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) scf=(conver=7) nosymm scf=(conver=7) empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 607.9156127999995 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;67,71,74,77,87;78,79,80,81,82,83,84,69;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);;(2,3)(4,5,6,7);/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;1.3,8.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFFHHOHHH/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;s79;s80;s80;s77;s77;s77;s79;s80;s87;/rC:2.2647,-1.0136,4.2977;3.5069,.8311,6.2234;4.6048,-1.0038,6.1516;3.3857,-3.2674,7.4963;3.3113,-2.2092,7.7492;3.5229,-.3843,5.6198;4.5607,.9698,7.1139;4.7131,1.8681,7.6853;5.2534,-.1923,7.0711;6.1343,-.515,7.597;5.0257,-2.3282,5.772;4.4578,-3.4267,6.43;3.7285,-4.0206,8.7881;2.9752,-3.8175,9.5531;4.7008,-3.7154,9.182;3.7539,-5.1013,8.6332;4.87,-4.697,6.0256;4.4462,-5.5721,6.5008;5.798,-4.8555,5.0067;6.0981,-5.851,4.7024;6.3288,-3.7473,4.3604;7.0325,-3.8901,3.5507;5.9499,-2.4557,4.7255;6.4588,-1.2491,3.951;6.22,-.3518,4.5234;5.722,-1.1416,2.6062;5.9325,-2.0093,1.9763;6.0343,-.2453,2.0652;4.6409,-1.0924,2.753;7.9789,-1.2644,3.7508;8.2991,-2.093,3.1157;8.5054,-1.3498,4.7041;8.3027,-.3399,3.2666;2.5106,1.8307,5.9341;2.7029,2.6604,4.8222;1.6943,3.58,4.5282;1.8024,4.2331,3.6716;.5476,3.6531,5.3041;-.2348,4.356,5.0472;.3824,2.8125,6.3963;-.5348,2.8609,6.9664;1.3609,1.8804,6.7372;1.1378,.8988,7.8781;2.1047,.4759,8.1547;.5627,1.563,9.1349;1.1736,2.4093,9.457;.5267,.841,9.9541;-.4556,1.9235,8.9763;.2426,-.2609,7.4112;-.7452,.1032,7.1204;.1152,-.993,8.2124;.6747,-.7738,6.5502;3.9257,2.553,3.9239;4.6221,1.8457,4.3757;4.6617,3.8927,3.7917;4.0437,4.6472,3.2999;5.5679,3.7684,3.1939;4.9531,4.2842,4.769;3.5369,1.9938,2.5471;3.0545,1.0187,2.6422;4.421,1.8732,1.9174;2.8438,2.6614,2.0305;2.0197,-3.7031,6.9437;1.7647,-3.1488,6.038;1.2333,-3.531,7.6822;2.0177,-4.7643,6.6858;.8467,-1.4997,2.8617;.5241,-2.0584,3.736;1.0479,-4.2707,2.6959;1.754,-1.7824,2.3369;.0902,-.2465,2.4656;.786,.5169,2.1017;-.5846,-.4599,1.6323;-.7277,.3309,3.6246;-1.3751,-.4485,4.0379;-.0609,.6513,4.4302;-1.5951,1.5005,3.2084;.3101,-3.4825,2.0771;-1.1721,-3.4846,2.4728;.6641,-3.2482,.6018;-1.9068,-2.4551,1.9407;-1.7644,-4.6465,2.016;.2469,-4.334,-.1448;.0772,-2.1502,.0254;-.9664,2.3163,2.8268;-2.2708,1.191,2.4011;-2.3496,1.9422,4.3485;-1.2766,-3.4692,3.5587;1.7468,-3.1684,.4898;-2.9793,2.6079,4.0509;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,9,7,77,4,24,43,53,12,23,42,35,11,34,6,1,3,2,87;78,79,80,81,82,83,84,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(18,19)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(2,3)(4,5,6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;1.3,8.