Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 232.19529999999992 0 2 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.0424,.0014,1.479;.0193,-1.3004,.8875;.4498,-1.5843,-.4365;-.3259,-2.436,1.6704;.4941,-2.8745,-.941;.7984,-.7772,-1.0708;-.2901,-3.7276,1.1759;-.6499,-2.2807,2.6976;.1211,-3.9935,-.1556;.8397,-3.0133,-1.9588;-.5855,-4.5395,1.8301;-.0282,1.2967,.8707;.2131,2.4416,1.6783;-.2974,1.5664,-.4982;.2389,3.7276,1.1686;.3933,2.2997,2.7421;-.2781,2.8508,-1.019;-.5816,.7539,-1.1573;.0177,3.9765,-.2105;-.516,2.9796,-2.0684;-.4235,-6.3703,.1056;.3963,-5.4863,-2.0803;-1.5016,-6.2209,.275;.0613,-6.4805,1.0827;-.3848,-5.0154,-2.6978;1.3656,-5.0783,-2.3901;.1779,-5.286,-.6559;.086,5.2578,-.7395;-.3761,5.4894,-2.0996;.1322,6.397,.165;-1.4438,5.252,-2.2324;.1975,4.8875,-2.8135;-.7531,6.4568,.8178;1.0225,6.3541,.8027;.4327,4.5484,1.8491;-.2875,-7.3078,-.4362;.4063,-6.5562,-2.2949;.1911,7.3164,-.4201;-.2226,6.539,-2.3565;-.1099,.0071,2.5669; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-79714.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 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 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 40 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 544 RedAO= T EigKep= 1.15D-06 NBF= 544 NBsUse= 539 1.00D-06 EigRej= 8.91D-07 NBFU= 539 Grimme-D3 -0.0339433612 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.0424,.0014,1.479;.0193,-1.3004,.8875;.4498,-1.5843,-.4365;-.3259,-2.436,1.6704;.4941,-2.8745,-.941;.7984,-.7772,-1.0708;-.2901,-3.7276,1.1759;-.6499,-2.2807,2.6976;.121,-3.9934,-.1556;.8397,-3.0133,-1.9588;-.5855,-4.5395,1.8301;-.0282,1.2967,.8706;.2131,2.4416,1.6783;-.2974,1.5664,-.4982;.2389,3.7276,1.1686;.3933,2.2997,2.7421;-.2781,2.8508,-1.019;-.5816,.7539,-1.1573;.0177,3.9765,-.2105;-.516,2.9796,-2.0684;-.4235,-6.3703,.1056;.3963,-5.4863,-2.0803;-1.5016,-6.2209,.275;.0613,-6.4805,1.0827;-.3848,-5.0154,-2.6978;1.3656,-5.0783,-2.3901;.1779,-5.286,-.6559;.086,5.2578,-.7395;-.3761,5.4894,-2.0996;.1322,6.3969,.165;-1.4437,5.252,-2.2324;.1975,4.8875,-2.8135;-.7531,6.4568,.8178;1.0225,6.3541,.8027;.4327,4.5483,1.8491;-.2875,-7.3078,-.4362;.4063,-6.5562,-2.2949;.1911,7.3164,-.4201;-.2226,6.539,-2.3565;-.1099,.0071,2.5669; 0.000000 1.431268 0.000000 2.534935 1.420843 0.000000 2.461341 1.421860 2.401248 0.000000 3.796776 2.459009 1.386059 2.772055 0.000000 2.795442 2.171537 1.084132 3.395559 2.123265 0.000000 3.749537 2.463779 2.782279 1.383467 2.413382 3.864933 0.000000 2.657387 2.164468 3.393557 1.088191 3.860150 4.307916 2.130376 0.000000 4.319452 2.889764 2.447622 2.441223 1.417076 3.411854 1.418702 3.415921 0.000000 4.656752 3.421754 2.124048 3.855227 1.083735 2.406405 3.407794 4.943386 2.174501 0.000000 4.586731 3.427212 3.865517 2.125422 3.408369 4.948258 1.083657 2.420532 2.177251 4.326187 0.000000 1.431163 2.597670 3.199611 3.829090 4.577593 2.958612 5.040450 4.064711 5.390878 5.228354 5.940775 0.000000 2.461635 3.829626 4.553747 4.907371 5.933077 4.273251 6.210108 4.907503 6.691937 6.586190 7.028297 1.421752 0.000000 2.534532 3.199927 3.238746 4.552319 4.532634 2.649745 5.552483 5.013710 5.586138 4.939715 6.541138 1.420889 2.400807 0.000000 3.749678 5.040686 5.553121 6.209793 6.935672 5.061675 7.473996 6.263156 7.834671 7.455309 8.334411 