Gaussian 16 26-Aug-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen scf=(conver=7) scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 543.9326999999996 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;67,84,71,74,77,83;79,80,78,69;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);;(1,2);/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;3.3,4.1;/rA:93nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHOCHHHHHHHHH/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;s83;s84;s84;s84;s79;s79;s79;s80;s80;s80;/rC:2.2702,-1.0706,4.3163;3.4815,.8278,6.2204;4.6258,-.9779,6.1297;3.4784,-3.2705,7.4911;3.3739,-2.2132,7.7377;3.5198,-.3865,5.615;4.5453,.9928,7.0949;4.6827,1.8941,7.6653;5.2669,-.1509,7.0401;6.1635,-.4515,7.5523;5.0732,-2.2924,5.7451;4.5378,-3.4034,6.4087;3.8699,-4.0019,8.7819;3.1232,-3.8202,9.5589;4.838,-3.6616,9.1572;3.9296,-5.0821,8.6326;4.9723,-4.6638,5.9968;4.571,-5.5484,6.4738;5.8907,-4.8007,4.9664;6.2062,-5.7891,4.6548;6.391,-3.6803,4.3168;7.0871,-3.8069,3.4978;5.989,-2.398,4.6888;6.4654,-1.179,3.913;6.2159,-.2885,4.4914;5.7134,-1.0804,2.576;5.9307,-1.9429,1.9416;6.006,-.1776,2.0344;4.6331,-1.0501,2.7329;7.9837,-1.1641,3.6979;8.3132,-1.9831,3.0551;8.521,-1.2449,4.6456;8.2855,-.2312,3.2157;2.4556,1.8044,5.9582;2.6056,2.6495,4.8517;1.5762,3.5576,4.5952;1.6518,4.2217,3.7435;.4513,3.6072,5.4036;-.3464,4.3033,5.1779;.3269,2.75,6.4882;-.5743,2.7806,7.0849;1.3255,1.8263,6.7903;1.1444,.8235,7.92;2.1247,.4164,8.1721;.5798,1.4545,9.1984;1.1779,2.3093,9.5224;.5767,.7187,10.0059;-.4495,1.7943,9.067;.2655,-.3474,7.4495;-.7343,.0008,7.1803;.1661,-1.0945,8.2405;.6931,-.8386,6.5738;3.8046,2.5678,3.9194;4.5269,1.8736,4.3502;4.5106,3.9215,3.7672;3.8664,4.6632,3.29;5.4041,3.8135,3.1477;4.8181,4.32,4.7367;3.3854,2.0004,2.555;2.9366,1.0109,2.6646;4.2493,1.9076,1.8933;2.6541,2.6482,2.0661;2.1186,-3.7563,6.967;1.8287,-3.2256,6.0585;1.3402,-3.601,7.7179;2.1455,-4.8197,6.7206;.8253,-1.654,2.8744;.5739,-2.0287,3.8704;1.0114,-4.2661,2.8199;1.8203,-1.8584,2.4741;.1024,-.4005,2.4059;.7992,.2989,1.9324;-.6194,-.6678,1.6219;-.655,.3235,3.5241;-1.3427,-.3749,4.01;.0477,.6606,4.292;-1.4411,1.5194,3.0262;.2761,-3.4224,2.2143;-1.2198,-3.4158,2.5721;.504,-3.2568,.7022;-.7584,2.2688,2.5969;-2.1388,1.2174,2.2303;-2.1652,2.0895,4.1114;-2.8746,3.2537,3.7435;-3.3706,3.6336,4.6377;-2.2078,4.0347,3.3505;-3.6391,3.0439,2.982;-1.7624,-2.5496,2.1835;-1.3378,-3.4581,3.6563;-1.6821,-4.317,2.1531;.0112,-2.3787,.2759;1.5749,-3.2038,.4972;.1123,-4.1439,.1912;/R:/0/N:13,63,26,30,45,49,55,59,84,71,74,19,38,17,21,40,36,67,9,7,77,4,24,43,53,12,23,42,35,11,34,6,1,3,2,83;79,80,78,69/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(19,20)(22,23,24,25)(26,27,28,29)(30,31)(34,35);(1,2)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3;3.3,4.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3239856.1.iqtc12.q/Gau-1591181.inp" -scrdir="/scratch/3239856.1.