Gaussian 16 30-Jul-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) 610.9146159999995 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;67,71,74,77,81,82,83;79,80,78,86,87,69;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);(5,6,7);(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;3.3,6.1;/rA:89nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFHHFFHH/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;s77;s77;s77;s79;s80;s79;s80;s79;s80;/rC:2.1972,-1.0794,4.3622;3.4343,.7926,6.2577;4.6195,-.9823,6.0846;3.4126,-3.3337,7.3077;3.2309,-2.2812,7.5275;3.4881,-.4017,5.6176;4.5141,.9569,7.1127;4.6437,1.8435,7.7074;5.2592,-.1681,7.008;6.1732,-.4628,7.4921;5.078,-2.2837,5.6652;4.5109,-3.4179,6.2595;3.827,-4.0059,8.6237;3.0379,-3.8916,9.3712;4.7424,-3.5662,9.0274;4.0006,-5.076,8.4904;4.9647,-4.663,5.8198;4.5418,-5.5637,6.2454;5.9318,-4.7622,4.8322;6.2651,-5.7385,4.5015;6.464,-3.6183,4.2499;7.2046,-3.7179,3.4678;6.0442,-2.3506,4.6486;6.5476,-1.0971,3.9473;6.4285,-.2551,4.6311;5.6818,-.8078,2.7093;5.7701,-1.6154,1.9784;5.9939,.1226,2.2287;4.6271,-.7163,2.9761;8.032,-1.1598,3.5716;8.2258,-1.8924,2.7854;8.6538,-1.4153,4.4324;8.3613,-.1887,3.1944;2.3636,1.7364,6.0636;2.4358,2.6182,4.9767;1.3647,3.4935,4.7893;1.3744,4.1779,3.9509;.2748,3.4811,5.6467;-.5518,4.1588,5.4749;.2256,2.5869,6.7078;-.6425,2.5782,7.3533;1.268,1.6895,6.9395;1.1717,.6521,8.0484;2.1725,.2607,8.2349;.6632,1.2346,9.3727;1.2616,2.0914,9.69;.7149,.4768,10.1577;-.3776,1.5584,9.3053;.2973,-.5281,7.5935;-.7284,-.2025,7.4029;.2701,-1.3054,8.3603;.6818,-.9763,6.675;3.5951,2.6077,3.9924;4.3599,1.9303,4.3727;4.2431,3.9911,3.8503;3.5547,4.7192,3.4162;5.1158,3.9329,3.1954;4.5722,4.3765,4.8179;3.137,2.0647,2.6299;2.7512,1.0466,2.7226;3.9701,2.0429,1.9242;2.3461,2.6828,2.2009;2.103,-3.9272,6.7673;1.8157,-3.5004,5.8044;1.2885,-3.7603,7.4764;2.1909,-5.0042,6.6101;.667,-1.6723,3.0024;.3574,-1.8316,4.0388;.8317,-4.2806,3.5246;1.6643,-1.995,2.6886;.0622,-.4798,2.2794;.8182,.0355,1.6826;-.7031,-.8141,1.5698;-.5867,.5189,3.2439;-1.3563,.029,3.8438;.1519,.936,3.9313;-1.2455,1.6817,2.5517;.1207,-3.6093,2.7313;-1.3602,-3.4227,3.0633;.4323,-3.6708,1.236;-.357,2.4341,1.8515;-1.8501,2.5189,3.4319;-2.1996,1.2935,1.6709;-1.4633,-3.2114,4.1291;1.5135,-3.633,1.0931;-2.0834,-4.614,2.816;-.0064,-4.8969,.6805;-1.8376,-2.6429,2.4661;-.0599,-2.8804,.6658;/R:/0/N:13,63,26,30,45,49,55,59,19,38,71,17,21,40,36,74,67,9,7,4,24,43,53,12,23,42,35,11,34,6,77,1,81,82,83,3,2;79,80,78,86,87,69/E:(1,2,3,4,5,6,7,8)(9,10)(12,13,14,15)(18,19)(20,21,22,23)(24,25,26,27)(28,29)(33,34,35)(36,37);(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3;3.3,6.1 g16 /aplic/Gaussian/g16b01_iqtc06/g16/l1.exe "/scratch/3220509.1.iqtc06.q/Gau-28486.inp" -scrdir="/scratch/3220509.1.iqtc06.q/" mem=6GB 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 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 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 1 1 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 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 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 18.9984032 18.9984032 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 