2.463586 1.383577 2.781437 0.000000 2.658384 4.066940 5.019117 4.908424 6.351967 4.916156 6.264835 4.697827 6.933533 7.108113 6.968781 2.164662 1.088183 3.393228 2.130438 0.000000 3.796700 4.577797 4.532073 5.931797 5.777706 3.784682 6.934984 6.346901 6.910055 6.043267 7.926456 2.459342 2.772066 1.386087 2.412781 3.860073 0.000000 2.794169 2.960201 2.655321 4.270524 3.790708 2.063000 5.060974 4.906473 4.902522 4.105434 6.078244 2.171041 3.394218 1.084132 3.863373 4.306365 2.123242 0.000000 4.319646 5.389937 5.582113 6.691513 6.906257 4.893499 7.833914 6.932126 7.970770 7.251846 8.777797 2.889980 2.441668 2.447500 1.418726 3.416223 1.417107 3.411778 0.000000 4.656005 5.229040 4.942220 6.583638 6.046666 4.103213 7.454126 7.099493 7.258672 6.145364 8.469959 3.421692 3.854745 2.123764 3.406954 4.942644 1.083708 2.405836 2.174906 0.000000 6.529163 5.148853 4.895087 4.235126 3.762697 5.844632 2.854286 4.847102 2.452365 4.138395 2.520290 7.715222 8.973762 7.960652 10.175264 9.098680 9.290560 7.237006 10.360965 9.599756 0.000000 6.555651 5.145059 4.234471 4.888097 2.851155 4.832916 3.763929 5.847958 2.451300 2.515358 4.141444 7.409335 8.775725 7.261261 9.771209 9.158432 8.431445 6.383487 9.653169 8.514969 2.496311 0.000000 6.503521 5.186414 5.080512 4.201711 4.081626 6.060918 2.914722 4.703137 2.789226 4.556247 2.466694 7.683747 8.941385 7.917700 10.139034 9.070640 9.244824 7.179534 10.321315 9.545241 1.101480 3.112679 0.000000 6.494810 5.183871 5.141106 4.105197 4.157606 6.140701 2.776738 4.555431 2.778883 4.677318 2.178158 7.780610 8.943242 8.208574 10.209981 8.941723 9.571064 7.600489 10.536682 9.987787 1.096325 3.332413 1.778352 0.000000 6.536945 5.178677 4.193154 5.073248 2.905541 4.691461 4.083284 6.054669 2.786233 2.460430 4.557270 7.259752 8.666907 6.940210 9.580081 9.149194 8.044073 5.974690 9.338198 8.020819 3.113895 1.101459 3.396742 4.078934 0.000000 6.538828 5.179533 4.106518 5.131302 2.777773 4.534584 4.157180 6.145983 2.778252 2.174124 4.680488 7.294974 8.627290 7.106197 9.564418 9.039869 8.212992 6.271080 9.410447 8.280979 3.331420 1.096337 4.077810 3.965744 1.778346 0.000000 5.706372 4.276865 3.718098 3.713135 2.448762 4.570164 2.450087 4.578485 1.387117 2.701913 2.705555 6.760529 8.072511 6.870694 9.196566 8.314690 8.157650 6.108086 9.274513 8.414084 1.455091 1.454939 2.135725 2.112571 2.135300 2.112134 0.000000 5.706816 6.757353 6.858464 8.072931 8.145023 6.085874 9.194998 8.317623 9.269705 8.394419 10.150879 4.277312 3.713855 3.719031 2.450602 4.578871 2.450335 4.572182 1.387881 2.705263 11.669852 10.831897 11.632231 11.878862 10.468752 10.545015 10.544484 0.000000 6.560156 7.428370 7.313368 8.776540 8.488480 6.458143 9.782111 9.135692 9.692795 8.590366 10.773323 5.149896 4.889638 4.237924 3.763352 5.848736 2.852932 4.832648 2.452037 2.513849 12.063018 11.002875 12.001452 12.393360 10.521796 10.714236 10.885748 1.455005 0.000000 6.531472 7.732046 8.010188 8.972065 9.344200 7.310172 10.183689 9.073397 10.395342 9.672863 11.085737 5.151291 4.235725 4.894698 2.853760 4.847404 3.760995 5.839643 2.452108 4.133543 12.779444 12.096407 12.723617 12.910263 11.777271 11.820813 11.711801 1.455279 2.492022 0.000000 6.580791 7.403257 7.317484 8.694073 8.453550 6.536583 9.673709 9.037418 9.604126 8.579285 10.635457 5.222667 5.092826 