553 2.90831 2.91349 2.92017 2.94239 2.95638 2.95814 2.96467 2.97730 2.97804 2.99922 3.01008 3.02805 3.04204 3.04571 3.06516 3.07019 3.08880 3.10040 3.10594 3.10953 3.12443 3.13567 3.13807 3.14540 3.15837 3.16319 3.16376 3.17580 3.17970 3.18753 3.18959 3.19973 3.20941 3.21404 3.22217 3.22347 3.23502 3.24263 3.24624 3.25358 3.25809 3.26399 3.26754 3.27184 3.27844 3.28029 3.28852 3.29078 3.30814 3.30963 3.31257 3.32257 3.32786 3.33359 3.33682 3.34431 3.34573 3.35142 3.35487 3.36042 3.36269 3.36814 3.37814 3.38058 3.38517 3.39490 3.39747 3.40640 3.41298 3.41628 3.41946 3.42747 3.43227 3.43592 3.44629 3.45023 3.45428 3.46067 3.46196 3.47050 3.47392 3.47621 3.48091 3.48780 3.49420 3.50015 3.50353 3.50739 3.51530 3.51923 3.52537 3.52874 3.53319 3.53838 3.54559 3.55025 3.55416 3.55500 3.56540 3.57122 3.57617 3.57957 3.58245 3.58826 3.59109 3.59746 3.60157 3.60453 3.60891 3.61089 3.61654 3.62500 3.62921 3.62979 3.63121 3.63281 3.64217 3.65102 3.65656 3.66016 3.66490 3.67074 3.67330 3.67899 3.68110 3.68321 3.68741 3.69870 3.70161 3.70208 3.70996 3.71213 3.71374 3.71989 3.72530 3.73239 3.73402 3.73994 3.74382 3.74927 3.75400 3.76123 3.76306 3.76721 3.77490 3.77840 3.78245 3.78570 3.79394 3.80202 3.81051 3.81570 3.81978 3.82184 3.82561 3.83693 3.83871 3.84502 3.84740 3.85160 3.85573 3.85842 3.86520 3.86708 3.87294 3.87607 3.87784 3.88303 3.88761 3.89247 3.89489 3.89925 3.91063 3.91863 3.92232 3.92435 3.92887 3.93393 3.93455 3.94362 3.94575 3.94832 3.95548 3.96265 3.96488 3.97007 3.97628 3.98181 3.98712 3.98922 3.99609 3.99744 4.00293 4.00486 4.00832 4.01428 4.01663 4.02580 4.03056 4.03512 4.04414 4.04680 4.05369 4.05918 4.06235 4.06904 4.07126 4.07750 4.07969 4.08810 4.09377 4.10029 4.10169 4.10797 4.11409 4.11604 4.12776 4.13010 4.13214 4.13882 4.14794 4.15178 4.15450 4.15661 4.16311 4.16745 4.17418 4.17876 4.18587 4.18985 4.19356 4.19654 4.20663 4.21020 4.21181 4.21769 4.22419 4.22929 4.23276 4.23775 4.24063 4.25518 4.26123 4.26471 4.26978 4.28080 4.29279 4.29622 4.30106 4.30420 4.31598 4.31945 4.33035 4.33390 4.33690 4.34741 4.34841 4.35228 4.36277 4.36544 4.37086 4.37916 4.38446 4.39240 4.39664 4.40624 4.41490 4.41854 4.42230 4.42921 4.43089 4.44187 4.44613 4.45437 4.46403 4.46663 4.48035 4.48145 4.48949 4.49249 4.50065 4.50958 4.51320 4.51723 4.52799 4.53140 4.53433 4.54005 4.54822 4.55558 4.56183 4.56995 4.58321 4.58774 4.59217 4.59682 4.60278 4.61190 4.61797 4.62433 4.62974 4.63622 4.64691 4.65427 4.66098 4.66341 4.67227 4.67931 4.69041 4.69284 4.69572 4.70646 4.71225 4.71713 4.72802 4.73403 4.73447 4.74111 4.76111 4.76378 4.77416 4.77639 4.78286 4.78575 4.79394 4.80050 4.80407 4.80792 4.81515 4.81788 4.81992 4.83028 4.83853 4.85011 4.85347 4.85861 4.86282 4.87664 4.88379 4.88685 4.88874 4.89575 4.90395 4.91280 4.91587 4.92545 4.92773 4.93517 4.94591 4.95080 4.95716 4.96126 4.96420 4.97782 4.98005 4.98822 4.99193 5.00344 5.00853 5.01102 5.01704 5.02282 5.03001 5.03910 5.04235 5.04917 5.05385 5.05677 5.06337 5.06939 5.07815 5.08997 5.09248 5.10406 5.10695 5.10823 5.12423 5.13154 5.13988 5.14130 5.15404 5.16119 5.17152 5.18517 5.19834 5.20082 5.21631 5.22880 5.23274 5.24239 5.25004 5.26024 5.26712 5.26867 5.27382 5.28167 5.28660 5.30198 5.31695 5.32754 5.33655 5.34301 5.35256 5.36226 5.36583 5.36829 5.37569 5.38289 5.38993 5.40761 5.41555 5.42204 5.42411 5.43163 5.44275 5.44580 5.45187 5.45797 5.46535 5.46973 5.47890 5.49222 5.49574 5.50783 5.51548 5.53506 5.54066 5.54305 5.55977 5.56652 5.56817 5.58494 5.59972 5.60739 5.61757 5.62772 5.63716 5.65487 5.66307 5.67571 