Gaussian 09 27-Feb-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) RM062X TD-FC 6-311+G(d,p) SP #p td=nstates=20 m062x 6-311+g(d,p) scrf=(solvent=ethanol,pcm) 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:-.1734,.003,1.1687;-.1948,-1.2388,.4546;.3467,-1.3705,-.857;-.7537,-2.4182,1.0246;.3302,-2.5627,-1.5394;.8501,-.5219,-1.3074;-.7973,-3.6109,.3428;-1.2207,-2.3619,2.0017;-.2489,-3.7374,-.9696;.82,-2.6059,-2.5035;-1.3038,-4.4467,.8071;-.1241,-.015,2.6358;-.886,.8961,3.399;.6818,-.9465,3.3247;-.8479,.8654,4.7872;-1.5358,1.6021,2.8921;.7294,-.9547,4.7134;1.2929,-1.6426,2.7594;-.0347,-.053,5.4709;-1.4622,1.5601,5.3538;1.3712,-1.6697,5.2214;-.2015,1.2624,.4853;.3916,2.4308,1.0452;-.8402,1.4256,-.7766;.3797,3.6407,.3949;.9211,2.3536,1.9885;-.8797,2.6368,-1.4263;-1.3782,.5882,-1.2079;-.2544,3.7962,-.8753;-1.4485,2.7064,-2.344;-.6849,-6.1878,-1.019;-.1535,-5.0368,-3.0988;.2108,-7.3339,-1.4995;-1.7317,-6.3927,-1.2832;-.6034,-6.1281,.0656;.7304,-6.2206,-3.4858;-1.1639,-5.1943,-3.5022;.2428,-4.1232,-3.536;-.1781,-8.2839,-1.1233;1.2302,-7.1876,-1.1082;.7211,-6.3519,-4.5711;1.7655,-6.0361,-3.1574;-.2563,-4.9265,-1.6364;.2376,-7.4287,-2.9175;-.2551,4.9905,-1.5342;-.7746,5.1461,-2.8988;-.0761,6.2852,-.8601;.0867,6.147,-3.6748;-1.816,5.4952,-2.8617;-.7431,4.1943,-3.4278;.7656,7.2261,-1.7193;-1.0683,6.7313,-.7017;.3942,6.1606,.1125;-.3679,6.3406,-4.6501;1.0904,5.72,-3.8296;.1825,7.3974,-3.0058;.8077,8.2145,-1.2541;1.7899,6.8313,-1.8114;.9045,4.4698,.8512;.0351,-.0507,6.9766;.793,.6635,7.3248;-.9202,.2474,7.4205;.3091,-1.0354,7.3677; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20515.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=uvvis_frag1cat #p td=nstates=20 m062x 6-311+g(d,p) scrf=(solvent=ethanol,pcm) nosymm 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2201,72=4,74=-55/1,2,8,3 4//1 5/5=2,7=512,38=5,53=4/2 8/6=1,10=2,108=20/1 9/41=20,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 UV/Vis 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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 8.98D-07 NBFU= 881 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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:-.1734,.003,1.1688;-.1948,-1.2388,.4546;.3467,-1.3705,-.857;-.7537,-2.4182,1.0246;.3302,-2.5627,-1.5394;.8501,-.5219,-1.3074;-.7973,-3.6109,.3428;-1.2207,-2.3619,2.0017;-.2489,-3.7374,-.9696;.82,-2.6059,-2.5035;-1.3038,-4.4467,.8071;-.1241,-.015,2.6358;-.886,.8961,3.399;.6818,-.9465,3.3247;-.8479,.8654,4.7872;-1.5359,1.6021,2.8921;.7294,-.9547,4.7134;1.2929,-1.6426,2.7594;-.0347,-.053,5.4708;-1.4622,1.5602,5.3538;1.3712,-1.6697,5.2214;-.2015,1.2624,.4853;.3916,2.4308,1.0452;-.8402,1.4256,-.7766;.3798,3.6407,.3949;.9211,2.3536,1.9885;-.8797,2.6368,-1.4262;-1.3782,.5882,-1.2079;-.2544,3.7962,-.8753;-1.4485,2.7064,-2.344;-.6849,-6.1878,-1.019;-.1535,-5.0368,-3.0988;.2108,-7.3339,-1.4995;-1.7317,-6.3927,-1.2832;-.6034,-6.1281,.0656;.7304,-6.2206,-3.4858;-1.1639,-5.1943,-3.5022;.2428,-4.1232,-3.5361;-.1781,-8.2839,-1.1233;1.2302,