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 (Enter /aplic/Gaussian/g16b01_iqtc06/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= 2421 RedAO= T EigKep= 1.15D-06 NBF= 2421 NBsUse= 2388 1.00D-06 EigRej= 9.84D-07 NBFU= 2388 (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 84 85 88 89 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 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 86 87 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 89 89 89 1.00e+00 60 T Grimme-D3 -0.1419261661 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 0 610.9146159999995 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;67,71,74,77,81,82,83;79,80,78,86,87,69;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);(5,6,7);(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;3.3,6.1;/rA:89nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFHHFFHH/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;s77;s77;s77;s79;s80;s79;s80;s79;s80;/rC:2.1972,-1.0794,4.3622;3.4344,.7926,6.2577;4.6195,-.9823,6.0846;3.4126,-3.3337,7.3077;3.2309,-2.2812,7.5275;3.4881,-.4017,5.6176;4.5141,.9569,7.1127;4.6437,1.8435,7.7074;5.2592,-.1681,7.008;6.1732,-.4628,7.4921;5.078,-2.2837,5.6652;4.5109,-3.4179,6.2595;3.827,-4.0059,8.6237;3.0379,-3.8916,9.3712;4.7424,-3.5662,9.0274;4.0006,-5.076,8.4904;4.9647,-4.663,5.8198;4.5418,-5.5637,6.2454;5.9318,-4.7622,4.8322;6.2651,-5.7385,4.5015;6.464,-3.6183,4.2499;7.2046,-3.7179,3.4678;6.0442,-2.3506,4.6486;6.5476,-1.0971,3.9473;6.4285,-.2551,4.6311;5.6817,-.8078,2.7093;5.77,-1.6154,1.9784;5.9939,.1226,2.2287;4.6271,-.7163,2.9761;8.032,-1.1598,3.5716;8.2258,-1.8924,2.7854;8.6538,-1.4153,4.4324;8.3613,-.1887,3.1944;2.3636,1.7364,6.0636;2.4359,2.6182,4.9767;1.3647,3.4935,4.7893;1.3744,4.1779,3.9509;.2748,3.4811,5.6467;-.5518,4.1588,5.4749;.2256,2.5869,6.7078;-.6425,2.5782,7.3533;1.268,1.6895,6.9395;1.1717,.6521,8.0484;2.1725,.2607,8.2349;.6632,1.2346,9.3727;1.2616,2.0914,9.69;.7149,.4768,10.1577;-.3776,1.5584,9.3053;.2973,-.5281,7.5935;-.7284,-.2025,7.4029;.27,-1.3054,8.3603;.6818,-.9763,6.675;3.5951,2.6077,3.9924;4.3599,1.9302,4.3727;4.2431,3.9911,3.8503;3.5547,4.7192,3.4162;5.1158,3.9329,3.1954;4.5722,4.3765,4.8179;3.137,2.0647,2.6299;2.7512,1.0466,2.7226;3.9701,2.0429,1.9241;2.3461,2.6828,2.2009;2.103,-3.9272,6.7673;1.8157,-3.5005,5.8044;1.2885,-3.7603,7.4764;2.1909,-5.0041,6.6101;.667,-1.6723,3.0024;.3574,-1.8316,4.0388;.8317,-4.2806,3.5246;1.6643,-1.995,2.6886;.0622,-.4798,2.2794;.8182,.0355,1.6826;-.7031,-.8141,1.5698;-.5867,.5189,3.2438;-1.3563,.029,3.8438;.1519,.936,3.9313;-1.2455,1.6817,2.5517;.1207,-3.6093,2.7313;-1.3602,-3.4227,3.0633;.4323,-3.6708,1.236;-.357,2.4341,1.8515;-1.8501,2.5188,3.4319;-2.1996,1.2935,1.6709;-1.4633,-3.2114,4.1291;1.5135,-3.633,1.0931;-2.0834,-4.614,2.816;-.0064,-4.8969,.6805;-1.8376,-2.6429,2.4661;-.0599,-2.8804,.6658;/R:/0/N:13,63,26,30,45,49,55,59,19,38,71,17,21,40,36,74,67,9,7,4,24,43,53,12,23,42,35,11,34,6,77,1,81,82,83,3,2;79,80,78,86,87,69/E:(1,2,3,4,5,6,7,8)(9,10)(12,13,14,15)(18,19)(20,21,22,23)(24,25,26,27)(28,29)(33,34,35)(36,37);(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3;3.3,6.1 0.0790679 0.0674913 0.0523801 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= 2529 2517 2528 2529 2529 MxSgAt= 89 MxSgA2= 89. 