Gaussian 16 30-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=6) empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 599.9249063999996 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;67,71,74,77,89,90,91;79,80,78,81,82,69;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);(1,2)(4,5);/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;1.3,6.1,7.1;3.3,6.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFHHHHHHNO1O1/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;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s79;s80;s80;s79;s80;s79;s77;s77;s77;s89;s89;/rC:2.1857,-.9995,4.3125;3.4754,.8752,6.1918;4.5176,-.9945,6.1406;3.2446,-3.1892,7.5541;3.2108,-2.1248,7.7888;3.4474,-.3521,5.6143;4.5513,1.0009,7.0583;4.7413,1.9061,7.607;5.2069,-.1829,7.0293;6.0874,-.5211,7.546;4.8876,-2.3418,5.7834;4.2934,-3.4057,6.4745;3.5795,-3.9299,8.8552;2.8436,-3.689,9.6262;4.5663,-3.6491,9.2303;3.5688,-5.0134,8.7196;4.6519,-4.6976,6.0885;4.2062,-5.5476,6.5885;5.5508,-4.9098,5.0537;5.8035,-5.9211,4.7592;6.1079,-3.835,4.3754;6.7828,-4.0194,3.55;5.7865,-2.5236,4.7233;6.3268,-1.3541,3.9147;6.1286,-.4351,4.4683;5.5797,-1.2531,2.5754;5.7479,-2.1423,1.9645;5.9175,-.3804,2.0111;4.5023,-1.1682,2.73;7.8432,-1.4298,3.6992;8.125,-2.2849,3.0814;8.3773,-1.5114,4.6487;8.195,-.5299,3.1888;2.5057,1.9004,5.9012;2.6729,2.6663,4.7401;1.6943,3.6218,4.4577;1.7873,4.2327,3.5688;.6026,3.7945,5.2946;-.1543,4.5294,5.0528;.4607,3.0149,6.4361;-.4108,3.1505,7.061;1.41,2.0489,6.7669;1.2229,1.1398,7.9733;2.2077,.7866,8.2839;.5999,1.8523,9.179;1.1463,2.7622,9.4373;.6161,1.1911,10.0484;-.4428,2.1217,8.9996;.3919,-.095,7.5835;-.6132,.199,7.2763;.3058,-.7792,8.4311;.8534,-.6391,6.7577;3.8443,2.4724,3.7894;4.498,1.7037,4.2016;4.6787,3.753,3.6487;4.1007,4.5627,3.1976;5.5473,3.571,3.0113;5.0385,4.1001,4.62;3.3589,1.9704,2.4217;2.7873,1.0446,2.524;4.2049,1.7692,1.7614;2.7178,2.7066,1.9314;1.8561,-3.5884,7.0303;1.6065,-3.0393,6.1196;1.0858,-3.3802,7.7762;1.818,-4.653,6.7895;.7364,-1.6405,2.8659;.673,-2.2602,3.7655;2.0392,-3.8797,2.1352;1.7219,-1.4061,2.4526;-.37,-.625,2.6559;-.1046,.0256,1.8174;-1.2865,-1.1459,2.3501;-.7073,.2393,3.8827;-.9074,-.4049,4.7393;.1464,.871,4.144;-1.9242,1.1169,3.6229;.9334,-3.384,1.8024;-.343,-4.0453,2.3223;.7966,-2.7449,.4209;-.608,-5.2435,1.6152;.7799,-3.7384,-.5891;1.6656,-2.1148,.224;-.2026,-4.3239,3.368;-.1272,-2.174,.3075;-1.2293,-3.4186,2.2051;-1.7639,1.8378,2.826;-2.8079,.5152,3.4038;-2.303,1.9281,4.8401;-2.4817,3.13,4.6961;-2.4181,1.3339,5.904;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,77,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2,89,90,91;79,80,78,81,82,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34)(36,37);(1,2)(4,5)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,36.1,37.1;3.3,6.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3242388.1.iqtc12.q/Gau-1735993.inp" -scrdir="/scratch/3242388.1.iqtc12.q/" mem=8GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=6) 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=6,38=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 Card Required 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 91 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 12 1 16 1 12 1 1 12 1 1 12 12 12 12 19 19 1 1 1 1 1 1 14 16 16 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 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 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 1 0 1 0 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 2 0 0 -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 -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= 2452 RedAO= T EigKep= 1.01D-06 NBF= 2452 NBsUse= 2419 1.00D-06 EigRej= 9.15D-07 NBFU= 2419 (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 68 70 72 73 75 76 83 84 85 86 87 88 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 67 71 74 77 78 79 80 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 89 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 69 90 91 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 81 82 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 91 91 91 1.00e+00 60 T Grimme-D3 -0.1459974719 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 0 599.9249063999996 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;67,71,74,77,89,90,91;79,80,78,81,82,69;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);(1,2)(4,5);/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;1.3,6.1,7.1;3.3,6.