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 91 92 93 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 1 1 16 12 1 1 1 1 1 1 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 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 -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= 2417 RedAO= T EigKep= 1.03D-06 NBF= 2417 NBsUse= 2384 1.00D-06 EigRej= 9.52D-07 NBFU= 2384 (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 81 82 85 86 87 88 89 90 91 92 93 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 84 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 83 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 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 93 93 93 1.00e+00 60 T Grimme-D3 -0.1427884188 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.9326999999996 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;67,84,71,74,77,83;79,80,78,69;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);;(1,2);/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;3.3,4.1;/rA:93nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHOCHHHHHHHHH/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;s83;s84;s84;s84;s79;s79;s79;s80;s80;s80;/rC:2.2702,-1.0706,4.3163;3.4815,.8278,6.2204;4.6258,-.9779,6.1297;3.4784,-3.2705,7.4911;3.3739,-2.2132,7.7377;3.5198,-.3865,5.615;4.5453,.9928,7.0949;4.6827,1.8941,7.6653;5.2669,-.1509,7.0401;6.1635,-.4515,7.5523;5.0732,-2.2924,5.7451;4.5378,-3.4034,6.4087;3.8699,-4.0019,8.7819;3.1232,-3.8202,9.5589;4.838,-3.6615,9.1572;3.9296,-5.0821,8.6326;4.9723,-4.6638,5.9968;4.571,-5.5484,6.4738;5.8907,-4.8007,4.9664;6.2062,-5.7891,4.6548;6.391,-3.6803,4.3168;7.0871,-3.8069,3.4978;5.989,-2.398,4.6888;6.4655,-1.179,3.913;6.2159,-.2885,4.4914;5.7135,-1.0804,2.576;5.9307,-1.9429,1.9416;6.006,-.1776,2.0344;4.6331,-1.0501,2.7329;7.9837,-1.1641,3.6979;8.3132,-1.9831,3.0551;8.521,-1.2449,4.6456;8.2855,-.2312,3.2157;2.4556,1.8044,5.9582;2.6057,2.6495,4.8517;1.5762,3.5576,4.5952;1.6518,4.2217,3.7435;.4513,3.6072,5.4036;-.3464,4.3033,5.1779;.3269,2.75,6.4882;-.5743,2.7806,7.0849;1.3255,1.8263,6.7903;1.1444,.8235,7.92;2.1247,.4165,8.1721;.5799,1.4545,9.1984;1.1779,2.3093,9.5224;.5767,.7187,10.0059;-.4495,1.7943,9.067;.2655,-.3474,7.4495;-.7343,.0008,7.1803;.1661,-1.0946,8.2405;.6931,-.8386,6.5738;3.8046,2.5678,3.9194;4.5269,1.8736,4.3502;4.5106,3.9215,3.7672;3.8664,4.6632,3.29;5.4041,3.8135,3.1477;4.8181,4.32,4.7367;3.3854,2.0004,2.555;2.9366,1.0109,2.6647;4.2493,1.9076,1.8933;2.6541,2.6482,2.0661;2.1186,-3.7563,6.967;1.8287,-3.2255,6.0585;1.3402,-3.601,7.7179;2.1455,-4.8197,6.7206;.8253,-1.654,2.8743;.5739,-2.0287,3.8704;1.0114,-4.2661,2.8199;1.8203,-1.8584,2.4741;.1024,-.4005,2.4059;.7992,.2989,1.9324;-.6194,-.6678,1.6219;-.655,.3235,3.5241;-1.3427,-.3748,4.01;.0477,.6606,4.292;-1.4411,1.5194,3.0262;.2761,-3.4224,2.2143;-1.2198,-3.4158,2.5721;.504,-3.2568,.7022;-.7584,2.2688,2.5969;-2.1388,1.2174,2.2303;-2.1652,2.0895,4.1114;-2.8746,3.2537,3.7435;-3.3706,3.6336,4.6377;-2.2078,4.0347,3.3505;-3.6391,3.0439,2.982;-1.7624,-2.5496,2.1835;-1.3378,-3.4581,3.6563;-1.6821,-4.317,2.1531;.0112,-2.3787,.2759;1.5749,-3.2038,.4972;.1123,-4.1439,.1912;/R:/0/N:13,63,26,30,45,49,55,59,84,71,74,19,38,17,21,40,36,67,9,7,77,4,24,43,53,12,23,42,35,11,34,6,1,3,2,83;79,80,78,69/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(19,20)(22,23,24,25)(26,27,28,29)(30,31)(34,35);(1,2)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3;3.3,4.1 0.1037874 0.0721153 0.0634803 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= 2510 2493 2499 2505 2510 MxSgAt= 93 MxSgA2= 93. 