Gaussian 16 26-Aug-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scf=(conver=7) scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 617.9336127999995 0 1 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,89,90;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;1.3,5.2,6.1;1.3,8.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFFHHHHC2N1/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;s79;s80;s77;s89;/rC:2.2634,-1.0149,4.2899;3.492,.8333,6.2301;4.5878,-1.0027,6.1497;3.3611,-3.2642,7.4897;3.2935,-2.2067,7.7473;3.507,-.3791,5.6212;4.5466,.9663,7.1211;4.7,1.8616,7.6967;5.2376,-.1966,7.0727;6.1179,-.5231,7.5972;5.003,-2.3278,5.7655;4.4299,-3.4255,6.4203;3.7023,-4.0246,8.7776;2.952,-3.8205,9.5453;4.6771,-3.7261,9.1702;3.7217,-5.1048,8.6183;4.8343,-4.6965,6.0104;4.4066,-5.5711,6.4831;5.7595,-4.8563,4.9892;6.0529,-5.8522,4.6802;6.2959,-3.7486,4.3467;6.9974,-3.8924,3.5354;5.9253,-2.4563,4.7175;6.4419,-1.2497,3.9481;6.2068,-.353,4.523;5.7094,-1.1337,2.6018;5.9151,-2.001,1.97;6.0294,-.238,2.0642;4.6281,-1.0778,2.7458;7.9624,-1.2728,3.751;8.2791,-2.1013,3.114;8.4865,-1.364,4.705;8.2924,-.3487,3.2702;2.4992,1.8392,5.9509;2.6918,2.6771,4.845;1.6948,3.6162,4.5724;1.8067,4.2806,3.7251;.5591,3.7013,5.3637;-.2124,4.4243,5.1301;.3899,2.8472,6.4457;-.521,2.9065,7.0251;1.3575,1.8959,6.7652;1.1294,.9031,7.8952;2.0924,.4654,8.1616;.5658,1.5564,9.1627;1.1855,2.3934,9.4919;.5285,.8246,9.973;-.4501,1.9273,9.0142;.2193,-.2397,7.415;-.7671,.1406,7.1396;.0883,-.9833,8.2046;.6415,-.7436,6.5434;3.9014,2.5582,3.9305;4.593,1.8373,4.3678;4.6556,3.8874,3.7956;4.0437,4.6532,3.3141;5.553,3.7518,3.1871;4.9637,4.2699,4.7712;3.4836,2.0133,2.5563;2.9871,1.0451,2.6531;4.3555,1.8818,1.9121;2.7939,2.6958,2.0544;1.991,-3.6894,6.9389;1.7373,-3.1287,6.0365;1.2075,-3.5164,7.6805;1.9825,-4.7492,6.6757;.862,-1.5263,2.8354;.5574,-2.0818,3.7195;1.2423,-4.2578,2.5944;1.7902,-1.772,2.3293;.0761,-.2953,2.4316;.7431,.4444,1.977;-.6621,-.548,1.6659;-.6539,.3484,3.6127;-1.253,-.4084,4.1253;.0675,.7303,4.3396;-1.5757,1.4947,3.1629;.4044,-3.5135,2.0532;-1.0392,-3.6395,2.5635;.6189,-3.2221,.5618;-1.8653,-2.5888,2.2461;-1.6247,-4.7597,2.0104;.3386,-4.3569,-.1728;-.1892,-2.2358,.0523;-.9952,2.2775,2.6665;-2.3099,1.1285,2.4401;-1.0374,-3.7682,3.6475;1.6604,-2.9579,.3722;-2.2932,2.1021,4.2757;-2.8363,2.5703,5.177;/R:/0/N:13,63,26,30,45,49,55,59,74,71,77,19,38,17,21,40,36,67,89,9,7,4,24,43,53,12,23,42,35,11,34,6,1,90,3,2;78,79,80,81,82,83,84,69/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(35,36);(2,3)(4,5,6,7)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.3,21.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,34.1;1.3,8.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3239858.1.iqtc12.q/Gau-968559.inp" -scrdir="/scratch/3239858.1.iqtc12.q/" mem=8GB nprocshared=16 #p b3lyp/gen scf=(conver=7) scrf=(smd,solvent=1,4-dioxane) nosymm empi 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 16 1 12 1 1 12 1 1 12 12 12 12 19 19 19 19 1 1 1 1 12 14 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 1.0078250 1.0078250 12.0000000 14.0030740 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 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2455 RedAO= T EigKep= 1.07D-06 NBF= 2455 NBsUse= 2422 1.00D-06 EigRej= 9.58D-07 NBFU= 2422 (5D, 7F) 5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 68 70 72 73 75 76 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 89 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 90 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 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 -0.1446378974 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.9336127999995 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,89,90;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;1.3,5.2,6.1;1.3,8.