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFHHHHHHNO1O1/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;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s79;s80;s80;s79;s80;s79;s77;s77;s77;s89;s89;/rC:2.1857,-.9995,4.3125;3.4754,.8752,6.1918;4.5176,-.9945,6.1406;3.2446,-3.1892,7.5541;3.2108,-2.1248,7.7888;3.4474,-.3521,5.6143;4.5513,1.0009,7.0583;4.7413,1.9061,7.607;5.2069,-.1829,7.0293;6.0874,-.5211,7.5459;4.8876,-2.3418,5.7834;4.2934,-3.4057,6.4745;3.5795,-3.9299,8.8552;2.8436,-3.689,9.6262;4.5663,-3.6491,9.2303;3.5688,-5.0134,8.7196;4.6519,-4.6976,6.0885;4.2062,-5.5476,6.5886;5.5508,-4.9098,5.0537;5.8035,-5.9211,4.7592;6.1079,-3.835,4.3754;6.7828,-4.0194,3.55;5.7865,-2.5237,4.7233;6.3268,-1.3541,3.9147;6.1286,-.4351,4.4683;5.5797,-1.2531,2.5754;5.7479,-2.1423,1.9645;5.9175,-.3804,2.0111;4.5022,-1.1682,2.73;7.8432,-1.4298,3.6992;8.1251,-2.2849,3.0814;8.3772,-1.5114,4.6487;8.195,-.5299,3.1888;2.5057,1.9004,5.9012;2.6729,2.6663,4.7401;1.6943,3.6218,4.4577;1.7873,4.2327,3.5688;.6026,3.7945,5.2947;-.1543,4.5294,5.0528;.4607,3.0149,6.4361;-.4108,3.1505,7.061;1.41,2.0489,6.7669;1.2229,1.1398,7.9733;2.2077,.7866,8.2839;.5999,1.8523,9.179;1.1463,2.7621,9.4372;.6162,1.1911,10.0484;-.4428,2.1217,8.9996;.3919,-.095,7.5835;-.6132,.199,7.2763;.3058,-.7792,8.4311;.8534,-.6391,6.7577;3.8443,2.4724,3.7894;4.498,1.7037,4.2016;4.6787,3.753,3.6487;4.1007,4.5627,3.1976;5.5473,3.571,3.0113;5.0385,4.1001,4.62;3.3589,1.9703,2.4218;2.7873,1.0446,2.524;4.2049,1.7692,1.7614;2.7178,2.7066,1.9314;1.8561,-3.5884,7.0303;1.6065,-3.0393,6.1196;1.0858,-3.3802,7.7762;1.818,-4.653,6.7895;.7364,-1.6405,2.8659;.6729,-2.2602,3.7655;2.0392,-3.8797,2.1352;1.7219,-1.4061,2.4526;-.37,-.625,2.6559;-.1046,.0256,1.8174;-1.2865,-1.1459,2.3501;-.7073,.2393,3.8827;-.9074,-.4049,4.7393;.1464,.871,4.144;-1.9242,1.1169,3.6229;.9334,-3.384,1.8024;-.343,-4.0453,2.3223;.7966,-2.7449,.4209;-.608,-5.2435,1.6152;.7799,-3.7384,-.5891;1.6656,-2.1148,.224;-.2026,-4.3239,3.368;-.1272,-2.174,.3074;-1.2293,-3.4186,2.2051;-1.7639,1.8378,2.826;-2.8079,.5152,3.4038;-2.303,1.9281,4.8401;-2.4817,3.13,4.6961;-2.4181,1.3339,5.904;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,77,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2,89,90,91;79,80,78,81,82,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34)(36,37);(1,2)(4,5)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,36.1,37.1;3.3,6.1 0.0808329 0.0671707 0.0534683 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= 2560 2524 2531 2546 2560 MxSgAt= 91 MxSgA2= 91. 1 Closed 1 1 1 -3553.05750196070 -3552.88607451945 0.171427441250 -3554.58798823671 -1.701913717261 -3555.45537542169 -0.867387184981 -3555.48309766281 -0.027722241113 -3555.50661772351 -0.023520060700 -3555.50887795221 -0.002260228706 -3555.50912804178 -0.000250089566 -3555.50914427130 -0.000016229520 -3555.50915683826 -0.000012566965 -3555.50915771047 -0.000000872205 -3555.50915794037 -0.000000229902 -3555.50915798822 -0.000000047852 -3555.50915770190 0.000000286327 -3555.50915764286 0.000000059035 -3555.50915767609 -0.000000033235 -3555.50915768835 -0.000000012255 -3555.50915769601 -0.000000007656 -3555.50915770 18 3.542845824021e+03 -2.162066140147e+04 7.904266077189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1058357061 LenY= 1050692469 Requested convergence on RMS density matrix=1.00D-06 within 128 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT227194.600S Fri Aug 30 15:21:56 2024 -24.63763 -24.63672 -19.17086 -19.16974 -19.03286 -14.55410 -14.39932 -14.39811 -10.24209 -10.23200 -10.23049 -10.23033 -10.22946 -10.22403 -10.21662 -10.21652 -10.21625 -10.19943 -10.19847 -10.19221 -10.19191 -10.19082 -10.18868 -10.18575 -10.18529 -10.18405 -10.18354 -10.18238 -10.17992 -10.17752 -10.17681 -10.17465 -10.17425 -10.16737 -10.16718 -10.16304 -10.16285 -10.16222 -10.16141 -10.16060 -10.15859 -10.15732 -4.28669 -2.78337 -2.77873 -2.77684 -1.23718 -1.15941 -1.15551 -1.06504 -1.06501 -0.96085 -0.95824 -0.88339 -0.86502 -0.83900 -0.82756 -0.82258 -0.80216 -0.79606 -0.79240 -0.77480 -0.76340 -0.74129 -0.73768 -0.73158 -0.72509 -0.69363 -0.69019 -0.68739 -0.68665 -0.67950 -0.67109 -0.67003 -0.65078 -0.64447 -0.63992 -0.61074 -0.60995 -0.60353 -0.59887 -0.59239 -0.58580 -0.56041 -0.55365 -0.55102 -0.54808 -0.54011 -0.53001 -0.52733 -0.52497 -0.51884 -0.50168 -0.49677 -0.49091 -0.47742 -0.47634 -0.47392 -0.47105 -0.46887 -0.46404 -0.46017 -0.45875 -0.45471 -0.44981 -0.44719 -0.44555 -0.44329 -0.44152 -0.44030 -0.43832 -0.43217 -0.42713 -0.42511 -0.42228 -0.41976 -0.41575 -0.41252 -0.39971 -0.39720 -0.39626 -0.39215 -0.39178 -0.39051 -0.38909 -0.38672 -0.38492 -0.38328 -0.38122 -0.37344 -0.36949 -0.36549 -0.36180 -0.35928 -0.35556 -0.35499 -0.35164 -0.34997 -0.34812 -0.34758 -0.34412 -0.34015 -0.33944 -0.33862 -0.33528 -0.33251 -0.32860 -0.32796 -0.32704 -0.32198 -0.31682 -0.31031 -0.30944 -0.30861 -0.30648 -0.28634 -0.27299 -0.27192 -0.26873 -0.26665 -0.26191 -0.25741 -0.25163 -0.24902 -0.23935 -0.19770 -0.18588 -0.08210 -0.03418 -0.02890 -0.02710 -0.01958 -0.01758 -0.00719 -0.00040 0.00055 0.00176 0.00642 0.01084 0.01696 0.01752 0.01790 0.02146 0.02307 0.02601 0.03483 0.03634 0.03887 0.04014 0.04269 0.04360 0.04566 0.04716 0.04964 0.05388 0.05696 0.05800 0.06063 0.06143 0.06537 0.06666 0.06986 0.07177 0.07346 0.07646 0.07824 0.08079 0.08386 0.08462 0.08582 0.08684 0.08915 0.09026 0.09148 0.09742 0.09997 0.10137 0.10354 0.10525 0.10711 0.10950 0.11053 0.11280 0.11377 0.11563 0.11703 0.11815 0.11918 0.12063 0.12280 0.12372 0.12514 0.12647 0.12885 0.13170 0.13456 0.13531 0.13706 0.13962 0.14214 0.14385 0.14494 0.14704 0.14860 0.15047 0.15319 0.15452 0.15545 0.15752 0.15954 0.16002 0.16145 0.16522 0.16693 0.16831 0.17141 0.17343 0.17399 0.17633 0.17737 0.18025 0.18168 0.18329 0.18589 0.18786 0.18949 0.19093 0.19285 0.19498 0.19599 0.19699 0.19831 0.19840 0.20015 0.20154 0.20234 0.20402 0.20475 0.20637 0.20818 0.21114 0.21205 0.21334 0.21345 0.21444 0.21744 0.21903 0.21999 0.22211 0.22321 0.22384 0.22549 0.22681 0.22847 0.22900 0.23070 0.23127 0.23257 0.23421 0.23603 0.23670 0.23768 0.23977 0.24087 0.24223 0.24362 0.24405 0.24643 0.24721 0.24980 0.25110 0.25286 0.25353 0.25437 0.25499 0.25770 0.25874 0.25995 0.26144 0.26287 0.26381 0.26548 0.26754 0.26810 0.26898 0.27054 0.27103 0.27393 0.27500 0.27567 0.27656 0.27771 0.27940 0.28006 0.28153 0.28314 0.28478 0.28614 0.28772 0.28836 0.28938 0.29022 0.29171 0.29292 0.29355 0.29569 0.29789 0.29798 0.29902 0.30002 0.30196 0.30270 0.30508 0.30696 0.30772 0.30908 0.31107 0.31277 0.31391 0.31546 0.31752 0.31793 0.32042 0.32121 0.32311 0.32507 0.32555 0.32599 0.32931 0.33043 0.33106 0.33149 0.33405 0.33573 0.33631 0.33775 0.33879 0.33952 0.34060 0.34098 0.34179 0.34374 0.34491 0.34557 0.34912 0.34997 0.35123 0.35319 0.35445 0.35504 0.35642 0.35714 0.35994 0.36275 0.36437 0.36450 0.36572 0.36722 0.36835 0.36965 0.37104 0.37380 0.37399 0.37507 0.37822 0.37901 0.37995 0.38059 0.38234 0.38341 0.38387 0.38599 0.38793 0.38913 0.38954 0.39246 0.39358 0.39522 0.39684 0.39918 0.40014 0.40101 0.40134 0.40214 0.40476 0.40637 0.40684 0.40948 0.41077 0.41188 0.41244 0.41362 0.41444 0.41649 0.41898 0.42021 0.42131 0.42221 0.42580 0.42644 0.42712 0.43087 0.43130 0.43256 0.43318 0.43500 0.43610 0.43713 0.44046 0.44061 0.44243 0.44475 0.44628 0.44675 0.45011 0.45155 0.45313 0.45537 0.45713 0.45768 0.45818 0.45938 0.46154 0.46221 0.46317 0.46413 0.46688 0.46911 0.46974 0.47234 0.47322 0.47441 0.47643 0.47782 0.48032 0.48214 0.48298 0.48415 