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3242552.1.iqtc12.q/Gau-1186024.inp" -scrdir="/scratch/3242552.1.iqtc12.q/" mem=6GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) scf=(conver=7) nosymm scf= 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 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 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 19 19 1 1 16 1 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 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 18.9984033 18.9984033 1.0078250 1.0078250 15.9949146 1.0078250 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 1 0 1 0 1 1 0 1 1 0 0 0 0 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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= 2438 RedAO= T EigKep= 1.05D-06 NBF= 2438 NBsUse= 2405 1.00D-06 EigRej= 9.81D-07 NBFU= 2405 (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 85 86 88 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 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 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 87 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 83 84 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 -0.1428274830 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 0 607.9156127999995 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;67,71,74,77,87;78,79,80,81,82,83,84,69;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);;(2,3)(4,5,6,7);/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;1.3,8.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFFHHOHHH/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;s79;s80;s80;s77;s77;s77;s79;s80;s87;/rC:2.2647,-1.0136,4.2977;3.5069,.8311,6.2234;4.6048,-1.0038,6.1516;3.3857,-3.2674,7.4963;3.3113,-2.2092,7.7491;3.5229,-.3843,5.6198;4.5608,.9698,7.1139;4.7131,1.8681,7.6854;5.2535,-.1923,7.0711;6.1343,-.515,7.597;5.0257,-2.3282,5.772;4.4578,-3.4267,6.43;3.7286,-4.0206,8.7881;2.9752,-3.8175,9.5531;4.7008,-3.7154,9.1819;3.7539,-5.1013,8.6332;4.87,-4.697,6.0256;4.4462,-5.5721,6.5008;5.798,-4.8555,5.0067;6.0981,-5.851,4.7024;6.3288,-3.7473,4.3604;7.0325,-3.8901,3.5507;5.9499,-2.4557,4.7254;6.4587,-1.2491,3.9511;6.22,-.3518,4.5234;5.722,-1.1416,2.6062;5.9325,-2.0093,1.9763;6.0343,-.2453,2.0652;4.6409,-1.0924,2.753;7.9789,-1.2644,3.7508;8.2991,-2.093,3.1157;8.5055,-1.3497,4.7041;8.3027,-.3399,3.2666;2.5106,1.8307,5.9341;2.7029,2.6604,4.8222;1.6943,3.58,4.5282;1.8024,4.2331,3.6716;.5476,3.6531,5.3041;-.2348,4.356,5.0472;.3824,2.8125,6.3962;-.5348,2.8609,6.9664;1.3609,1.8804,6.7372;1.1378,.8988,7.8781;2.1047,.4759,8.1547;.5627,1.563,9.1349;1.1736,2.4093,9.457;.5267,.841,9.9541;-.4556,1.9235,8.9763;.2426,-.2609,7.4112;-.7452,.1032,7.1204;.1152,-.993,8.2124;.6747,-.7738,6.5502;3.9257,2.553,3.9239;4.6221,1.8457,4.3757;4.6617,3.8927,3.7917;4.0437,4.6472,3.2999;5.5679,3.7684,3.1939;4.9531,4.2842,4.769;3.5369,1.9938,2.5471;3.0545,1.0187,2.6422;4.421,1.8732,1.9174;2.8438,2.6614,2.0305;2.0197,-3.703,6.9437;1.7647,-3.1488,6.038;1.2333,-3.531,7.6822;2.0177,-4.7643,6.6858;.8467,-1.4997,2.8617;.5241,-2.0584,3.736;1.0479,-4.2707,2.6959;1.754,-1.7824,2.3369;.0903,-.2465,2.4656;.786,.5169,2.1017;-.5846,-.4599,1.6323;-.7277,.3309,3.6246;-1.3751,-.4485,4.0379;-.0609,.6513,4.4302;-1.5951,1.5005,3.2084;.3101,-3.4825,2.0771;-1.1721,-3.4846,2.4728;.6641,-3.2482,.6018;-1.9068,-2.4551,1.9407;-1.7644,-4.6465,2.016;.2469,-4.334,-.1448;.0772,-2.1502,.0254;-.9664,2.3163,2.8268;-2.2708,1.191,2.4011;-2.3496,1.9422,4.3485;-1.2766,-3.4692,3.5587;1.7468,-3.1684,.4898;-2.9793,2.6079,4.0509;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,9,7,77,4,24,43,53,12,23,42,35,11,34,6,1,3,2,87;78,79,80,81,82,83,84,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(18,19)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(2,3)(4,5,6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;1.3,8.1 