Gaussian 09 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 246.19869999999986 0 1 AuxInfo=1/0/N:6,7,34,21,30,32,17,19,28,29,15,16,26,25,27,14,1,5,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,20.1/rA:37nC3O1NHCCCHHHHHHC3C3C3C3HC3HC3HHHC2C2C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s5;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:.1502,-.1196,.2433;-.1939,-.664,1.2866;1.209,-.5032,-.5271;1.3635,.0557,-1.359;-.6688,1.1,-.2888;-.6925,2.1634,.8357;-2.1063,.5888,-.5615;.3129,2.5497,1.034;-1.3353,3.0016,.5481;-1.0803,1.7114,1.7525;-2.1128,-.1584,-1.362;-2.5058,.1316,.3481;-2.7519,1.4212,-.8588;2.1149,-1.5668,-.3349;3.0965,-1.751,-1.3238;2.0809,-2.4258,.7749;4.0305,-2.7767,-1.2059;3.1233,-1.085,-2.1841;3.0242,-3.4497,.877;1.3258,-2.2851,1.5352;4.0008,-3.6347,-.1033;4.7833,-2.9039,-1.9793;2.9893,-4.1099,1.7398;4.7293,-4.4352,-.0107;-.1088,1.6832,-1.5136;.3502,2.1644,-2.5299;.8962,2.7273,-3.7253;1.5869,3.9546,-3.6867;.7507,2.0611,-4.9584;2.1174,4.4979,-4.8549;1.7004,4.4708,-2.7381;1.286,2.6115,-6.1211;.2171,1.1158,-4.9921;1.9693,3.83,-6.0738;2.6476,5.4455,-4.814;1.1677,2.089,-7.0664;2.3848,4.2569,-6.9825; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2758046.1.iqtc04.q/Gau-23924.inp" -scrdir="/scratch/2758046.1.iqtc04.q/" mem=3GB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title 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 12 16 14 1 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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. NBasis= 1032 RedAO= T EigKep= 1.08D-06 NBF= 1032 NBsUse= 1025 1.00D-06 EigRej= 7.53D-07 NBFU= 1025 (5D, 7F) 4 8 9 10 11 12 13 18 20 22 23 24 31 33 35 36 37 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 5 6 7 14 15 16 17 19 21 25 26 27 28 29 30 32 34 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 3 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 2 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 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=131 37 37 37 1.00e+00 60 F Grimme-D3 -0.0315775954 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:6,7,34,21,30,32,17,19,28,29,15,16,26,25,27,14,1,5,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,20.1/rA:37nC3O1NHCCCHHHHHHC3C3C3C3HC3HC3HHHC2C2C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s5;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:.1502,-.1196,.2433;-.1939,-.6639,1.2866;1.209,-.5032,-.5271;1.3635,.0557,-1.359;-.6688,1.1,-.2888;-.6925,2.1634,.8357;-2.1063,.5888,-.5615;.3128,2.5497,1.034;-1.3353,3.0016,.5481;-1.0803,1.7114,1.7525;-2.1128,-.1584,-1.362;-2.5058,.1316,.3481;-2.7519,1.4212,-.8588;2.1149,-1.5668,-.3349;3.0965,-1.751,-1.3238;2.0809,-2.4258,.7749;4.0305,-2.7767,-1.2059;3.1233,-1.085,-2.1841;3.0242,-3.4497,.877;1.3258,-2.2851,1.5352;4.0008,-3.6347,-.1033;4.7833,-2.9039,-1.9793;2.9893,-4.1099,1.7398;4.7293,-4.4352,-.0107;-.1088,1.6832,-1.5136;.3502,2.1644,-2.5299;.8962,2.7273,-3.7253;1.5869,3.9546,-3.6867;.7507,2.0611,-4.9584;2.1174,4.4979,-4.8549;1.7003,4.4708,-2.7381;1.286,2.6115,-6.1211;.2171,1.1158,-4.9921;1.9693,3.83,-6.0738;2.6476,5.4455,-4.814;1.1677,2.089,-7.0664;2.3848,4.2569,-6.9825; 