Gaussian 16 28-Aug-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 617.9336127999995 0 1 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;74,69,80,68,83,78,79,77,87,88,85,86,84,67;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(6,7)(9,10,11,12);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;5.2,13.1,14-1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCHHC2N1FFFFHH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;;s68;s68;s68;s69;s69;s69;s74;s74;s67s68;s77;s77;s74;s80;s80;s80;s83;s79;s79;s78;s78;s79;s78;/rC:3.2627,-.432,3.4532;5.2745,1.6783,3.5883;6.1972,-.2543,3.5976;5.8261,-1.665,6.1096;5.7987,-.5922,5.9194;4.9848,.3529,3.5076;6.6368,1.8932,3.737;7.053,2.8811,3.822;7.2198,.6727,3.7438;8.2496,.3766,3.8357;6.3799,-1.6831,3.6078;6.2233,-2.367,4.8205;6.8466,-1.9014,7.2308;6.5713,-1.3274,8.1191;7.8505,-1.594,6.9283;6.8912,-2.9535,7.5207;6.4066,-3.751,4.8043;6.2885,-4.3145,5.721;6.7249,-4.4149,3.6294;6.8606,-5.4898,3.6373;6.8594,-3.7119,2.4388;7.0915,-4.2501,1.5294;6.6864,-2.3289,2.4002;6.7381,-1.5679,1.0841;6.9474,-.5204,1.3068;5.3616,-1.6254,.3993;5.1042,-2.6547,.1371;5.3667,-1.0296,-.5166;4.5804,-1.243,1.0586;7.8407,-2.0562,.1385;7.6446,-3.0636,-.234;8.8169,-2.0614,.6283;7.9038,-1.3987,-.7317;4.2649,2.7066,3.5842;3.9354,3.3151,2.3648;2.9216,4.2717,2.3802;2.6272,4.756,1.4584;2.2666,4.5977,3.5604;1.4736,5.3361,3.5492;2.6125,3.976,4.7504;2.0815,4.2294,5.6589;3.6229,3.0144,4.7907;3.9693,2.3222,6.1;4.8155,1.6588,5.9201;4.4039,3.3274,7.1757;5.2442,3.9372,6.8353;4.713,2.8014,8.0824;3.5897,4.0027,7.4478;2.8033,1.4507,6.5895;1.9255,2.0578,6.821;3.0885,.9126,7.4969;2.5072,.7187,5.837;4.5864,2.8865,1.0585;5.5257,2.3851,1.2969;4.9257,4.0631,.1373;4.0292,4.565,-.2329;5.48,3.707,-.7343;5.5405,4.8075,.6482;3.69,1.8628,.3429;3.4802,1.0105,.989;4.1737,1.4994,-.5671;2.7346,2.3148,.0667;4.4139,-2.0882,6.5419;3.6816,-1.8992,5.7541;4.1041,-1.5348,7.4313;4.3778,-3.154,6.78;1.6112,-1.254,3.612;.1114,-1.3714,1.6857;1.1263,-.8766,.6581;-.9038,-1.096,1.3827;.1483,-2.462,1.7169;2.1306,-1.0253,1.0625;1.0138,.1963,.4919;1.0139,-1.6119,-.6757;.0157,-1.4824,-1.1026;1.1586,-2.6847,-.5245;.3768,-.9012,3.1417;-.6452,-1.5879,4.0792;.0849,.6166,3.2641;2.066,-1.0952,-1.6742;1.9296,-.0247,-1.8512;3.0691,-1.2238,-1.2598;2.0182,-1.7779,-2.9605;1.9692,-2.329,-3.9706;.1654,1.0198,4.5807;1.0287,1.3558,2.5883;-.6038,-2.9485,3.9337;-1.9474,-1.2085,3.7792;-.8959,.9111,2.8889;-.4546,-1.3534,5.1254;/R:/0/N:13,63,26,30,45,49,55,59,74,69,80,19,38,17,21,40,36,68,83,9,7,4,24,43,53,12,23,42,35,11,34,78,79,6,77,1,87,88,85,86,84,3,2,67/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33)(37,38,39,40)(42,43)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.3,21.3,26.3,27.3,28.3,29.3,30.3,31.3,34.3,41.