1 Closed 1 1 1 -3646.45051125390 -3646.17971805182 0.270793202075 -3647.98541082371 -1.805692771890 -3648.68575578370 -0.700344959990 -3648.76169876621 -0.075942982512 -3648.77837325921 -0.016674492992 -3648.78095330469 -0.002580045483 -3648.78131367090 -0.000360366212 -3648.78132899171 -0.000015320809 -3648.78133362408 -0.000004632374 -3648.78133412724 -0.000000503157 -3648.78133429648 -0.000000169242 -3648.78133433638 -0.000000039900 -3648.78133424401 0.000000092373 -3648.78133422334 0.000000020671 -3648.78133422691 -0.000000003572 -3648.78133422503 0.000000001882 -3648.78133422588 -0.000000000851 -3648.78133422588 -0.000000000001 -3648.78133422621 -0.000000000328 -3648.78133425671 -0.000000030504 -3648.78133425807 -0.000000001352 -3648.78133425998 -0.000000001914 -3648.78133425771 0.000000002275 -3648.78133425358 0.000000004123 -3648.78133424771 0.000000005873 -3648.78133424690 0.000000000814 -3648.78133425052 -0.000000003623 -3648.78133425087 -0.000000000351 -3648.78133425 29 3.635925976427e+03 -2.200618352320e+04 8.025297503022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 805306368 LenX= 790285558 LenY= 782802598 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. PT1128297.300S Wed Jul 31 13:59:35 2024 -24.71255 -24.71223 -24.71219 -24.63705 -24.63625 -19.03192 -14.40061 -14.39968 -10.41960 -10.24337 -10.23203 -10.23172 -10.23089 -10.22604 -10.21669 -10.21630 -10.21542 -10.20073 -10.20050 -10.19506 -10.19321 -10.19213 -10.19145 -10.19119 -10.18939 -10.18625 -10.18339 -10.18287 -10.18174 -10.18002 -10.17807 -10.17737 -10.17577 -10.16731 -10.16680 -10.16642 -10.16632 -10.16509 -10.16509 -10.16072 -10.15949 -10.14839 -4.28850 -2.78525 -2.78030 -2.77873 -1.30950 -1.22328 -1.22325 -1.15912 -1.15517 -1.06646 -0.96239 -0.95732 -0.88512 -0.86672 -0.82930 -0.82315 -0.81797 -0.80385 -0.79768 -0.79250 -0.76506 -0.74471 -0.74292 -0.73931 -0.73275 -0.71431 -0.69394 -0.69308 -0.69105 -0.68093 -0.67173 -0.67103 -0.66638 -0.65231 -0.64687 -0.64034 -0.61453 -0.61210 -0.60393 -0.59504 -0.59361 -0.58828 -0.58605 -0.56189 -0.55497 -0.54872 -0.54459 -0.52973 -0.52700 -0.52054 -0.50297 -0.49865 -0.48774 -0.47911 -0.47721 -0.47391 -0.47321 -0.47260 -0.46886 -0.46560 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1.13042 1.13196 1.13675 1.13958 1.14078 1.14398 1.14539 1.14749 1.15175 1.15319 1.15480 1.15814 1.15995 1.16095 1.16581 1.16818 1.16959 1.17109 1.17370 1.17488 1.17762 1.17875 1.18271 1.18513 1.19105 1.19560 1.19807 1.20046 1.20528 1.20646 1.20873 1.21119 1.21450 1.21580 1.21826 1.22471 1.22548 1.22639 1.22845 1.23071 1.23284 1.23401 1.23999 1.24247 1.24406 1.24476 1.24590 1.24880 1.25260 1.25378 1.25527 1.25797 1.25969 1.26050 1.26335 1.26742 1.26823 1.27047 1.27151 1.27473 1.27593 1.27766 1.27997 1.28478 1.28652 1.29071 1.29321 1.29500 1.29606 1.29924 1.30042 1.30250 1.30371 1.30716 1.30939 1.31210 1.31392 1.31703 1.31757 1.32026 1.32419 1.32650 1.32941 1.33288 1.33393 1.33607 1.33799 1.33827 1.34274 1.34329 1.34441 1.34921 1.35030 1.35287 1.35578 1.35913 1.36131 1.36306 1.36458 1.36473 1.36834 