Gaussian 16 29-Aug-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 561.9280999999996 0 1 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,89,90,91;79,80,78,69;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(6,7);(1,2);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;1.3,6.1,7.1;3.3,4.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHHHHHHHNO1O1/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;s79;s79;s79;s80;s80;s80;s77;s89;s89;/rC:2.1982,-1.0169,4.3194;3.4735,.8657,6.1994;4.5269,-.9971,6.1646;3.281,-3.1865,7.6041;3.2462,-2.1212,7.8343;3.4513,-.3675,5.6325;4.5492,1.0065,7.0639;4.7339,1.918,7.6039;5.2122,-.1731,7.0454;6.0954,-.5007,7.5642;4.9096,-2.3435,5.8198;4.3307,-3.4059,6.5259;3.6144,-3.9214,8.9087;2.8789,-3.6747,9.6783;4.6017,-3.641,9.2829;3.6008,-5.0057,8.7794;4.7046,-4.6979,6.1555;4.2719,-5.5472,6.6683;5.6038,-4.9116,5.1209;5.8697,-5.9232,4.8393;6.1457,-3.8385,4.4279;6.8215,-4.0244,3.6035;5.8089,-2.5269,4.7605;6.3369,-1.3599,3.9401;6.1272,-.438,4.4845;5.5918,-1.2794,2.5984;5.7698,-2.1721,1.9954;5.9225,-.4083,2.0272;4.5132,-1.2054,2.7479;7.8548,-1.4206,3.7297;8.148,-2.2782,3.1205;8.3874,-1.4875,4.6813;8.1979,-.5215,3.2119;2.501,1.8849,5.8981;2.6685,2.643,4.732;1.6872,3.5928,4.4402;1.7792,4.1962,3.5461;.5925,3.7673,5.2727;-.1678,4.4956,5.0224;.4508,2.996,6.4199;-.4234,3.1324,7.0408;1.4028,2.0362,6.7602;1.2178,1.1361,7.9735;2.2046,.7957,8.2924;.5815,1.8535,9.1693;1.1173,2.7714,9.4216;.6,1.2009,10.0451;-.4629,2.1105,8.9819;.4013,-.1105,7.591;-.6066,.1704,7.2809;.3216,-.7898,8.4433;.869,-.6547,6.7689;3.8449,2.4491,3.7875;4.4895,1.6714,4.1971;4.6892,3.7255,3.6674;4.1178,4.5454,3.2263;5.5584,3.5464,3.0299;5.0485,4.0568,4.6445;3.3685,1.9639,2.4109;2.7859,1.0442,2.4989;4.22,1.7589,1.7587;2.7419,2.7113,1.9187;1.8936,-3.5884,7.0797;1.6441,-3.0422,6.1673;1.1224,-3.3785,7.8243;1.8574,-4.6541,6.8431;.8034,-1.6197,2.8122;.7546,-2.3161,3.6533;2.0928,-3.725,1.9153;1.7788,-1.3124,2.4238;-.3476,-.6493,2.65;-.1403,.0071,1.7994;-1.2488,-1.2147,2.3801;-.6841,.2129,3.8792;-.8364,-.4294,4.747;.1503,.8806,4.1108;-1.9436,1.0384,3.6423;.9853,-3.1889,1.6019;-.2902,-3.9753,1.9389;.8942,-2.5021,.2303;-1.8358,1.7459,2.8248;-2.8078,.3962,3.4664;-1.208,-3.3878,1.8493;-.2178,-4.38,2.95;-.3669,-4.8228,1.2481;-.0163,-1.9109,.101;1.7647,-1.8615,.077;.9101,-3.275,-.5468;-2.3099,1.8613,4.853;-2.471,3.0661,4.705;-2.4264,1.2751,5.9219;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,77,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2,89,90,91;79,80,78,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34)(36,37);(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,36.1,37.1;3.3,4.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3241414.1.iqtc12.q/Gau-1132248.inp" -scrdir="/scratch/3241414.1.iqtc12.q/" mem=8GB nprocshared=16 #p b3lyp/gen scf=(conver=6) 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=6,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 16 1 12 1 1 12 1 1 12 12 12 12 1 1 1 1 1 1 1 1 14 16 16 62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 2 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2406 RedAO= T EigKep= 1.01D-06 