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3240601.1.iqtc12.q/Gau-1259255.inp" -scrdir="/scratch/3240601.1.iqtc12.q/" mem=8GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empi 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 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 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 16 12 12 1 1 1 1 12 1 1 12 12 12 12 1 1 12 14 19 19 19 19 1 1 62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 18.9984033 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 0 2 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 -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 /aplic/Gaussian/g16b01_iqtc09/g16/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= 2455 RedAO= T EigKep= 1.06D-06 NBF= 2455 NBsUse= 2422 1.00D-06 EigRej= 9.59D-07 NBFU= 2422 (5D, 7F) 5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 70 71 72 73 75 76 81 82 89 90 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 4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 68 69 74 77 78 79 80 83 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 2 3 84 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 67 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 85 86 87 88 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+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 90 90 90 1.00e+00 60 T Grimme-D3 -0.1428447201 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 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 0 617.9336127999995 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;74,69,80,68,83,78,79,77,87,88,85,86,84,67;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(6,7)(9,10,11,12);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;5.2,13.1,14-1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCHHC2N1FFFFHH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;;s68;s68;s68;s69;s69;s69;s74;s74;s67s68;s77;s77;s74;s80;s80;s80;s83;s79;s79;s78;s78;s79;s78;/rC:3.2627,-.432,3.4532;5.2745,1.6783,3.5883;6.1972,-.2543,3.5976;5.8261,-1.665,6.1096;5.7987,-.5922,5.9194;4.9848,.3529,3.5076;6.6368,1.8932,3.737;7.053,2.8811,3.8219;7.2198,.6727,3.7438;8.2496,.3766,3.8357;6.3799,-1.6831,3.6078;6.2233,-2.367,4.8204;6.8466,-1.9014,7.2308;6.5713,-1.3274,8.1192;7.8505,-1.594,6.9283;6.8912,-2.9535,7.5207;6.4066,-3.751,4.8043;6.2885,-4.3145,5.721;6.7249,-4.4149,3.6294;6.8606,-5.4898,3.6373;6.8593,-3.7119,2.4388;7.0915,-4.2501,1.5294;6.6865,-2.3288,2.4002;6.7381,-1.5679,1.0841;6.9474,-.5204,1.3068;5.3616,-1.6254,.3993;5.1042,-2.6548,.1371;5.3667,-1.0296,-.5166;4.5805,-1.243,1.0586;7.8407,-2.0562,.1385;7.6446,-3.0636,-.234;8.8169,-2.0614,.6283;7.9038,-1.3987,-.7317;4.2649,2.7066,3.5842;3.9354,3.3151,2.3648;2.9216,4.2717,2.3802;2.6272,4.756,1.4584;2.2666,4.5978,3.5604;1.4736,5.3361,3.5492;2.6125,3.976,4.7504;2.0815,4.2294,5.6589;3.6229,3.0144,4.7907;3.9693,2.3222,6.1;4.8155,1.6588,5.9201;4.4039,3.3274,7.1757;5.2442,3.9372,6.8353;4.713,2.8014,8.0824;3.5897,4.0027,7.4479;2.8033,1.4507,6.5895;1.9255,2.0578,6.821;3.0885,.9126,7.4969;2.5072,.7187,5.837;4.5864,2.8865,1.0585;5.5257,2.3851,1.2969;4.9257,4.0631,.1374;4.0292,4.565,-.2329;5.48,3.707,-.7343;5.5406,4.8074,.6482;3.6899,1.8628,.3429;3.4802,1.0105,.989;4.1737,1.4994,-.5671;2.7346,2.3148,.0667;4.4139,-2.0882,6.5419;3.6816,-1.8992,5.7541;4.1041,-1.5348,7.4313;4.3778,-3.154,6.78;1.6112,-1.254,3.612;.1114,-1.3714,1.6857;1.1263,-.8766,.6581;-.9038,-1.096,1.3827;.1483,-2.462,1.7169;2.1306,-1.0253,1.0625;1.0138,.1963,.4918;1.0139