Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 396.3117999999998 1 1 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.1704,.0031,1.1717;-.1908,-1.2387,.4569;.3529,-1.3707,-.8536;-.7513,-2.4179,1.0253;.3369,-2.5628,-1.5362;.858,-.522,-1.3024;-.7942,-3.6104,.3432;-1.2199,-2.3611,2.0018;-.2438,-3.7378,-.9683;.829,-2.6065,-2.4992;-1.3023,-4.4457,.8067;-.1229,-.015,2.6379;-.8856,.8961,3.4007;.6819,-.9472,3.3277;-.8502,.8638,4.7886;-1.5351,1.602,2.893;.7275,-.956,4.7161;1.2947,-1.6422,2.7626;-.0383,-.0552,5.473;-1.4661,1.5573,5.355;1.3691,-1.6704,5.225;-.1974,1.2629,.4876;.3979,2.4302,1.0468;-.8365,1.4268,-.7737;.389,3.6396,.3953;.9265,2.3522,1.9906;-.8728,2.6378,-1.4242;-1.3771,.5901,-1.2034;-.2431,3.7957,-.8756;-1.4432,2.7093,-2.3409;-.6886,-6.1869,-1.0202;-.1452,-5.0364,-3.0983;.1973,-7.34,-1.5039;-1.737,-6.3831,-1.2846;-.606,-6.1289,.0646;.7281,-6.2289,-3.4853;-1.156,-5.1837,-3.5047;.261,-4.1254,-3.5323;-.1997,-8.2876,-1.1303;1.2179,-7.2037,-1.1114;.7197,-6.359,-4.5707;1.7647,-6.0543,-3.155;-.2508,-4.9268,-1.6354;.222,-7.4304,-2.9202;-.2369,4.9885,-1.5383;-.7663,5.1398,-2.9001;-.0649,6.284,-.862;.0712,6.1591,-3.679;-1.8141,5.4692,-2.8569;-.719,4.1892,-3.4309;.7507,7.241,-1.7292;-1.0603,6.7163,-.6858;.423,6.1604,.1023;-.3946,6.3487,-4.6497;1.081,5.75,-3.8442;.1492,7.406,-3.0057;.7824,8.2286,-1.2616;1.7807,6.8637,-1.8344;.9147,4.4682,.8516;.0283,-.0545,6.9786;.7824,.6624,7.3292;-.929,.239,7.4211;.3052,-1.0384,7.3697; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-45177.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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 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 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 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 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 63 1.00e+00 60 T 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= 890 RedAO= T EigKep= 1.02D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 8.95D-07 NBFU= 881 Grimme-D3 -0.0654321165 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.1704,.0031,1.1717;-.1908,-1.2387,.4569;.353,-1.3707,-.8536;-.7513,-2.4179,1.0253;.3369,-2.5628,-1.5362;.858,-.522,-1.3024;-.7942,-3.6104,.3432;-1.2199,-2.3611,2.0018;-.2438,-3.7378,-.9683;.829,-2.6065,-2.4992;-1.3023,-4.4457,.8067;-.1229,-.015,2.6379;-.8856,.8961,3.4007;.6819,-.9472,3.3277;-.8502,.8638,4.7886;-1.5351,1.602,2.893;.7275,-.956,4.7161;1.2947,-1.6422,2.7626;-.0383,-.0552,5.473;-1.4661,1.5573,5.355;1.3691,-1.6703,5.225;-.1974,1.2629,.4876;.3979,2.4302,1.0468;-.8365,1.4268,-.7737;.389,3.6396,.3953;.9265,2.3522,1.9906;-.8728,2.6378,-1.4242;-1.3771,.5901,-1.2034;-.2431,3.7957,-.8756;-1.4432,2.7093,-2.3409;-.6886,-6.1869,-1.0202;-.1452,-5.0364,-3.0982;.1973,-7.34,-1.5039;-1.737,-6.3831,-1.2846;-.6061,-6.1289,.0646;.7281,-6.2288,-3.4853;-1.156,-5.1837,-3.5047;.261,-4.1254,-3.5323;-.1997,-8.2876,-1.1303;1.2179,-7.2037,-1.1114;.7197,-6.359,-4.5707;