0.0768275 0.0688788 0.0522648 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= 2521 2499 2508 2521 2521 MxSgAt= 90 MxSgA2= 90. 1 Closed 1 1 1 -3622.38558896482 -3622.91995482751 -0.534365862692 -3624.55508609749 -1.635131269973 -3624.58684003094 -0.031753933450 -3624.73072571066 -0.143885679721 -3624.73956484805 -0.008839137388 -3624.74155075295 -0.001985904903 -3624.74165222653 -0.000101473581 -3624.74166698104 -0.000014754512 -3624.74166883667 -0.000001855627 -3624.74166902533 -0.000000188662 -3624.74166908290 -0.000000057566 -3624.74166904047 0.000000042432 -3624.74166891741 0.000000123058 -3624.74166895035 -0.000000032938 -3624.74166895913 -0.000000008784 -3624.74166896523 -0.000000006105 -3624.74166896472 0.000000000509 -3624.74166896769 -0.000000002969 -3624.74166896665 0.000000001044 -3624.74166895405 0.000000012597 -3624.74166895700 -0.000000002949 -3624.74166895700 0.000000000000 -3624.74166895320 0.000000003805 -3624.74166894932 0.000000003880 -3624.74166896668 -0.000000017362 -3624.74166896689 -0.000000000211 -3624.74166896784 -0.000000000955 -3624.74166896698 0.000000000862 -3624.74166896188 0.000000005106 -3624.74166896203 -0.000000000155 -3624.74166896 31 3.611944228798e+03 -2.192262918375e+04 8.003197034896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 805306368 LenX= 790087581 LenY= 782505819 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. PT385746S Fri Aug 30 18:42:30 2024 -24.67568 -24.67546 -24.67145 -24.67074 -19.12091 -19.06896 -14.39638 -14.39614 -10.31485 -10.31484 -10.24292 -10.23817 -10.22878 -10.22795 -10.22696 -10.22522 -10.20480 -10.19605 -10.19488 -10.19428 -10.19351 -10.18856 -10.18764 -10.18684 -10.18468 -10.18171 -10.18053 -10.17949 -10.17749 -10.17721 -10.17675 -10.16578 -10.16451 -10.16361 -10.16305 -10.16269 -10.16236 -10.16020 -10.15729 -10.15310 -10.15187 -10.14535 -4.27707 -2.77366 -2.76879 -2.76710 -1.23640 -1.23079 -1.17817 -1.17500 -1.06276 -1.01160 -0.99726 -0.95903 -0.88232 -0.86474 -0.82534 -0.82364 -0.80081 -0.79517 -0.79232 -0.78253 -0.76183 -0.74067 -0.73507 -0.73328 -0.73276 -0.70085 -0.69180 -0.69169 -0.68920 -0.68865 -0.68568 -0.66907 -0.64855 -0.64314 -0.64117 -0.61437 -0.60913 -0.60279 -0.59154 -0.58983 -0.58491 -0.57302 -0.55949 -0.55107 -0.54897 -0.54184 -0.53592 -0.53122 -0.52451 -0.52430 -0.51804 -0.50245 -0.50156 -0.50040 -0.49648 -0.47662 -0.47165 -0.46961 -0.46362 -0.45848 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1.11316 1.11661 1.11904 1.12301 1.12402 1.12617 1.12867 1.13313 1.13449 1.13490 1.13746 1.13878 1.14204 1.14599 1.14712 1.15125 1.15279 1.15564 1.15880 1.16250 1.16341 1.16809 1.17137 1.17221 1.17645 1.17757 1.17900 1.18351 1.18561 1.18864 