0.48518 0.48781 0.49102 0.49219 0.49345 0.49502 0.49658 0.49888 0.50078 0.50280 0.50363 0.50474 0.50525 0.50857 0.51005 0.51024 0.51119 0.51277 0.51404 0.51540 0.51554 0.51843 0.51871 0.51969 0.52186 0.52330 0.52450 0.52701 0.52773 0.53184 0.53226 0.53465 0.53505 0.53620 0.53752 0.53896 0.54072 0.54243 0.54271 0.54542 0.54668 0.54855 0.55042 0.55089 0.55263 0.55372 0.55503 0.55836 0.56063 0.56125 0.56234 0.56313 0.56635 0.56844 0.56974 0.57092 0.57225 0.57330 0.57407 0.57698 0.57838 0.58023 0.58181 0.58321 0.58477 0.58542 0.58818 0.59084 0.59215 0.59237 0.59405 0.59727 0.59757 0.59944 0.59984 0.60103 0.60150 0.60474 0.60560 0.60602 0.60749 0.61042 0.61295 0.61343 0.61491 0.61643 0.61698 0.61830 0.62021 0.62105 0.62258 0.62456 0.62573 0.62636 0.62955 0.63058 0.63246 0.63339 0.63384 0.63543 0.63647 0.64000 0.64080 0.64186 0.64244 0.64428 0.64673 0.64745 0.64862 0.64886 0.65138 0.65296 0.65484 0.65530 0.65598 0.65661 0.65887 0.66014 0.66211 0.66286 0.66539 0.66633 0.66717 0.66849 0.67003 0.67162 0.67438 0.67573 0.67675 0.67812 0.67951 0.68093 0.68289 0.68386 0.68503 0.68723 0.68887 0.69055 0.69252 0.69307 0.69435 0.69516 0.69587 0.69727 0.69831 0.69977 0.70173 0.70335 0.70509 0.70549 0.70667 0.70826 0.70848 0.71085 0.71143 0.71181 0.71346 0.71582 0.71791 0.71993 0.72175 0.72435 0.72509 0.72710 0.72826 0.72921 0.73223 0.73321 0.73444 0.73480 0.73627 0.73728 0.73774 0.74024 0.74074 0.74122 0.74296 0.74413 0.74595 0.74736 0.74907 0.75099 0.75370 0.75516 0.75593 0.75706 0.75916 0.76125 0.76197 0.76573 0.76689 0.76782 0.76891 0.77061 0.77133 0.77267 0.77675 0.77762 0.77882 0.78069 0.78199 0.78247 0.78423 0.78556 0.78751 0.78881 0.79218 0.79244 0.79332 0.79399 0.79627 0.79832 0.80017 0.80233 0.80277 0.80390 0.80820 0.80884 0.81230 0.81279 0.81373 0.81483 0.81693 0.81870 0.82057 0.82327 0.82427 0.82526 0.82736 0.82858 0.82945 0.83336 0.83535 0.83735 0.83924 0.84095 0.84136 0.84363 0.84543 0.84702 0.84847 0.84958 0.85035 0.85231 0.85524 0.85692 0.85805 0.86101 0.86301 0.86429 0.86468 0.86959 0.87018 0.87183 0.87358 0.87613 0.87656 0.87809 0.87844 0.88145 0.88246 0.88415 0.88548 0.88834 0.88875 0.89259 0.89533 0.89580 0.89788 0.89836 0.90118 0.90330 0.90412 0.90497 0.90665 0.91078 0.91208 0.91423 0.91678 0.91708 0.91945 0.92051 0.92352 0.92400 0.92710 0.92957 0.93101 0.93373 0.93425 0.93630 0.93806 0.93983 0.94454 0.94486 0.94743 0.95041 0.95255 0.95510 0.95765 0.95907 0.96141 0.96224 0.96357 0.96653 0.96824 0.96926 0.97289 0.97616 0.97759 0.98010 0.98084 0.98198 0.98621 0.98818 0.99019 0.99083 0.99421 0.99791 0.99909 1.00097 1.00233 1.00386 1.00600 1.00747 1.01149 1.01410 1.01649 1.01874 1.02288 1.02413 1.02500 1.02890 1.03040 1.03214 1.03381 1.03698 1.03851 1.04037 1.04316 1.04428 1.04471 1.04771 1.04880 1.05174 1.05256 1.05657 1.05854 1.06061 1.06152 1.06784 1.06978 1.07083 1.07179 1.07507 1.07584 1.07773 1.08117 1.08476 1.08651 1.08900 1.09121 1.09373 1.09909 1.10028 1.10374 1.10379 1.10651 1.10824 1.11333 1.11485 1.11820 1.12031 1.12136 1.12544 1.12668 1.12988 1.13608 1.13723 1.13857 1.14140 1.14244 1.14657 1.15034 1.15081 1.15300 1.15418 1.15572 1.15927 1.16135 1.16426 1.16770 1.16950 1.17250 1.17620 1.17822 1.17920 1.18323 1.18396 1.18665 1.18954 1.19199 1.19429 1.19726 1.19881 1.19976 1.20133 1.20592 1.20685 1.20874 1.21191 1.21398 1.21516 1.21819 1.22053 1.22379 1.22831 1.23037 1.23265 1.23412 1.23830 1.24042 1.24067 1.24259 1.24627 1.24845 1.24968 1.25250 1.25746 1.25824 1.25929 1.26085 1.26640 1.26708 1.26892 1.27132 1.27269 1.27533 1.27865 1.28202 1.28403 1.28511 1.28705 1.28860 1.29169 1.29534 1.29718 1.29985 1.30312 1.30400 1.30547 1.30761 1.31079 1.31296 1.31350 1.31499 1.31935 1.32073 1.32193 1.32428 1.32528 1.32920 1.33225 1.33300 1.33545 1.33811 1.33936 1.34085 1.34372 1.34613 1.34832 1.35164 1.35529 1.35778 1.35882 1.36078 1.36310 1.36470 1.36587 1.36926 1.37082 1.37521 1.37580 1.37990 1.38315 1.38376 1.38814 1.38880 1.39200 1.39432 1.39683 1.39750 1.39997 1.40182 1.40316 1.40493 1.40760 1.41088 