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFFHHHHC2N1/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;s79;s80;s77;s89;/rC:2.2634,-1.0149,4.2899;3.492,.8333,6.2301;4.5878,-1.0027,6.1497;3.3611,-3.2642,7.4897;3.2935,-2.2067,7.7473;3.507,-.3791,5.6212;4.5466,.9663,7.1211;4.7,1.8616,7.6967;5.2376,-.1966,7.0727;6.1179,-.5231,7.5972;5.003,-2.3278,5.7655;4.4299,-3.4255,6.4203;3.7023,-4.0246,8.7776;2.9521,-3.8204,9.5453;4.6771,-3.7261,9.1703;3.7217,-5.1048,8.6183;4.8343,-4.6965,6.0104;4.4066,-5.5711,6.4831;5.7595,-4.8563,4.9892;6.0529,-5.8522,4.6801;6.2959,-3.7486,4.3467;6.9974,-3.8924,3.5353;5.9253,-2.4563,4.7175;6.4419,-1.2497,3.9481;6.2068,-.353,4.523;5.7094,-1.1337,2.6018;5.9151,-2.001,1.97;6.0294,-.238,2.0642;4.6281,-1.0778,2.7458;7.9624,-1.2728,3.751;8.2791,-2.1013,3.114;8.4865,-1.364,4.705;8.2924,-.3487,3.2702;2.4992,1.8392,5.951;2.6918,2.6771,4.8451;1.6948,3.6162,4.5724;1.8067,4.2807,3.7251;.5591,3.7013,5.3637;-.2124,4.4243,5.1301;.3899,2.8472,6.4457;-.521,2.9065,7.0251;1.3575,1.8959,6.7652;1.1294,.9031,7.8952;2.0924,.4654,8.1616;.5658,1.5564,9.1627;1.1855,2.3934,9.4919;.5285,.8246,9.973;-.4501,1.9273,9.0142;.2192,-.2397,7.415;-.7671,.1406,7.1396;.0883,-.9833,8.2046;.6415,-.7436,6.5434;3.9014,2.5582,3.9305;4.593,1.8373,4.3678;4.6556,3.8874,3.7956;4.0437,4.6532,3.3141;5.553,3.7518,3.1871;4.9637,4.2699,4.7712;3.4836,2.0133,2.5563;2.9871,1.0451,2.6531;4.3555,1.8818,1.9121;2.7939,2.6958,2.0544;1.991,-3.6894,6.9389;1.7373,-3.1287,6.0365;1.2075,-3.5164,7.6805;1.9825,-4.7492,6.6757;.862,-1.5263,2.8353;.5574,-2.0818,3.7195;1.2423,-4.2578,2.5944;1.7902,-1.772,2.3293;.0761,-.2953,2.4316;.7431,.4444,1.9771;-.6621,-.548,1.6659;-.6539,.3484,3.6127;-1.2529,-.4084,4.1253;.0675,.7303,4.3396;-1.5758,1.4947,3.1629;.4044,-3.5135,2.0532;-1.0392,-3.6395,2.5635;.6189,-3.2221,.5618;-1.8653,-2.5888,2.2461;-1.6247,-4.7597,2.0104;.3386,-4.3569,-.1728;-.1892,-2.2358,.0523;-.9953,2.2775,2.6665;-2.3099,1.1285,2.4401;-1.0374,-3.7682,3.6475;1.6604,-2.9579,.3722;-2.2932,2.1021,4.2757;-2.8363,2.5703,5.177;/R:/0/N:13,63,26,30,45,49,55,59,74,71,77,19,38,17,21,40,36,67,89,9,7,4,24,43,53,12,23,42,35,11,34,6,1,90,3,2;78,79,80,81,82,83,84,69/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(35,36);(2,3)(4,5,6,7)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.3,21.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,34.1;1.3,8.1 0.0725787 0.0688930 0.0504617 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= 2549 2519 2528 2538 2549 MxSgAt= 90 MxSgA2= 90. 