NBF= 2406 NBsUse= 2373 1.00D-06 EigRej= 9.62D-07 NBFU= 2373 (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 83 84 85 86 87 88 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 67 71 74 77 78 79 80 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 2 3 89 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 69 90 91 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 91 91 91 1.00e+00 60 T Grimme-D3 -0.1441440310 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 0 561.9280999999996 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,89,90,91;79,80,78,69;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(6,7);(1,2);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;1.3,6.1,7.1;3.3,4.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHHHHHHHNO1O1/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;s79;s79;s79;s80;s80;s80;s77;s89;s89;/rC:2.1982,-1.0169,4.3195;3.4735,.8657,6.1994;4.5269,-.9971,6.1646;3.281,-3.1865,7.6041;3.2462,-2.1212,7.8343;3.4513,-.3675,5.6325;4.5492,1.0065,7.0639;4.7339,1.918,7.6039;5.2122,-.1731,7.0454;6.0954,-.5007,7.5642;4.9096,-2.3435,5.8198;4.3307,-3.4059,6.5259;3.6144,-3.9214,8.9087;2.8789,-3.6747,9.6783;4.6017,-3.641,9.2829;3.6008,-5.0057,8.7794;4.7046,-4.6979,6.1555;4.2719,-5.5472,6.6683;5.6038,-4.9116,5.1209;5.8697,-5.9232,4.8393;6.1458,-3.8385,4.4279;6.8215,-4.0244,3.6034;5.8089,-2.5269,4.7605;6.3369,-1.3599,3.9401;6.1272,-.438,4.4845;5.5918,-1.2794,2.5984;5.7698,-2.1722,1.9954;5.9225,-.4083,2.0272;4.5132,-1.2054,2.7479;7.8548,-1.4206,3.7297;8.148,-2.2782,3.1205;8.3874,-1.4876,4.6813;8.1979,-.5215,3.2119;2.5009,1.8849,5.8981;2.6685,2.643,4.732;1.6872,3.5928,4.4402;1.7792,4.1962,3.5461;.5925,3.7673,5.2727;-.1678,4.4956,5.0224;.4508,2.996,6.4199;-.4234,3.1324,7.0408;1.4028,2.0362,6.7601;1.2178,1.1361,7.9735;2.2046,.7958,8.2924;.5815,1.8535,9.1693;1.1173,2.7714,9.4216;.6,1.2009,10.0451;-.4629,2.1105,8.9819;.4013,-.1106,7.591;-.6066,.1704,7.2809;.3216,-.7898,8.4433;.869,-.6547,6.7689;3.8449,2.4491,3.7875;4.4895,1.6714,4.1971;4.6892,3.7255,3.6674;4.1178,4.5454,3.2263;5.5584,3.5464,3.0299;5.0485,4.0568,4.6445;3.3685,1.9639,2.4109;2.7859,1.0442,2.4989;4.22,1.7589,1.7587;2.7419,2.7113,1.9187;1.8936,-3.5883,7.0797;1.6441,-3.0422,6.1673;1.1224,-3.3785,7.8243;1.8574,-4.6541,6.8431;.8034,-1.6197,2.8122;.7546,-2.3161,3.6533;2.0928,-3.725,1.9153;1.7788,-1.3124,2.4238;-.3476,-.6493,2.65;-.1402,.0071,1.7994;-1.2488,-1.2147,2.3801;-.6841,.2129,3.8792;-.8364,-.4294,4.747;.1503,.8806,4.1108;-1.9436,1.0384,3.6423;.9853,-3.1889,1.6019;-.2902,-3.9753,1.9389;.8942,-2.5021,.2303;-1.8358,1.7459,2.8248;-2.8078,.3962,3.4664;-1.2079,-3.3878,1.8493;-.2178,-4.38,2.95;-.3669,-4.8228,1.2481;-.0163,-1.9109,.101;1.7647,-1.8615,.077;.9101,-3.275,-.5468;-2.3099,1.8613,4.853;-2.471,3.0661,4.705;-2.4264,1.2751,5.9219;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,77,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2,89,90,91;79,80,78,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34)(36,37);(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,36.1,37.1;3.3,4.1 0.1017980 0.0691962 0.0625472 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= 2532 2488 2506 2518 2532 MxSgAt= 91 MxSgA2= 91. 