1.19110 1.19355 1.19459 1.20076 1.20313 1.20724 1.20757 1.20904 1.21125 1.21253 1.21412 1.21699 1.21976 1.22095 1.22288 1.22555 1.22806 1.23233 1.23320 1.23698 1.23911 1.24151 1.24451 1.24568 1.24761 1.24960 1.25036 1.25302 1.25568 1.25867 1.26081 1.26520 1.26581 1.26805 1.27146 1.27237 1.27711 1.27862 1.28035 1.28319 1.28361 1.28662 1.28860 1.29200 1.29461 1.29560 1.29650 1.29893 1.30143 1.30409 1.30735 1.30894 1.31214 1.31332 1.31604 1.31847 1.32118 1.32518 1.32541 1.32692 1.32880 1.33091 1.33284 1.33449 1.33669 1.34077 1.34237 1.34390 1.34591 1.34853 1.35246 1.35434 1.35574 1.35804 1.36033 1.36226 1.36499 1.36647 1.36830 1.37005 1.37225 1.37602 1.37935 1.37971 1.38066 1.38346 1.38794 1.39106 1.39329 1.39447 1.39611 1.39767 1.39993 1.40395 1.40618 1.40840 1.40897 1.41261 1.41499 1.41690 1.41977 1.42155 1.42211 1.42517 1.42621 1.42971 1.43112 1.43236 1.43588 1.43777 1.43873 1.44203 1.44296 1.44596 1.44699 1.45061 1.45154 1.45370 1.45738 1.45772 1.45885 1.46180 1.46235 1.46657 1.46804 1.47103 1.47252 1.47407 1.47708 1.47924 1.48250 1.48546 1.48667 1.48962 1.49115 1.49171 1.49573 1.49919 1.49995 1.50092 1.50416 1.50622 1.50633 1.51229 1.51558 1.51645 1.52147 1.52452 1.52538 1.52891 1.52971 1.53205 1.53379 1.53564 1.53782 1.53973 1.54218 1.54479 1.54688 1.54956 1.55290 1.55610 1.55811 1.56030 1.56355 1.56522 1.56669 1.56784 1.57132 1.57445 1.57851 1.58150 1.58440 1.58666 1.58943 1.59182 1.59360 1.59606 1.59803 1.60170 1.60623 1.60729 1.60995 1.61233 1.61492 1.61844 1.62058 1.62242 1.62520 1.62679 1.63323 1.63431 1.63749 1.63929 1.64322 1.64564 1.64646 1.64752 1.65048 1.65450 1.66081 1.66449 1.66629 1.66876 1.67281 1.67464 1.67853 1.68044 1.68439 1.68720 1.69111 1.69294 1.69339 1.69509 1.69899 1.70049 1.70189 1.70682 1.71031 1.71310 1.71636 1.72083 1.72196 1.72419 1.72541 1.72885 1.73194 1.73601 1.73748 1.73950 1.74398 1.74531 1.74640 1.75027 1.75222 1.75744 1.75920 1.76282 1.76629 1.76779 1.77071 1.77181 1.77601 1.77963 1.78238 1.78645 1.78810 1.78921 1.79150 1.79502 1.79564 1.80146 1.80338 1.80711 1.80776 1.81119 1.81279 1.81624 1.81951 1.82182 1.82411 1.82841 1.83012 1.83103 1.83258 1.83561 1.84022 1.84357 1.84615 1.84846 1.85317 1.85410 1.85922 1.86158 1.86361 1.86843 1.87069 1.87215 1.87691 1.87848 1.88397 1.88610 1.88649 1.89323 1.89589 1.90113 1.90315 1.90535 1.90972 1.91287 1.91381 1.91753 1.91971 1.92580 1.92890 1.93469 1.93621 1.94129 1.94343 1.94574 1.94952 1.95354 1.96029 1.96272 1.96756 1.96994 1.97269 1.97747 1.98022 1.98121 1.99480 1.99498 2.00289 2.00864 2.01153 2.01528 2.01969 2.02235 2.03071 2.03139 2.03635 2.03939 2.04175 2.04575 2.05513 2.05759 2.05991 2.06413 2.06790 2.07245 2.07778 2.08205 2.08266 2.09071 2.09215 2.09807 2.09972 2.10896 2.11026 2.11271 2.11657 2.12347 2.12667 2.12912 2.13506 2.13694 2.13983 2.14568 2.15415 2.15810 2.16126 2.16783 2.17173 2.17351 2.17835 2.18306 2.18597 2.18690 2.19034 2.19648 2.20176 2.20203 2.20681 2.20742 2.21098 2.21586 2.21747 2.22259 2.22687 2.22894 2.23514 2.24205 2.24745 2.25074 2.25317 2.25789 2.26290 2.26832 2.27047 2.27689 2.28029 2.28577 2.28682 2.29438 2.30062 2.30864 