1 Closed 1 1 1 -3264.48471756062 -3264.04440170850 0.440315852118 -3265.94352078503 -1.899119076535 -3266.86759232479 -0.924071539757 -3266.90095869148 -0.033366366693 -3266.91547702047 -0.014518328988 -3266.91745527658 -0.001978256108 -3266.91777079141 -0.000315514826 -3266.91778484723 -0.000014055824 -3266.91778886233 -0.000004015097 -3266.91778937635 -0.000000514021 -3266.91778951267 -0.000000136322 -3266.91778950027 0.000000012404 -3266.91778945136 0.000000048913 -3266.91778945762 -0.000000006263 -3266.91778945644 0.000000001179 -3266.91778946077 -0.000000004335 -3266.91778945594 0.000000004829 -3266.91778945635 -0.000000000406 -3266.91778945488 0.000000001473 -3266.91778944343 0.000000011451 -3266.91778944886 -0.000000005437 -3266.91778945111 -0.000000002248 -3266.91778945030 0.000000000809 -3266.91778945873 -0.000000008424 -3266.91778945862 0.000000000104 -3266.91778945766 0.000000000964 -3266.91778945547 0.000000002190 -3266.91778945327 0.000000002197 -3266.91778944752 0.000000005750 -3266.91778945182 -0.000000004302 -3266.91778944945 0.000000002376 -3266.91778944429 0.000000005157 -3266.91778944110 0.000000003191 -3266.91778944928 -0.000000008176 -3266.91778944370 0.000000005575 -3266.91778944806 -0.000000004360 -3266.91778945071 -0.000000002648 -3266.91778945 38 3.255216184739e+03 -1.957420054682e+04 7.114280264738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1058884855 LenY= 1051483735 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. PT420648.900S Mon Aug 26 20:16:44 2024 -19.12327 -18.99998 -14.39457 -14.39380 -10.23671 -10.22678 -10.22593 -10.22548 -10.22176 -10.20638 -10.20434 -10.19489 -10.19406 -10.19374 -10.19082 -10.18975 -10.18733 -10.18539 -10.18485 -10.18070 -10.18067 -10.17829 -10.17679 -10.17624 -10.17389 -10.17288 -10.16487 -10.16257 -10.16226 -10.16209 -10.15941 -10.15931 -10.15835 -10.15310 -10.15191 -10.15120 -10.13327 -10.12109 -10.12100 -4.27520 -2.77184 -2.76718 -2.76525 -1.06063 -1.02655 -0.95685 -0.92294 -0.88009 -0.86224 -0.82406 -0.82020 -0.79877 -0.79306 -0.78945 -0.78454 -0.75989 -0.73829 -0.73384 -0.72969 -0.72371 -0.69954 -0.69045 -0.68698 -0.68677 -0.68135 -0.66689 -0.65892 -0.65290 -0.64643 -0.64163 -0.63781 -0.60717 -0.60393 -0.60026 -0.58926 -0.58279 -0.57294 -0.55732 -0.54972 -0.54562 -0.52218 -0.51585 -0.49917 -0.49475 -0.48279 -0.47855 -0.47478 -0.47353 -0.46791 -0.46138 -0.45639 -0.45517 -0.45086 -0.44725 -0.44639 -0.44272 -0.43990 -0.43923 -0.43750 -0.43389 -0.42927 -0.42347 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0.86980 0.87154 0.87339 0.87521 0.87606 0.87942 0.88065 0.88274 0.88328 0.88482 0.88745 0.88780 0.88966 0.89158 0.89428 0.89553 0.89731 0.89841 0.90062 0.90224 0.90481 0.90788 0.91122 0.91434 0.91566 0.91743 0.91866 0.92079 0.92246 0.92469 0.92641 0.92787 0.93060 0.93386 0.93931 0.94060 0.94086 0.94400 0.94628 0.94671 0.94918 0.95116 0.95361 0.95621 0.95764 0.96129 0.96196 0.96492 0.96644 0.96994 0.97347 0.97508 0.97776 0.97898 0.98295 0.98458 0.98533 0.98593 0.98999 0.99154 0.99473 0.99578 0.99890 1.00000 1.00177 1.00705 1.00838 1.01011 1.01586 1.01753 1.01883 1.01924 1.02293 1.02471 1.02723 1.02921 1.03227 1.03303 1.03647 1.04092 1.04174 1.04404 1.04530 1.05004 1.05244 1.05404 1.05768 1.05838 1.05955 1.06237 1.06325 1.06498 1.06876 1.07074 1.07342 1.07445 1.07619 1.07888 1.08032 1.08384 1.08456 1.08745 1.08925 1.09294 1.09634 1.09846 1.10158 1.10302 1.10445 1.10926 1.11110 1.11256 1.11635 1.11942 1.12277 1.12535 1.12667 1.13105 1.13194 1.13532 1.13636 1.13779 1.13988 1.14030 1.14489 1.14806 1.15280 