1.7647,-6.0543,-3.155;-.2508,-4.9269,-1.6354;.222,-7.4304,-2.9202;-.2369,4.9885,-1.5383;-.7663,5.1398,-2.9001;-.065,6.284,-.862;.0712,6.1591,-3.679;-1.8141,5.4692,-2.8569;-.719,4.1892,-3.4309;.7507,7.241,-1.7292;-1.0603,6.7163,-.6858;.4231,6.1604,.1023;-.3946,6.3487,-4.6497;1.081,5.75,-3.8442;.1492,7.406,-3.0057;.7824,8.2286,-1.2616;1.7806,6.8637,-1.8345;.9147,4.4682,.8516;.0283,-.0545,6.9786;.7824,.6624,7.3292;-.929,.239,7.4211;.3052,-1.0384,7.3697; 0.1459680 0.0620636 0.0446004 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= 863 866 867 868 871 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1345.18215075736 -1345.46772576595 -0.285575008594 -1345.75247756804 -0.284751802093 -1345.56403740431 0.188440163727 -1345.80422447696 -0.240187072643 -1345.81828123609 -0.014056759129 -1345.81899879519 -0.000717559105 -1345.81901477389 -0.000015978695 -1345.81901687510 -0.000002101217 -1345.81901697827 -0.000000103165 -1345.81901699692 -0.000000018646 -1345.81901699883 -0.000000001919 -1345.81901699892 -0.000000000085 -1345.81901699895 -0.000000000032 -1345.81901699897 -0.000000000019 -1345.81901699924 -0.000000000271 -1345.81901700 16 1.339585878064e+03 -9.013974721233e+03 3.373457592800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2844268 IEndB= 2844268 NGot= 5502926848 MDV= 5501196755 LenX= 5501196755 LenY= 5500345749 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. PT8446.400S 2024-07-11T15:47:57.000 -10.27960 -10.26407 -10.25159 -10.25156 -10.25132 -10.25091 -10.24473 -10.24406 -10.24405 -10.24381 -10.22971 -10.22950 -10.22903 -10.22826 -10.22824 -10.22780 -10.22770 -10.22709 -10.21949 -10.21940 -10.21852 -10.21780 -10.21773 -10.21763 -10.21014 -10.21007 -10.19439 -1.07989 -1.07980 -1.00447 -1.00375 -0.92530 -0.89820 -0.89671 -0.85410 -0.81962 -0.81923 -0.81114 -0.80786 -0.79767 -0.79619 -0.78765 -0.76903 -0.73616 -0.72695 -0.70601 -0.70540 -0.68900 -0.66260 -0.65526 -0.64812 -0.64266 -0.63857 -0.61698 -0.61144 -0.60385 -0.58648 -0.58308 -0.55572 -0.54972 -0.52790 -0.52683 -0.51646 -0.51642 -0.51469 -0.51415 -0.50600 -0.50286 -0.50086 -0.49761 -0.48851 -0.48656 -0.47903 -0.47848 -0.47450 -0.47389 -0.47237 -0.46615 -0.46113 -0.45826 -0.45032 -0.43586 -0.43574 -0.43301 -0.42438 -0.42053 -0.42008 -0.41469 -0.41234 -0.41093 -0.39900 -0.39872 -0.39735 -0.38929 -0.38136 -0.37691 -0.37558 -0.36593 -0.35568 -0.35198 -0.34443 -0.31153 -0.30867 -0.30508 -0.30019 -0.29519 -0.29431 -0.26271 -0.23978 -0.14635 -0.06883 -0.06084 -0.05777 -0.04845 -0.04390 -0.02826 -0.01767 -0.01469 -0.00883 -0.00531 -0.00267 -0.00172 -0.00030 0.00163 0.00474 0.00696 0.00868 0.01358 0.01422 0.01683 0.02013 0.02385 0.02594 0.03141 0.03234 0.03467 0.03605 0.03855 0.04029 0.04151 0.04425 0.04938 0.05409 0.05591 0.05619 0.05851 0.06113 0.06367 0.06406 0.06715 0.06863 0.07394 0.07554 0.07720 0.08094 0.08305 0.08630 0.08820 0.08979 0.09112 0.09305 0.09733 0.10000 0.10222 0.10315 0.10529 0.10712 0.10891 0.11183 