2.31116 2.31408 2.31677 2.32091 2.32357 2.32695 2.32941 2.33457 2.33627 2.33811 2.34344 2.34712 2.35143 2.35972 2.36361 2.36637 2.37152 2.37253 2.37748 2.38084 2.38562 2.38830 2.39001 2.39194 2.39676 2.40330 2.41001 2.41726 2.42165 2.42287 2.42625 2.42921 2.43166 2.43739 2.44002 2.44428 2.44494 2.45392 2.46018 2.46304 2.47161 2.47349 2.47764 2.48139 2.48824 2.49556 2.49681 2.50141 2.50749 2.51071 2.51427 2.51693 2.52210 2.52764 2.53352 2.54431 2.55044 2.55587 2.55990 2.56466 2.56633 2.57317 2.57490 2.58527 2.59081 2.59427 2.60961 2.61542 2.61916 2.62521 2.62659 2.63331 2.63592 2.64561 2.64653 2.65277 2.66053 2.66301 2.66911 2.67312 2.67549 2.68322 2.68571 2.69260 2.69300 2.70196 2.70235 2.70574 2.71116 2.71765 2.72388 2.73049 2.73242 2.73711 2.73962 2.74996 2.75330 2.76095 2.76907 2.77644 2.78068 2.78182 2.78876 2.79017 2.79699 2.79843 2.80982 2.81205 2.81839 2.81930 2.82716 2.82883 2.83023 2.83335 2.83586 2.84070 2.84112 2.84705 2.84782 2.85272 2.85319 2.85711 2.86234 2.86613 2.86996 2.87251 2.87412 2.87788 2.88157 2.88564 2.88961 2.89094 2.89509 2.89856 2.90155 2.90279 2.90469 2.90907 2.91641 2.91913 2.92074 2.92684 2.92755 2.93417 2.93536 2.93938 2.94439 2.94610 2.94970 2.95246 2.95726 2.95843 2.96441 2.96525 2.97039 2.97471 2.98084 2.98256 2.98596 2.99158 2.99331 2.99582 3.00155 3.00306 3.00668 3.01165 3.01690 3.01820 3.02278 3.02512 3.02885 3.03066 3.03715 3.03971 3.04129 3.04558 3.04773 3.05190 3.05476 3.05564 3.05872 3.06331 3.06575 3.07052 3.07750 3.07963 3.08232 3.08385 3.09055 3.09229 3.09450 3.10082 3.10289 3.10320 3.10527 3.11100 3.11569 3.11707 3.12129 3.12385 3.12612 3.12935 3.13269 3.13520 3.13685 3.14038 3.14447 3.14733 3.14857 3.15392 3.15525 3.15660 3.15993 3.16363 3.16615 3.16713 3.16945 3.17273 3.17526 3.17638 3.17953 3.18328 3.18687 3.19003 3.19183 3.19356 3.19534 3.19948 3.20125 3.20352 3.20683 3.20742 3.20865 3.21216 3.21395 3.21640 3.21924 3.22182 3.22495 3.22784 3.23047 3.23363 3.23601 3.23713 3.24034 3.24159 3.24560 3.24691 3.24897 3.25037 3.25432 3.25648 3.25861 3.26087 3.26424 3.26438 3.26592 3.27039 3.27173 3.27489 3.28110 3.28297 3.28450 3.28832 3.28996 3.29316 3.29612 3.29868 3.30193 3.30570 3.30696 3.31369 3.31561 3.31783 3.31876 3.32294 3.32485 3.32756 3.33012 3.33201 3.33772 3.33934 3.33977 3.34295 3.34647 3.34917 3.35075 3.35435 3.35621 3.35805 3.36374 3.36656 3.36849 3.37093 3.37162 3.37472 3.37630 3.37920 3.37956 3.38222 3.38379 3.38723 3.39238 3.39594 3.39910 3.40074 3.40496 3.40737 3.40934 3.41206 3.41691 3.41725 3.42162 3.42505 3.42918 3.43045 3.43326 3.43537 3.43773 3.44015 3.44266 3.44410 3.44827 3.44902 3.45077 3.45271 3.45531 3.45894 3.45976 3.46149 3.46304 3.46734 3.47092 3.47534 3.47725 3.48095 3.48151 3.48645 3.48763 3.49175 3.49215 3.49344 3.49610 3.49780 3.50078 3.50169 3.50417 3.50648 3.51123 3.51458 3.51716 3.52090 3.52387 3.52613 3.52806 3.52950 3.53271 3.53516 3.53732 3.53960 3.54171 3.54273 3.54609 3.55078 3.55248 3.55413 3.55824 3.55939 3.56236 3.56284 3.56587 3.56700 3.56987 3.57344 3.57389 3.57643 3.58084 3.58238 3.58405 3.58665 3.58802 3.59023 3.59344 3.59597 3.59660 3.59944 