1.41216 1.41361 1.41628 1.41882 1.42160 1.42474 1.42652 1.42749 1.43075 1.43355 1.43560 1.43779 1.43960 1.44256 1.44429 1.44592 1.44789 1.45004 1.45258 1.45481 1.45589 1.45780 1.45913 1.46491 1.46628 1.46828 1.47050 1.47284 1.47449 1.47546 1.47815 1.47986 1.48124 1.48395 1.48581 1.48757 1.48865 1.49035 1.49371 1.49447 1.49925 1.50181 1.50420 1.50922 1.51001 1.51196 1.51479 1.51644 1.51819 1.52077 1.52256 1.52409 1.52632 1.52755 1.53260 1.53566 1.53787 1.53994 1.54366 1.54535 1.54894 1.55111 1.55127 1.55422 1.55707 1.55998 1.56251 1.56458 1.56495 1.56905 1.57029 1.57230 1.57546 1.57860 1.58093 1.58343 1.58740 1.59036 1.59186 1.59638 1.59672 1.60160 1.60409 1.60698 1.60997 1.61049 1.61319 1.61585 1.61921 1.62228 1.62509 1.62953 1.63065 1.63195 1.63575 1.63856 1.63970 1.64133 1.64563 1.64795 1.65080 1.65190 1.65575 1.65727 1.65895 1.66169 1.66557 1.66918 1.67350 1.67524 1.67905 1.68085 1.68266 1.68680 1.68813 1.68965 1.69225 1.69682 1.69853 1.69976 1.70449 1.70891 1.70962 1.71008 1.71343 1.71484 1.71629 1.71826 1.72038 1.72393 1.72681 1.72922 1.73229 1.73679 1.73703 1.74189 1.74345 1.74745 1.75114 1.75438 1.75586 1.75706 1.75994 1.76211 1.76301 1.76740 1.76927 1.77116 1.77674 1.78155 1.78215 1.78405 1.78610 1.78797 1.79282 1.79431 1.79718 1.80118 1.80336 1.80389 1.80793 1.81129 1.81288 1.81665 1.82224 1.82313 1.82761 1.83139 1.83445 1.83464 1.83589 1.84127 1.84294 1.84695 1.84872 1.84968 1.85224 1.85735 1.85886 1.86303 1.86478 1.86979 1.87198 1.87359 1.87502 1.87800 1.88122 1.88334 1.88566 1.88871 1.89411 1.89772 1.89877 1.90138 1.90624 1.90827 1.91242 1.91517 1.91742 1.92480 1.92735 1.92906 1.93363 1.93647 1.94160 1.94336 1.94838 1.94933 1.95210 1.95350 1.95958 1.96229 1.97015 1.97579 1.97824 1.98140 1.98330 1.98571 1.99177 1.99491 2.00064 2.00387 2.00704 2.01269 2.01939 2.02098 2.02558 2.02805 2.03303 2.03447 2.03709 2.04261 2.04683 2.05040 2.05487 2.05585 2.06730 2.07051 2.07211 2.07401 2.08089 2.08686 2.08949 2.10014 2.10122 2.10841 2.11138 2.11285 2.11617 2.11950 2.12651 2.12951 2.13408 2.13766 2.13932 2.14228 2.14302 2.14839 2.15438 2.15595 2.16203 2.16760 2.16979 2.17202 2.17695 2.18235 2.18885 2.19343 2.19435 2.20461 2.20599 2.20659 2.21315 2.21401 2.21858 2.21941 2.22619 2.23079 2.24122 2.24257 2.25046 2.25547 2.26057 2.26340 2.26672 2.27345 2.27519 2.27875 2.28595 2.28882 2.29418 2.29906 2.30470 2.31035 2.31511 2.31748 2.32086 2.32497 2.32853 2.33199 2.33625 2.33823 2.34340 2.34629 2.35342 2.35512 2.36018 2.36289 2.36946 2.37294 2.37676 2.38297 2.38543 2.38838 2.39293 2.39715 2.39942 2.40288 2.40645 2.40785 2.41338 2.41904 2.42636 2.42659 2.43096 2.43569 2.43837 2.44357 2.45036 2.45201 2.45577 2.46011 2.46165 2.46572 2.47192 2.47310 2.47854 2.48263 2.48435 2.48701 2.49473 2.50191 2.50765 2.50982 2.51493 2.52034 2.52622 2.53491 2.53646 2.54121 2.54954 2.56126 2.56728 2.57331 2.58035 2.58725 2.59416 2.60122 2.61270 2.61600 2.61863 2.62434 2.62675 2.63174 2.64147 2.64288 2.64683 2.65148 2.65746 2.66570 2.67108 2.67437 2.67660 2.68252 2.68528 2.68972 2.69258 2.69371 2.70047 2.70308 2.70992 2.71479 2.71968 2.72395 2.73251 2.73843 2.74674 2.74945 2.75388 2.75736 2.76249 2.76620 2.77366 2.77982 2.78249 2.78782 2.79351 2.79907 2.80521 2.80852 2.81239 2.81568 2.81897 2.82307 2.82927 2.83259 2.83507 2.83706 2.84191 2.84506 2.84795 2.85025 2.85430 2.85640 2.86330 2.86571 2.87132 2.87462 2.87689 2.88056 2.88248 2.88577 2.89132 2.89444 2.89639 2.89947 2.90484 2.90749 2.90906 2.91302 2.91471 2.91837 2.92088 2.92456 2.92794 2.93037 2.93629 2.93838 2.94203 2.94512 2.95177 2.95464 2.95650 2.96006 2.96110 2.96616 2.96795 2.97215 2.97408 2.98172 2.98360 2.98729 2.99057 2.99372 2.99530 3.00252 3.00544 3.00617 3.01187 3.01248 3.01736 3.01918 3.02546 3.02844 3.03050 3.03315 3.03589 3.04114 3.04264 3.04609 3.04763 3.04963 3.05359 3.05850 3.06165 3.06411 3.06662 3.07050 3.07192 3.07617 3.07715 3.08216 3.08607 3.09002 3.09572 3.09880 3.10075 3.10786 3.11102 3.11764 3.11970 3.12078 3.12291 3.12640 3.12715 3.13131 3.13237 3.13648 