5.68743 5.69118 5.70488 5.71710 5.73506 5.75320 5.76304 5.78025 5.78304 5.80235 5.81195 5.82453 5.82999 5.84961 5.86808 5.87842 5.88395 5.89476 5.90260 5.91194 5.93166 5.94327 5.96355 5.97872 6.00247 6.00914 6.01247 6.03713 6.04540 6.06822 6.08759 6.09909 6.11153 6.13293 6.14012 6.15852 6.17131 6.18476 6.19197 6.21082 6.21778 6.22106 6.24474 6.28285 6.29797 6.31399 6.31677 6.33543 6.34726 6.35327 6.39119 6.40132 6.41714 6.42807 6.45877 6.46694 6.47696 6.49490 6.51064 6.53036 6.53525 6.55446 6.55618 6.57188 6.59099 6.60000 6.61641 6.63938 6.66743 6.69008 6.71512 6.73997 6.75081 6.75493 6.76992 6.77730 6.78784 6.80173 6.81870 6.82123 6.86079 6.86768 6.89538 6.90115 6.91904 6.92699 6.92933 6.97463 7.13714 7.16642 7.20286 7.25306 7.27696 7.33410 7.41975 7.45235 7.48134 7.60169 7.89172 8.04875 15.12892 15.30135 15.49230 15.88509 16.46336 17.14500 17.61034 17.96302 18.39887 18.46904 18.51250 18.60105 18.68324 18.89450 19.26512 19.37427 19.55609 19.65837 19.90828 20.65833 21.32916 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O C C C N C C N C C C C C C C C C C C O C H H H H H H H H H H H H H H H H H H H H H H H -1.107252 0.654014 0.744389 -0.305723 1.944388 -0.605615 -0.717235 -0.504325 -0.372650 -0.639472 -0.611731 -0.691778 -0.641416 1.504832 -0.582506 -0.528146 -0.226924 -0.506549 -0.742394 -0.279235 -0.680791 0.185881 0.091618 0.338899 0.395205 0.249965 0.094524 0.117018 0.247135 0.202319 0.168032 0.139892 0.229261 0.519420 0.326995 0.095992 0.324667 0.360488 0.426050 0.339234 0.286040 0.271922 0.250901 0.234662 1.00000 17.6628 -4.7676 -1.7809 18.3814 -61.3723 -109.5696 -94.8062 -26.7019 -6.1623 13.6091 27.2104 -20.9869 -6.2235 -26.7019 -6.1623 13.6091 -552.2838 334.2523 -86.3884 -234.3073 46.4486 -37.4059 -200.5974 92.6954 -59.7303 25.9679 -4483.5910 -2608.2529 -3999.2468 -4.1755 105.3945 221.4392 38.6252 284.3818 72.2330 -1374.7961 -1493.2894 -1057.2031 17.7881 62.4170 -24.2264 GINC-G2NODEN18 G23BLIMBURG 2025-02-21T00:00:00.000 0 adduct 1, positively charged 1 1 Version=ES64L-G09RevD.01 HF=-921.8779992 RMSD=1.476e-07 Dipole=2.7007917,0.2015556,-0.9668946 Quadrupole=20.2302738,-15.6032309,-4.6270429,-19.8522126,-4.5815254,10.1180633 PG=C01 [X(C17H23N2O2)] 0 -0.613103 -2.862398 -1.204609 0 0.60025 -2.908448 -1.073331 0 1.363412 -2.306298 0.06374 0 2.861038 -2.18508 -0.042686 0 3.342907 -0.895628 -0.705078 0 2.739777 -0.678615 -2.077168 0 3.436356 0.544493 -2.73213 0 4.298094 1.244436 -1.770477 0 5.396988 0.351743 -1.378835 0 4.850154 -0.999773 -0.854364 0 3.510011 1.585549 -0.578545 0 3.022237 0.309334 0.155382 0 0.625495 -1.913373 1.126746 0 1.065948 -1.344134 2.407415 0 2.137867 -1.863083 3.154795 0 2.508765 -1.269605 4.361752 0 1.823172 -0.146941 4.836475 0 0.741001 0.363036 4.111959 0 0.353677 -0.242233 2.91673 0 1.407538 -3.541268 -1.944715 0 0.775439 -4.127664 -3.104609 0 3.279902 -2.995205 -0.636375 0 3.340042 -2.186851 0.931349 0 1.674462 -0.502937 -1.929221 0 2.888196 -1.596115 -2.644193 0 2.680089 1.238933 -3.104631 0 4.053308 0.220426 -3.573296 0 5.985791 0.848935 -0.604683 0 6.039475 0.177144 -2.244911 0 5.247464 -1.257717 0.127637 0 5.029596 -1.823079 -1.546947 0 2.655785 2.189345 -0.893134 0 4.126124 2.183548 0.096618 0 1.945588 0.316967 0.311831 0 3.526437 0.149431 1.108334 0 -0.452966 -1.998533 1.008148 0 2.657297 -2.752349 2.815087 0 3.33054 -1.688602 4.934685 0 2.119516 0.316836 5.772556 0 0.193283 1.224463 4.482224 0 -0.493712 0.146993 2.359324 0 0.283518 -3.353014 -3.697357 0 0.04784 -4.882763 -2.800368 0 1.584303 -4.585677 -3.672702