3.60511 3.60663 3.60758 3.61209 3.61535 3.61649 3.61918 3.62197 3.62517 3.62644 3.63023 3.63135 3.63334 3.63575 3.63718 3.64050 3.64377 3.64743 3.64998 3.65302 3.65642 3.65726 3.65928 3.66281 3.66497 3.66638 3.66865 3.67230 3.67530 3.67683 3.67845 3.68030 3.68293 3.68444 3.68621 3.68868 3.69216 3.69322 3.69560 3.69861 3.70452 3.70882 3.71070 3.71233 3.71504 3.71716 3.72048 3.72477 3.72720 3.73076 3.73153 3.73709 3.74142 3.74405 3.74438 3.74999 3.75598 3.75835 3.75924 3.76316 3.76790 3.77056 3.77880 3.78150 3.78448 3.78723 3.79095 3.79208 3.79858 3.80133 3.80193 3.81091 3.81353 3.81466 3.81812 3.82173 3.82440 3.82750 3.82960 3.83276 3.83409 3.84019 3.84310 3.84552 3.84695 3.85007 3.85386 3.85453 3.85821 3.86226 3.86757 3.87192 3.87495 3.87618 3.88321 3.88528 3.88817 3.89052 3.89348 3.89459 3.89861 3.90001 3.90285 3.90703 3.91355 3.91483 3.91666 3.92182 3.92437 3.92644 3.92943 3.93346 3.93437 3.94249 3.94303 3.94660 3.95025 3.95410 3.96117 3.96238 3.96821 3.96950 3.97434 3.97754 3.98270 3.98506 3.98856 3.99049 3.99407 3.99939 4.00204 4.00455 4.00676 4.00991 4.01292 4.01806 4.02289 4.02832 4.03283 4.03769 4.04161 4.04282 4.04704 4.05092 4.05478 4.05988 4.06170 4.06680 4.07013 4.07635 4.07827 4.08558 4.08823 4.09048 4.09227 4.09345 4.09913 4.10230 4.10430 4.10592 4.11150 4.11456 4.11617 4.11953 4.12082 4.12119 4.12285 4.12503 4.12681 4.13159 4.13258 4.13738 4.13859 4.13996 4.14385 4.14586 4.14983 4.15316 4.15470 4.16139 4.16175 4.16409 4.17162 4.17241 4.17554 4.18105 4.18213 4.18730 4.18911 4.19016 4.19187 4.19754 4.20018 4.20104 4.20729 4.20768 4.21301 4.21746 4.21955 4.22490 4.23096 4.23393 4.23767 4.23863 4.24081 4.24286 4.24422 4.24691 4.24948 4.25388 4.25596 4.25750 4.25821 4.26196 4.26434 4.26630 4.27037 4.27674 4.27854 4.28023 4.28139 4.28295 4.28654 4.28710 4.28799 4.29179 4.29247 4.29403 4.29797 4.30018 4.30342 4.30583 4.30801 4.30979 4.31301 4.31552 4.31721 4.31848 4.32166 4.32171 4.32362 4.33012 4.33273 4.33471 4.33661 4.34166 4.34327 4.34649 4.34817 4.34909 4.35274 4.35557 4.35840 4.35943 4.36312 4.36605 4.36949 4.37267 4.37363 4.37612 4.38010 4.38320 4.38769 4.38812 4.39382 4.39440 4.39785 4.40083 4.40544 4.40903 4.41024 4.41555 4.41767 4.42262 4.42956 4.43164 4.43374 4.43693 4.43913 4.44181 4.44372 4.44643 4.45001 4.45340 4.45945 4.46322 4.46464 4.46947 4.47209 4.47379 4.47586 4.48021 4.48420 4.48619 4.48948 4.49046 4.49627 4.50292 4.50484 4.50777 4.51319 4.51559 4.51770 4.52036 4.52285 4.52846 4.52907 4.53405 4.53630 4.54003 4.54240 4.54603 4.54761 4.54943 4.55301 4.56087 4.56228 4.56904 4.57448 4.58234 4.58292 4.58644 4.58891 4.59398 4.59876 4.60516 4.61073 4.61567 4.62552 4.62887 4.63000 4.63258 4.63901 4.64315 4.64765 4.65151 4.65467 4.65841 4.66172 4.66347 4.66607 4.67646 4.67867 4.68311 4.68703 4.69426 4.69484 4.69868 4.70118 4.70629 4.71344 4.72289 4.72414 4.72515 4.72997 4.73287 4.73612 4.73851 4.74196 4.74333 4.74480 4.74728 4.75312 4.75473 4.75846 4.76234 4.76566 4.77025 4.77078 4.77305 4.77949 4.78364 4.78562 4.79250 4.79465 4.80198 4.80551 4.80737 4.81186 4.81613 4.81774 4.82466 4.82844 4.83272 4.83482 4.83806 