0.000000 1.226010 0.000000 1.364467 2.298570 0.000000 2.017498 3.153173 1.014040 0.000000 1.562484 2.412243 2.480556 2.523127 0.000000 2.504663 2.906192 3.547388 3.672388 1.547882 0.000000 2.498202 2.939705 3.490612 3.599919 1.549791 2.535746 0.000000 2.788670 3.263095 3.544041 3.612505 2.194324 1.095134 3.498928 0.000000 3.470114 3.909542 4.462442 4.427090 2.181941 1.094720 2.765361 1.776724 0.000000 2.672876 2.577777 3.916878 4.288928 2.170265 1.093281 2.768954 1.777599 1.783330 0.000000 2.774810 3.309502 3.442388 3.482887 2.195526 3.498249 1.095078 4.354094 3.773430 3.776515 0.000000 2.669896 2.618895 3.868929 4.229839 2.172084 2.766564 1.093632 3.776529 3.105965 2.549491 1.778494 0.000000 3.465686 3.936270 4.416108 4.364786 2.183416 2.768225 1.094636 3.774746 2.546327 3.114044 1.776772 1.783375 0.000000 2.507722 2.962203 1.410266 2.060570 3.855239 4.813135 4.745102 4.697471 5.792567 5.031171 4.572959 4.970094 5.734850 0.000000 3.714536 4.338434 2.398807 2.503737 4.834954 5.860261 5.755357 5.639458 6.762559 6.236747 5.447415 6.142057 6.669542 1.405469 0.000000 3.054350 2.922464 2.480359 3.350592 4.596098 5.362562 5.329776 5.286657 6.417113 5.297691 5.224468 5.268850 6.389473 1.403840 2.427176 0.000000 4.921117 5.340584 3.686550 3.893460 6.160655 7.133035 7.028659 6.870832 8.078225 7.417245 6.679854 7.320991 7.984020 2.427398 1.392256 2.801380 0.000000 3.957727 4.819396 2.597804 2.253612 4.769302 5.850780 5.725609 5.609385 6.636586 6.402073 5.380625 6.291181 6.523445 2.160723 1.088377 3.411800 2.154524 0.000000 4.444242 4.276029 3.734801 4.477266 5.974747 6.732260 6.685859 6.585491 7.793163 6.652100 6.498845 6.609597 7.752611 2.416820 2.781057 1.395908 2.409195 3.869432 0.000000 2.782190 2.235976 2.728021 3.722544 4.331824 4.934857 4.943145 4.965138 6.000479 4.669994 4.974011 4.683072 6.008024 2.153073 3.404992 1.080717 3.882079 4.301675 2.161926 0.000000 5.225257 5.324715 4.216662 4.706522 6.652607 7.518473 7.439365 7.289774 8.540447 7.605409 7.144595 7.531592 8.469503 2.808308 2.419836 2.432815 1.397417 3.406025 1.396067 3.414886 0.000000 5.844527 6.360524 4.544037 4.565022 6.972450 7.974167 7.853393 7.668562 8.871363 8.343240 7.448196 8.231822 8.760265 3.407747 2.145797 3.888117 1.086776 2.471090 3.398700 4.968797 2.160059 0.000000 5.120813 4.713057 4.617035 5.440439 6.681350 7.329966 7.303330 7.211919 8.408123 7.102785 7.160105 7.079802 8.384991 3.396527 3.867979 2.142963 3.396868 4.956348 1.086943 2.477679 2.155446 4.301719 0.000000 6.297394 6.335857 5.302828 5.771899 7.736630 8.582219 8.501113 8.329741 9.612387 8.639489 8.181172 8.563375 9.538645 