1 Closed 1 1 1 -3354.43171329441 -3354.07664065725 0.355072637158 -3355.90841389664 -1.831773239390 -3356.90265698463 -0.994243087995 -3356.92864021325 -0.025983228616 -3356.94787531152 -0.019235098267 -3356.94986013085 -0.001984819337 -3356.95016076164 -0.000300630789 -3356.95018004980 -0.000019288160 -3356.95019056407 -0.000010514274 -3356.95019160748 -0.000001043409 -3356.95019181738 -0.000000209895 -3356.95019186949 -0.000000052109 -3356.95019161478 0.000000254709 -3356.95019147804 0.000000136735 -3356.95019154014 -0.000000062095 -3356.95019155640 -0.000000016264 -3356.95019156052 -0.000000004122 -3356.95019155756 0.000000002959 -3356.95019154926 0.000000008306 -3356.95019156479 -0.000000015531 -3356.95019156355 0.000000001233 -3356.95019156940 -0.000000005841 -3356.95019155908 0.000000010310 -3356.95019155986 -0.000000000775 -3356.95019156 25 3.344976453054e+03 -2.023230299133e+04 7.369681117208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1058971997 LenY= 1051614341 Requested convergence on RMS density matrix=1.00D-06 within 128 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT330911.500S Thu Aug 29 15:54:22 2024 -19.16626 -19.16495 -19.00701 -14.54908 -14.39520 -14.39425 -10.23767 -10.22708 -10.22655 -10.22633 -10.22608 -10.22143 -10.19972 -10.19576 -10.19489 -10.18999 -10.18957 -10.18712 -10.18552 -10.18335 -10.18229 -10.18053 -10.17882 -10.17640 -10.17616 -10.17596 -10.17296 -10.17237 -10.16545 -10.16461 -10.16241 -10.16117 -10.16050 -10.16012 -10.15767 -10.15765 -10.15413 -10.13955 -10.12616 -10.12587 -4.27804 -2.77465 -2.77011 -2.76817 -1.23197 -1.06106 -1.05979 -0.95718 -0.93043 -0.88024 -0.86218 -0.83267 -0.82408 -0.82001 -0.79891 -0.79292 -0.78958 -0.76430 -0.76001 -0.73830 -0.73423 -0.72937 -0.71185 -0.68989 -0.68731 -0.68481 -0.68339 -0.67190 -0.66689 -0.65806 -0.64725 -0.64101 -0.63754 -0.60721 -0.60376 -0.60040 -0.58951 -0.58931 -0.58244 -0.55729 -0.55015 -0.54559 -0.54511 -0.53392 -0.52343 -0.52143 -0.51553 -0.49881 -0.49390 -0.48258 -0.47978 -0.47412 -0.46798 -0.46121 -0.45677 -0.45145 -0.44686 -0.44456 -0.44298 -0.44163 -0.43909 -0.43796 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1.15368 1.15545 1.16047 1.16222 1.16407 1.16690 1.17153 1.17230 1.17404 1.17686 1.17805 1.17928 1.18123 1.18477 1.18715 1.19175 1.19334 1.19716 1.20011 1.20104 1.20291 1.20579 1.20743 1.20802 1.21009 1.21446 1.21715 1.22161 1.22349 1.22413 1.22649 1.22805 1.23323 1.23509 1.23575 1.24003 1.24244 1.24557 1.24738 1.24827 1.25053 1.25213 1.25668 1.25815 1.26095 1.26221 1.26681 1.26842 1.27058 1.27340 1.27601 1.27867 1.27889 1.28492 1.28584 1.28710 1.29014 1.29366 1.29761 1.29852 1.30066 1.30174 1.30390 1.30710 1.30839 1.31238 1.31405 1.31701 1.31893 1.32079 1.32198 1.32467 1.32622 1.32744 1.33106 1.33158 1.33366 1.33526 1.33990 1.34236 1.34295 1.34721 1.34907 1.35008 1.35341 1.35411 1.35624 1.35937 1.36183 1.36402 1.36488 1.36976 1.37325 1.37601 1.37848 1.38023 1.38144 1.38365 1.38570 1.38721 1.39027 1.39388 1.39411 1.40002 1.40098 1.40237 1.40613 1.40652 1.40711 1.40970 1.41302 1.41487 1.41564 1.42161 