4.84231 4.84320 4.84749 4.85440 4.86186 4.86337 4.87189 4.87889 4.88505 4.88594 4.89245 4.89570 4.89963 4.90519 4.90664 4.91187 4.91523 4.92245 4.92422 4.92986 4.93261 4.93461 4.93577 4.94207 4.94844 4.95021 4.95486 4.96088 4.96737 4.96823 4.97274 4.97427 4.98182 4.98298 4.98930 4.99437 4.99940 5.01001 5.01745 5.02064 5.02379 5.02843 5.03126 5.03378 5.03654 5.04509 5.04796 5.05144 5.05499 5.05822 5.06816 5.07602 5.07820 5.08538 5.08775 5.09279 5.10160 5.10953 5.11317 5.12356 5.12550 5.13514 5.13870 5.14341 5.14506 5.14998 5.15330 5.15659 5.15947 5.16376 5.16638 5.17043 5.17709 5.18026 5.18601 5.19767 5.20315 5.21238 5.21751 5.21849 5.22952 5.23588 5.24001 5.24414 5.24663 5.25040 5.25354 5.25410 5.26007 5.26947 5.27484 5.28042 5.29113 5.29312 5.29655 5.30622 5.31796 5.32027 5.32503 5.32665 5.32733 5.33955 5.34284 5.34910 5.35478 5.36335 5.37066 5.37432 5.37899 5.38634 5.38967 5.39131 5.39629 5.40217 5.40400 5.40747 5.40984 5.41945 5.42066 5.42212 5.42480 5.43172 5.43257 5.43827 5.44206 5.44668 5.45020 5.45263 5.45357 5.45536 5.45821 5.46077 5.46413 5.46631 5.46820 5.47831 5.48163 5.48662 5.48948 5.49962 5.50590 5.51434 5.51609 5.52500 5.52824 5.52857 5.53912 5.53968 5.54777 5.55199 5.55886 5.56303 5.57302 5.57348 5.57996 5.58220 5.58924 5.59215 5.59399 5.60237 5.60318 5.60685 5.61180 5.61573 5.62183 5.63503 5.64238 5.64925 5.65139 5.65564 5.65749 5.66819 5.66967 5.67820 5.68309 5.69052 5.69362 5.69803 5.70142 5.70989 5.71311 5.72528 5.73009 5.73238 5.73571 5.73885 5.73974 5.74443 5.74792 5.75112 5.75368 5.75856 5.76363 5.76449 5.76792 5.77295 5.77748 5.78425 5.79005 5.79217 5.79415 5.79750 5.80006 5.80637 5.81797 5.82318 5.83326 5.83969 5.84461 5.84863 5.85514 5.86196 5.86739 5.87090 5.88124 5.88519 5.90089 5.91874 5.92487 5.93708 5.95251 5.96444 5.96905 5.97113 5.98233 5.99031 5.99783 6.00691 6.01261 6.01865 6.03033 6.03250 6.04612 6.04961 6.05483 6.05854 6.07989 6.09020 6.14508 6.20425 6.20793 6.22972 6.35499 6.35696 6.39408 6.43822 6.54430 6.55291 6.55755 6.57925 6.59859 6.74703 6.74806 6.76077 6.77795 6.84410 6.88317 6.88528 6.89664 6.89770 6.90484 6.91779 6.92602 6.92853 6.94449 6.96771 6.97589 6.98617 6.99706 7.00234 7.05259 7.05795 7.10377 7.11538 7.15669 7.20192 7.22404 7.22788 7.33075 7.33926 7.34797 7.35973 7.39834 7.41619 7.42322 7.42887 7.46395 7.48715 7.50550 7.60634 7.64036 7.77160 8.56908 8.58964 8.60348 8.63891 8.65618 8.67671 8.70972 8.74014 8.80561 8.81546 8.85396 8.92360 9.00155 9.01602 9.13213 9.14513 9.29595 9.35717 9.40921 9.47422 12.98275 12.98391 12.98409 12.98467 12.98576 12.98628 12.99323 12.99891 13.02756 13.18364 13.20735 13.21328 13.21852 13.27987 13.32138 13.50288 23.18921 23.24780 23.25492 23.26406 23.30504 23.32925 23.34196 23.36276 23.38498 23.39245 23.42525 23.45687 23.49942 23.53189 23.54374 23.55425 23.55756 23.57358 23.58629 23.67028 23.73826 23.79016 23.86931 23.88173 23.88579 23.89736 23.90371 23.96370 23.97444 23.98477 23.99722 24.01305 24.11743 24.12833 33.45810 33.65127 44.51295 44.64424 57.68929 57.84127 57.88973 57.95351 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 C H O H C H H C