3.894617 3.405152 3.415944 2.160412 4.304308 2.160228 4.312328 1.086312 2.494631 2.489505 0.000000 2.530581 3.654754 2.736771 2.200052 1.467590 2.467867 2.468628 2.723715 2.737368 3.407617 2.725919 3.408681 2.735585 4.110532 4.701439 5.188087 6.092558 4.307969 6.471287 5.205838 6.867146 6.722450 7.330956 7.943582 0.000000 3.598294 4.781374 3.444547 2.616193 2.682181 3.523461 3.520180 3.584901 3.607827 4.537723 3.581349 4.535682 3.601122 4.674857 4.932284 5.915060 6.301778 4.285785 7.090577 6.105374 7.269469 6.756010 8.035101 8.311308 1.214598 0.000000 4.940821 6.148845 4.556596 3.599351 4.111838 4.862614 4.857787 4.798249 4.828813 5.911468 4.792387 5.908003 4.819907 5.605331 5.537525 6.943406 6.816572 4.676393 7.991617 7.278895 7.951912 7.061798 8.999809 8.932670 2.644254 1.429664 0.000000 5.840236 7.016812 5.477030 4.546379 4.978214 5.371767 5.893632 5.087423 5.232678 6.459928 6.000740 6.902546 5.765397 6.480700 6.357421 7.801306 7.578689 5.478662 8.815772 8.140682 8.733023 7.757069 9.820926 9.683841 3.571694 2.464193 1.408840 0.000000 5.672268 6.878869 5.140268 4.165713 4.974378 5.972055 5.446431 6.028253 5.963090 6.965043 5.104977 6.518273 5.430004 6.033264 5.765932 7.400945 6.945746 4.819120 8.342131 7.835056 8.159538 7.056117 9.378683 9.083590 3.570543 2.463475 1.409078 2.429372 0.000000 7.154236 8.348917 6.675770 5.702873 6.337028 6.762254 7.180102 6.459948 6.584262 7.851595 7.195582 8.216447 7.010321 7.563807 7.244084 8.923814 8.360337 6.270038 9.840840 9.352505 9.605431 8.376352 10.878650 10.492310 4.903350 3.738122 2.429456 1.393308 2.795799 0.000000 5.688937 6.793531 5.465430 4.637751 4.793178 4.880772 5.856458 4.454742 4.708824 5.959201 6.153351 6.785674 5.714389 6.511541 6.531545 7.749206 7.765569 5.761811 8.806641 8.002770 8.828022 8.029166 9.764345 9.794409 3.541651 2.680636 2.158984 1.085897 3.411516 2.157643 0.000000 7.018138 8.233578 6.403078 5.405117 6.334112 7.246480 6.819645 7.221193 7.176436 8.270571 6.470926 7.897962 6.738866 7.185083 6.732296 8.576807 7.792589 5.704327 9.419847 9.088284 9.088409 7.733411 10.481997 9.942301 4.902653 3.737863 2.429974 2.796553 1.393215 2.419318 3.882433 0.000000 5.379585 6.538961 4.851870 3.954381 4.785986 5.990614 5.030504 6.195029 6.054735 6.893981 4.497743 6.074587 5.098241 5.699789 5.474124 7.019655 6.635449 4.601528 7.947991 7.443177 7.796417 6.788627 8.961676 8.717112 3.539491 2.679406 2.159297 3.411594 1.086029 3.881810 4.305389 2.157339 0.000000 7.669059 8.891014 7.079562 6.069717 6.919444 7.589723 7.582958 7.409726 7.446922 8.662545 7.400814 8.657122 7.435584 7.879198 7.414925 9.276472 8.461292 6.373232 10.120332 9.782919 9.772182 8.368332 11.186375 10.615649 5.451864 4.237279 2.807616 2.420787 2.420271 1.397834 3.407362 1.397788 3.406879 0.000000 7.923614 9.089336 7.472202 6.529595 7.096412 7.338053 8.016872 6.930774 7.112523 8.423738 8.122887 9.024527 