-7.1876,-1.1082;.7211,-6.3519,-4.5711;1.7655,-6.0361,-3.1574;-.2563,-4.9265,-1.6364;.2376,-7.4287,-2.9175;-.2551,4.9905,-1.5342;-.7746,5.1461,-2.8988;-.0761,6.2852,-.8601;.0867,6.147,-3.6748;-1.816,5.4952,-2.8617;-.7431,4.1943,-3.4278;.7656,7.2261,-1.7193;-1.0683,6.7313,-.7017;.3942,6.1606,.1125;-.3679,6.3406,-4.6501;1.0904,5.7201,-3.8296;.1825,7.3974,-3.0058;.8077,8.2145,-1.2541;1.7899,6.8313,-1.8114;.9045,4.4698,.8512;.0351,-.0507,6.9766;.793,.6635,7.3248;-.9201,.2474,7.4205;.3091,-1.0354,7.3677; 0.1460447 0.0621203 0.0446470 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= 863 865 867 868 871 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1344.56212534501 -1344.89081881297 -0.328693467957 -1345.16565124575 -0.274832432785 -1345.18932848034 -0.023677234590 -1345.19465340268 -0.005324922336 -1345.19488039065 -0.000226987975 -1345.19493531665 -0.000054925993 -1345.19494008858 -0.000004771930 -1345.19494145942 -0.000001370838 -1345.19494158019 -0.000000120776 -1345.19494160507 -0.000000024879 -1345.19494160749 -0.000000002417 -1345.19494160779 -0.000000000306 -1345.19494160765 0.000000000147 -1345.19494160776 -0.000000000108 -1345.19494160766 0.000000000095 -1345.19494160778 -0.000000000117 -1345.19494160784 -0.000000000058 -1345.19494160785 -0.000000000015 -1345.19494161 19 1.339094864851e+03 -9.012867462078e+03 3.372934415492e+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. 1 Singlet-?Sym 2.5091 494.14 1.2402 0.000 114 115 0.69744 -1345.10273372 2 Singlet-?Sym 3.2530 381.14 0.6731 0.000 111 115 -0.15342 113 115 0.68034 3 Singlet-?Sym 4.0131 308.95 0.0016 0.000 109 115 -0.12125 112 115 0.67496 4 Singlet-?Sym 4.0856 303.46 0.0001 0.000 110 115 0.62734 111 115 -0.23254 114 116 0.16528 5 Singlet-?Sym 4.2975 288.50 0.0065 0.000 109 115 0.66710 112 115 0.12782 114 120 -0.11614 6 Singlet-?Sym 4.3487 285.11 0.0058 0.000 107 115 -0.11261 110 115 0.22794 111 115 0.62175 113 115 0.15242 7 Singlet-?Sym 4.6278 267.91 0.1049 0.000 110 115 -0.20482 113 120 0.16225 114 116 0.60373 114 118 0.11215 114 121 -0.15422 8 Singlet-?Sym 4.8638 254.91 0.1118 0.000 109 115 0.14539 113 116 0.28643 114 117 0.41338 114 120 0.40403 9 Singlet-?Sym 5.0604 245.01 0.0873 0.000 113 117 -0.10977 114 118 0.64788 10 Singlet-?Sym 5.0875 243.70 0.0370 0.000 102 115 0.10625 106 115 -0.26737 108 115 0.58734 114 120 0.11890 11 Singlet-?Sym 5.1926 238.77 0.0877 0.000 108 115 0.15470 113 116 -0.18193 113 118 -0.18965 114 117 0.50086 114 119 0.10719 114 120 -0.30917 12 Singlet-?Sym 5.3802 230.44 0.0086 0.000 113 117 0.11600 114 116 -0.15039 114 119 0.59552 114 120 0.11069 114 122 0.10596 114 123 0.10163 13 Singlet-?Sym 5.3984 229.67 0.0021 0.000 103 115 -0.17009 105 115 0.13091 107 115 0.64012 111 115 0.10019 14 Singlet-?Sym 5.4820 226.17 0.0267 0.000 111 116 -0.21137 111 121 -0.16026 112 115 -0.11255 112 117 -0.26197 113 116 0.40221 113 118 -0.15248 113 121 0.21446 114 120 -0.16461 15 Singlet-?Sym 5.6070 221.12 0.0177 0.000 102 115 0.45042 104 115 -0.18011 106 115 -0.33494 108 115 -0.28831 