1 Closed 1 1 1 -3639.42330298786 -3639.95721949264 -0.533916504779 -3641.58092827840 -1.623708785761 -3641.61292703621 -0.031998757808 -3641.76141509645 -0.148488060244 -3641.77081834953 -0.009403253078 -3641.77282615234 -0.002007802816 -3641.77292627619 -0.000100123847 -3641.77294203467 -0.000015758478 -3641.77294387074 -0.000001836068 -3641.77294408552 -0.000000214781 -3641.77294416311 -0.000000077593 -3641.77294402994 0.000000133166 -3641.77294398319 0.000000046753 -3641.77294398279 0.000000000395 -3641.77294397940 0.000000003396 -3641.77294397984 -0.000000000440 -3641.77294398933 -0.000000009486 -3641.77294398872 0.000000000600 -3641.77294398919 -0.000000000460 -3641.77294399841 -0.000000009224 -3641.77294399881 -0.000000000400 -3641.77294400458 -0.000000005773 -3641.77294400267 0.000000001910 -3641.77294400572 -0.000000003045 -3641.77294400705 -0.000000001337 -3641.77294401366 -0.000000006605 -3641.77294401365 0.000000000011 -3641.77294401375 -0.000000000100 -3641.77294400842 0.000000005333 -3641.77294401190 -0.000000003489 -3641.77294401864 -0.000000006738 -3641.77294401008 0.000000008566 -3641.77294400927 0.000000000809 -3641.77294401044 -0.000000001170 -3641.77294400034 0.000000010095 -3641.77294401791 -0.000000017571 -3641.77294402328 -0.000000005364 -3641.77294398722 0.000000036056 -3641.77294399005 -0.000000002830 -3641.77294399 40 3.628864776492e+03 -2.219355004171e+04 8.122330237972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1058279343 LenY= 1050575943 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT492539.900S Mon Aug 26 21:34:09 2024 -24.67941 -24.67901 -24.67539 -24.67371 -19.07156 -14.39885 -14.39833 -14.31014 -10.31857 -10.31795 -10.24654 -10.24084 -10.23064 -10.22982 -10.22960 -10.22678 -10.21127 -10.20843 -10.19875 -10.19729 -10.19567 -10.19498 -10.19098 -10.18914 -10.18846 -10.18652 -10.18353 -10.18212 -10.18167 -10.17873 -10.17868 -10.17802 -10.17614 -10.16746 -10.16702 -10.16564 -10.16450 -10.16366 -10.16315 -10.16312 -10.16296 -10.15997 -10.15216 -4.28199 -2.77857 -2.77372 -2.77210 -1.23999 -1.23432 -1.18190 -1.17855 -1.06506 -1.00020 -0.96126 -0.90999 -0.88430 -0.86661 -0.82750 -0.82523 -0.81335 -0.80270 -0.79700 -0.79411 -0.76399 -0.75036 -0.74251 -0.73716 -0.73476 -0.73064 -0.69516 -0.69401 -0.69092 -0.69015 -0.68759 -0.67103 -0.65354 -0.65052 -0.64514 -0.64279 -0.61117 -0.60460 -0.59407 -0.59332 -0.58885 -0.58619 -0.56129 -0.55309 -0.55060 -0.54557 -0.53965 -0.53501 -0.52809 -0.52617 -0.51998 -0.50660 -0.50387 -0.50338 -0.49818 -0.48774 -0.47777 -0.47181 -0.46536 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0.84017 0.84098 0.84435 0.84496 0.84601 0.84992 0.85146 0.85305 0.85466 0.85533 0.85690 0.85807 0.86021 0.86117 0.86405 0.86611 0.86715 0.86988 0.87180 0.87230 0.87490 0.87512 0.87792 0.88056 0.88252 0.88341 0.88530 0.88745 0.88835 0.89160 0.89241 0.89324 0.89385 0.89518 0.90001 0.90078 0.90171 0.90290 0.90635 0.90806 0.90962 0.91020 0.91167 0.91468 0.91837 0.92066 0.92192 0.92381 0.92505 0.92659 0.93109 0.93295 0.93635 0.93738 0.93810 0.93959 0.94124 0.94295 0.94503 0.94645 0.95011 0.95161 0.95536 0.95671 0.95782 0.96063 0.96169 0.96367 0.96670 0.96825 0.97100 0.97224 0.97396 0.97792 0.97876 0.98003 0.98271 0.98422 0.98742 0.98825 0.99086 0.99327 0.99367 0.99838 0.99897 1.00261 1.00564 1.00679 1.01048 1.01170 1.01269 1.01412 1.01704 1.01971 1.02126 1.02294 1.02466 1.02898 1.03089 1.03382 1.03433 1.03599 1.03777 1.03939 1.04069 1.04335 1.04649 1.04790 1.05089 1.05222 1.05430 1.05725 1.05871 1.05962 1.06138 1.06234 1.06718 1.06917 1.07114 1.07290 1.07652 1.07969 1.08088 1.08506 1.08628 1.08970 1.09240 1.09314 1.09617 1.09882 1.10161 1.10478 1.10568 1.10766 1.11024 1.11277 1.11752 1.12061 1.12160 1.12547 1.12706 1.12805 1.13291 