7.809756 8.337769 8.010823 9.670313 9.084903 7.056166 10.566670 10.090674 10.318524 9.072469 11.592027 11.181824 5.713585 4.610885 3.411893 2.149092 3.882380 1.086581 2.481229 3.404996 4.968388 2.158064 0.000000 7.703585 8.899723 7.034428 6.061921 7.091314 8.118439 7.435299 8.158404 8.067162 9.108743 6.953634 8.503022 7.371805 7.718516 7.172428 9.094183 8.137336 6.142888 9.860130 9.651182 9.448383 7.992508 10.922173 10.248558 5.712098 4.610148 3.412312 3.883152 2.148983 3.405264 4.969028 1.086600 2.480637 2.158424 4.304614 0.000000 8.738396 9.962024 8.106338 7.093416 8.006002 8.658904 8.651827 8.454106 8.492662 9.735853 8.444730 9.730060 8.480931 8.841885 8.283881 10.243471 9.249255 7.218386 11.026003 10.792142 10.593010 9.058788 12.101539 11.386600 6.538423 5.323839 3.894175 3.404485 3.404153 2.157881 4.304570 2.157951 4.304281 1.086559 2.486855 2.487587 0.000000 0.4520961 0.1798072 0.1381765 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= 1142 1142 1142 1142 1142 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -825.906718454721 -826.121948918230 -0.215230463509 -826.396770326707 -0.274821408476 -826.105121089935 0.291649236772 -826.449014295019 -0.343893205084 -826.472148514785 -0.023134219766 -826.472626842454 -0.000478327669 -826.472644395539 -0.000017553085 -826.472651106085 -0.000006710546 -826.472651653842 -0.000000547757 -826.472651674465 -0.000000020623 -826.472651677700 -0.000000003235 -826.472651678086 -0.000000000386 -826.472651678090 -0.000000000005 -826.472651678162 -0.000000000071 -826.472651678153 0.000000000008 -826.472651678091 0.000000000062 -826.472651678187 -0.000000000095 -826.472651678268 -0.000000000081 -826.472651678 19 8.217029152006e+02 -4.636271058314e+03 1.629752191251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4132335 IEndB= 4132335 NGot= 402653184 MDV= 399905220 LenX= 399905220 LenY= 398537490 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. PT52425.500S Tue Mar 14 17:50:46 2023 -10.21158 -10.18970 -10.18939 -10.18696 -10.18642 -10.18612 -10.18509 -10.18274 -10.18047 -10.17967 -10.17736 -10.17348 -10.17254 -10.16953 -10.16851 -1.04730 -0.94846 -0.87140 -0.85371 -0.83123 -0.78706 -0.75759 -0.75084 -0.74803 -0.73081 -0.69319 -0.65813 -0.63445 -0.62153 -0.61637 -0.60294 -0.57097 -0.55013 -0.54054 -0.52340 -0.49227 -0.48711 -0.46739 -0.45514 -0.45314 -0.45091 -0.44296 -0.43667 -0.43219 -0.43185 -0.41911 -0.41232 -0.39491 -0.39274 -0.37735 -0.37287 -0.36984 -0.36667 -0.36381 -0.35893 -0.35285 -0.34877 -0.32276 -0.31465 -0.28136 -0.26972 -0.26877 -0.25991 -0.23809 -0.23019 -0.04778 -0.02731 -0.02542 -0.01770 -0.00439 0.01215 0.01534 0.02389 0.02740 0.02869 0.03246 0.03794 0.04150 0.04272 0.04689 0.05046 0.05948 0.06379 0.06512 0.06614 0.07123 0.07340 0.07985 0.08468 0.09221 0.10163 0.10229 0.10684 0.11123 0.11291 0.11956 0.12082 0.12681 0.12933 0.13222 0.13469 0.13847 0.14053 