16 Singlet-?Sym 5.6746 218.49 0.0101 0.000 113 117 -0.26516 113 119 -0.11642 113 120 -0.10348 114 116 0.18777 114 119 0.17468 114 121 0.50308 114 122 -0.11129 17 Singlet-?Sym 5.7227 216.65 0.0219 0.000 113 117 -0.16283 113 119 0.26358 114 116 0.10668 114 122 0.39230 114 123 -0.33035 114 129 -0.10945 18 Singlet-?Sym 5.7735 214.75 0.0177 0.000 95 115 0.13384 98 115 0.13243 100 115 0.16210 101 115 -0.29859 103 115 0.47245 105 115 -0.16502 107 115 0.16086 19 Singlet-?Sym 5.8475 212.03 0.0297 0.000 113 117 -0.19270 113 118 0.50225 114 117 0.17632 114 120 -0.12286 114 122 -0.12725 114 124 0.22240 20 Singlet-?Sym 5.8505 211.92 0.0371 0.000 111 117 -0.14512 113 117 0.49414 113 118 0.20599 113 120 -0.11604 114 121 0.29427 114 123 -0.12582 PT95955.700S 2024-02-27T10:03:43.000 -10.63362 -10.62318 -10.60065 -10.60060 -10.60013 -10.60001 -10.59182 -10.59154 -10.59130 -10.59110 -10.58045 -10.58035 -10.58017 -10.57995 -10.57940 -10.57927 -10.57861 -10.57842 -10.57169 -10.57160 -10.56659 -10.56631 -10.56610 -10.56603 -10.56086 -10.56079 -10.54313 -1.18179 -1.18177 -1.09318 -1.09270 -1.01195 -0.98267 -0.97956 -0.93467 -0.89695 -0.89658 -0.88857 -0.88360 -0.87361 -0.87176 -0.86438 -0.84205 -0.80569 -0.79753 -0.77380 -0.77317 -0.75583 -0.72619 -0.71807 -0.71100 -0.70464 -0.70059 -0.67790 -0.67184 -0.66182 -0.64194 -0.63862 -0.60934 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0.49596 0.51216 0.51739 0.52430 0.52664 0.52933 0.53336 0.53582 0.53945 0.54735 0.54979 0.55455 0.55674 0.55910 0.56331 0.56508 0.56859 0.56988 0.58385 0.58778 0.58901 0.59086 0.59972 0.60434 0.60579 0.60916 0.61375 0.61701 0.62210 0.62910 0.62996 0.63705 0.63977 0.64176 0.64419 0.64642 0.65413 0.65731 0.65963 0.66251 0.66656 0.67250 0.67338 0.67478 0.68078 0.68336 0.68722 0.69222 0.69324 0.69511 0.70110 0.70354 0.70488 0.71185 0.71785 0.71890 0.72206 0.72418 0.72667 0.72935 0.73183 0.73935 0.74170 0.74305 0.74359 0.74568 0.74815 0.75053 0.75215 0.75482 0.75676 0.75805 0.76020 0.76375 0.76828 0.77156 0.77194 0.77387 0.77609 0.78050 0.78303 0.78829 0.79060 0.79169 0.79625 0.79817 0.79877 0.80305 0.80592 0.80729 0.81308 0.81760 0.82065 0.82406 0.82699 0.82907 0.83941 0.84422 0.85844 0.86266 0.86707 0.87923 0.88412 0.89052 0.90112 0.90579 0.91029 0.91471 0.91891 0.92198 0.92709 0.92821 0.93689 0.93981 0.94155 0.94858 0.95239 0.95368 0.95662 0.96263 0.96987 0.97716 0.97840 0.98540 0.99394 1.00251 1.00760 1.01573 1.02249 1.02543 1.03494 1.03807 1.04066 1.04270 1.04885 1.05744 1.06365 1.06573 1.06945 1.07534 1.07852 1.08084 1.08854 1.09602 1.09992 1.10551 1.11610 1.12583 1.12931 1.14553 1.14573 1.14887 1.15742 1.16045 1.16545 1.17329 1.17802 1.18608 1.18751 1.19829 1.21257 1.22728 1.23047 1.24156 1.24518 1.25182 1.25576 1.26282 1.28043 1.28298 1.30950 1.31895 1.32602 1.33626 1.34025 1.35937 1.36283 1.36667 1.37093 1.37789 1.38071 1.39513 1.39975 1.40804 1.40901 1.41485 1.42692 1.43378 1.44637 1.46208 1.47214 1.48421 1.48623 1.49679 1.50586 1.51343 1.52306 1.52697 1.53537 1.54140 1.54275 1.54770 1.54826 1.55234 