1.13352 1.13539 1.13800 1.13981 1.14233 1.14624 1.14656 1.14871 1.14990 1.15223 1.15580 1.15808 1.16351 1.16670 1.16813 1.17276 1.17537 1.17823 1.18022 1.18255 1.18413 1.18570 1.18897 1.19374 1.19609 1.19990 1.20268 1.20673 1.20767 1.20925 1.21034 1.21258 1.21477 1.21826 1.22076 1.22177 1.22422 1.22541 1.22756 1.22853 1.23453 1.23674 1.23804 1.24076 1.24400 1.24566 1.24799 1.25040 1.25269 1.25477 1.25507 1.25814 1.26144 1.26270 1.26505 1.26634 1.26857 1.27121 1.27335 1.27707 1.27809 1.28073 1.28120 1.28611 1.28973 1.29162 1.29372 1.29423 1.29461 1.29774 1.29976 1.30092 1.30588 1.30695 1.30937 1.31264 1.31447 1.31510 1.31878 1.32120 1.32349 1.32541 1.32678 1.32982 1.32995 1.33290 1.33580 1.33650 1.34072 1.34190 1.34448 1.34832 1.35016 1.35175 1.35408 1.35762 1.36120 1.36213 1.36267 1.36617 1.36726 1.36967 1.37380 1.37543 1.37696 1.37844 1.38122 1.38278 1.38649 1.38987 1.39082 1.39271 1.39501 1.39643 1.40093 1.40197 1.40299 1.40636 1.40793 1.40894 1.41102 1.41742 1.41838 1.42064 1.42255 1.42558 1.42785 1.42821 1.43092 1.43169 1.43384 1.43563 1.43919 1.44066 1.44140 1.44499 1.44674 1.44916 1.45149 1.45555 1.45646 1.45918 1.46059 1.46155 1.46266 1.46686 1.46771 1.46903 1.47093 1.47420 1.47734 1.47902 1.48002 1.48395 1.48663 1.48716 1.48840 1.49388 1.49639 1.49803 1.50029 1.50348 1.50499 1.50823 1.51104 1.51368 1.51401 1.51534 1.51852 1.52092 1.52567 1.52690 1.53006 1.53075 1.53311 1.53548 1.53729 1.53837 1.54294 1.54578 1.54733 1.54898 1.55401 1.55680 1.55885 1.56047 1.56187 1.56379 1.56684 1.56944 1.57559 1.57660 1.57908 1.58306 1.58579 1.58636 1.58991 1.59140 1.59263 1.59678 1.60175 1.60194 1.60352 1.60612 1.60911 1.61080 1.61584 1.61895 1.62217 1.62345 1.62615 1.63137 1.63397 1.63636 1.63829 1.63855 1.64125 1.64168 1.64724 1.64889 1.65211 1.65433 1.65689 1.66242 1.66352 1.66497 1.67086 1.67239 1.67619 1.67974 1.68033 1.68299 1.68614 1.68837 1.69047 1.69253 1.69722 1.69904 1.70364 1.70552 1.70955 1.70987 1.71248 1.71626 1.71833 1.71968 1.72284 1.72395 1.72797 1.73142 1.73166 1.73570 1.73836 1.73876 1.74346 1.74748 1.74894 1.75290 1.75562 1.75590 1.76087 1.76159 1.76657 1.76801 1.76966 1.77589 1.77920 1.78080 1.78343 1.78543 1.78848 1.79045 1.79589 1.79621 1.79862 1.80062 1.80370 1.80616 1.80697 1.81244 1.81366 1.81772 1.82218 1.82464 1.82520 1.82786 1.82879 1.83094 1.83340 1.83698 1.83922 1.84444 1.84568 1.85036 1.85228 1.85650 1.85686 1.86050 1.86294 1.86593 1.86911 1.87117 1.87460 1.87963 1.88186 1.88323 1.88498 1.89455 1.89793 1.90002 1.90252 1.90645 1.90844 1.91267 1.91404 1.91712 1.91850 1.92366 1.92846 1.93070 1.93148 1.93570 1.93936 1.94273 1.94673 1.94865 1.95369 1.95504 1.96215 1.96425 1.96832 1.96991 1.97568 1.98211 1.98788 1.99204 1.99461 1.99994 2.00169 2.00865 2.01015 2.01330 2.01837 2.02516 2.02822 2.02979 2.03599 2.04031 2.04644 2.05007 2.05181 2.05604 2.06186 2.06687 2.06813 2.07345 2.07785 2.08082 2.08481 2.08843 2.09495 2.09709 2.09845 2.10771 2.11139 2.11771 2.12030 2.12257 2.12620 2.12813 2.13508 2.14120 2.14432 2.14865 2.15174 2.15458 2.16001 2.16431 2.16867 2.17471 2.17523 2.17872 2.18423 2.18729 2.19027 2.19433 2.19869 2.20310 2.20594 2.21046 2.21174 2.21386 2.21955 2.22226 2.23181 2.23481 2.23851 2.24437 2.24633 2.25642 2.25979 2.26218 2.26560 2.27043 2.27151 2.27779 2.28111 2.28355 2.28772 2.29460 2.30221 2.30951 2.31214 2.31833 2.32157 2.32275 2.32481 2.32814 