4.231368 4.089191 6.069260 2.931976 4.704403 2.801913 2.459904 11.898880 10.895857 11.743756 12.284331 10.332301 10.706650 10.777908 2.137496 1.101714 3.088997 0.000000 6.508249 7.212482 6.899171 8.603126 7.990190 5.957080 9.506527 9.081429 9.270476 7.972862 10.537766 5.149504 5.114589 4.078604 4.147743 6.131836 2.755807 4.520653 2.763622 2.168940 11.646654 10.401624 11.654250 12.017892 9.920686 10.043012 10.399787 2.109741 1.095894 3.339720 1.778809 0.000000 6.527976 7.795916 8.226774 8.943839 9.577191 7.635714 10.201246 8.937975 10.531833 9.996505 11.044069 5.210998 4.218494 5.084793 2.925001 4.722155 4.074630 6.037659 2.793533 4.525181 12.851062 12.343361 12.711339 12.965585 12.004437 12.158906 11.871448 2.137027 3.096627 1.101624 3.351474 4.068487 0.000000 6.476786 7.720517 8.054984 8.935250 9.406802 7.376697 10.173727 8.997080 10.430903 9.767755 11.059518 5.165859 4.090201 5.133878 2.765252 4.538278 4.157344 6.146310 2.773020 4.690173 12.825285 12.202487 12.836690 12.873601 11.979170 11.874901 11.761505 2.111265 3.335752 1.096002 4.063138 3.988532 1.778670 0.000000 4.586644 5.941711 6.544751 7.027744 7.930169 6.084446 8.334720 6.966149 8.779428 8.476137 9.144731 3.426784 2.125009 3.864551 1.083664 2.419808 3.407784 4.946211 2.177495 4.325271 11.090054 10.776659 11.054202 11.061648 10.621113 10.560029 10.151532 2.706362 4.139077 2.518734 4.546968 4.680838 2.472239 2.168832 0.000000 7.559958 6.159125 5.770773 5.307865 4.529877 6.650631 3.926411 5.934995 3.351207 4.693714 3.590071 8.707084 9.988663 8.874474 11.163908 10.142409 10.175336 8.099265 11.290650 10.418605 1.091360 2.547193 1.778044 1.764443 3.221709 3.394183 2.086298 12.574793 12.905137 13.724347 12.740131 12.434323 13.829460 13.780419 12.095861 0.000000 7.579356 6.156369 5.308066 5.765052 3.923734 5.920280 4.531315 6.657393 3.350503 3.585069 4.697527 8.478124 9.837955 8.348721 10.852690 10.188136 9.517815 7.463800 10.743972 9.583012 2.546722 1.091249 3.218241 3.396045 1.778299 1.764457 2.086209 11.920258 12.072564 13.187513 11.952391 11.457377 13.430269 13.291065 11.852645 2.121552 0.000000 7.561097 8.717173 8.904479 9.987369 10.208700 8.142340 11.169125 10.125734 11.313145 10.463815 12.092501 6.160383 5.307286 5.771183 3.924988 5.933618 4.529905 6.648775 3.350979 4.693009 13.710535 12.911537 13.660359 13.879063 12.553573 12.605136 12.604567 2.085877 2.545629 1.091405 3.196692 3.409926 1.778443 1.764226 3.587466 14.632028 14.000366 0.000000 7.581831 8.487592 8.374205 9.837603 9.546298 7.498143 10.857569 10.174122 10.765449 9.619473 11.848745 6.159035 5.767007 5.308988 4.532452 6.659343 3.923615 5.918957 3.351060 3.583068 13.143518 12.044430 13.091023 13.469060 11.560583 11.725468 11.953366 2.086040 1.091475 2.550267 1.778495 1.764308 3.219384 3.400753 4.698886 13.979489 13.110470 2.127210 0.000000 1.089954 2.132293 3.444696 2.611386 4.579742 3.830461 3.989427 2.354267 4.844556 5.523260 4.630413 2.132386 2.611653 3.444045 3.989876 2.353652 4.579697 3.827522 4.846255 5.521473 6.843047 7.213204 6.780661 6.657381 7.281355 7.253289 6.203671 6.208061 7.204306 6.830657 7.233309 7.270573 6.713539 6.684285 4.629520 7.909373 8.184187 7.901796 8.180362 0.000000 1.2603188 0.1204780 0.1113467 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 550 550 550 550 550 