1.37100 1.37249 1.37370 1.37601 1.38086 1.38191 1.38335 1.38531 1.38744 1.38972 1.39125 1.39461 1.39693 1.39901 1.40135 1.40357 1.40685 1.40934 1.41189 1.41317 1.41429 1.41655 1.41784 1.42070 1.42413 1.42707 1.42860 1.43043 1.43261 1.43489 1.43791 1.44083 1.44209 1.44301 1.44652 1.44730 1.45118 1.45315 1.45480 1.45684 1.45987 1.46208 1.46370 1.46499 1.46638 1.46994 1.47209 1.47422 1.47487 1.47588 1.48117 1.48177 1.48464 1.48599 1.48782 1.49187 1.49435 1.49713 1.49945 1.49989 1.50088 1.50443 1.50744 1.51240 1.51342 1.51489 1.51591 1.51834 1.51985 1.52449 1.52695 1.53075 1.53489 1.53644 1.53784 1.54022 1.54481 1.54711 1.54732 1.55114 1.55443 1.55727 1.56001 1.56180 1.56531 1.56669 1.57067 1.57407 1.57516 1.57893 1.58335 1.58490 1.58545 1.58829 1.59210 1.59765 1.59798 1.60117 1.60232 1.60657 1.60797 1.61096 1.61175 1.61475 1.61780 1.62077 1.62233 1.62424 1.62501 1.62710 1.63480 1.63509 1.63939 1.64123 1.64387 1.64876 1.65143 1.65590 1.65736 1.65874 1.65965 1.66319 1.66340 1.66584 1.66962 1.67213 1.67688 1.67950 1.68069 1.68331 1.68527 1.68982 1.69342 1.69514 1.69682 1.69888 1.70108 1.70323 1.70777 1.71079 1.71128 1.71564 1.71770 1.72239 1.72734 1.72799 1.72982 1.73511 1.73803 1.73950 1.74124 1.74231 1.74473 1.74555 1.74800 1.75288 1.75363 1.75858 1.76131 1.76314 1.76718 1.77059 1.77606 1.77828 1.78179 1.78275 1.78311 1.78537 1.79049 1.79210 1.79439 1.79728 1.80230 1.80711 1.80882 1.81230 1.81406 1.81758 1.81842 1.82321 1.82615 1.82632 1.83154 1.83502 1.83722 1.83765 1.84040 1.84360 1.84604 1.84897 1.85416 1.85657 1.85835 1.85914 1.86313 1.86641 1.87063 1.87298 1.87540 1.87934 1.88075 1.88520 1.88578 1.89118 1.89488 1.89723 1.90021 1.90527 1.90627 1.90774 1.91345 1.91898 1.92237 1.92597 1.93214 1.93457 1.93934 1.94050 1.94577 1.95109 1.95146 1.95778 1.95870 1.96249 1.96393 1.97104 1.97689 1.98006 1.98314 1.98896 1.99411 1.99612 1.99767 2.00502 2.00937 2.01489 2.01630 2.02509 2.02628 2.02933 2.03566 2.03657 2.04675 2.04738 2.05453 2.05588 2.06241 2.06566 2.06847 2.07306 2.07799 2.08685 2.09176 2.09299 2.10071 2.10564 2.10799 2.11247 2.11708 2.11882 2.12498 2.12797 2.13115 2.13385 2.13684 2.13985 2.14436 2.15150 2.15193 2.15755 2.16153 2.16359 2.17073 2.17595 2.17763 2.18066 2.18347 2.19033 2.19217 2.19489 2.19694 2.20724 2.21221 2.21462 2.21812 2.21908 2.22700 2.23009 2.23672 2.23986 2.24284 2.24729 2.25191 2.25512 2.25766 2.26480 2.26786 2.26947 2.27368 2.28480 2.28545 2.29043 2.29954 2.30391 2.30995 2.31533 2.32245 2.32501 2.32812 2.33055 2.33346 2.33840 2.33998 2.34155 2.34982 2.35392 2.35666 2.36176 2.36265 2.36313 2.36619 2.37264 2.37542 2.37748 2.38321 2.38629 2.39018 2.39165 2.39633 2.40089 2.40409 2.40942 2.41304 2.42162 2.42414 2.42770 2.43404 2.43598 2.44223 2.44383 2.44752 2.45112 2.45708 2.46014 2.46362 2.46784 2.47047 2.47355 2.47475 2.48182 2.48679 2.49443 2.49598 2.49896 2.50287 2.50499 2.51044 2.52101 2.52660 2.53203 2.53937 2.54343 2.55085 2.55699 2.56330 2.57121 2.57565 2.58503 2.58592 2.59567 2.60389 2.61091 2.61461 2.62138 2.62637 2.62929 2.63308 2.63832 2.64361 2.64871 2.65640 2.65810 2.66617 2.67151 2.67468 2.68143 2.68352 2.68574 2.68924 2.69367 2.70016 2.70337 2.70836 2.71199 2.71603 