3.13917 3.14060 3.14402 3.14685 3.14898 3.15041 3.15246 3.15266 3.15509 3.15860 3.16096 3.16448 3.16760 3.16933 3.17129 3.17534 3.17810 3.17903 3.18111 3.18464 3.18709 3.18884 3.19119 3.19284 3.19786 3.20109 3.20448 3.20869 3.20974 3.21187 3.21418 3.21578 3.21960 3.22393 3.22598 3.22800 3.22890 3.23252 3.23454 3.23576 3.23712 3.24172 3.24376 3.24561 3.24818 3.25435 3.25510 3.25743 3.25975 3.26120 3.26517 3.26596 3.26865 3.27401 3.27506 3.27883 3.28100 3.28562 3.28684 3.28782 3.29107 3.29367 3.29849 3.29943 3.30351 3.30662 3.30821 3.31152 3.31256 3.31345 3.32103 3.32450 3.32702 3.32866 3.33000 3.33440 3.33646 3.33993 3.34154 3.34555 3.34719 3.35049 3.35287 3.35512 3.35577 3.35810 3.36069 3.36738 3.36999 3.37089 3.37199 3.37301 3.37591 3.37742 3.38271 3.38588 3.38746 3.38803 3.39090 3.39494 3.39681 3.40014 3.40451 3.40584 3.40749 3.41124 3.41663 3.41954 3.42141 3.42312 3.42523 3.42654 3.42965 3.43248 3.43472 3.43794 3.44115 3.44305 3.44416 3.44498 3.44760 3.44941 3.45194 3.45403 3.45522 3.45788 3.46304 3.46474 3.46861 3.47075 3.47165 3.47313 3.47563 3.47792 3.48150 3.48427 3.48666 3.49182 3.49602 3.49722 3.49875 3.49909 3.50378 3.50453 3.50929 3.51198 3.51330 3.51629 3.52082 3.52435 3.52670 3.52761 3.53079 3.53225 3.53304 3.53713 3.53933 3.54182 3.54466 3.54652 3.54980 3.55089 3.55337 3.55562 3.55784 3.56218 3.56259 3.56744 3.56919 3.57087 3.57329 3.57494 3.57859 3.57942 3.58165 3.58358 3.58569 3.58949 3.59546 3.59709 3.59813 3.60043 3.60195 3.60285 3.60805 3.60944 3.61215 3.61386 3.61882 3.62135 3.62423 3.62468 3.62834 3.63056 3.63546 3.63731 3.63936 3.64065 3.64413 3.64494 3.64907 3.65005 3.65254 3.65756 3.65871 3.66264 3.66623 3.66659 3.66791 3.67012 3.67487 3.67631 3.67936 3.68322 3.68533 3.68915 3.69185 3.69370 3.69497 3.69865 3.70006 3.70126 3.70436 3.70719 3.71207 3.71256 3.71753 3.71893 3.72163 3.72247 3.72695 3.72830 3.73248 3.73357 3.73675 3.74228 3.74770 3.75011 3.75140 3.76030 3.76349 3.76691 3.76784 3.77132 3.77388 3.77954 3.78132 3.78264 3.79040 3.79093 3.79425 3.79942 3.80366 3.80612 3.80879 3.81196 3.81432 3.81580 3.81890 3.82136 3.82427 3.82622 3.82936 3.83271 3.83717 3.84007 3.84358 3.84788 3.85016 3.85568 3.85876 3.86057 3.86397 3.86708 3.87157 3.87426 3.87503 3.87842 3.88324 3.88604 3.88769 3.89129 3.89479 3.89743 3.90143 3.90243 3.90431 3.90727 3.91080 3.91638 3.91894 3.92133 3.92623 3.92869 3.93021 3.93496 3.93889 3.94076 3.94468 3.94557 3.95040 3.95655 3.95777 3.96015 3.96502 3.96815 3.97362 3.97585 3.98563 3.98666 3.98876 3.99191 3.99596 4.00019 4.00108 4.00774 4.01185 4.01581 4.01670 4.02162 4.02638 4.02791 4.03066 4.03314 4.03687 4.04164 4.04473 4.05154 4.05203 4.05882 4.05917 4.06487 4.06607 4.07165 4.07958 4.08054 4.08681 4.09187 4.09369 4.09767 4.10020 4.10319 4.10485 4.10789 4.11009 4.11422 4.11984 4.12147 4.12303 4.12614 4.12786 4.12962 4.13021 4.13477 4.13671 4.13914 4.14550 4.14730 4.14855 4.15301 4.15407 4.15681 4.16057 4.16220 4.16494 4.17146 4.17324 4.17751 4.18222 4.18455 4.18541 4.19057 4.19237 4.19598 4.20014 4.20296 4.20694 4.20847 4.21160 4.21212 4.21798 4.22144 4.22179 4.22368 4.22654 4.23388 4.23584 4.23830 4.24046 4.24435 4.24668 4.24825 4.25318 4.25464 4.25759 4.25933 4.26069 4.26135 4.26724 4.26973 4.27327 4.27397 4.27885 4.28066 4.28372 4.28568 4.28631 4.28748 4.28997 4.29165 4.29462 4.29650 4.29886 4.30123 4.30351 4.30541 4.31097 4.31215 4.31382 4.31397 4.31719 4.31944 4.32091 4.32523 4.32658 4.33013 4.33144 4.33388 4.33903 4.34085 4.34247 4.34527 4.34781 4.34943 4.35304 4.35573 4.35740 4.35990 4.36139 4.36414 4.36598 4.36952 4.37302 4.37527 4.37727 4.38065 4.38349 4.38809 4.39287 4.39490 4.39715 4.40160 4.40398 4.40515 4.41057 4.41238 4.41517 4.41974 4.42169 4.42911 4.43487 4.43682 4.43718 4.43934 4.44491 4.44789 4.45354 4.45646 4.45681 4.46165 4.46252 4.46432 4.47027 4.47170 4.47390 4.47609 4.47915 4.48614 4.48720 4.48903 4.49011 4.49703 4.50081 4.50621 4.50718 4.50919 4.51545 4.51997 4.52419 4.53011 4.53036 4.53108 4.53286 4.53904 4.54001 4.54398 4.54550 