0.14228 0.14505 0.14749 0.14919 0.15568 0.16008 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0.50774 0.51267 0.51481 0.51741 0.52257 0.52371 0.52818 0.53018 0.53527 0.54028 0.54187 0.54232 0.55094 0.55177 0.55303 0.55487 0.56368 0.56466 0.56711 0.57266 0.57503 0.58094 0.58245 0.58776 0.58987 0.59452 0.59871 0.60008 0.60220 0.60661 0.61146 0.61296 0.61484 0.61783 0.62090 0.62265 0.62814 0.63193 0.63637 0.63751 0.64130 0.64296 0.64615 0.64770 0.64983 0.65305 0.65509 0.65850 0.65966 0.66343 0.66800 0.66849 0.67019 0.67510 0.67812 0.68110 0.68226 0.68342 0.68660 0.69243 0.69393 0.69646 0.70047 0.70266 0.70518 0.70841 0.70975 0.71059 0.71399 0.71550 0.71746 0.72028 0.72116 0.72324 0.72557 0.72861 0.73191 0.73487 0.73811 0.74181 0.74364 0.74808 0.74907 0.75458 0.75552 0.75739 0.76166 0.76377 0.76855 0.77051 0.77590 0.78136 0.78508 0.78897 0.79299 0.79427 0.79610 0.79828 0.80435 0.80853 0.81210 0.81491 0.81692 0.82239 0.82715 0.83006 0.83319 0.83814 0.84404 0.85390 0.85715 0.86472 0.86711 0.87202 0.87527 0.88513 0.88723 0.89383 0.89977 0.90137 0.90642 0.91023 0.92458 0.92678 0.92991 0.93272 0.93508 0.93671 0.94354 0.94974 0.95315 0.96267 0.96752 0.97408 0.97628 0.97872 0.98246 0.98916 0.99418 0.99611 1.00144 1.00316 1.01609 1.01978 1.02348 1.02604 1.03053 1.03534 1.04147 1.04470 1.04655 1.05241 1.05853 1.06147 1.07232 1.08623 1.09164 1.10136 1.10567 1.11197 1.11418 1.11923 1.12642 1.13227 1.13773 1.13882 1.14944 1.16190 1.16773 1.17530 1.17910 1.18429 1.18727 1.19104 1.19490 1.20367 1.21194 1.21379 1.22189 1.22618 1.23700 1.23902 1.24816 1.25338 1.25740 1.26411 1.26715 1.27705 1.27950 1.28488 1.29124 1.29892 1.29970 1.30463 1.31040 1.31813 1.31945 1.32255 1.33595 1.34162 1.34881 1.35029 1.35164 1.35895 1.36655 1.37682 1.38643 1.39472 1.40167 1.41422 1.41533 1.42310 1.42829 1.43135 1.43229 1.43590 1.44533 1.44993 1.45347 1.45712 1.46601 1.46905 1.47434 1.48438 1.48863 1.49177 1.49847 1.50256 1.50614 1.51233 1.51865 1.52217 1.52375 1.52963 1.53661 1.54497 1.55353 1.55895 1.56445 1.57269 1.57661 1.58650 1.59566 1.60065 1.60597 1.61682 1.62325 1.63124 1.63572 1.64044 1.64803 1.65288 1.67663 1.68031 1.68739 1.68947 1.69329 1.70893 1.72255 1.72653 1.73024 1.73312 1.73994 1.74698 1.75183 1.75782 1.76268 1.76839 1.77751 1.77876 1.78652 1.78967 1.80081 1.80499 1.81435 1.81688 1.82687 1.83014 1.83563 1.84112 1.84238 1.84588 1.86933 1.87413 1.87966 1.88543 1.89504 1.90764 1.91083 1.91586 1.92127 1.92347 1.92694 1.93276 1.94193 1.94969 1.97680 1.98172 2.00370 2.00771 2.02202 2.02853 2.03110 2.03924 2.04930 2.05473 2.05941 2.07290 2.09767 2.10606 2.10695 2.11808 2.12212 2.13015 2.13990 2.15374 2.16131 2.17161 2.18973 2.19516 2.20547 2.21085 2.21764 2.22360 2.22525 2.22968 2.23691 2.25583 2.26180 2.27356 2.28471 2.29903 2.30255 2.33868 2.34822 2.36581 2.37410 2.37647 2.38745 2.39006 2.39282 2.40076 2.41135 2.41566 2.44138 2.44917 