0.11354 0.11877 0.12000 0.12102 0.12452 0.12770 0.13065 0.13366 0.13434 0.13709 0.13786 0.13964 0.14099 0.14451 0.14508 0.14711 0.14822 0.14950 0.15046 0.15181 0.15686 0.15924 0.16001 0.16323 0.16391 0.16594 0.17049 0.17238 0.17275 0.17454 0.17683 0.17766 0.17967 0.18156 0.18231 0.18307 0.18498 0.18744 0.18884 0.19091 0.19354 0.19448 0.19621 0.19945 0.20084 0.20285 0.20342 0.20485 0.20615 0.20621 0.20778 0.20938 0.21114 0.21445 0.21786 0.21870 0.21982 0.22149 0.22238 0.22496 0.22628 0.22791 0.22914 0.23228 0.23347 0.23449 0.23661 0.23940 0.24036 0.24112 0.24467 0.24541 0.24856 0.25001 0.25340 0.25470 0.25576 0.25826 0.25980 0.26437 0.26572 0.26892 0.27069 0.27197 0.27499 0.27825 0.27958 0.28311 0.28773 0.28903 0.28950 0.29280 0.29416 0.29696 0.29844 0.30238 0.30629 0.30738 0.30953 0.31209 0.31483 0.31599 0.31730 0.32134 0.32323 0.32471 0.32712 0.32962 0.33029 0.33270 0.33581 0.33618 0.33879 0.34115 0.34478 0.34572 0.35005 0.35472 0.35610 0.36425 0.37200 0.37834 0.37959 0.38957 0.39310 0.39549 0.40602 0.40703 0.41677 0.42470 0.42563 0.44297 0.44921 0.45118 0.46003 0.46883 0.47174 0.47276 0.47819 0.47918 0.48437 0.48659 0.49176 0.49437 0.49813 0.50017 0.50346 0.50723 0.51071 0.51243 0.51389 0.52582 0.52951 0.53184 0.53483 0.54135 0.54911 0.55142 0.55717 0.55929 0.55988 0.56458 0.56903 0.57237 0.57381 0.57868 0.58272 0.58570 0.59275 0.59851 0.60131 0.60266 0.60727 0.61227 0.61558 0.61713 0.62055 0.62319 0.62642 0.62831 0.63120 0.63351 0.63635 0.64060 0.64574 0.64818 0.65329 0.65643 0.65829 0.66101 0.66515 0.66628 0.66690 0.67064 0.67755 0.67951 0.68073 0.68343 0.68434 0.68689 0.68836 0.69053 0.69365 0.69665 0.70090 0.70264 0.70434 0.70853 0.71100 0.71357 0.71593 0.71933 0.72156 0.72454 0.72784 0.72997 0.73200 0.73401 0.73887 0.74075 0.74370 0.74807 0.75238 0.75571 0.76005 0.76328 0.76860 0.77359 0.77556 0.78468 0.78575 0.80425 0.80679 0.81180 0.82569 0.82915 0.83570 0.84606 0.84772 0.85196 0.85848 0.86094 0.86740 0.87143 0.87475 0.88309 0.88694 0.88935 0.89468 0.89610 0.89850 0.90155 0.90845 0.91446 0.91753 0.91967 0.92797 0.93441 0.94426 0.95035 0.95848 0.96523 0.97037 0.97509 0.98076 0.98135 0.98424 0.99299 0.99968 1.00402 1.00579 1.00646 1.00820 1.01664 1.01793 1.03111 1.03625 1.03933 1.04124 1.05934 1.06001 1.06573 1.08004 1.08400 1.08963 1.09250 1.09677 1.10152 1.11222 1.11571 1.11839 1.12452 1.13933 1.15325 1.16237 1.16666 1.17558 1.18159 1.19012 1.19678 1.20439 1.21626 1.21992 1.25218 1.25546 1.26535 1.28292 1.29322 1.30217 1.30485 1.30934 1.31111 1.32045 1.32241 1.33452 1.33928 1.34498 1.34835 1.35717 1.36565 1.37345 1.38945 1.40877 1.41931 1.42284 1.42605 1.43924 1.44590 1.45413 1.45946 1.46787 1.47679 1.48269 1.48568 1.48787 1.49006 1.49599 1.49666 1.50028 1.50507 1.50922 1.51756 1.51936 1.52732 1.52851 1.53021 1.53515 1.53828 1.54093 1.54688 1.55027 1.55261 1.55897 1.55926 1.56180 1.56344 1.56867 1.57091 1.57488 1.57842 1.58299 1.58921 1.59139 1.59826 1.60158 1.60363 1.60526 1.60785 