,-1.6119,-.6757;.0157,-1.4824,-1.1026;1.1586,-2.6847,-.5245;.3768,-.9012,3.1417;-.6452,-1.5879,4.0792;.0849,.6166,3.2641;2.066,-1.0952,-1.6742;1.9296,-.0247,-1.8512;3.0691,-1.2238,-1.2598;2.0182,-1.7779,-2.9605;1.9692,-2.329,-3.9706;.1654,1.0198,4.5807;1.0287,1.3558,2.5883;-.6038,-2.9485,3.9338;-1.9474,-1.2085,3.7792;-.8959,.9111,2.8889;-.4546,-1.3534,5.1254;/R:/0/N:13,63,26,30,45,49,55,59,74,69,80,19,38,17,21,40,36,68,83,9,7,4,24,43,53,12,23,42,35,11,34,78,79,6,77,1,87,88,85,86,84,3,2,67/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33)(37,38,39,40)(42,43)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.3,21.3,26.3,27.3,28.3,29.3,30.3,31.3,34.3,41.1 0.0721573 0.0674494 0.0588563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2623 2610 2622 2622 2623 MxSgAt= 90 MxSgA2= 90. 1 Closed 1 1 1 -3639.51950460531 -3640.06227831393 -0.542773708617 -3641.63845019123 -1.576171877305 -3641.70251489957 -0.064064708340 -3641.85193376212 -0.149418862542 -3641.85807252581 -0.006138763696 -3641.85968926500 -0.001616739184 -3641.85982210285 -0.000132837851 -3641.85985233828 -0.000030235433 -3641.85985608463 -0.000003746354 -3641.85985626843 -0.000000183796 -3641.85985634453 -0.000000076103 -3641.85985632464 0.000000019891 -3641.85985625122 0.000000073422 -3641.85985625579 -0.000000004573 -3641.85985625855 -0.000000002756 -3641.85985626385 -0.000000005297 -3641.85985625998 0.000000003869 -3641.85985625854 0.000000001435 -3641.85985625966 -0.000000001119 -3641.85985628580 -0.000000026143 -3641.85985628629 -0.000000000491 -3641.85985628956 -0.000000003265 -3641.85985629 23 3.628960941894e+03 -2.243537599796e+04 8.244296577664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1058279343 LenY= 1050575943 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.09706 1.09981 1.10209 1.10564 1.10902 1.11101 1.11109 1.11537 1.11804 1.11885 1.12264 1.12445 1.12573 1.12743 1.13155 1.13403 1.13860 1.14044 1.14137 1.14425 1.14525 1.14888 1.15140 1.15544 1.15788 1.15820 1.15882 1.16329 1.16606 1.16822 1.17160 1.17346 1.17624 1.17874 1.18146 1.18344 1.18460 1.18652 1.18754 1.18900 1.19320 1.19750 1.19977 1.20411 1.20650 1.20860 1.21262 1.21376 1.21503 1.21759 1.21908 1.22262 1.22527 1.22892 1.23001 1.23227 1.23371 1.23629 1.24039 1.24370 1.24980 1.25043 1.25385 1.25489 1.25902 1.26114 1.26201 1.26323 1.26462 1.26631 1.26717 1.27054 1.27197 1.27531 1.27666 1.27840 1.27972 1.28290 1.28543 1.28707 1.29007 1.29297 1.29636 1.29870 1.29952 1.30160 1.30605 1.30664 1.31034 1.31230 1.31412 1.31579 1.31728 1.32000 1.32135 1.32428 1.32565 1.33095 1.33173 1.33277 1.33711 1.33894 1.34158 1.34393 1.34631 1.34824 1.34932 1.35165 1.35407 1.35956 1.36076 1.36254 1.36627 1.36823 1.36863 1.37098 1.37384 1.37647 1.38048 1.38298 1.38613 1.38766 1.39030 1.39140 1.39369 1.39428 1.39571 1.39878 1.39909 1.40202 1.40429 1.40858 1.41079 1.41094 1.41482 1.41705 1.41955 1.42064 1.42118 1.42344 1.42880 1.43121 1.43245 1.43835 1.43986 1.44069 1.44300 1.44541 1.44688 1.44812 1.45039 1.45266 1.45542 1.45769 1.45813 1.46074 1.46320 1.46530 1.46875 1.47019 1.47143 1.47415 1.47594 1.47844 1.48304 1.48464 