1.55587 1.55839 1.56555 1.56770 1.57755 1.57895 1.58539 1.58699 1.59034 1.59399 1.59916 1.60040 1.60541 1.60841 1.61104 1.61678 1.61701 1.61866 1.62232 1.62816 1.63043 1.63297 1.63593 1.64288 1.64785 1.64858 1.65929 1.66178 1.66311 1.66417 1.66783 1.67214 1.67508 1.68554 1.68966 1.69578 1.69801 1.71003 1.71076 1.71850 1.72710 1.73000 1.73251 1.74068 1.74339 1.74385 1.74818 1.75305 1.75453 1.75808 1.76823 1.77167 1.77938 1.78202 1.78815 1.79491 1.80618 1.80922 1.81096 1.82010 1.82818 1.83566 1.83826 1.83957 1.84517 1.84604 1.85481 1.86158 1.87143 1.87772 1.88296 1.89086 1.89944 1.90427 1.90958 1.91825 1.92078 1.92746 1.93001 1.93880 1.93964 1.94481 1.94854 1.95040 1.95584 1.95626 1.97529 1.97613 1.98034 1.98718 2.00410 2.00473 2.01195 2.01747 2.02139 2.02759 2.03145 2.03616 2.04444 2.05307 2.06048 2.06400 2.07663 2.08339 2.08554 2.09227 2.09802 2.09904 2.10285 2.10505 2.10901 2.11050 2.12435 2.13344 2.13496 2.14214 2.14854 2.15557 2.16182 2.17258 2.18399 2.19541 2.20875 2.22284 2.23087 2.23632 2.23782 2.24356 2.25268 2.25765 2.26151 2.27813 2.28730 2.29919 2.30635 2.30909 2.32313 2.32584 2.32942 2.33796 2.34377 2.35572 2.36921 2.39162 2.40126 2.42064 2.42350 2.45294 2.45978 2.46064 2.46218 2.46594 2.47036 2.47262 2.47937 2.48052 2.48589 2.48974 2.49555 2.52065 2.53258 2.54587 2.54678 2.55014 2.55659 2.55876 2.56882 2.58324 2.59083 2.59258 2.60415 2.61257 2.61634 2.62094 2.62177 2.62249 2.63632 2.64142 2.64514 2.65517 2.67561 2.67776 2.69336 2.69499 2.70456 2.70694 2.71007 2.71830 2.72418 2.73514 2.73730 2.74300 2.74428 2.74796 2.75230 2.76295 2.77213 2.77385 2.77563 2.78774 2.79463 2.79833 2.81076 2.81261 2.81660 2.82968 2.83387 2.83730 2.84328 2.84415 2.85787 2.86033 2.86535 2.87740 2.87885 2.89164 2.89768 2.90705 2.91007 2.91466 2.92498 2.92773 2.93923 2.94413 2.94842 2.94911 2.95545 2.95938 2.96444 2.97128 2.97818 2.98533 2.98821 2.99242 2.99367 3.00145 3.00356 3.01115 3.01561 3.02449 3.04040 3.04243 3.05647 3.05779 3.06094 3.07227 3.08910 3.10105 3.12759 3.14964 3.15359 3.17286 3.20671 3.20753 3.22204 3.22209 3.24096 3.25349 3.25536 3.26360 3.27381 3.29734 3.30557 3.31307 3.37147 3.37486 3.38182 3.38399 3.41655 3.42382 3.43412 3.45695 3.46089 3.47641 3.51432 3.55948 3.56883 3.57652 3.58049 3.58150 3.58776 3.59018 3.60994 3.65908 3.66183 3.68539 3.71333 3.73884 3.77212 3.77314 3.81804 3.81838 3.83186 3.83331 3.83493 3.85919 3.86766 3.86836 3.87728 3.87817 3.96038 4.01921 4.01982 4.02909 4.03033 4.04570 4.05262 4.06050 4.10393 4.10448 4.14315 4.14534 4.17533 4.17983 4.18536 4.19218 4.19891 4.20264 4.21540 4.22808 4.33942 4.34024 4.34087 4.53081 4.56612 4.81886 4.83736 4.84664 4.89002 4.89146 5.13779 5.15057 5.21996 5.22032 5.49476 5.49580 5.74085 5.74150 23.62454 23.77074 23.78050 23.88715 23.88763 23.93582 23.94384 23.96135 23.96659 23.96768 23.96865 23.96966 23.99616 23.99807 23.99978 24.00599 24.00921 24.01094 24.02915 24.06148 24.06434 24.10084 24.16242 24.18991 24.19077 24.23165 24.24086 24.24372 35.66467 35.66557 50.02124 50.02188 