2.33009 2.33403 2.33598 2.34208 2.34374 2.35024 2.35335 2.36203 2.36570 2.36990 2.37150 2.37564 2.37808 2.38159 2.38537 2.38745 2.39546 2.40410 2.40535 2.40865 2.41196 2.41720 2.41772 2.42443 2.42757 2.43182 2.43520 2.43856 2.44312 2.44768 2.45149 2.45965 2.46053 2.46907 2.47376 2.47785 2.48015 2.48085 2.49032 2.49803 2.50084 2.50302 2.51102 2.51489 2.51648 2.52453 2.52957 2.53428 2.53989 2.54593 2.54822 2.55797 2.56216 2.56735 2.57019 2.57225 2.57715 2.59129 2.59376 2.60740 2.61537 2.61838 2.62021 2.62438 2.63096 2.63436 2.64073 2.64574 2.65039 2.65443 2.66089 2.66490 2.66820 2.67530 2.67902 2.68113 2.68297 2.68730 2.69022 2.69867 2.70024 2.70712 2.71396 2.71918 2.72163 2.73078 2.73452 2.73561 2.74197 2.74962 2.75097 2.75573 2.75952 2.76492 2.76611 2.77146 2.78345 2.78493 2.78834 2.79230 2.79881 2.80030 2.80773 2.80995 2.81734 2.81872 2.82216 2.82428 2.83044 2.83426 2.83526 2.83628 2.83820 2.84362 2.84752 2.84908 2.85341 2.85562 2.85877 2.86146 2.86491 2.86908 2.87173 2.87433 2.87988 2.88231 2.88490 2.89146 2.89171 2.89410 2.89855 2.90134 2.90368 2.90591 2.90879 2.91022 2.91503 2.91683 2.92153 2.92702 2.92964 2.93259 2.93714 2.93988 2.94334 2.94694 2.94850 2.95319 2.95508 2.95918 2.96325 2.96504 2.97283 2.97729 2.98134 2.98357 2.98846 2.99021 2.99149 2.99772 3.00099 3.00287 3.00911 3.01113 3.01567 3.01647 3.02084 3.02274 3.02668 3.02988 3.03544 3.03644 3.03804 3.04451 3.04567 3.04828 3.05093 3.05444 3.05612 3.05810 3.06065 3.06754 3.06844 3.07639 3.07968 3.08360 3.08465 3.09134 3.09323 3.09532 3.09625 3.10082 3.10390 3.10768 3.11092 3.11593 3.11742 3.12012 3.12311 3.12490 3.12857 3.13126 3.13221 3.13704 3.14254 3.14443 3.14746 3.14998 3.15331 3.15572 3.15830 3.15998 3.16065 3.16626 3.16691 3.16989 3.17123 3.17198 3.17842 3.18056 3.18089 3.18365 3.18488 3.18856 3.19367 3.19736 3.19929 3.20072 3.20344 3.20533 3.20681 3.21076 3.21145 3.21350 3.21666 3.21717 3.22201 3.22253 3.22755 3.23123 3.23212 3.23377 3.23643 3.23956 3.24186 3.24387 3.24672 3.25032 3.25127 3.25454 3.25792 3.25830 3.26109 3.26434 3.26652 3.26812 3.27187 3.27476 3.27626 3.27875 3.27974 3.28554 3.28690 3.29179 3.29316 3.29428 3.29729 3.29852 3.30584 3.30698 3.31163 3.31421 3.31668 3.32186 3.32302 3.32549 3.32712 3.33089 3.33138 3.33625 3.33791 3.34088 3.34252 3.34305 3.34662 3.34945 3.35134 3.35320 3.35403 3.35874 3.36109 3.36425 3.36740 3.36945 3.37044 3.37184 3.37556 3.37784 3.37950 3.38411 3.38530 3.39023 3.39313 3.39733 3.39858 3.40331 3.40507 3.40623 3.40866 3.41209 3.41682 3.41973 3.42253 3.42401 3.42794 3.43183 3.43274 3.43433 3.43871 3.44142 3.44235 3.44533 3.44647 3.44883 3.45136 3.45231 3.45519 3.45805 3.45953 3.46193 3.46338 3.46725 3.46950 3.47303 3.47659 3.47959 3.48071 3.48540 3.48697 3.48944 3.49205 3.49478 3.49593 3.49900 3.49971 3.50181 3.50403 3.50780 3.50931 3.51191 3.51544 3.51973 3.52007 3.52292 3.52649 3.52909 3.53085 3.53241 3.53660 3.53997 3.54233 3.54459 3.54513 3.54874 3.55252 3.55628 3.55744 3.55945 3.56234 3.56259 3.56463 3.56679 3.56824 3.56886 3.57339 3.57733 3.57801 3.57876 3.58226 3.58484 3.58793 3.58919 3.59262 3.59436 3.59808 3.60126 3.60165 3.60651 3.60815 3.60844 3.61489 3.61873 3.61992 3.62301 3.62329 3.62452 3.62708 3.63045 3.63472 3.63596 3.63832 3.63993 3.64193 3.64811 3.65024 3.65117 3.65463 3.65538 3.65876 3.66177 3.66347 3.66617 3.66792 3.67160 3.67487 3.67584 3.67968 3.68058 