2.72509 2.73051 2.73208 2.73582 2.73999 2.74371 2.75068 2.75673 2.76418 2.76798 2.77337 2.78234 2.78762 2.79023 2.79344 2.80184 2.80561 2.80706 2.81347 2.82340 2.82426 2.82954 2.83514 2.83612 2.84026 2.84072 2.84543 2.84850 2.85004 2.85438 2.85889 2.86177 2.86523 2.87368 2.87475 2.87513 2.87667 2.88281 2.88716 2.89294 2.89559 2.89857 2.90309 2.90539 2.90768 2.91131 2.91452 2.91752 2.91818 2.91969 2.92768 2.92952 2.93256 2.93653 2.94198 2.94414 2.94833 2.94990 2.95272 2.95461 2.95841 2.96294 2.96837 2.96993 2.97183 2.97509 2.98361 2.98390 2.98926 2.99091 2.99556 2.99833 3.00152 3.00543 3.01070 3.01422 3.01448 3.01701 3.02127 3.02514 3.03105 3.03207 3.03489 3.03844 3.04034 3.04590 3.04969 3.05211 3.05418 3.05983 3.06134 3.06696 3.07031 3.07538 3.07682 3.08085 3.08278 3.08962 3.09052 3.09424 3.09810 3.10023 3.10217 3.10446 3.11277 3.11455 3.11529 3.11762 3.12147 3.12637 3.12860 3.12891 3.13322 3.13817 3.14081 3.14361 3.14559 3.14701 3.14942 3.15170 3.15521 3.15743 3.15967 3.16342 3.16389 3.16746 3.16823 3.17092 3.17416 3.17540 3.17624 3.17968 3.18425 3.18483 3.18992 3.19043 3.19197 3.19502 3.19857 3.20136 3.20501 3.20730 3.21163 3.21528 3.21799 3.21887 3.22089 3.22160 3.22524 3.22826 3.23082 3.23270 3.23689 3.23822 3.23985 3.24262 3.24823 3.24974 3.25201 3.25529 3.25668 3.25975 3.26315 3.26791 3.26968 3.27057 3.27255 3.27985 3.28180 3.28202 3.28533 3.28623 3.29008 3.29279 3.29530 3.29965 3.30195 3.30390 3.30880 3.31012 3.31356 3.31794 3.32144 3.32242 3.32599 3.32952 3.33116 3.33485 3.33640 3.33876 3.34155 3.34296 3.34893 3.34940 3.35418 3.35650 3.35899 3.36265 3.36420 3.36589 3.36744 3.36931 3.37240 3.37573 3.37843 3.38076 3.38415 3.38590 3.38753 3.38949 3.39657 3.39832 3.39996 3.40498 3.40727 3.40947 3.41028 3.41217 3.41619 3.41851 3.42070 3.42379 3.42745 3.43215 3.43425 3.43678 3.43944 3.44178 3.44274 3.44564 3.44787 3.44857 3.45132 3.45228 3.45770 3.45981 3.46271 3.46481 3.46570 3.46832 3.47196 3.47506 3.47856 3.48169 3.48237 3.48407 3.48545 3.48860 3.48964 3.49259 3.49786 3.50221 3.50384 3.50593 3.50792 3.50889 3.51308 3.51598 3.51971 3.52162 3.52425 3.52567 3.52616 3.53106 3.53408 3.53604 3.54214 3.54338 3.54437 3.54602 3.54716 3.54889 3.55160 3.55492 3.55745 3.56112 3.56278 3.56485 3.56823 3.57129 3.57348 3.57678 3.57904 3.58124 3.58373 3.58586 3.58789 3.58873 3.59213 3.59277 3.59436 3.59820 3.60102 3.60460 3.60858 3.61178 3.61271 3.61452 3.61518 3.61911 3.61969 3.62494 3.62778 3.62929 3.63328 3.63529 3.63840 3.64164 3.64600 3.64816 3.64901 3.64947 3.65272 3.65382 3.65777 3.65892 3.66263 3.66507 3.66738 3.67024 3.67356 3.67430 3.67613 3.67867 3.67998 3.68305 3.68768 3.69079 3.69301 3.69349 3.69936 3.70040 3.70215 3.70550 3.70774 3.71076 3.71396 3.71893 3.72035 3.72187 3.72595 3.72708 3.73091 3.73438 3.73843 3.74223 3.74594 3.74886 3.75171 3.75973 3.76096 3.76607 3.77021 3.77432 3.77636 3.77939 3.78544 3.78703 3.79013 3.79100 3.79451 3.80257 3.80368 3.80563 3.80972 3.81319 3.81516 3.81665 3.81965 3.82371 3.82583 3.83040 3.83587 3.84007 3.84211 3.84555 3.84789 3.84956 3.85146 3.85565 3.85919 3.86420 3.86824 3.87021 3.87313 3.87521 3.87680 3.87782 3.88561 3.88640 3.89263 3.89535 3.89670 3.89779 3.90436 3.90655 