H H C C C C F F F F H H O H H H -0.101190 0.418699 0.356378 1.413687 0.030567 0.923044 -0.093043 -0.012230 -0.122749 0.001856 -0.679886 0.240307 -1.306626 0.213655 0.215263 0.206211 -0.249512 -0.007558 -0.239363 0.096077 -0.265530 0.004778 0.212422 1.372288 0.016151 -0.849790 0.246127 0.166616 -0.143837 -1.306657 0.193204 0.223862 0.213164 -0.435904 0.260970 -0.321230 -0.054898 -0.095946 0.030467 -0.134909 -0.117958 0.116489 1.331565 0.018196 -1.272074 0.237189 0.224111 0.180297 -0.929617 0.186895 0.215195 -0.150936 1.427896 0.091761 -1.324699 0.208054 0.207745 0.226203 -0.886031 -0.201585 0.190198 0.225531 -0.873327 -0.150127 0.156475 0.241607 -0.867755 -0.033061 -0.832163 0.308038 0.129076 0.168372 0.087182 0.569981 0.215943 -0.037234 -0.541459 1.041952 0.513742 0.482489 -0.365915 -0.380157 -0.369421 -0.370140 0.121546 0.237623 -0.488415 0.025621 0.051931 0.118238 -0.00000 9.4009 9.8545 9.1874 16.4285 -223.0943 -294.0857 -195.6726 -11.6559 46.8037 9.6197 14.5232 -56.4682 41.9450 -11.6559 46.8037 9.6197 -1683.9511 819.5012 -3176.5669 -597.0599 203.6381 -1017.0300 -335.4930 195.5430 -1234.7509 -23.6321 -19129.3219 -12696.3892 -38964.4536 1850.4560 -8920.6927 1736.3832 2220.1223 -7904.3463 1887.1190 -5109.4748 -9181.0790 -8964.0416 771.9449 -3213.5462 673.6910 GINC-G16NODEAG1 ROOT 30-Aug-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3624.741669 RMSD=7.140e-08 Dipole=3.6985949,3.8770542,3.6146011 Quadrupole=10.7976573,-41.9827013,31.185044,-8.6658449,34.7974289,7.1520435 PG=C01 [X(C34H47Cu1F4N2O2)] 0 2.264695 -1.013639 4.297688 0 3.506915 0.831055 6.223414 0 4.604821 -1.003837 6.151614 0 3.385701 -3.267415 7.496272 0 3.311303 -2.209182 7.749148 0 3.52291 -0.384322 5.619767 0 4.560754 0.969821 7.113943 0 4.713119 1.868066 7.685351 0 5.253455 -0.192253 7.071091 0 6.134266 -0.51504 7.597022 0 5.025707 -2.328199 5.771998 0 4.457814 -3.426666 6.429989 0 3.728552 -4.020606 8.788113 0 2.975224 -3.817505 9.553142 0 4.700809 -3.715389 9.181946 0 3.753906 -5.101313 8.633191 0 4.870039 -4.697013 6.025595 0 4.446234 -5.572119 6.500831 0 5.798014 -4.85553 5.006681 0 6.098073 -5.851008 4.702398 0 6.328843 -3.74728 4.360431 0 7.032464 -3.890056 3.550672 0 5.949911 -2.455723 4.725448 0 6.458745 -1.249094 3.951052 0 6.21996 -0.351765 4.523358 0 5.722014 -1.141633 2.60622 0 5.932489 -2.00927 1.976312 0 6.034323 -0.245305 2.065228 0 4.640889 -1.09236 2.752999 0 7.978896 -1.264353 3.750815 0 8.299056 -2.093029 3.115729 0 8.505455 -1.349745 4.704101 0 8.302671 -0.339907 3.266551 0 2.510627 1.830686 5.934137 0 2.702876 2.660445 4.822169 0 1.694304 3.580006 4.52817 0 1.802362 4.233113 3.671621 0 0.547634 3.653101 5.304088 0 -0.234765 4.355997 5.047153 0 0.382431 2.812481 6.396247 0 -0.534831 2.860928 6.966359 0 1.360902 1.880431 6.73724 0 1.137771 0.898799 7.87811 0 2.104688 0.475944 8.154671 0 0.562731 1.562957 9.134894 0 1.173594 2.409307 9.456975 0 0.526659 0.841045 9.954107 0 -0.455555 1.923536 8.976342 0 0.24256 -0.260923 7.411224 0 -0.745212 0.103172 7.120415 0 0.115236 -0.992971 8.212385 0 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