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 0.646819 0.660446 -0.635811 -0.459110 -0.143638 0.212298 0.116453 0.207851 -0.694991 0.176117 0.182265 0.527459 -0.062559 -0.085211 -0.935748 0.198510 -1.009769 0.198729 0.797088 0.186605 0.186024 0.805177 -0.583984 -0.547731 -0.056618 0.207421 -0.085618 0.212114 -0.672676 0.181536 -0.130925 -0.218483 -0.430794 0.225412 0.198644 -0.344782 0.224873 0.204410 0.213825 0.191873 0.209872 0.189145 0.244185 -0.172805 0.237714 -0.115152 -0.208674 -0.448672 0.225888 0.198946 -0.350518 0.224332 0.204450 0.213898 0.191805 -0.171947 0.210034 0.189028 0.176710 -0.701132 0.218701 0.185716 0.184976 1.00000 -0.4958 -0.0076 1.0157 1.1303 -184.3309 -119.7790 -133.1485 1.2746 1.0080 0.2478 -38.5781 25.9738 12.6043 1.2746 1.0080 0.2478 55.2459 -4.5066 104.6835 19.7129 1.9077 -17.4898 17.8740 0.7469 82.9239 13.0692 -640.0566 -20546.6014 -7296.6165 2.0927 41.8034 324.8023 10.0271 56.2575 38.3985 -3397.3636 -1573.4233 -5148.3471 4.4613 22.5619 -164.5072 GINC-KIMIK2214 EGARCIAP 2024-02-27T00:00:00.000 0 UV/Vis 1 1 Version=EM64L-G09RevD.01 HF=-1345.1949416 RMSD=2.492e-09 PG=C01 [X(C28H31N2O2)] 0 -0.173437 0.003011 1.168755 0 -0.194789 -1.238818 0.454615 0 0.346732 -1.370507 -0.856986 0 -0.753658 -2.418207 1.02456 0 0.330211 -2.562684 -1.539434 0 0.850135 -0.521855 -1.307436 0 -0.797262 -3.610886 0.34281 0 -1.220716 -2.361886 2.001732 0 -0.24886 -3.737419 -0.969611 0 0.820047 -2.60592 -2.503472 0 -1.30382 -4.446721 0.807079 0 -0.124147 -0.014955 2.63576 0 -0.885952 0.896119 3.398994 0 0.681764 -0.946468 3.324692 0 -0.847872 0.865406 4.787228 0 -1.535854 1.602093 2.89209 0 0.729395 -0.954715 4.713438 0 1.292899 -1.642578 2.759386 0 -0.034708 -0.053003 5.470849 0 -1.462243 1.560153 5.353795 0 1.371198 -1.669672 5.22136 0 -0.201524 1.262438 0.485311 0 0.391596 2.430756 1.045226 0 -0.840235 1.425641 -0.776641 0 0.379751 3.640696 0.394901 0 0.921142 2.35364 1.988525 0 -0.879672 2.636846 -1.426246 0 -1.378204 0.588204 -1.207894 0 -0.254394 3.79617 -0.875322 0 -1.448487 2.706352 -2.344035 0 -0.684929 -6.187819 -1.018988 0 -0.15349 -5.036765 -3.098771 0 0.210795 -7.333935 -1.499522 0 -1.731708 -6.392687 -1.283199 0 -0.603418 -6.12812 0.065579 0 0.730437 -6.220583 -3.485834 0 -1.163868 -5.194278 -3.502237 0 0.242798 -4.123223 -3.536051 0 -0.17808 -8.283918 -1.123266 0 1.230186 -7.187649 -1.108203 0 0.721102 -6.351861 -4.571092 0 1.765535 -6.036131 -3.157379 0 -0.2563 -4.926485 -1.636405 0 0.237561 -7.428663 -2.91755 0 -0.255129 4.99048 -1.534186 0 -0.774595 5.146066 -2.898762 0 -0.076089 6.285201 -0.860122 0 0.086665 6.146992 -3.674837 0 -1.81599 5.495162 -2.861698 0 -0.743126 4.194316 -3.42781 0 0.765601 7.22608 -1.719327 0 -1.068306 6.731307 -0.701697 0 0.394184 6.160633 0.112548 0 -0.367907 6.340563 -4.650074 0 1.090403 5.720053 -3.829559 0 0.182485 7.397352 -3.005801 0 0.807743 8.214471 -1.254128 0 1.789889 6.83128 -1.811371 0 0.90446 4.469843 0.851175 0 0.03509 -0.050721 6.976598 0 0.79297 0.663521 7.324793 0 -0.920149 0.247436 7.420472 0 0.309138 -1.03543 7.367733