3.90748 3.91282 3.91822 3.92078 3.92546 3.92690 3.92928 3.93142 3.93294 3.93519 3.94312 3.94528 3.95221 3.95381 3.95591 3.95814 3.96476 3.97344 3.97915 3.98238 3.98560 3.98755 3.99019 3.99466 3.99663 3.99942 4.00430 4.00455 4.01162 4.01321 4.01986 4.02220 4.02370 4.02839 4.03040 4.03639 4.04007 4.04410 4.04891 4.05128 4.05506 4.05583 4.06182 4.06708 4.06838 4.07541 4.07747 4.08195 4.08674 4.08850 4.08967 4.09241 4.09324 4.09852 4.10021 4.10702 4.10802 4.11076 4.11653 4.11969 4.12037 4.12166 4.12559 4.12755 4.13267 4.13480 4.13697 4.13898 4.14013 4.14338 4.15153 4.15449 4.15537 4.15735 4.16063 4.16678 4.16714 4.16948 4.17462 4.17818 4.18252 4.18574 4.18699 4.19028 4.19349 4.19665 4.19943 4.20276 4.20379 4.20787 4.21025 4.21431 4.21981 4.22089 4.22388 4.22520 4.22789 4.23215 4.23346 4.23463 4.23958 4.24176 4.24897 4.24971 4.25133 4.25683 4.25896 4.26152 4.26677 4.26795 4.26963 4.27149 4.27550 4.27722 4.27806 4.27890 4.28537 4.28864 4.28968 4.29251 4.29370 4.29696 4.29787 4.29901 4.30337 4.30629 4.30829 4.30885 4.31256 4.31618 4.31723 4.31774 4.31987 4.32486 4.32581 4.32742 4.33119 4.33266 4.33667 4.34038 4.34207 4.34394 4.34688 4.35062 4.35096 4.35484 4.35860 4.36000 4.36124 4.36706 4.36853 4.37398 4.37686 4.38120 4.38163 4.38684 4.38754 4.39220 4.39376 4.39560 4.39894 4.40351 4.40514 4.40863 4.41145 4.41292 4.41790 4.42198 4.42537 4.42662 4.43234 4.43441 4.43707 4.43965 4.44243 4.44769 4.45099 4.45482 4.45791 4.45989 4.46426 4.46579 4.46797 4.47389 4.47731 4.47867 4.48292 4.48675 4.48981 4.49059 4.49688 4.50106 4.50490 4.50801 4.51234 4.51438 4.51748 4.51817 4.52432 4.52841 4.53509 4.53636 4.53991 4.54293 4.54452 4.54715 4.55041 4.55425 4.56074 4.56324 4.56557 4.57543 4.57933 4.58115 4.58357 4.59151 4.59677 4.60227 4.60484 4.60872 4.61237 4.61987 4.62449 4.62949 4.63404 4.63908 4.63987 4.64428 4.64829 4.65017 4.65303 4.65536 4.65806 4.66793 4.67314 4.67950 4.68346 4.68465 4.68913 4.69307 4.69568 4.69873 4.70463 4.70985 4.71208 4.71415 4.72481 4.72864 4.73383 4.73830 4.73910 4.74374 4.74533 4.75115 4.75365 4.75644 4.75776 4.76758 4.76886 4.77046 4.77569 4.77741 4.77999 4.78833 4.79390 4.79460 4.79972 4.80298 4.80460 4.81065 4.81519 4.82169 4.82262 4.82709 4.82881 4.83124 4.83286 4.83427 4.84169 4.84499 4.84881 4.85050 4.86043 4.86050 4.87066 4.88002 4.89088 4.89407 4.90275 4.90383 4.90955 4.91276 4.91350 4.91886 4.92303 4.92944 4.92963 4.93160 4.93728 4.94128 4.94480 4.94977 4.95396 4.95635 4.95905 4.96239 4.96791 4.97186 4.97523 4.98091 4.98413 4.98945 4.99377 4.99798 5.00382 5.00614 5.01364 5.01603 5.02156 5.02593 5.02742 5.03368 5.03868 5.04109 5.04239 5.04870 5.05122 5.05538 5.06214 5.07172 5.07416 5.07506 5.08426 5.09061 5.09568 5.10667 5.11418 5.11737 5.13024 5.14013 5.14241 5.14280 5.14838 5.14928 5.15311 5.15438 5.15986 5.16215 5.16807 5.17077 5.17808 5.18524 5.19274 5.19825 5.20231 5.21092 5.21826 5.21920 5.22751 5.23371 5.23819 5.24919 5.25390 5.26108 5.26412 5.27066 5.27495 5.27711 5.29072 5.30550 5.31139 5.31514 5.32098 5.32312 5.32583 5.32996 5.33424 5.34067 5.34455 5.35555 5.36171 5.36478 5.37208 5.37474 5.38284 5.38590 5.39132 5.39472 5.39648 5.39964 5.40221 5.40563 5.40886 5.41360 5.41732 