1.15450 1.16018 1.16074 1.16256 1.16590 1.16774 1.16896 1.17140 1.17281 1.17404 1.17553 1.18135 1.18553 1.18705 1.18864 1.18975 1.19398 1.19812 1.20047 1.20471 1.20638 1.20796 1.21090 1.21651 1.21843 1.21915 1.22152 1.22322 1.22422 1.22924 1.22981 1.23161 1.23217 1.23537 1.23766 1.24157 1.24397 1.24745 1.24824 1.25104 1.25206 1.25739 1.25899 1.25986 1.26414 1.26624 1.26762 1.27090 1.27360 1.27580 1.27771 1.28112 1.28224 1.28401 1.28714 1.28759 1.29069 1.29180 1.29460 1.29715 1.29927 1.30107 1.30200 1.30466 1.30575 1.30859 1.31379 1.31482 1.31697 1.31884 1.32203 1.32389 1.32496 1.32740 1.33112 1.33233 1.33542 1.33692 1.33939 1.34163 1.34436 1.34888 1.35051 1.35165 1.35344 1.35639 1.35850 1.35880 1.36090 1.36167 1.36322 1.36672 1.36969 1.37073 1.37182 1.37645 1.37939 1.38155 1.38231 1.38360 1.38501 1.38978 1.39460 1.39539 1.39721 1.39953 1.40127 1.40332 1.40487 1.40676 1.41086 1.41178 1.41473 1.41611 1.41721 1.41907 1.42035 1.42547 1.42698 1.42971 1.43232 1.43269 1.43582 1.43734 1.44019 1.44114 1.44323 1.44421 1.44499 1.44779 1.44959 1.45626 1.45722 1.46030 1.46226 1.46392 1.46490 1.46715 1.46907 1.47258 1.47330 1.47581 1.48018 1.48238 1.48305 1.48546 1.48848 1.49047 1.49233 1.49400 1.49514 1.50074 1.50217 1.50528 1.50703 1.51077 1.51276 1.51625 1.51693 1.51957 1.52083 1.52230 1.52350 1.52527 1.52685 1.52929 1.53305 1.53528 1.53566 1.53990 1.54162 1.54488 1.54631 1.54717 1.54975 1.55319 1.55549 1.55643 1.56004 1.56176 1.56224 1.56511 1.57067 1.57468 1.57739 1.58058 1.58263 1.58324 1.58708 1.59090 1.59341 1.59516 1.59874 1.59906 1.60157 1.60394 1.60488 1.61045 1.61261 1.61490 1.61610 1.61903 1.62041 1.62636 1.63008 1.63296 1.63424 1.63493 1.63688 1.63802 1.64136 1.64460 1.64847 1.64913 1.65097 1.65390 1.65646 1.65974 1.66342 1.66465 1.67003 1.67288 1.67380 1.67783 1.68028 1.68199 1.68372 1.68741 1.69113 1.69274 1.69622 1.69722 1.70053 1.70145 1.70327 1.70686 1.70936 1.71106 1.71580 1.71850 1.71929 1.72339 1.72462 1.72770 1.72998 1.73306 1.73715 1.74004 1.74318 1.74423 1.74775 1.74875 1.75185 1.75400 1.75750 1.76033 1.76495 1.76657 1.76981 1.77177 1.77443 1.78002 1.78155 1.78337 1.78516 1.79065 1.79186 1.79348 1.79728 1.79878 1.80320 1.80521 1.80545 1.80795 1.81081 1.81198 1.81623 1.82280 1.82439 1.82817 1.83114 1.83124 1.83666 1.83851 1.84199 1.84566 1.84587 1.84799 1.85215 1.85525 1.85588 1.85772 1.86137 1.86589 1.86914 1.87704 1.87800 1.88025 1.88354 1.88479 1.88697 1.88937 1.89308 1.89491 1.89867 1.89941 1.90405 1.90671 1.91086 1.91492 1.91635 1.91907 1.92181 1.92525 1.92572 1.93242 1.93415 1.93588 1.93925 1.94275 1.95256 1.95422 1.95567 1.95970 1.96168 1.96871 1.97348 1.97623 1.97783 1.98200 1.99102 1.99173 1.99651 2.00084 2.00380 2.00675 2.01654 2.02202 2.02540 2.02716 2.02904 2.03491 2.03696 2.04167 2.04253 2.04661 2.05678 2.06012 2.06323 2.06847 2.06976 2.07636 2.08018 2.08714 2.09215 2.09256 2.09752 2.10227 2.10784 2.10839 2.11390 2.11693 2.11982 2.12236 2.12376 2.13033 2.13639 2.13726 2.13953 2.14689 2.14983 2.15876 2.16319 2.16691 2.16752 2.17346 2.17812 2.18087 2.18538 2.19059 2.19191 2.19724 2.20183 2.20790 2.20928 2.21331 2.21895 2.22033 2.22361 2.22848 2.23707 2.24192 2.25004 2.25351 2.25467 2.26187 2.26559 2.26783 2.27078 2.27920 2.28039 2.28782 2.28858 2.29338 2.30274 2.30673 2.30758 2.31750 2.32045 2.32324 2.32656 2.32756 2.33286 2.33604 2.33806 2.34723 2.34979 2.35124 