4.54967 4.55556 4.55962 4.56028 4.56356 4.57164 4.57580 4.57781 4.58354 4.58580 4.58759 4.59523 4.59798 4.60907 4.61363 4.62078 4.62354 4.62868 4.63319 4.63456 4.64013 4.64435 4.64634 4.65120 4.65712 4.65951 4.66243 4.66340 4.67404 4.67503 4.68015 4.68589 4.68977 4.69237 4.69632 4.69788 4.70061 4.70524 4.70896 4.71368 4.71767 4.72513 4.72554 4.73093 4.73183 4.73367 4.73824 4.74114 4.74414 4.74924 4.75081 4.75272 4.75814 4.76347 4.76672 4.76881 4.77189 4.77955 4.78242 4.78584 4.78674 4.79029 4.79377 4.79478 4.80108 4.80514 4.80651 4.81237 4.81692 4.82204 4.82539 4.83016 4.83171 4.83401 4.84034 4.84070 4.84317 4.84658 4.85045 4.85342 4.86120 4.86415 4.86733 4.87172 4.87807 4.88558 4.89118 4.89547 4.90196 4.90662 4.91045 4.91598 4.91937 4.92048 4.92296 4.92699 4.93159 4.93442 4.93783 4.94043 4.94587 4.95159 4.95280 4.95475 4.96117 4.96551 4.96876 4.97152 4.97896 4.97936 4.98241 4.98497 4.98965 4.99356 4.99546 5.00360 5.01131 5.01518 5.02024 5.02186 5.02384 5.02715 5.02995 5.03428 5.03744 5.04481 5.04576 5.04969 5.05524 5.05803 5.05939 5.06767 5.08068 5.08309 5.09037 5.09406 5.10011 5.10289 5.11568 5.11985 5.12403 5.12727 5.13836 5.14209 5.14615 5.14967 5.15240 5.15308 5.15544 5.15822 5.16181 5.16622 5.16948 5.17421 5.17601 5.18625 5.18904 5.19851 5.20048 5.20599 5.21391 5.21917 5.22161 5.22420 5.22742 5.23838 5.23979 5.24853 5.25341 5.25821 5.26353 5.26829 5.27413 5.28352 5.29094 5.29516 5.29813 5.30715 5.31480 5.31991 5.32259 5.32304 5.32709 5.33028 5.33466 5.33815 5.34437 5.34997 5.35682 5.36207 5.37008 5.37669 5.38552 5.38790 5.39004 5.39263 5.39686 5.39743 5.40108 5.40482 5.40643 5.41001 5.41337 5.41564 5.42011 5.42216 5.42698 5.42812 5.42969 5.43582 5.44104 5.44243 5.44650 5.44685 5.45112 5.45654 5.46098 5.46240 5.46559 5.46929 5.47262 5.47617 5.48349 5.48713 5.49182 5.49515 5.49906 5.50149 5.51052 5.51646 5.52202 5.52709 5.52992 5.53401 5.54482 5.54555 5.54705 5.55160 5.55310 5.56299 5.56792 5.57290 5.57898 5.58296 5.58813 5.59211 5.59825 5.60269 5.60801 5.61415 5.61664 5.62569 5.62791 5.63726 5.64111 5.64355 5.65080 5.65410 5.65791 5.65910 5.66178 5.67017 5.67668 5.68072 5.68919 5.69371 5.69448 5.70133 5.70699 5.71057 5.71521 5.72280 5.72750 5.72943 5.73333 5.73612 5.74198 5.74307 5.75048 5.75335 5.75695 5.76154 5.76460 5.76738 5.77079 5.77166 5.77947 5.78149 5.79053 5.79414 5.79445 5.80129 5.80473 5.81090 5.81629 5.82330 5.82841 5.83630 5.84120 5.84819 5.85742 5.86327 5.86776 5.86989 5.87472 5.87868 5.89316 5.90504 5.91366 5.91865 5.93100 5.93781 5.95288 5.96252 5.97109 5.97955 5.98450 6.00098 6.00282 6.00936 6.01515 6.02378 6.02984 6.03762 6.04389 6.04576 6.05294 6.06010 6.08179 6.09232 6.15400 6.21296 6.24682 6.35724 6.39315 6.40719 6.44434 6.47471 6.49929 6.53125 6.54109 6.55389 6.55870 6.58860 6.59904 6.60833 6.67139 6.76849 6.82715 6.82856 6.84859 6.93268 6.93400 6.93941 6.94395 6.94488 6.97092 7.07591 7.07797 7.09679 7.10198 7.10882 7.16833 7.19246 7.23237 7.34501 7.34870 7.35615 7.36303 7.37671 7.38787 7.40351 7.48828 7.49501 7.71383 7.79488 8.63463 8.65176 8.67981 8.71123 8.92903 8.93175 8.93801 8.95718 9.36764 9.41128 12.97234 12.97323 12.97463 12.97523 12.97586 12.97759 12.98194 12.98635 13.01489 13.16983 13.20328 13.21249 13.21947 13.26923 13.30564 13.49052 23.26306 23.26860 23.30319 23.33151 23.35246 23.36703 23.38868 23.39374 23.41932 23.44352 23.45439 23.45980 23.50810 23.54681 23.55672 23.56341 23.57516 23.58634 23.60489 23.66532 23.68901 23.80520 23.87083 23.88126 23.88267 23.89328 23.90214 23.96959 23.97619 23.98939 23.99490 24.01198 24.12069 24.12682 32.84128 33.46966 33.64900 44.56639 44.62088 44.71049 57.73403 57.79897 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 91 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 C H O H C H H C H H C C C C F F H H H H H H N O O -0.247560 0.515122 0.538511 1.595209 0.059780 1.099121 -0.165592 0.019457 -0.187580 0.004839 -0.582445 0.097813 -1.349499 0.215274 0.219827 0.209090 -0.260151 0.000293 -0.234293 0.083702 -0.271995 -0.004404 0.187573 