1.48647 1.48920 1.49088 1.49262 1.49623 1.49637 1.49814 1.50306 1.50445 1.50800 1.50850 1.51053 1.51115 1.51276 1.51608 1.51807 1.52031 1.52218 1.52452 1.53030 1.53107 1.53590 1.53675 1.54120 1.54347 1.54474 1.54590 1.54806 1.54947 1.55378 1.55628 1.55637 1.55988 1.56394 1.56482 1.56934 1.57099 1.57296 1.57615 1.57913 1.58182 1.58236 1.58441 1.58607 1.58850 1.59486 1.59697 1.59862 1.60042 1.60506 1.60602 1.60960 1.61444 1.61654 1.61889 1.62129 1.62138 1.62563 1.62977 1.63282 1.63535 1.63862 1.64103 1.64171 1.64491 1.64550 1.65041 1.65202 1.65500 1.65795 1.65821 1.66302 1.66450 1.66709 1.66933 1.67084 1.67289 1.67551 1.68001 1.68102 1.68256 1.68518 1.68882 1.69300 1.69657 1.69737 1.70001 1.70173 1.70406 1.70665 1.70974 1.71416 1.71634 1.72091 1.72165 1.72338 1.72612 1.72785 1.73163 1.73403 1.73454 1.73779 1.74240 1.74616 1.74807 1.75103 1.75574 1.75936 1.76212 1.76360 1.76621 1.77102 1.77240 1.77316 1.77459 1.77717 1.77884 1.78191 1.78311 1.78625 1.78929 1.79443 1.79823 1.79876 1.79979 1.80259 1.80499 1.80738 1.80915 1.81165 1.81245 1.81466 1.81809 1.82033 1.82423 1.82571 1.82813 1.83021 1.83285 1.83522 1.83894 1.84135 1.84929 1.85044 1.85380 1.85802 1.85879 1.86299 1.86589 1.86925 1.87093 1.87405 1.87850 1.88197 1.88471 1.88895 1.89173 1.89248 1.89367 1.89630 1.90056 1.90623 1.91088 1.91149 1.91804 1.91867 1.92279 1.92498 1.92613 1.92674 1.93496 1.93829 1.94255 1.94673 1.94959 1.95105 1.95214 1.95984 1.96185 1.96677 1.96990 1.97298 1.97839 1.97898 1.98249 1.98576 1.99013 1.99053 1.99680 2.00045 2.00495 2.00835 2.00955 2.01545 2.02012 2.02696 2.02969 2.03476 2.03596 2.03882 2.04493 2.05407 2.05566 2.06038 2.06293 2.06417 2.06598 2.07262 2.07943 2.08379 2.08687 2.09283 2.09579 2.09925 2.10549 2.10830 2.11104 2.11378 2.11465 2.12176 2.13009 2.13110 2.13855 2.13991 2.14366 2.14992 2.15256 2.15577 2.15934 2.16414 2.16901 2.17708 2.17758 2.17866 2.18360 2.18743 2.19429 2.19913 2.20732 2.21248 2.21333 2.21833 2.21939 2.22362 2.22676 2.22916 2.23674 2.24258 2.24605 2.24853 2.25497 2.25781 2.26231 2.26732 2.27275 2.27814 2.27899 2.28926 2.29120 2.29370 2.29718 2.29936 2.30439 2.30747 2.30806 2.31617 2.31711 2.32056 2.32616 2.33010 2.33399 2.33492 2.33625 2.34330 2.34569 2.34952 2.35235 2.35918 2.36405 2.36787 2.37207 2.37853 2.38118 2.38518 2.39157 2.39473 2.39724 2.40475 2.41099 2.41277 2.42046 2.42932 2.43491 2.43846 2.44016 2.44612 2.44675 2.45091 2.45529 2.45713 2.46011 2.46574 2.47182 2.47719 2.48311 2.48615 2.48870 2.49134 2.49930 2.50266 2.51278 2.51454 2.51793 2.51816 2.53090 2.53943 2.54722 2.54823 2.55655 2.56541 2.56880 2.57418 2.58184 2.58231 2.59123 2.59227 2.60516 2.60585 2.60820 2.61762 2.62090 2.62624 2.62774 2.63146 2.63723 2.64947 2.65581 2.65920 2.66494 2.66952 2.67405 2.67630 2.67796 2.68266 2.68751 2.69374 2.69708 2.70364 2.71113 2.71218 2.71932 2.72095 2.72606 2.72821 2.73346 2.73512 2.73777 2.74269 2.74582 2.75259 2.75990 2.76291 2.76558 2.77042 2.77599 2.78068 2.78415 2.79356 2.79678 2.80094 2.80543 2.81103 2.81630 2.82228 2.82458 2.82829 2.83133 2.83694 2.84052 2.84417 2.84815 2.84957 2.85067 2.85289 2.85389 2.86158 2.86475 2.87068 2.87392 