2.35488 2.36002 2.36327 2.37135 2.37746 2.38013 2.38214 2.38802 2.39481 2.39761 2.39839 2.40171 2.41017 2.41499 2.41956 2.42287 2.42527 2.42934 2.43397 2.43657 2.44431 2.44495 2.45658 2.46392 2.46524 2.46768 2.47280 2.47635 2.48392 2.49004 2.49358 2.50579 2.50683 2.51040 2.51428 2.51909 2.52659 2.53211 2.54002 2.54527 2.55643 2.55905 2.57130 2.57877 2.58038 2.58682 2.59072 2.60327 2.60800 2.61780 2.61876 2.61974 2.62759 2.63392 2.64234 2.64673 2.65230 2.65536 2.66138 2.66961 2.67447 2.67837 2.68556 2.68955 2.69114 2.69318 2.70165 2.70346 2.70895 2.71791 2.72466 2.73585 2.74056 2.74316 2.74914 2.75613 2.76243 2.76440 2.76819 2.77252 2.77853 2.78079 2.79035 2.79442 2.79809 2.80128 2.80363 2.80827 2.81938 2.82277 2.82511 2.82580 2.83252 2.83448 2.84121 2.84309 2.84723 2.85128 2.85477 2.85767 2.85852 2.86294 2.86867 2.87012 2.87413 2.87564 2.87671 2.88019 2.88146 2.88521 2.88834 2.89056 2.89768 2.89924 2.90116 2.90203 2.90454 2.90739 2.91039 2.91272 2.91683 2.92049 2.92287 2.92602 2.93020 2.93511 2.93581 2.94146 2.94380 2.94711 2.94887 2.95230 2.95380 2.95852 2.96202 2.96420 2.96589 2.97256 2.97689 2.98066 2.98678 2.98910 2.99079 2.99414 2.99754 2.99950 3.00251 3.00458 3.00588 3.01197 3.01448 3.01753 3.02090 3.02569 3.02870 3.03336 3.03441 3.03599 3.04248 3.04741 3.04890 3.05204 3.05419 3.05590 3.05737 3.06549 3.06624 3.06920 3.07124 3.07697 3.07967 3.08388 3.08595 3.08971 3.09371 3.09900 3.10083 3.10296 3.10634 3.10926 3.11048 3.11328 3.11545 3.11909 3.11986 3.12188 3.12824 3.13120 3.13337 3.13399 3.13487 3.13929 3.14334 3.14404 3.14754 3.15119 3.15330 3.15656 3.15951 3.16018 3.16442 3.16597 3.16689 3.16919 3.17175 3.17339 3.17742 3.18056 3.18226 3.18342 3.18665 3.18810 3.18969 3.19382 3.19736 3.19950 3.20139 3.20508 3.20858 3.20937 3.21145 3.21417 3.21618 3.22035 3.22241 3.22406 3.22612 3.22887 3.22987 3.23073 3.23446 3.23497 3.23946 3.24121 3.24544 3.25020 3.25218 3.25412 3.25646 3.25673 3.26008 3.26175 3.26604 3.26789 3.26922 3.27048 3.27461 3.27869 3.28247 3.28396 3.28673 3.28813 3.29348 3.29629 3.29775 3.29967 3.30274 3.30557 3.30741 3.31189 3.31487 3.31658 3.31715 3.32301 3.32545 3.32929 3.32963 3.33285 3.33736 3.34016 3.34242 3.34650 3.34943 3.35180 3.35363 3.35682 3.35736 3.36118 3.36387 3.36617 3.36895 3.37307 3.37472 3.37676 3.37957 3.38119 3.38218 3.38751 3.38776 3.39272 3.39684 3.39865 3.40366 3.40580 3.40590 3.40854 3.41129 3.41557 3.41858 3.42069 3.42313 3.42546 3.42778 3.43055 3.43506 3.43614 3.44037 3.44208 3.44255 3.44664 3.44926 3.45146 3.45367 3.45864 3.45990 3.46244 3.46405 3.46607 3.46955 3.47033 3.47240 3.47680 3.47861 3.48218 3.48397 3.48771 3.49011 3.49272 3.49450 3.49646 3.49879 3.49983 3.50267 3.50474 3.50621 3.50925 3.51335 3.51526 3.51849 3.52020 3.52117 3.52564 3.52666 3.52925 3.53035 3.53161 3.53434 3.53695 3.54166 3.54362 3.54442 3.54516 3.54900 3.55073 3.55346 3.55914 3.56059 3.56217 3.56364 3.56539 3.56785 3.57104 3.57430 3.57501 3.57809 3.58048 3.58351 3.58461 3.58644 3.58769 3.58962 3.59184 3.59504 3.59725 3.59929 3.60068 3.60506 3.60565 3.60682 3.60997 3.61041 3.61565 3.61797 3.62217 3.62504 3.62614 3.62692 3.63035 3.63299 3.63623 3.63887 3.64278 3.64557 3.64753 3.64951 3.65030 3.65376 3.65500 3.65968 3.66176 3.66325 3.66578 3.66862 3.67182 3.67375 3.67594 3.67733 3.68343 3.68433 3.68677 3.68878 3.69191 3.69369 3.69804 3.69963 3.69978 3.70257 