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -769.651350930463 -769.878951007830 -0.227600077366 -770.119815529727 -0.240864521897 -770.133503238968 -0.013687709241 -770.152911079237 -0.019407840269 -770.153203907431 -0.000292828194 -770.153324065179 -0.000120157748 -770.153363234380 -0.000039169201 -770.153374700106 -0.000011465726 -770.153376877023 -0.000002176917 -770.153377215778 -0.000000338755 -770.153377363859 -0.000000148081 -770.153377386892 -0.000000023032 -770.153377387908 -0.000000001016 -770.153377388049 -0.000000000142 -770.153377388035 0.000000000015 -770.153377388093 -0.000000000058 -770.153377388068 0.000000000025 -770.153377388 18 0.7765 7.664286675989e+02 -4.363007301310e+03 1.538809696298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1234107 IEndB= 1234107 NGot= 5502926848 MDV= 5502273442 LenX= 5502273442 LenY= 5501955910 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7765 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 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.03676 -0.02629 0.01177 0.01415 -0.01008 -0.00224 -0.00989 -0.00206 0.00850 0.00077 0.00080 -0.02633 0.01409 0.01184 -0.01002 -0.00207 -0.01007 -0.00225 0.00818 0.00078 -0.00125 -0.00109 0.00173 0.00111 0.00155 0.00120 0.01193 0.01137 -0.00134 -0.00109 0.00172 0.00096 0.00166 0.00115 0.00081 0.00001 0.00000 0.00000 0.00003 -0.00795 41.32250 -29.55554 13.22815 15.90467 -11.33719 -10.00932 -11.12306 -9.21776 9.55880 3.44838 3.58292 -29.60023 15.84277 13.31330 -11.26415 -9.25474 -11.32498 -10.04101 9.19909 3.48278 -1.40732 -1.22469 7.73702 4.97994 6.92976 5.37960 3.85467 3.67416 -1.50471 -1.22438 7.68530 4.27094 7.42249 5.11933 3.60120 0.03220 -0.00214 0.02103 0.13209 -35.52062 14.74490 -10.54615 4.72013 5.67518 -4.04539 -3.57158 -3.96899 -3.28913 3.41082 1.23047 1.27847 -10.56210 5.65309 4.75052 -4.01933 -3.30232 -4.04104 -3.58288 3.28246 1.24274 -0.50217 -0.43700 2.76076 1.77697 2.47271 1.91958 1.37544 1.31103 -0.53692 -0.43689 2.74231 1.52398 2.64853 1.82671 1.28500 0.01149 -0.00077 0.00750 0.04713 -12.67464 13.78370 -9.85867 4.41243 5.30523 -3.78168 -3.33875 -3.71025 -3.07472 3.18847 1.15026 1.19513 -9.87357 5.28458 4.44084 -3.75731 -3.08705 -3.77761 -3.34932 3.06849 1.16173 -0.46943 -0.40851 2.58079 1.66113 2.31152 1.79444 1.28578 1.22557 -0.50192 -0.40841 2.56354 1.42463 2.47588 1.70763 1.20123 0.01074 -0.00072 0.00702 0.04406 -11.84840 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 0.642375 -0.083985 0.111304 0.124978 -0.047421 -0.001914 -0.054936 -0.003505 0.134436 -0.002583 -0.002664 -0.092801 0.141043 0.132055 -0.062244 -0.003921 -0.051441 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1.08488 1.09591 1.10260 1.10921 1.12153 1.13494 1.14063 1.15060 1.15710 1.16447 1.16792 1.18525 1.23883 1.26660 1.27864 1.28563 1.30060 1.36718 1.36978 1.38449 1.38571 1.39136 1.39542 1.42329 1.43687 1.45842 1.46001 1.48019 1.48109 1.48746 1.49309 1.50319 1.50735 1.51934 1.52160 1.52560 1.54126 1.54734 1.55198 1.55325 1.55553 1.56038 1.56153 1.56509 1.57064 1.57363 1.57544 1.58148 1.59471 1.59973 1.60999 1.61756 1.63725 1.64030 1.65545 1.65755 1.66645 1.68049 1.68127 1.70406 1.70684 1.71114 1.71550 1.73165 1.73781 1.73847 1.75173 1.75467 1.77271 1.77516 1.78125 1.79886 1.80847 1.81036 1.81351 1.83410 1.83517 1.84836 