2.87692 2.87737 2.88162 2.88471 2.88774 2.89233 2.89373 2.89628 2.90093 2.90220 2.90843 2.90913 2.91156 2.91551 2.91707 2.92042 2.92105 2.92683 2.93073 2.93152 2.93733 2.94170 2.94449 2.94728 2.95211 2.95413 2.95527 2.96154 2.96552 2.96837 2.97010 2.97369 2.97654 2.97944 2.98237 2.98272 2.98714 2.99073 2.99472 2.99760 3.00046 3.00600 3.00762 3.01414 3.01453 3.01629 3.01804 3.02041 3.02443 3.03143 3.03570 3.03824 3.04393 3.04518 3.05237 3.05354 3.05660 3.06010 3.06135 3.06381 3.06768 3.07030 3.07360 3.07860 3.08430 3.08615 3.08753 3.09112 3.09916 3.10203 3.10273 3.10784 3.11134 3.11265 3.11728 3.11941 3.12194 3.12630 3.12834 3.13043 3.13696 3.13946 3.14159 3.14360 3.14524 3.14921 3.15105 3.15420 3.15595 3.15979 3.16201 3.16563 3.16669 3.16839 3.17286 3.17363 3.17554 3.18049 3.18584 3.18635 3.18735 3.18954 3.19063 3.19636 3.19728 3.20058 3.20268 3.20467 3.20875 3.21217 3.21311 3.21394 3.21711 3.21849 3.22089 3.22586 3.22752 3.22774 3.23239 3.23353 3.23429 3.23697 3.24160 3.24305 3.24416 3.24691 3.25022 3.25269 3.25369 3.25754 3.26031 3.26180 3.26614 3.26869 3.27172 3.27308 3.27463 3.28035 3.28142 3.28446 3.28748 3.28850 3.28952 3.29600 3.29819 3.30240 3.30515 3.30758 3.31039 3.31213 3.31609 3.31907 3.32201 3.32483 3.32680 3.33090 3.33314 3.33390 3.33935 3.34107 3.34194 3.34642 3.34790 3.35107 3.35329 3.35674 3.35868 3.36085 3.36283 3.36511 3.36850 3.36950 3.37312 3.37494 3.37747 3.38032 3.38098 3.38359 3.38667 3.38895 3.39185 3.39619 3.40038 3.40158 3.40366 3.40531 3.40752 3.41194 3.41220 3.41447 3.41625 3.42215 3.42540 3.42562 3.42833 3.43066 3.43295 3.43539 3.43863 3.44432 3.44545 3.44633 3.44839 3.45301 3.45478 3.45725 3.45885 3.46265 3.46690 3.46730 3.47057 3.47383 3.47630 3.47807 3.47923 3.48205 3.48564 3.48982 3.49242 3.49429 3.49558 3.49782 3.50253 3.50539 3.50710 3.50892 3.50934 3.51418 3.51757 3.52082 3.52339 3.52566 3.52764 3.53012 3.53236 3.53494 3.53685 3.54200 3.54338 3.54404 3.54866 3.55054 3.55286 3.55439 3.55981 3.56075 3.56357 3.56665 3.56805 3.56927 3.57115 3.57229 3.57636 3.57959 3.58172 3.58580 3.58683 3.58801 3.58956 3.59471 3.59944 3.60173 3.60270 3.60640 3.60658 3.60796 3.61018 3.61451 3.61497 3.61744 3.61900 3.62326 3.62537 3.62840 3.63322 3.63455 3.63766 3.64169 3.64297 3.64655 3.65065 3.65399 3.65530 3.65801 3.66003 3.66079 3.66171 3.66368 3.66778 3.66986 3.67299 3.67560 3.67755 3.67895 3.68180 3.68411 3.68921 3.68962 3.69189 3.69340 3.69611 3.69739 3.69950 3.70598 3.70836 3.70986 3.71115 3.71408 3.71524 3.71803 3.72114 3.72416 3.72798 3.73116 3.73336 3.73669 3.74024 3.74479 3.75044 3.75222 3.75395 3.75705 3.76089 3.76869 3.77139 3.77404 3.77863 3.78416 3.78967 3.79169 3.79536 3.79916 3.80134 3.80290 3.80809 3.81086 3.81145 3.81298 3.81950 3.82216 3.82370 3.82624 3.82941 3.83287 3.83638 3.83959 3.84462 3.84750 3.84956 3.85659 3.85799 3.85964 3.86179 3.86560 3.86608 3.87160 3.87325 3.88163 3.88333 3.88641 3.89046 3.89164 3.89665 3.89998 3.90553 3.90755 3.91072 3.91392 3.91620 3.91854 3.92446 3.92529 3.93001 3.93189 3.93804 3.93819 3.94704 3.95065 3.95416 3.95924 3.95997 3.96948 3.97119 3.97421 3.97547 3.97551 3.97953 3.98203 3.98766 3.99142 