3.70621 3.70979 3.71150 3.71549 3.71693 3.71955 3.72146 3.72754 3.73035 3.73161 3.73539 3.73993 3.74226 3.74495 3.74713 3.75172 3.75509 3.75711 3.76066 3.76334 3.76876 3.77029 3.77552 3.77871 3.78553 3.78643 3.78861 3.79208 3.79446 3.80145 3.80220 3.80564 3.80709 3.81272 3.81638 3.81740 3.81829 3.82202 3.82548 3.82787 3.82997 3.83384 3.84004 3.84495 3.84742 3.84844 3.85343 3.85468 3.85593 3.86030 3.86738 3.86785 3.86918 3.87218 3.87723 3.87955 3.88371 3.88693 3.88951 3.89322 3.89557 3.89684 3.90125 3.90342 3.90661 3.91010 3.91285 3.91810 3.92444 3.92695 3.92907 3.93177 3.93432 3.93642 3.93825 3.94744 3.94927 3.95091 3.95285 3.95660 3.96169 3.96560 3.96889 3.97089 3.97467 3.98174 3.98435 3.98874 3.98947 3.99676 4.00042 4.00374 4.00824 4.00994 4.01101 4.01564 4.02271 4.02481 4.02842 4.03372 4.03516 4.03965 4.04253 4.04948 4.05229 4.05402 4.05705 4.06124 4.06436 4.06555 4.07245 4.07640 4.07812 4.08099 4.08978 4.09132 4.09272 4.09559 4.09869 4.10196 4.10348 4.10742 4.11147 4.11506 4.11647 4.12043 4.12359 4.12394 4.12836 4.13170 4.13399 4.13625 4.13842 4.14054 4.14182 4.14627 4.14882 4.15153 4.15268 4.15536 4.15667 4.15982 4.16576 4.17020 4.17231 4.17538 4.17711 4.18077 4.18216 4.18419 4.19192 4.19321 4.19430 4.19746 4.20055 4.20370 4.20601 4.20764 4.21010 4.21242 4.21831 4.22176 4.22681 4.22758 4.23135 4.23421 4.23743 4.24049 4.24417 4.24538 4.24722 4.24896 4.25156 4.25484 4.25582 4.25880 4.26145 4.26237 4.26539 4.26898 4.27152 4.27421 4.27521 4.27964 4.28124 4.28489 4.28670 4.28927 4.28993 4.29302 4.29425 4.29611 4.29762 4.29870 4.30110 4.30290 4.30580 4.30922 4.31048 4.31366 4.31471 4.31898 4.31976 4.32107 4.32378 4.32630 4.32978 4.33197 4.33346 4.33511 4.33629 4.33980 4.34209 4.34485 4.34941 4.35000 4.35210 4.35411 4.35810 4.36040 4.36451 4.36735 4.36861 4.36927 4.37393 4.37630 4.37848 4.38028 4.38365 4.39042 4.39252 4.39613 4.39733 4.40012 4.40285 4.40647 4.40941 4.41302 4.41378 4.41849 4.42122 4.42160 4.42960 4.43185 4.43432 4.43946 4.44407 4.44474 4.44778 4.44871 4.45266 4.45649 4.46254 4.46523 4.46655 4.46886 4.47112 4.47331 4.47798 4.47959 4.48544 4.48955 4.49200 4.49450 4.49469 4.49987 4.50391 4.50618 4.51224 4.51743 4.51987 4.52065 4.52467 4.52749 4.53267 4.53510 4.53761 4.53940 4.54135 4.54414 4.54851 4.55171 4.55641 4.55994 4.56584 4.56820 4.57225 4.58019 4.58354 4.59082 4.59274 4.59646 4.59817 4.60363 4.61174 4.62143 4.62601 4.62718 4.62962 4.63216 4.63684 4.64442 4.64861 4.65269 4.65415 4.65624 4.65929 4.66192 4.66635 4.66669 4.67174 4.67345 4.67923 4.68236 4.68763 4.69108 4.69479 4.69935 4.70248 4.70286 4.70500 4.71198 4.71439 4.72205 4.72413 4.72934 4.73543 4.74040 4.74344 4.74415 4.74969 4.75093 4.75284 4.75550 4.75945 4.76292 4.76513 4.76634 4.76887 4.77336 4.77628 4.78122 4.78490 4.78888 4.79250 4.79289 4.79783 4.80429 4.80754 4.80844 4.81124 4.81613 4.82136 4.82591 4.83024 4.83128 4.83501 4.83782 4.83972 4.84546 4.84592 4.84664 4.85089 4.85683 4.86090 4.86755 4.87053 4.87909 4.88527 4.88821 4.89630 4.89865 4.90052 4.90414 4.90856 4.91455 4.91657 4.91995 4.92795 4.92999 4.93299 4.93677 4.93926 4.94429 4.94697 4.94888 4.95167 4.95632 4.96308 4.96731 4.97039 4.97250 4.97697 4.98190 4.98623 4.99141 4.99388 4.99943 5.00293 5.01490 5.01837 5.02354 5.02797 5.03128 5.03171 5.03533 5.03979 5.04298 5.05088 5.05410 5.05725 5.06186 5.06811 5.07449 5.07654 5.08447 5.08957 