3.68240 3.68388 3.68674 3.69089 3.69223 3.69667 3.69771 3.70449 3.70693 3.70968 3.71019 3.71284 3.71590 3.71945 3.72107 3.72495 3.72864 3.73006 3.73095 3.73861 3.73959 3.74435 3.74735 3.75247 3.75317 3.75784 3.76058 3.76385 3.76690 3.76876 3.77955 3.78188 3.78222 3.78706 3.78830 3.79637 3.79861 3.80036 3.80762 3.80907 3.81458 3.81684 3.81786 3.82010 3.82344 3.82693 3.82797 3.83104 3.83782 3.84097 3.84317 3.84526 3.84834 3.85271 3.85579 3.85886 3.86177 3.86490 3.86828 3.87068 3.87765 3.88217 3.88461 3.88968 3.89123 3.89440 3.89685 3.89747 3.89942 3.90156 3.90570 3.90864 3.91115 3.91774 3.92200 3.92327 3.92426 3.93117 3.93238 3.93459 3.93977 3.94410 3.94716 3.95009 3.95502 3.95663 3.95924 3.96260 3.97170 3.97245 3.97376 3.97997 3.98025 3.98576 3.99019 3.99247 3.99354 3.99754 4.00049 4.00469 4.00842 4.00906 4.01310 4.01880 4.02372 4.02740 4.02969 4.03348 4.03529 4.04120 4.04589 4.04707 4.05004 4.05221 4.05732 4.06103 4.06485 4.07093 4.07501 4.08213 4.08511 4.08665 4.08855 4.09383 4.09608 4.09862 4.10054 4.10286 4.10827 4.10867 4.11191 4.11491 4.11754 4.11770 4.12040 4.12355 4.12674 4.12915 4.13137 4.13253 4.13546 4.13741 4.14004 4.14435 4.14881 4.14979 4.15032 4.15635 4.16107 4.16210 4.16429 4.16863 4.17085 4.17572 4.17671 4.18329 4.18587 4.18947 4.19035 4.19233 4.19989 4.20416 4.20478 4.20520 4.21043 4.21851 4.22161 4.22272 4.22689 4.22990 4.23309 4.23395 4.23753 4.24222 4.24442 4.24703 4.24812 4.25047 4.25459 4.25628 4.25831 4.26153 4.26233 4.26302 4.26587 4.27253 4.27456 4.27948 4.28003 4.28123 4.28356 4.28616 4.28864 4.29005 4.29290 4.29360 4.29420 4.29714 4.30012 4.30535 4.30673 4.30885 4.30998 4.31152 4.31283 4.31748 4.31994 4.32256 4.32537 4.32740 4.33076 4.33330 4.33415 4.33885 4.34371 4.34409 4.34713 4.34783 4.35118 4.35225 4.35425 4.36255 4.36363 4.36586 4.36899 4.37394 4.37689 4.37941 4.38281 4.38375 4.38678 4.38997 4.39420 4.39566 4.39886 4.39961 4.40656 4.41032 4.41695 4.41952 4.42287 4.42507 4.42901 4.43388 4.43541 4.43809 4.44044 4.44241 4.44588 4.44962 4.45292 4.45607 4.45936 4.46332 4.46829 4.47034 4.47340 4.47454 4.47749 4.48079 4.48175 4.48555 4.48610 4.49246 4.49880 4.50086 4.50312 4.50556 4.51206 4.51576 4.51698 4.52038 4.52487 4.52732 4.52816 4.52986 4.53396 4.54007 4.54154 4.54479 4.54946 4.55035 4.55619 4.56081 4.56445 4.56854 4.57315 4.57605 4.58167 4.58335 4.58858 4.59486 4.59556 4.60235 4.60885 4.61723 4.61970 4.62324 4.62995 4.63442 4.63779 4.64193 4.64716 4.64818 4.65330 4.65557 4.66004 4.66110 4.66411 4.66955 4.67366 4.67883 4.68169 4.68931 4.69090 4.69954 4.70062 4.70489 4.70644 4.70819 4.71722 4.72193 4.72434 4.72894 4.73393 4.73625 4.73892 4.74257 4.74432 4.74655 4.75213 4.75293 4.75706 4.76173 4.76621 4.76754 4.77012 4.77317 4.77878 4.78141 4.78992 4.79169 4.79900 4.80177 4.80507 4.80905 4.81444 4.81585 4.81616 4.81950 4.82686 4.83105 4.83424 4.83550 4.83787 4.83917 4.84576 4.84987 4.85415 4.85985 4.86030 4.86400 4.86945 4.87687 4.88410 4.88598 4.89161 4.89651 4.89880 4.90122 4.90614 4.91159 4.91351 4.92282 4.92579 4.93135 4.93154 4.93347 4.93642 4.94158 4.94321 4.95380 4.95590 4.96142 4.96447 4.96827 4.97208 4.97345 4.98061 4.98383 4.99127 4.99452 4.99908 5.01086 5.01425 5.01926 5.02214 5.02501 5.02797 5.03596 5.03806 5.04137 5.04612 5.05097 5.05619 5.06348 5.07348 5.07520 5.08154 5.08389 5.08934 5.09827 5.10040 5.10707 5.11177 5.11955 5.12554 5.13384 