3.99252 3.99991 4.00405 4.00824 4.01060 4.01415 4.01840 4.02185 4.02461 4.02992 4.03037 4.03313 4.03910 4.04275 4.04391 4.04838 4.04930 4.05552 4.05994 4.06458 4.06663 4.06821 4.07130 4.07416 4.07824 4.08142 4.08528 4.09104 4.09325 4.09612 4.10046 4.10165 4.10324 4.10600 4.10773 4.11305 4.11543 4.11717 4.11953 4.12453 4.12803 4.12888 4.13251 4.13528 4.13697 4.14046 4.14142 4.14286 4.14558 4.14686 4.15206 4.15515 4.15976 4.16188 4.16564 4.16905 4.17065 4.17604 4.17812 4.18118 4.18441 4.18728 4.18902 4.19274 4.19678 4.19902 4.19990 4.20467 4.20741 4.21273 4.21470 4.21716 4.22277 4.22308 4.22426 4.22854 4.23219 4.23594 4.23835 4.24039 4.24427 4.24704 4.25035 4.25269 4.25316 4.25794 4.26298 4.26457 4.26708 4.26877 4.27331 4.27421 4.27600 4.27901 4.28226 4.28462 4.28570 4.28950 4.29207 4.29605 4.29753 4.30085 4.30168 4.30453 4.30689 4.30954 4.31039 4.31206 4.31441 4.31561 4.32023 4.32096 4.32220 4.32410 4.32755 4.32980 4.33473 4.33717 4.33946 4.34137 4.34521 4.34631 4.35043 4.35214 4.35305 4.35653 4.35851 4.36261 4.36649 4.36934 4.37170 4.37290 4.37699 4.38107 4.38426 4.38632 4.38946 4.39284 4.39395 4.39622 4.39823 4.39955 4.40600 4.40881 4.41033 4.41491 4.42021 4.42047 4.42583 4.42773 4.43251 4.43651 4.43996 4.44088 4.44189 4.44857 4.45090 4.45612 4.45731 4.45980 4.46565 4.46775 4.47428 4.47555 4.47837 4.48049 4.48364 4.48569 4.48866 4.49235 4.49487 4.49744 4.50036 4.50566 4.50916 4.51095 4.51426 4.51782 4.52168 4.52819 4.52914 4.53400 4.53746 4.54132 4.54296 4.54457 4.54775 4.55307 4.55577 4.56111 4.56340 4.57170 4.58012 4.58207 4.58594 4.59010 4.59122 4.59288 4.60588 4.60685 4.61104 4.62146 4.62269 4.62711 4.63493 4.64072 4.64510 4.64741 4.65144 4.65867 4.65908 4.65985 4.66147 4.66356 4.66771 4.67036 4.67870 4.68127 4.68682 4.69198 4.69446 4.69610 4.69958 4.70411 4.71142 4.71255 4.72030 4.72230 4.73015 4.73172 4.73307 4.73736 4.73994 4.74325 4.74694 4.75181 4.75241 4.75305 4.75921 4.76171 4.76640 4.77130 4.77306 4.77483 4.77627 4.77863 4.78060 4.78289 4.78737 4.79288 4.79361 4.79410 4.79832 4.80682 4.81080 4.81515 4.81699 4.82316 4.82928 4.83087 4.83418 4.84049 4.84263 4.84520 4.84776 4.84849 4.85655 4.85923 4.86771 4.87020 4.87130 4.88014 4.89375 4.89744 4.90300 4.90878 4.91190 4.91275 4.91376 4.91789 4.92065 4.92240 4.92721 4.93148 4.93468 4.94159 4.94251 4.94717 4.95369 4.95565 4.96270 4.96469 4.96943 4.97376 4.97892 4.98510 4.98767 4.99103 4.99324 4.99757 5.00437 5.00899 5.01415 5.02856 5.03198 5.03444 5.03541 5.03880 5.04266 5.04759 5.05289 5.05835 5.06080 5.07553 5.07918 5.09037 5.09413 5.09623 5.09973 5.10969 5.11173 5.11344 5.11831 5.12946 5.13917 5.14231 5.14509 5.14595 5.15194 5.15480 5.15753 5.16150 5.16458 5.17000 5.17415 5.17807 5.18327 5.19110 5.20380 5.20932 5.21544 5.21662 5.21808 5.22562 5.23038 5.23913 5.24550 5.24912 5.25385 5.25808 5.26090 5.26902 5.27221 5.27676 5.28127 5.28982 5.29259 5.30240 5.30658 5.31528 5.32251 5.32470 5.33161 5.33451 5.33768 5.34165 5.34422 5.34959 5.35825 5.36178 5.36830 5.37549 5.37773 5.37972 5.38806 5.39534 5.39774 5.40229 5.40375 5.40788 5.41013 5.41665 5.41987 5.42312 5.42670 5.43048 5.43110 5.43440 5.43769 