5.09472 5.09869 5.10113 5.11475 5.11750 5.12328 5.12750 5.13540 5.14091 5.14482 5.14795 5.14821 5.15420 5.15876 5.16187 5.16231 5.16694 5.17127 5.17246 5.17718 5.18851 5.19527 5.20128 5.20548 5.21395 5.22015 5.22364 5.22857 5.22976 5.23881 5.24429 5.24740 5.24930 5.25088 5.25795 5.26057 5.26600 5.27250 5.27306 5.28183 5.29471 5.29885 5.31057 5.31439 5.32158 5.32542 5.32765 5.32929 5.33153 5.33875 5.34253 5.34966 5.35339 5.36037 5.36280 5.36556 5.37164 5.37363 5.37729 5.38742 5.39016 5.39155 5.39318 5.39488 5.39988 5.40592 5.40665 5.40884 5.41040 5.41641 5.42120 5.42510 5.42914 5.43052 5.43449 5.43840 5.43994 5.44423 5.44762 5.45020 5.45357 5.45414 5.45775 5.46074 5.46201 5.46341 5.46645 5.46872 5.47140 5.48043 5.48178 5.48718 5.48951 5.49517 5.49643 5.50549 5.51257 5.51607 5.52248 5.53158 5.53375 5.54082 5.54479 5.54695 5.55078 5.55260 5.56083 5.56575 5.56716 5.57777 5.58106 5.58303 5.58702 5.59150 5.59663 5.59796 5.60742 5.60905 5.61830 5.62334 5.62941 5.63849 5.65082 5.65275 5.65508 5.65673 5.66206 5.66271 5.66681 5.67238 5.67982 5.69551 5.69716 5.70401 5.70471 5.71255 5.71491 5.71776 5.72007 5.72641 5.73067 5.73179 5.73873 5.74154 5.74401 5.74810 5.75128 5.75376 5.75846 5.76192 5.76380 5.76656 5.77088 5.77515 5.77595 5.78144 5.78798 5.79074 5.79317 5.79838 5.80232 5.80352 5.81146 5.82369 5.82520 5.83084 5.84171 5.84618 5.85156 5.85865 5.86096 5.86683 5.87139 5.87327 5.87731 5.89012 5.90224 5.91291 5.91921 5.92653 5.93027 5.94654 5.95347 5.96809 5.97177 5.97557 5.98976 5.99867 6.00514 6.01022 6.02093 6.02529 6.03211 6.04104 6.04892 6.05555 6.05833 6.07935 6.08329 6.09727 6.12388 6.14923 6.22945 6.26442 6.28933 6.35958 6.38798 6.39720 6.42973 6.47998 6.54711 6.54977 6.55633 6.56279 6.60334 6.82711 6.83928 6.85705 7.00141 7.04259 7.06228 7.18857 7.22376 7.39718 7.58908 7.59859 12.98425 12.98482 12.98634 12.98710 12.98748 12.98945 12.99305 12.99908 13.02857 13.18312 13.20954 13.22274 13.22846 13.27365 13.32151 13.50383 23.25688 23.26849 23.30569 23.33465 23.35088 23.36783 23.39078 23.39902 23.42313 23.43861 23.46621 23.50287 23.54839 23.55355 23.57144 23.59215 23.62429 23.67539 23.73686 23.76148 23.83734 23.85685 23.86925 23.88062 23.88563 23.90087 23.90613 23.96252 23.97595 23.99225 23.99733 24.00724 24.05761 24.12156 24.13356 33.46351 33.65499 44.66634 44.69824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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 H H O C H H H H H H H H H 0.223210 0.427974 0.375034 1.425916 0.051636 0.978026 -0.094712 -0.017439 -0.135712 0.003128 -0.715934 0.266830 -1.317032 0.214509 0.213061 0.207757 -0.237894 -0.017206 -0.229417 0.092214 -0.272377 -0.003056 0.228613 1.405815 0.000808 -0.866114 0.240726 0.167297 -0.127870 -1.312891 0.192429 0.225642 0.214975 -0.449688 0.264860 -0.361133 -0.040033 -0.001395 -0.009579 -0.193237 -0.083903 0.139055 1.359062 0.010931 -1.289457 0.238989 0.225420 0.175697 -0.927414 0.183534 0.206326 -0.131150 1.424518 0.089899 -1.344866 0.207444 0.208661 0.227542 -0.884615 -0.189732 0.183881 0.210872 -0.891415 -0.117373 0.153128 0.232102 -0.654817 -0.306388 -0.923422 0.171823 0.050973 0.157243 0.192893 0.362238 0.173098 -0.084380 -0.455823 1.740334 -0.974411 -1.025653 0.123968 0.268010 -0.428967 -0.438433 0.124037 0.194109 0.179835 0.156201 0.065360 0.230380 0.154173 0.077423 0.235316 -0.00000 6.5122 10.1452 6.2516 