5.42118 5.42190 5.42559 5.43009 5.43240 5.43424 5.43795 5.44037 5.44951 5.45204 5.45358 5.45860 5.46108 5.46330 5.46611 5.47240 5.47432 5.48060 5.48841 5.48998 5.49417 5.49574 5.50522 5.51081 5.51553 5.51761 5.52297 5.53202 5.53583 5.54118 5.54689 5.55040 5.55446 5.55854 5.56413 5.57243 5.57698 5.57864 5.58782 5.59021 5.59179 5.59651 5.60124 5.60958 5.61408 5.62668 5.63081 5.63764 5.64216 5.65085 5.65296 5.65924 5.66452 5.66885 5.67264 5.67994 5.68197 5.69077 5.69373 5.70509 5.70626 5.71390 5.71596 5.72168 5.72530 5.73189 5.73332 5.73715 5.74038 5.74423 5.74668 5.75259 5.75351 5.75792 5.76054 5.76593 5.76986 5.77504 5.77825 5.77961 5.78175 5.79217 5.79524 5.79808 5.80026 5.80741 5.81456 5.82169 5.82750 5.83052 5.84183 5.85442 5.85838 5.86385 5.86846 5.88211 5.88275 5.89579 5.90540 5.92506 5.92800 5.94485 5.95105 5.95398 5.97092 5.97399 5.97765 5.99424 5.99656 6.00588 6.01451 6.02248 6.02966 6.04855 6.04999 6.05315 6.07633 6.08217 6.14790 6.20407 6.25372 6.35440 6.39165 6.47330 6.51895 6.53656 6.55010 6.55552 6.60227 6.79800 6.82437 6.84392 6.84584 6.86415 6.86651 6.87088 6.87971 6.88168 6.89358 6.92136 6.92689 6.93312 6.93649 6.94128 6.94630 7.05809 7.06591 7.07913 7.07963 7.09517 7.10477 7.11205 7.16610 7.17128 7.17722 7.18352 7.20298 7.34708 7.35183 7.35897 7.36669 7.40842 7.41836 7.43255 7.44177 7.49237 7.49627 7.52710 7.63873 7.66558 8.51916 8.54735 8.56981 8.63424 8.65520 8.65583 8.66817 8.67970 8.68230 8.71299 8.76339 8.82297 8.83430 8.93108 8.93312 8.94043 8.94310 8.96172 9.18666 9.19336 9.24350 9.36772 9.40703 9.41586 9.41953 12.97119 12.97140 12.97300 12.97364 12.97469 12.97575 12.97855 12.98645 13.01502 13.16999 13.19479 13.21258 13.22051 13.25388 13.31193 13.49296 22.97151 23.23954 23.27622 23.28417 23.32775 23.34512 23.36143 23.37463 23.40051 23.42469 23.44197 23.46149 23.47526 23.50665 23.54843 23.55848 23.56674 23.58339 23.59499 23.65754 23.73178 23.74009 23.86232 23.88370 23.88721 23.89381 23.90766 23.95918 23.97172 23.97695 24.00402 24.00693 24.11842 24.12200 33.46239 33.64669 44.72096 57.73638 57.77307 57.82524 57.83494 57.93073 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 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 H H F F H H 0.080564 0.468389 0.442665 1.496535 0.111856 1.140662 -0.158781 0.013767 -0.194862 0.036713 -0.710707 0.258783 -1.329058 0.214428 0.209533 0.216497 -0.231312 -0.031513 -0.184365 0.094754 -0.300438 -0.005027 0.084837 1.400286 0.023473 -0.861701 0.233451 0.147678 -0.090491 -1.356696 0.173547 0.243172 0.237213 -0.418798 0.168107 -0.298481 -0.043139 -0.090385 0.013276 -0.262390 -0.026568 0.208790 1.356270 -0.007509 -1.293012 0.238727 0.224840 0.172385 -0.906873 0.220446 0.161721 -0.107924 1.499852 0.075045 -1.337717 0.207871 0.211337 0.230287 -0.956696 -0.162946 0.202970 0.231879 -0.943160 -0.071627 0.136440 0.166335 -0.620577 -0.304764 -0.885428 0.372622 -0.011800 0.191887 0.169000 0.029969 0.207490 -0.116390 0.740019 1.267937 0.016887 -0.063421 -0.327059 -0.345391 -0.338898 0.029332 0.069637 -0.439827 -0.431677 0.041749 0.075497 -0.00000 10.7641 11.2925 8.6491 17.8380 -224.1577 -326.2754 -188.0825 -7.6977 49.7898 28.4671 22.0142 -80.1036 58.0894 -7.6977 49.7898 28.4671 -1602.4342 866.1953 -3171.1358 -534.2255 164.3765 -1032.0396 -331.2454 271.9356 -1374.4105 -19.2514 -18715.0193 -13590.5094 -38846.0914 1973.5472 -8668.6486 1754.4410 2912.1457 -7954.9369 2656.4905 -5162.4711 -9138.9516 -9485.1416 828.0470 -3017.1744 727.4340 GINC-G4NODES3 G1JESUS 31-Jul-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3648.7813343 RMSD=6.711e-08 Dipole=4.2349324,4.4428072,3.4027985 Quadrupole=16.3670119,-59.5550397,43.1880279,-5.7230262,37.0175269,21.1645556 PG=C01 [X(C34H46Cu1F5N2O1)] 0 2.197213 -1.079363 4.362231 0 3.434351 0.792562 6.257657 0 4.619455 -0.982264 6.084612 0 3.412643 -3.333656 7.307672 0 3.2309 -2.281207 7.527517 0 3.488069 -0.401699 5.617582 0 4.514056 0.956903 7.112712 0 4.643661 1.843473 7.707399 0 5.259232 -0.16814 7.007962 0 6.173202 -0.462841 7.492109 0 5.078036 -2.283684 5.665165 0 4.510872 -3.417853 6.259504 0 3.826996 -4.005908 8.623726 0 3.037896 -3.891564 9.371202 0 4.742426 -3.566186 9.02744 0 4.000562 -5.075958 8.49042 0 4.964669 -4.663036 5.819767 0 4.54178 -5.56374 6.245401 0 5.9318 -4.762219 4.832233 0 6.265071 -5.738485 4.501514 0 6.464017 -3.618299 4.249869 0 7.204622 -3.717862 3.467778 0 6.044182 -2.350606 4.648649 0 6.547613 -1.097082 3.947312 0 6.428477 -0.255126 4.631063 0 5.681745 -0.807838 2.709282 0 5.770045 -1.615411 1.978398 0 5.993941 0.122559 2.228711 0 4.62706 -0.716299 2.976064 0 8.032032 -1.159765 3.571595 0 8.225775 -1.892445 2.785413 0 8.653782 -1.415256 4.432414 0 8.361253 -0.188717 3.194416 0 2.363636 1.736374 6.063555 0 2.435854 2.618209 4.976696 0 1.364742 3.493548 4.789278 0 1.374438 4.177933 3.950902 0 0.274769 3.481111 5.646692 0 -0.551808 4.158828 5.474928 0 0.22555 2.586864 6.707806 0 -0.642529 2.57823 7.353346 0 1.267957 1.689535 6.939466 0 1.171728 0.652087 8.048443 0 2.172479 0.260738 8.234893 0 0.663159 1.234643 9.372695 0 1.261562 2.091436 9.689961 0 0.71489 0.476827 10.157737 0 -0.37756 1.558444 9.305274 0 0.297315 -0.528136 7.593464 0 -0.728358 -0.202501 7.402876 0 0.270046 -1.305449 8.360296 0 0.681799 -0.976292 6.675026 0 3.595077 2.607658 3.992376 0 4.359886 1.930245 4.372721 0 4.24312 3.991119 3.850269 0 3.55469 4.719236 3.416249 0 5.115789 3.932903 3.195436 0 4.572243 4.376508 4.817895 0 3.136953 2.064708 2.629939 0 2.751217 1.046617 2.722555 0 3.970094 2.042911 1.924148 0 2.34614 2.682783 2.20088 0 2.102964 -3.927154 6.767328 0 1.815679 -3.500454 5.804377 0 1.288492 -3.760343 7.476433 0 2.190888 -5.004145 6.610075 0 0.666951 -1.672275 3.00236 0 0.357437 -1.831636 4.038779 0 0.831726 -4.280622 3.524601 0 1.664284 -1.994994 2.688645 0 0.062181 -0.479776 2.279405 0 0.818192 0.035533 1.682555 0 -0.703069 -0.814126 1.569806 0 -0.58673 0.518914 3.243845 0 -1.356263 0.029046 3.84383 0 0.151912 0.936035 3.931277 0 -1.245524 1.681663 2.551667 0 0.120718 -3.609301 2.731252 0 -1.360155 -3.422669 3.063288 0 0.432291 -3.670795 1.235968 0 -0.356998 2.434119 1.851526 0 -1.850147 2.518845 3.431903 0 -2.199595 1.293473 1.670899 0 -1.463316 -3.211421 4.129125 0 1.513507 -3.633007 1.093115 0 -2.083425 -4.613961 2.816025 0 -0.006386 -4.896903 0.680474 0 -1.837589 -2.642898 2.466128 0 -0.059875 -2.880374 0.665777