5.44379 5.44826 5.44855 5.45147 5.45502 5.46107 5.46226 5.46302 5.46579 5.46911 5.47344 5.47686 5.48533 5.48881 5.49525 5.50062 5.50370 5.51077 5.52475 5.53084 5.53112 5.54085 5.54811 5.55245 5.55587 5.55888 5.56168 5.56800 5.57464 5.57765 5.57988 5.58671 5.58819 5.58972 5.59233 5.59717 5.60264 5.60751 5.61814 5.61892 5.62491 5.63613 5.63916 5.64489 5.64689 5.65254 5.65727 5.66230 5.66482 5.66622 5.68005 5.68894 5.69350 5.69568 5.70294 5.71462 5.71940 5.72202 5.72575 5.73015 5.73705 5.74116 5.74396 5.74943 5.75035 5.75602 5.75923 5.76430 5.76953 5.77471 5.77632 5.78139 5.78377 5.78856 5.79272 5.79682 5.79858 5.80169 5.80463 5.80646 5.81467 5.82492 5.83015 5.83050 5.84607 5.84951 5.85597 5.85666 5.86158 5.86243 5.86698 5.87937 5.88818 5.89820 5.90558 5.92041 5.93654 5.94287 5.94785 5.95948 5.97598 5.98300 5.98574 5.98840 5.99920 6.00387 6.01056 6.02396 6.02972 6.03549 6.04677 6.05085 6.05921 6.06824 6.08404 6.08697 6.15335 6.16495 6.22708 6.24835 6.32378 6.35438 6.39484 6.52301 6.54572 6.55478 6.56015 6.61255 6.82570 6.84683 6.88474 6.89504 6.90508 6.90933 6.91296 6.92496 6.92841 6.94170 6.95193 6.97224 6.98820 6.99974 7.02852 7.06160 7.08567 7.14156 7.15564 7.19787 7.20731 7.28602 7.30842 7.37096 7.39337 7.40548 7.43056 7.44183 7.45235 7.49133 7.56489 7.59544 7.66641 7.67423 8.55352 8.62829 8.65293 8.66198 8.69167 8.71249 8.73387 8.77628 8.79778 8.88293 8.91231 8.95016 9.01705 9.05124 9.13151 9.17333 9.31673 9.41271 9.43588 9.55849 12.99179 12.99233 12.99309 12.99372 12.99534 12.99599 12.99825 13.00497 13.04688 13.19449 13.21651 13.21927 13.22971 13.27415 13.33154 13.55230 23.18682 23.23481 23.27057 23.30485 23.31964 23.32994 23.33994 23.35735 23.36771 23.37282 23.39763 23.40114 23.45992 23.50660 23.54199 23.56664 23.58263 23.60124 23.60226 23.64750 23.66278 23.75651 23.78580 23.86936 23.88608 23.89250 23.89936 23.91991 23.97085 23.98930 24.00034 24.02148 24.03869 24.11850 24.12776 32.59574 33.45556 33.65016 44.88143 57.84660 57.91404 57.99723 58.02274 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H O C C H H H H C H H C C C C H H C N F F F F H H -1.584693 0.612524 0.569094 1.435736 0.199611 2.103052 -0.130601 -0.034936 -0.143594 -0.031943 -0.609656 0.196168 -1.365287 0.210383 0.210430 0.215463 -0.316016 -0.008658 -0.231297 0.091774 -0.187040 0.006234 -0.103426 1.562781 0.066177 -0.885554 0.222554 0.192434 -0.048949 -1.393318 0.184559 0.248585 0.228742 -0.503251 0.078767 -0.236623 -0.025002 -0.158137 0.059050 -0.308065 -0.046263 0.225445 1.442441 0.168983 -1.373769 0.220823 0.209727 0.218316 -0.917943 0.232946 0.169474 -0.230296 1.565309 0.045209 -1.385155 0.189421 0.225771 0.246596 -1.146903 -0.008758 0.248648 0.267815 -0.845576 -0.154605 0.156589 0.225858 -0.462663 -1.127508 0.413242 0.172629 0.234810 -0.298009 0.270261 -0.360176 0.146103 0.120894 1.582253 0.189192 0.106048 0.300490 0.181262 0.052517 -0.314568 -0.343742 -0.431239 -0.214246 -0.378448 -0.427965 0.118698 0.131991 -0.00000 9.4232 5.8985 4.4240 11.9650 -207.3759 -271.7190 -287.1854 2.4821 42.5255 -2.5661 48.0509 -16.2922 -31.7586 2.4821 42.5255 -2.5661 -2569.8275 45.3569 -2168.1798 -952.6464 27.1094 -578.7550 -894.8895 115.0849 -744.2498 -34.5644 -30192.4548 -9447.8671 -24737.2388 864.6547 -8199.3326 323.0126 -698.3344 -8574.2701 -801.4284 -6737.4939 -8919.0417 -5843.0645 -161.9777 -2928.9548 272.9688 GINC-G4NODEAG1 ROOT 28-Aug-2024 0 Title 0 1 Version=ES64L-G16RevB.01 HF=-3641.8598563 RMSD=7.396e-08 Dipole=3.707385,2.3206442,1.7405397 Quadrupole=35.7246359,-12.1128805,-23.6117555,1.8453783,31.6166438,-1.9078596 PG=C01 [X(C35H46Cu1F4N3O1)] 0 3.262667 -0.431989 3.45322 0 5.274522 1.678289 3.58832 0 6.19717 -0.254334 3.597625 0 5.826091 -1.664987 6.10963 0 5.798732 -0.59216 5.9194 0 4.984776 0.352875 3.50755 0 6.636753 1.89316 3.737028 0 7.05298 2.881117 3.821948 0 7.21984 0.672732 3.74377 0 8.249567 0.376576 3.835677 0 6.379857 -1.683149 3.607791 0 6.223262 -2.367003 4.820448 0 6.846579 -1.901372 7.230836 0 6.57135 -1.327384 8.119153 0 7.850467 -1.594034 6.928291 0 6.891242 -2.953517 7.52072 0 6.40661 -3.750957 4.804265 0 6.288536 -4.314512 5.720998 0 6.724883 -4.414904 3.629394 0 6.860591 -5.489819 3.637282 0 6.859346 -3.711859 2.438845 0 7.091499 -4.250084 1.529445 0 6.686453 -2.328848 2.400208 0 6.738125 -1.567868 1.084064 0 6.947416 -0.520419 1.306768 0 5.361621 -1.62544 0.399308 0 5.104218 -2.654753 0.137065 0 5.366677 -1.029606 -0.516569 0 4.580451 -1.243045 1.058636 0 7.840692 -2.05616 0.138509 0 7.644603 -3.063646 -0.23403 0 8.816857 -2.061396 0.628334 0 7.903805 -1.398689 -0.731695 0 4.264919 2.706628 3.584218 0 3.935444 3.315126 2.364796 0 2.921571 4.271725 2.380217 0 2.627231 4.756016 1.458428 0 2.266555 4.597751 3.560357 0 1.473593 5.336051 3.54916 0 2.6125 3.975963 4.750353 0 2.081494 4.22944 5.658922 0 3.622907 3.014435 4.790712 0 3.969286 2.322186 6.099977 0 4.815461 1.658791 5.92009 0 4.403882 3.327397 7.175664 0 5.244222 3.937177 6.835287 0 4.712958 2.801358 8.082368 0 3.589695 4.002731 7.447854 0 2.803274 1.450742 6.589458 0 1.925451 2.05781 6.821044 0 3.088474 0.912639 7.496874 0 2.507179 0.718708 5.836961 0 4.586437 2.886489 1.058532 0 5.525679 2.385057 1.296853 0 4.925674 4.063067 0.137354 0 4.029224 4.564967 -0.232925 0 5.479978 3.706955 -0.734283 0 5.540553 4.807449 0.648168 0 3.689947 1.862815 0.342944 0 3.480225 1.010476 0.988976 0 4.173744 1.499424 -0.567115 0 2.73457 2.314826 0.066723 0 4.413884 -2.088207 6.541896 0 3.681617 -1.899215 5.754139 0 4.104099 -1.534789 7.431278 0 4.377801 -3.153964 6.779964 0 1.611156 -1.253986 3.612043 0 0.111415 -1.37143 1.685742 0 1.126304 -0.876556 0.658144 0 -0.903803 -1.096006 1.382671 0 0.148305 -2.461962 1.716876 0 2.130634 -1.025329 1.062471 0 1.013763 0.196325 0.491845 0 1.013941 -1.611925 -0.675666 0 0.015688 -1.482429 -1.102614 0 1.158601 -2.684674 -0.524487 0 0.376777 -0.901248 3.14174 0 -0.645154 -1.587896 4.079216 0 0.084946 0.616576 3.264087 0 2.066032 -1.09516 -1.674178 0 1.929565 -0.024741 -1.851159 0 3.069115 -1.223762 -1.259847 0 2.018212 -1.777945 -2.960479 0 1.969186 -2.329003 -3.97058 0 0.165439 1.019803 4.580666 0 1.028673 1.355839 2.588331 0 -0.603822 -2.948516 3.933753 0 -1.947436 -1.208487 3.779234 0 -0.89593 0.911117 2.888946 0 -0.454581 -1.353408 5.125428