5.13864 5.14323 5.14456 5.14963 5.15222 5.15412 5.16177 5.16317 5.16538 5.16641 5.17111 5.17745 5.19507 5.19884 5.20973 5.21143 5.21817 5.22562 5.22822 5.23770 5.24166 5.24478 5.24750 5.25256 5.25517 5.25847 5.26929 5.27279 5.28358 5.28870 5.29342 5.30281 5.30788 5.31033 5.31715 5.31843 5.32436 5.32483 5.32839 5.33477 5.33889 5.34233 5.34778 5.35608 5.36668 5.36877 5.37172 5.38542 5.38802 5.38905 5.39007 5.39487 5.39984 5.40176 5.40385 5.40759 5.41036 5.41769 5.41971 5.42280 5.42779 5.43056 5.43446 5.43669 5.43878 5.44393 5.44870 5.45029 5.45280 5.45480 5.45735 5.46118 5.46330 5.46810 5.47467 5.47767 5.48368 5.48777 5.49481 5.50196 5.50616 5.51412 5.51880 5.52684 5.53000 5.53605 5.53889 5.54682 5.55045 5.55224 5.56014 5.57403 5.57557 5.57907 5.58371 5.58727 5.59130 5.59366 5.59925 5.60344 5.60705 5.61085 5.61708 5.61877 5.63329 5.63398 5.64436 5.65002 5.65141 5.65596 5.66072 5.66635 5.67152 5.68708 5.69106 5.69289 5.69736 5.70877 5.71238 5.71376 5.72306 5.73122 5.73291 5.73444 5.73556 5.74121 5.74311 5.74503 5.75023 5.75406 5.75756 5.76180 5.76246 5.76753 5.77437 5.77603 5.77871 5.78293 5.78901 5.79088 5.79463 5.79810 5.80019 5.81544 5.82008 5.82635 5.83377 5.83871 5.84589 5.84995 5.85654 5.86350 5.86807 5.87015 5.88471 5.88877 5.91531 5.92372 5.93225 5.94591 5.96078 5.96645 5.96970 5.98618 5.99213 5.99851 6.00696 6.01178 6.01562 6.02864 6.04020 6.04451 6.04820 6.05335 6.05965 6.07491 6.08364 6.09296 6.14410 6.20683 6.22792 6.33228 6.35123 6.35452 6.39283 6.43805 6.54287 6.55135 6.55653 6.60021 6.74618 6.77439 6.84152 6.88038 6.89210 6.89404 6.90186 6.91489 6.92090 6.92502 6.94203 6.96506 6.97137 6.99351 6.99874 7.05044 7.05359 7.10207 7.11361 7.15389 7.19875 7.22452 7.22636 7.33685 7.34536 7.35817 7.39683 7.41490 7.41687 7.42384 7.48411 7.50095 7.60574 7.63783 8.56505 8.58532 8.59996 8.63174 8.66022 8.67190 8.70591 8.73790 8.80509 8.81278 8.85386 8.91949 8.99800 9.01071 9.12807 9.14457 9.29982 9.35686 9.40760 9.47475 12.97776 12.97899 12.97914 12.97974 12.98081 12.98161 12.98794 12.99345 13.02257 13.17733 13.20538 13.20873 13.21516 13.27213 13.31560 13.49816 23.18767 23.24629 23.25442 23.26302 23.30401 23.33024 23.34490 23.36298 23.38533 23.39316 23.42492 23.45227 23.50204 23.53967 23.54442 23.55310 23.57159 23.58355 23.62760 23.66988 23.73344 23.76296 23.80558 23.86732 23.88354 23.88417 23.89669 23.90345 23.96149 23.97247 23.98633 23.99562 24.01159 24.11634 24.12631 32.71907 33.45971 33.65055 44.65225 57.69080 57.84035 57.88009 57.95228 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 H H C N 0.140308 0.430192 0.363562 1.423071 0.032883 0.919854 -0.096914 -0.006025 -0.147041 -0.002545 -0.683176 0.247194 -1.313651 0.213841 0.216261 0.206172 -0.245760 -0.005803 -0.249099 0.094676 -0.262545 0.006725 0.208670 1.403709 0.011804 -0.847244 0.245084 0.169783 -0.151818 -1.312756 0.193822 0.225347 0.213795 -0.478564 0.212723 -0.293166 -0.036245 -0.138429 0.063593 -0.237163 -0.043055 0.125720 1.344891 0.030531 -1.273803 0.231866 0.224185 0.181251 -0.904068 0.177061 0.208405 -0.138739 1.420039 0.100967 -1.333399 0.206728 0.208166 0.225294 -0.882644 -0.217935 0.184553 0.221039 -0.865588 -0.152863 0.164193 0.242889 -0.740914 -0.148009 -0.823272 0.160307 0.019469 0.229942 0.082176 0.190306 0.281944 0.007884 -0.047710 1.014289 0.494666 0.544925 -0.367964 -0.373749 -0.371803 -0.367040 