13.5800 -214.6509 -285.1905 -194.4507 0.3870 42.8092 23.3251 16.7798 -53.7598 36.9800 0.3870 42.8092 23.3251 -1685.2554 565.4148 -3236.2740 -638.0025 116.2084 -1033.9472 -348.3915 169.7846 -1300.7292 -9.9828 -19431.2238 -11654.1461 -39524.5005 2299.7244 -8899.4839 2330.4096 2070.1781 -7966.4051 1751.1065 -4988.9039 -9331.7361 -9081.9827 643.4613 -3255.2690 805.0281 GINC-G4NODEAG2 ROOT 26-Aug-2024 0 Title 0 1 Version=ES64L-G16RevB.01 HF=-3266.9177895 RMSD=3.735e-08 Dipole=2.5621138,3.991417,2.4595866 Quadrupole=12.4753578,-39.9690639,27.4937061,0.2877049,31.827604,17.3416728 PG=C01 [X(C35H53Cu1N2O2)] 0 2.270248 -1.070609 4.316279 0 3.481454 0.82778 6.220404 0 4.625762 -0.977904 6.129694 0 3.478436 -3.270538 7.491102 0 3.373943 -2.21318 7.737661 0 3.519753 -0.386498 5.615015 0 4.545336 0.992805 7.094886 0 4.6827 1.894089 7.665273 0 5.26688 -0.150872 7.040092 0 6.163462 -0.451456 7.552347 0 5.07323 -2.292392 5.745089 0 4.537759 -3.403426 6.408723 0 3.869896 -4.001892 8.781944 0 3.12318 -3.820177 9.558878 0 4.838025 -3.661546 9.15716 0 3.929614 -5.082123 8.632633 0 4.972325 -4.663767 5.996759 0 4.571001 -5.548384 6.473809 0 5.890725 -4.800681 4.966421 0 6.206159 -5.789087 4.654794 0 6.391041 -3.680329 4.316793 0 7.087105 -3.806882 3.497842 0 5.988986 -2.397987 4.688767 0 6.465453 -1.179004 3.912981 0 6.215889 -0.288489 4.491414 0 5.713451 -1.080408 2.576023 0 5.930691 -1.942923 1.941605 0 6.006026 -0.177563 2.034412 0 4.633124 -1.05012 2.73287 0 7.983662 -1.164138 3.69791 0 8.313211 -1.983141 3.055143 0 8.520993 -1.244907 4.64561 0 8.285471 -0.231173 3.215652 0 2.455646 1.804413 5.958176 0 2.605652 2.64949 4.851653 0 1.576198 3.557637 4.595162 0 1.651835 4.221682 3.743491 0 0.451306 3.607155 5.403604 0 -0.346396 4.303309 5.177875 0 0.326943 2.749984 6.488185 0 -0.574335 2.780573 7.084934 0 1.325512 1.826284 6.790323 0 1.144407 0.823487 7.919992 0 2.124727 0.416454 8.172082 0 0.579854 1.454511 9.19838 0 1.17791 2.309254 9.52243 0 0.576696 0.71871 10.005917 0 -0.449467 1.794292 9.066986 0 0.265506 -0.347384 7.449513 0 -0.734282 0.00079 7.180323 0 0.166066 -1.094555 8.240466 0 0.693108 -0.838628 6.573839 0 3.804628 2.567771 3.919411 0 4.526927 1.873569 4.35017 0 4.510589 3.921456 3.767243 0 3.866443 4.663248 3.28997 0 5.404123 3.813511 3.147669 0 4.818141 4.319957 4.736748 0 3.385394 2.000436 2.55503 0 2.936583 1.010925 2.664653 0 4.249302 1.907587 1.893323 0 2.654096 2.648186 2.066137 0 2.118608 -3.756302 6.96701 0 1.828666 -3.225548 6.05848 0 1.340209 -3.601044 7.717861 0 2.145466 -4.819748 6.720584 0 0.825264 -1.654024 2.874349 0 0.573887 -2.028741 3.870414 0 1.011399 -4.266061 2.819874 0 1.820257 -1.858433 2.474113 0 0.102372 -0.400477 2.405937 0 0.799162 0.298861 1.932424 0 -0.619411 -0.66777 1.621904 0 -0.655008 0.323517 3.524132 0 -1.342656 -0.374848 4.009958 0 0.047667 0.660591 4.291992 0 -1.441108 1.519393 3.026228 0 0.276074 -3.422368 2.214272 0 -1.219837 -3.415777 2.572059 0 0.504034 -3.256841 0.702229 0 -0.75842 2.26876 2.596906 0 -2.138772 1.217404 2.230328 0 -2.165188 2.089497 4.111368 0 -2.874623 3.253689 3.7435 0 -3.370566 3.633645 4.637747 0 -2.207817 4.03475 3.350475 0 -3.639137 3.04394 2.98201 0 -1.76235 -2.54961 2.18347 0 -1.337756 -3.45806 3.65626 0 -1.682056 -4.316984 2.15308 0 0.011211 -2.378701 0.275867 0 1.574935 -3.203803 0.497199 0 0.112307 -4.14393 0.191171