1.87375 1.87915 1.89564 1.90449 1.90986 1.91940 1.92495 1.94634 1.95379 1.96021 1.97057 1.97638 1.98017 1.99015 2.00681 2.00975 2.01773 2.02252 2.03002 2.03703 2.05226 2.05773 2.08432 2.08755 2.09676 2.10587 2.10831 2.11456 2.15311 2.15870 2.17984 2.18461 2.18767 2.19563 2.21404 2.22647 2.22934 2.23625 2.25972 2.29414 2.30042 2.31615 2.34808 2.35851 2.38943 2.39956 2.40410 2.41446 2.42678 2.42755 2.43898 2.44205 2.44785 2.45504 2.48341 2.48777 2.49169 2.50090 2.50454 2.50836 2.51583 2.52194 2.53031 2.53537 2.57624 2.60426 2.61266 2.62778 2.63166 2.63616 2.63746 2.64878 2.66205 2.67962 2.68265 2.69218 2.70054 2.71022 2.71555 2.71831 2.72534 2.73097 2.74309 2.75121 2.75273 2.76057 2.76453 2.76864 2.79466 2.79958 2.80231 2.81966 2.82695 2.83166 2.84297 2.84972 2.85798 2.86638 2.90869 2.91542 2.93552 2.94428 2.94666 2.95269 2.95716 2.96033 2.97244 2.98573 3.00441 3.04009 3.06877 3.07048 3.09739 3.10108 3.11087 3.15937 3.17544 3.21611 3.23045 3.27435 3.35579 3.35968 3.36506 3.38325 3.41712 3.50064 3.50072 3.52026 3.52695 3.55720 3.56025 3.63462 3.63889 3.67055 3.67196 3.67978 3.69504 3.75246 3.75859 3.78331 3.78490 3.80496 3.80515 3.83390 3.83582 3.94377 3.94892 4.01503 4.03210 4.04603 4.05159 4.12859 4.16530 4.17994 4.22175 4.25674 4.61893 4.82787 4.84549 4.90936 4.91186 5.05592 5.08067 23.62237 23.70828 23.90008 23.90377 23.92171 23.92251 23.93611 23.95746 23.95848 23.97362 23.99192 24.00843 24.05633 24.12168 24.12578 24.18063 24.18326 35.60494 35.60979 -0.5333 0.0115 -2.2401 2.3027 -123.6010 -62.3216 -105.2279 1.2325 -0.6705 0.8684 -26.5509 34.7286 -8.1777 1.2325 -0.6705 0.8684 -2.0307 3.5345 5.3215 -16.3929 -1.2947 -1.6562 -0.0126 0.8083 -51.9833 16.9181 -249.1536 -8929.3128 -1170.8491 27.2735 17.1405 90.7554 27.6992 8.8679 0.9439 -2065.2040 -255.1779 -1930.1905 8.9108 4.2959 4.6746 GINC-KIMIK2183 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-770.1533774 S2=0.776457 S2-1=0. S2A=0.750606 RMSD=5.625e-09 Dipole=-0.2098348,0.0045429,-0.8813231 Quadrupole=-19.7399146,25.8198353,-6.0799207,0.916337,-0.4985091,0.6456496 PG=C01 [X(C17H21N2)] 0 -0.04238 0.001411 1.479043 0 0.019295 -1.300439 0.887511 0 0.449786 -1.584317 -0.436455 0 -0.325889 -2.436047 1.670409 0 0.49412 -2.874509 -0.941032 0 0.798378 -0.777164 -1.07075 0 -0.290128 -3.727634 1.175934 0 -0.6499 -2.280661 2.697556 0 0.121046 -3.993447 -0.155604 0 0.839666 -3.013341 -1.958777 0 -0.585539 -4.539497 1.830092 0 -0.028232 1.296741 0.870646 0 0.213101 2.441628 1.678341 0 -0.297434 1.566449 -0.498191 0 0.238918 3.727611 1.168571 0 0.393279 2.299664 2.742072 0 -0.278107 2.850827 -1.018995 0 -0.581552 0.753937 -1.157314 0 0.017747 3.976464 -0.210537 0 -0.516007 2.979624 -2.068394 0 -0.423542 -6.370271 0.105597 0 0.396267 -5.486326 -2.080295 0 -1.501617 -6.220857 0.274969 0 0.061306 -6.480464 1.082689 0 -0.384818 -5.015384 -2.697816 0 1.365566 -5.078342 -2.390074 0 0.177928 -5.285967 -0.655854 0 0.085986 5.257785 -0.739472 0 -0.376149 5.489386 -2.099557 0 0.132212 6.396945 0.164969 0 -1.443746 5.251966 -2.23238 0 0.197496 4.887522 -2.813472 0 -0.753098 6.456807 0.817823 0 1.022542 6.354147 0.8027 0 0.432714 4.548347 1.849132 0 -0.28746 -7.307803 -0.436235 0 0.406314 -6.55621 -2.294936 0 0.191091 7.316388 -0.420114 0 -0.222627 6.539021 -2.356492 0 -0.109878 0.007106 2.56689