1.479036 0.040030 -0.900424 0.248246 0.176403 -0.119244 -1.347097 0.192978 0.228189 0.217208 -0.518845 0.133897 -0.255122 -0.054245 0.012597 0.013010 -0.225037 -0.029785 0.012940 1.338392 0.096750 -1.342050 0.232756 0.241943 0.163350 -0.839025 0.156240 0.195841 -0.107764 1.451744 0.138227 -1.325228 0.205686 0.214430 0.216950 -0.926196 -0.169609 0.169791 0.197567 -0.892748 -0.114216 0.167949 0.250151 -0.266945 -0.016511 -0.858808 -0.034592 -0.325815 0.146095 0.173740 0.387779 0.214794 0.045413 -0.678358 1.301120 -0.039995 -0.047674 -0.429317 -0.432122 0.068897 0.047741 0.056071 0.035667 0.161313 0.190896 1.017346 -0.634340 -0.650150 -0.00000 6.6646 9.6915 9.1290 14.8889 -234.0589 -320.1658 -205.8140 15.1236 55.3061 -6.9676 19.2874 -66.8196 47.5322 15.1236 55.3061 -6.9676 -1660.7911 712.2086 -3379.5783 -597.5527 148.7204 -1098.7319 -242.3747 80.1455 -1302.2909 38.0479 -18666.4259 -13277.0721 -41503.9705 2462.1368 -8324.8826 2452.9566 1336.0410 -6790.6802 958.9728 -5257.4847 -9648.0102 -9409.1548 452.3188 -2879.6936 1051.8709 GINC-G4NODEAG2 ROOT 30-Aug-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3555.5091577 RMSD=3.389e-07 Dipole=2.6220446,3.8129386,3.5916251 Quadrupole=14.3396824,-49.6787006,35.3390183,11.2440382,41.1187324,-5.1802474 PG=C01 [X(C34H48Cu1F2N3O3)] 0 2.185713 -0.999484 4.312462 0 3.475422 0.875222 6.191846 0 4.517567 -0.994467 6.140555 0 3.244589 -3.189159 7.55411 0 3.210769 -2.124799 7.788843 0 3.447449 -0.352105 5.614296 0 4.551303 1.00089 7.058314 0 4.741275 1.90612 7.607019 0 5.20693 -0.182938 7.029309 0 6.087419 -0.52114 7.545945 0 4.887567 -2.341784 5.783376 0 4.293392 -3.405747 6.474506 0 3.579499 -3.929928 8.855164 0 2.843643 -3.688958 9.626207 0 4.56625 -3.649119 9.230319 0 3.568786 -5.013419 8.719618 0 4.651907 -4.697558 6.088497 0 4.206186 -5.547637 6.588552 0 5.550765 -4.909813 5.053654 0 5.803475 -5.921078 4.759196 0 6.107878 -3.835024 4.375433 0 6.782795 -4.019419 3.550031 0 5.786462 -2.523652 4.723296 0 6.326792 -1.354078 3.914702 0 6.128589 -0.435087 4.468304 0 5.579657 -1.253058 2.575431 0 5.747874 -2.142304 1.964459 0 5.917521 -0.380379 2.011064 0 4.502245 -1.168169 2.729975 0 7.843207 -1.429795 3.699168 0 8.125051 -2.284865 3.081363 0 8.377247 -1.511425 4.648701 0 8.195027 -0.529889 3.188838 0 2.505726 1.900447 5.901238 0 2.672875 2.666342 4.740135 0 1.69428 3.621761 4.457669 0 1.787347 4.232658 3.568842 0 0.602574 3.794516 5.294652 0 -0.154261 4.529375 5.052799 0 0.460667 3.014856 6.436126 0 -0.410811 3.150504 7.061017 0 1.410024 2.048893 6.766948 0 1.222922 1.139753 7.973307 0 2.2077 0.786637 8.283908 0 0.599868 1.85234 9.178973 0 1.146283 2.762147 9.437247 0 0.616151 1.191124 10.048363 0 -0.442758 2.121725 8.999601 0 0.391899 -0.095018 7.583498 0 -0.613236 0.198976 7.276276 0 0.305806 -0.77916 8.43105 0 0.853409 -0.639121 6.75771 0 3.844252 2.472385 3.789395 0 4.497986 1.703669 4.201551 0 4.67866 3.753032 3.648712 0 4.100691 4.562732 3.197589 0 5.5473 3.571003 3.011316 0 5.03846 4.100073 4.620017 0 3.358876 1.970346 2.421751 0 2.787337 1.044625 2.524027 0 4.204938 1.769248 1.761447 0 2.717784 2.706553 1.931404 0 1.856111 -3.588413 7.030287 0 1.606508 -3.039324 6.119573 0 1.08584 -3.380165 7.776239 0 1.818033 -4.653022 6.7895 0 0.736389 -1.64049 2.865888 0 0.672945 -2.260182 3.765538 0 2.039227 -3.879688 2.135196 0 1.721913 -1.406108 2.452586 0 -0.370031 -0.624969 2.655933 0 -0.104575 0.025571 1.817392 0 -1.286488 -1.145882 2.350128 0 -0.707254 0.239266 3.882692 0 -0.907373 -0.404863 4.739341 0 0.14636 0.870986 4.144031 0 -1.924168 1.116888 3.622908 0 0.933352 -3.384031 1.80243 0 -0.342966 -4.045309 2.322295 0 0.796637 -2.744864 0.420914 0 -0.607999 -5.243528 1.61515 0 0.779934 -3.738449 -0.589076 0 1.66563 -2.114769 0.224006 0 -0.202617 -4.323872 3.368027 0 -0.127218 -2.173959 0.307446 0 -1.2293 -3.418594 2.205065 0 -1.763886 1.837839 2.825956 0 -2.807907 0.515216 3.403763 0 -2.302955 1.928065 4.840079 0 -2.481686 3.129989 4.696065 0 -2.418079 1.333938 5.903951