2.46042 2.47188 2.48607 2.50664 2.52155 2.53247 2.53822 2.54661 2.55316 2.56393 2.59099 2.59371 2.60674 2.60863 2.63010 2.63394 2.63871 2.66205 2.69737 2.70126 2.70401 2.71682 2.72482 2.72586 2.72884 2.73097 2.73673 2.74771 2.75737 2.76160 2.77406 2.78373 2.80403 2.80829 2.81157 2.81859 2.82519 2.83706 2.84175 2.86329 2.86704 2.87541 2.88135 2.88747 2.89429 2.89845 2.90353 2.90666 2.91807 2.92362 2.92807 2.94220 2.95859 2.96473 2.97666 2.98422 2.98885 3.00408 3.00782 3.00959 3.01413 3.02386 3.02780 3.03262 3.03736 3.03955 3.05531 3.05644 3.06504 3.06848 3.08113 3.08177 3.08595 3.09200 3.09498 3.10252 3.11342 3.11606 3.11968 3.12323 3.12433 3.13050 3.13313 3.13663 3.14193 3.14397 3.15231 3.15484 3.15864 3.16088 3.16818 3.17467 3.17791 3.18181 3.19074 3.19229 3.19599 3.21169 3.21233 3.21727 3.22126 3.23284 3.23888 3.24788 3.25434 3.25914 3.26985 3.27787 3.28117 3.28441 3.28817 3.29605 3.30293 3.31335 3.31617 3.31795 3.33213 3.33328 3.34467 3.34790 3.35254 3.35772 3.36144 3.36941 3.37780 3.37943 3.38979 3.39314 3.40016 3.40393 3.41291 3.41909 3.42274 3.42550 3.42745 3.42986 3.43505 3.44061 3.45192 3.45380 3.45786 3.46267 3.46489 3.47064 3.47586 3.48170 3.48701 3.48960 3.49261 3.50451 3.51007 3.51567 3.52583 3.52903 3.53630 3.54210 3.54713 3.56494 3.56986 3.57274 3.57428 3.58342 3.58897 3.59384 3.59596 3.60133 3.60495 3.61098 3.62423 3.63029 3.63339 3.64765 3.65413 3.66287 3.67256 3.67931 3.68687 3.69286 3.69551 3.70939 3.71486 3.72544 3.73259 3.73682 3.74389 3.75224 3.75680 3.76224 3.76527 3.76854 3.77086 3.78066 3.78976 3.80226 3.80416 3.81845 3.83085 3.84378 3.84772 3.85412 3.85986 3.87138 3.87226 3.88330 3.88754 3.89072 3.89648 3.90658 3.91957 3.93017 3.94867 3.95434 3.96307 3.96825 3.97240 3.97922 3.98548 3.99023 3.99298 4.00842 4.02124 4.02446 4.03240 4.03431 4.03928 4.04169 4.05318 4.06816 4.08193 4.09719 4.10717 4.11126 4.12100 4.13681 4.13862 4.14198 4.14760 4.14969 4.15621 4.15946 4.16936 4.17216 4.19532 4.20753 4.21424 4.21794 4.22980 4.23470 4.23702 4.24040 4.25101 4.25162 4.26064 4.26153 4.26441 4.26770 4.27168 4.27523 4.27758 4.28234 4.29352 4.29700 4.30264 4.30961 4.31293 4.32778 4.34279 4.34927 4.35361 4.35766 4.36192 4.37069 4.38230 4.38690 4.39290 4.40315 4.40877 4.41403 4.42357 4.44894 4.46747 4.48449 4.49278 4.50136 4.52024 4.53148 4.54566 4.56159 4.58632 4.59169 4.59619 4.60616 4.61757 4.62233 4.63898 4.64845 4.65424 4.66119 4.68452 4.69237 4.70628 4.71380 4.72875 4.73974 4.74149 4.74840 4.74961 4.76450 4.76875 4.77512 4.78377 4.78887 4.79233 4.80660 4.80961 4.81342 4.82336 4.82396 4.83421 4.84518 4.85177 4.86261 4.87176 4.87603 4.88701 4.90627 4.91058 4.91946 4.92335 4.94405 4.95080 4.97703 4.98940 5.00028 5.01358 5.04331 5.04694 5.06976 5.07988 5.08831 5.10751 5.14103 5.14696 5.16083 5.16878 5.18378 5.20847 5.22052 5.24044 5.24335 5.24573 5.25147 5.26107 5.26406 5.29537 5.30989 5.32602 5.33118 5.34796 