0.166427 0.231439 0.020747 0.035791 -0.214754 -0.445910 -0.00000 12.0726 7.2562 7.6584 16.0328 -239.5296 -307.3713 -211.4614 2.6188 64.0547 -6.6158 13.2578 -54.5839 41.3260 2.6188 64.0547 -6.6158 -1587.2252 748.0979 -3321.8535 -545.7597 147.7565 -1105.5670 -217.8454 93.4939 -1298.8322 43.3752 -19292.5997 -13116.6882 -40178.2873 2141.7717 -8366.4608 2045.9724 1766.5679 -7037.5633 1170.5654 -5342.4352 -9658.7084 -9367.8414 457.3822 -2904.0943 1053.4821 GINC-G8NODEAG1 ROOT 26-Aug-2024 0 Title 0 1 Version=ES64L-G16RevB.01 HF=-3641.772944 RMSD=6.737e-11 Dipole=4.7497093,2.8548088,3.0130379 Quadrupole=9.8568635,-40.581762,30.7248985,1.9470081,47.6231011,-4.9187079 PG=C01 [X(C35H46Cu1F4N3O1)] 0 2.263399 -1.014894 4.289912 0 3.492032 0.833273 6.230144 0 4.587783 -1.00274 6.149734 0 3.36107 -3.264226 7.489652 0 3.293488 -2.206673 7.747259 0 3.506959 -0.379086 5.621225 0 4.546568 0.966253 7.121074 0 4.700004 1.861618 7.696696 0 5.237599 -0.196569 7.072695 0 6.117888 -0.523134 7.597159 0 5.003049 -2.327797 5.765472 0 4.429944 -3.42554 6.420318 0 3.702341 -4.024632 8.777637 0 2.952054 -3.820445 9.54532 0 4.677106 -3.726133 9.170253 0 3.721675 -5.104779 8.618286 0 4.834258 -4.696532 6.010386 0 4.406582 -5.571109 6.483075 0 5.759475 -4.856289 4.989176 0 6.052936 -5.852224 4.680149 0 6.295878 -3.748642 4.346693 0 6.997396 -3.892431 3.535345 0 5.925349 -2.456298 4.717458 0 6.441928 -1.249734 3.948144 0 6.206836 -0.352996 4.522972 0 5.709364 -1.133718 2.601812 0 5.915108 -2.001041 1.970044 0 6.029421 -0.23804 2.064176 0 4.628108 -1.077833 2.745757 0 7.962434 -1.272779 3.750952 0 8.27906 -2.101335 3.113968 0 8.486549 -1.364024 4.705002 0 8.292354 -0.348689 3.270202 0 2.499206 1.839219 5.950952 0 2.691787 2.67711 4.845051 0 1.694829 3.616192 4.572425 0 1.806686 4.280651 3.725072 0 0.559066 3.70128 5.363747 0 -0.212432 4.424323 5.130121 0 0.389887 2.84722 6.445744 0 -0.521044 2.906503 7.025131 0 1.357477 1.895936 6.765219 0 1.129367 0.903139 7.89517 0 2.092419 0.465403 8.161622 0 0.565793 1.556409 9.162704 0 1.185528 2.393425 9.491908 0 0.528494 0.824601 9.972964 0 -0.450118 1.927342 9.014195 0 0.219248 -0.239747 7.414952 0 -0.767063 0.140551 7.139587 0 0.088277 -0.983326 8.20462 0 0.641537 -0.743632 6.543413 0 3.901362 2.558178 3.930512 0 4.592992 1.837344 4.367839 0 4.655635 3.887352 3.795569 0 4.043654 4.653232 3.314069 0 5.552982 3.751833 3.187085 0 4.963683 4.26988 4.771244 0 3.48364 2.013327 2.55634 0 2.987067 1.045065 2.653087 0 4.355533 1.881794 1.9121 0 2.793938 2.695826 2.054357 0 1.990963 -3.689385 6.938924 0 1.737287 -3.128704 6.036543 0 1.207539 -3.516419 7.68045 0 1.982494 -4.749238 6.675669 0 0.861964 -1.526292 2.835347 0 0.557382 -2.081788 3.719519 0 1.242295 -4.257831 2.594377 0 1.790196 -1.772042 2.329348 0 0.076139 -0.295278 2.431635 0 0.743126 0.444414 1.977054 0 -0.662081 -0.548 1.66585 0 -0.653901 0.348404 3.612667 0 -1.252948 -0.40838 4.12534 0 0.067504 0.730269 4.339564 0 -1.575752 1.494708 3.162855 0 0.404403 -3.513513 2.053237 0 -1.039204 -3.639469 2.563518 0 0.618888 -3.222141 0.561821 0 -1.865268 -2.5888 2.246096 0 -1.624689 -4.759714 2.01036 0 0.338555 -4.356866 -0.172784 0 -0.189173 -2.235819 0.052316 0 -0.995251 2.277481 2.666532 0 -2.309905 1.128489 2.440134 0 -1.037447 -3.768223 3.647473 0 1.66043 -2.957871 0.372238 0 -2.293213 2.102149 4.275704 0 -2.836324 2.570337 5.176982