1.61338 1.61704 1.62705 1.63204 1.63852 1.64159 1.64659 1.65007 1.66351 1.66946 1.67482 1.67665 1.68356 1.68429 1.68674 1.69405 1.69914 1.69981 1.70688 1.70998 1.71713 1.72125 1.72358 1.73241 1.74047 1.75460 1.75527 1.75692 1.76735 1.77508 1.78300 1.78544 1.78725 1.79370 1.79596 1.80351 1.80870 1.81504 1.82240 1.82840 1.83649 1.84825 1.85180 1.85746 1.86542 1.86876 1.87481 1.87816 1.88463 1.88926 1.89365 1.89746 1.89862 1.90235 1.90402 1.92324 1.92350 1.92903 1.93827 1.95220 1.95835 1.96259 1.96696 1.97518 1.97953 1.98264 1.99049 1.99630 2.00559 2.01332 2.01736 2.02536 2.02943 2.03430 2.03987 2.04866 2.05177 2.05405 2.05558 2.06055 2.06380 2.07706 2.08036 2.08171 2.09523 2.10125 2.11031 2.11530 2.12402 2.13733 2.15013 2.16264 2.17742 2.18526 2.18892 2.19285 2.19711 2.20234 2.20444 2.20765 2.23553 2.24387 2.25323 2.26131 2.26452 2.27518 2.27860 2.28314 2.29093 2.29888 2.31239 2.32635 2.34855 2.35737 2.36198 2.36352 2.38944 2.39138 2.39742 2.40011 2.40316 2.41253 2.41299 2.42142 2.42232 2.42708 2.43113 2.43649 2.46257 2.46994 2.48023 2.48175 2.48694 2.49610 2.50281 2.50906 2.52741 2.53449 2.53668 2.54847 2.55589 2.56700 2.57029 2.57262 2.58309 2.58654 2.58883 2.59120 2.61319 2.61641 2.62077 2.64511 2.64518 2.66317 2.66522 2.66996 2.67155 2.67958 2.68961 2.69205 2.69398 2.69485 2.69774 2.70096 2.71266 2.72141 2.72398 2.72963 2.73604 2.74368 2.74924 2.75590 2.76426 2.76787 2.77851 2.78373 2.78510 2.79181 2.80074 2.80887 2.81117 2.81482 2.82757 2.82938 2.83642 2.83944 2.84788 2.85009 2.85829 2.86895 2.87343 2.87957 2.89008 2.89640 2.90042 2.90373 2.90761 2.90957 2.91348 2.91789 2.92028 2.92340 2.92917 2.93109 2.93357 2.94295 2.94909 2.95275 2.95978 2.97084 2.97452 2.99001 2.99228 2.99829 3.00882 3.03386 3.04746 3.06267 3.07360 3.07744 3.09770 3.14129 3.14149 3.15624 3.15644 3.17350 3.18054 3.18783 3.19190 3.19997 3.21916 3.23557 3.23984 3.30124 3.30592 3.31156 3.31567 3.34646 3.35238 3.35898 3.38503 3.38667 3.41298 3.45656 3.49318 3.50272 3.50623 3.51377 3.51499 3.53124 3.53172 3.55242 3.58732 3.59020 3.62023 3.64933 3.67394 3.69834 3.70025 3.75383 3.75476 3.76524 3.76650 3.77526 3.79853 3.79921 3.79968 3.81218 3.81312 3.89648 3.94248 3.94468 3.95948 3.96943 3.97719 3.99124 3.99780 4.03921 4.03985 4.05181 4.05382 4.11389 4.11868 4.12755 4.13110 4.13859 4.14342 4.15740 4.17246 4.26721 4.26800 4.28572 4.48318 4.51733 4.78109 4.79902 4.81053 4.81215 4.81476 5.06437 5.07765 5.07840 5.07949 5.36877 5.37001 5.63448 5.63505 23.51909 23.66869 23.67829 23.78643 23.78720 23.83629 23.84292 23.86361 23.86917 23.87058 23.87157 23.87432 23.89697 23.89933 23.90085 23.90936 23.91493 23.91747 23.93331 23.96634 23.97026 24.00705 24.07093 24.09716 24.09826 24.14157 24.14951 24.15246 35.54884 35.54994 49.89087 49.89152 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 0.858998 0.748312 -0.644875 -0.508075 -0.130955 0.172886 -0.058444 0.170244 -0.393520 0.136003 0.144507 0.645687 -0.218179 -0.223724 -0.813676 