5.36490 5.37008 5.37635 5.38432 5.38700 5.40036 5.42865 5.43252 5.44356 5.44735 5.46261 5.46629 5.47331 5.49957 5.50619 5.54239 5.55854 5.57041 5.58592 5.59342 5.60532 5.62016 5.63323 5.65201 5.68376 5.69382 5.69847 5.70225 5.70960 5.72687 5.74796 5.74917 5.75919 5.79003 5.81629 5.82921 5.83729 5.84694 5.86733 5.88277 5.91547 5.94115 6.05055 6.09317 6.11143 6.13206 6.19480 6.20922 6.23316 6.27667 6.41080 6.55754 6.63593 6.65221 6.71054 6.81202 6.89264 6.95282 6.97479 7.28262 7.33560 22.94830 23.04649 23.11571 23.15602 23.21277 23.23675 23.24026 23.24656 23.31229 23.34269 23.36167 23.66317 23.71434 23.81724 23.89937 24.08965 24.19920 24.65234 33.28857 44.43317 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 C O N H C C C H H H H H H C C C C H C H C H H H C C C C C C H C H C H H H 0.151487 -0.708605 0.077597 0.112031 1.974218 -1.306110 -1.232420 0.207722 0.216184 0.211051 0.206138 0.222269 0.214898 0.187161 -0.300224 -0.072157 -0.093079 0.042749 -0.180257 0.214890 -0.168954 0.110369 0.098436 0.127984 -0.776618 -0.064346 0.663930 -0.151147 -0.074055 -0.152775 0.099909 -0.186095 0.104601 -0.129297 0.110319 0.114935 0.127262 0.00000 1.1717 1.9481 -3.6483 4.2986 -113.8454 -110.2598 -104.5745 0.9492 -7.1463 -4.3667 -4.2855 -0.6999 4.9854 0.9492 -7.1463 -4.3667 -424.7982 -154.0032 466.5160 -91.0552 -73.4663 178.7293 -98.6435 -26.3002 180.6519 -32.1027 -3105.1254 -4501.3627 -5195.4745 306.7436 827.3570 519.5572 1544.5540 615.4609 1454.2389 -1127.1077 -1483.9594 -1620.7289 566.2632 145.9659 313.7913 GINC-G8NODEN8 G1JESUS 14-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-826.4726517 RMSD=9.068e-09 Dipole=0.460967,0.7664278,-1.4353429 Quadrupole=-3.1861604,-0.5203503,3.7065107,0.7057039,-5.3131134,-3.246538 PG=C01 [X(C18H17N1O1)] 0 0.150185 -0.119624 0.243314 0 -0.19387 -0.663949 1.286596 0 1.208973 -0.50322 -0.527136 0 1.363497 0.055697 -1.359008 0 -0.668821 1.099979 -0.288808 0 -0.692542 2.16341 0.835687 0 -2.10625 0.588793 -0.561459 0 0.312846 2.549651 1.034006 0 -1.335308 3.001608 0.548133 0 -1.080313 1.711359 1.7525 0 -2.112801 -0.158417 -1.361978 0 -2.505798 0.131595 0.348135 0 -2.751897 1.421232 -0.858803 0 2.114902 -1.566785 -0.334855 0 3.096464 -1.751035 -1.323759 0 2.08094 -2.425836 0.77494 0 4.030547 -2.776692 -1.205883 0 3.123302 -1.084954 -2.184096 0 3.024231 -3.449719 0.877044 0 1.325838 -2.285146 1.535188 0 4.000823 -3.6347 -0.103289 0 4.783338 -2.903919 -1.979318 0 2.989315 -4.10994 1.739792 0 4.729343 -4.435173 -0.010682 0 -0.108776 1.683196 -1.513564 0 0.350212 2.164403 -2.529939 0 0.89621 2.727302 -3.725334 0 1.586868 3.954627 -3.68667 0 0.750736 2.061131 -4.958442 0 2.117404 4.497928 -4.854858 0 1.700349 4.470833 -2.738079 0 1.285958 2.611516 -6.121052 0 0.217113 1.11584 -4.992055 0 1.969291 3.829972 -6.073807 0 2.647567 5.445511 -4.813959 0 1.167717 2.088985 -7.066398 0 2.384809 4.256872 -6.982494