0.158029 -0.887885 0.157745 0.735209 0.145452 0.144831 0.917312 -0.582097 -0.613744 -0.044599 0.169338 -0.284587 0.173586 -0.374520 0.144043 -0.098851 -0.167218 -0.322153 0.186987 0.166983 -0.240776 0.185888 0.168442 0.183166 0.153458 0.179784 0.150548 0.186610 -0.189103 0.179451 -0.079642 -0.161041 -0.343803 0.187217 0.166331 -0.245078 0.185673 0.169346 0.182948 0.153301 -0.188087 0.180138 0.150611 0.136574 -0.560605 0.185934 0.157697 0.155968 1.00000 -0.4754 -0.0512 0.8609 0.9848 -184.4517 -114.4951 -133.8154 1.4590 0.7387 0.2756 -40.1976 29.7590 10.4386 1.4590 0.7387 0.2756 54.5339 -5.7536 102.5261 21.5905 1.5162 -16.8487 18.0241 0.6012 52.1068 11.7864 -643.2824 -20148.2316 -7384.4005 2.5363 41.8383 318.4665 16.3965 51.3059 38.7906 -3415.3086 -1582.3035 -5088.8111 6.7284 10.2411 -149.1502 GINC-KIMIK2174 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-1345.819017 RMSD=9.150e-09 Dipole=-0.0112793,-0.0223083,0.3420839 Quadrupole=-29.8859563,22.1250903,7.7608661,1.0847065,0.549199,0.2049173 PG=C01 [X(C28H31N2O2)] 0 -0.17041 0.003142 1.171699 0 -0.190842 -1.238655 0.456855 0 0.352952 -1.37068 -0.853609 0 -0.751321 -2.417855 1.025341 0 0.336859 -2.562805 -1.53624 0 0.858002 -0.521967 -1.302367 0 -0.794216 -3.610362 0.343232 0 -1.219913 -2.361092 2.001784 0 -0.243831 -3.737765 -0.968264 0 0.829004 -2.606464 -2.499157 0 -1.302299 -4.445739 0.806676 0 -0.12294 -0.015032 2.637873 0 -0.885616 0.896133 3.400665 0 0.681889 -0.947229 3.32765 0 -0.850212 0.863826 4.788583 0 -1.53512 1.602032 2.892979 0 0.727462 -0.956009 4.716108 0 1.294693 -1.642208 2.762632 0 -0.038288 -0.055217 5.473035 0 -1.466098 1.55728 5.355031 0 1.369139 -1.670346 5.224978 0 -0.197437 1.26285 0.487583 0 0.39794 2.430161 1.046786 0 -0.836462 1.426821 -0.773741 0 0.389026 3.639607 0.395289 0 0.926458 2.352155 1.990642 0 -0.872833 2.63785 -1.424188 0 -1.377124 0.590145 -1.203362 0 -0.243112 3.795716 -0.875597 0 -1.443217 2.709315 -2.340895 0 -0.688597 -6.18692 -1.020203 0 -0.145226 -5.03639 -3.098248 0 0.197313 -7.339971 -1.503867 0 -1.737039 -6.383096 -1.284635 0 -0.606052 -6.128863 0.064628 0 0.728055 -6.228846 -3.485307 0 -1.156014 -5.183716 -3.504684 0 0.261038 -4.125386 -3.53233 0 -0.199722 -8.287589 -1.130311 0 1.217942 -7.203742 -1.111398 0 0.719686 -6.358961 -4.570678 0 1.764676 -6.054326 -3.154983 0 -0.250804 -4.926853 -1.635385 0 0.222003 -7.430421 -2.920196 0 -0.236928 4.988526 -1.538306 0 -0.766302 5.139803 -2.900127 0 -0.064953 6.284018 -0.862038 0 0.071158 6.159097 -3.678971 0 -1.814072 5.469203 -2.856877 0 -0.719031 4.189158 -3.43091 0 0.750717 7.240992 -1.729237 0 -1.060326 6.716273 -0.685822 0 0.423054 6.160432 0.102309 0 -0.394588 6.348724 -4.649665 0 1.080993 5.750005 -3.844199 0 0.149243 7.405989 -3.00574 0 0.782366 8.228572 -1.261601 0 1.780648 6.863695 -1.834454 0 0.914734 4.468212 0.851603 0 0.028253 -0.054524 6.978642 0 0.782438 0.66244 7.329212 0 -0.929036 0.238956 7.421111 0 0.305238 -1.038376 7.369727