1.42297 1.42432 1.42663 1.42939 1.43093 1.43296 1.43768 1.43960 1.43966 1.44237 1.44510 1.44618 1.44835 1.45041 1.45226 1.45414 1.45594 1.46044 1.46253 1.46553 1.46680 1.46949 1.47016 1.47138 1.47334 1.47722 1.48022 1.48145 1.48392 1.48568 1.48649 1.48928 1.49025 1.49235 1.49374 1.49758 1.49997 1.50185 1.50453 1.50791 1.51090 1.51338 1.51565 1.51898 1.52164 1.52254 1.52461 1.52539 1.52941 1.52983 1.53452 1.53500 1.53781 1.54160 1.54294 1.54597 1.54968 1.55073 1.55298 1.55803 1.56039 1.56307 1.56482 1.56560 1.56689 1.56976 1.57055 1.57447 1.57820 1.58024 1.58224 1.58258 1.58615 1.58869 1.59355 1.59544 1.59788 1.60165 1.60351 1.60682 1.60898 1.61232 1.61394 1.61992 1.62141 1.62412 1.62639 1.62757 1.62967 1.63152 1.63295 1.63537 1.63843 1.63897 1.64253 1.64705 1.65189 1.65378 1.65564 1.65711 1.66012 1.66257 1.66722 1.66841 1.67407 1.67641 1.67878 1.68319 1.68444 1.68607 1.68886 1.69314 1.69523 1.69601 1.69912 1.70284 1.70356 1.70683 1.70755 1.70905 1.71090 1.71472 1.71807 1.72077 1.72154 1.72345 1.72700 1.73184 1.73325 1.73812 1.73924 1.74330 1.74672 1.74910 1.75035 1.75392 1.75694 1.76194 1.76462 1.76927 1.77143 1.77184 1.77265 1.77727 1.77969 1.78169 1.78407 1.78780 1.78918 1.79150 1.79469 1.79856 1.79943 1.80276 1.80380 1.80638 1.80999 1.81315 1.81597 1.81750 1.82122 1.82347 1.82772 1.82992 1.83081 1.83358 1.83992 1.84260 1.84539 1.84851 1.84933 1.85257 1.85566 1.85906 1.86058 1.86297 1.86671 1.86891 1.87141 1.87353 1.87565 1.87973 1.88056 1.88529 1.89050 1.89258 1.89479 1.90144 1.90312 1.90520 1.90884 1.91414 1.91726 1.91847 1.92031 1.92204 1.93021 1.93241 1.93502 1.93566 1.93943 1.94540 1.94963 1.95192 1.95411 1.95564 1.95740 1.96322 1.96670 1.97541 1.98023 1.98533 1.98611 1.98888 1.99439 2.00097 2.00169 2.00405 2.01086 2.01488 2.01754 2.02228 2.02530 2.02656 2.02992 2.03804 2.03942 2.04314 2.05044 2.05245 2.05829 2.06068 2.06168 2.07007 2.07240 2.07924 2.08279 2.08711 2.08913 2.09740 2.09756 2.10408 2.10848 2.10949 2.11602 2.11999 2.12235 2.12826 2.13159 2.13257 2.13669 2.14391 2.14704 2.14969 2.15006 2.15469 2.15678 2.15970 2.16236 2.17097 2.17566 2.18025 2.18644 2.18961 2.19295 2.19956 2.20619 2.20732 2.20979 2.21487 2.21602 2.22337 2.22463 2.23300 2.23771 2.24160 2.24892 2.25145 2.25438 2.26636 2.26972 2.27323 2.27555 2.27779 2.28294 2.29082 2.29727 2.30236 2.30641 2.31078 2.31289 2.32158 2.32367 2.32757 2.33023 2.33267 2.33932 2.34091 2.34421 2.34599 2.35636 2.36193 2.36430 2.36776 2.36872 2.37290 2.37448 2.38799 2.38862 2.39458 2.39668 2.39831 2.40197 2.40630 2.41126 2.41779 2.42047 2.42293 2.42683 2.43243 2.43569 2.43868 2.45324 2.45468 2.46086 2.46290 2.46900 2.47276 2.47634 2.48013 2.48517 2.49243 2.49356 2.49583 2.50764 2.51069 2.51549 2.52070 2.52622 2.53839 2.54078 2.54176 2.56006 2.56819 2.57622 2.57882 2.58154 2.59247 2.60004 2.60752 2.61229 2.61770 2.62118 2.62606 2.63359 2.63775 2.64347 2.64603 2.65265 2.65906 2.66403 2.67190 2.67485 2.67684 2.68158 2.68782 2.69143 2.69265 2.69523 2.70633 2.71003 2.71643 2.72151 2.72973 2.74206 2.74552 2.75011 2.75255 2.75609 2.76430 2.77089 2.77537 2.77953 2.78351 2.78815 2.79467 2.79790 2.80118 2.80926 2.81625 2.81646 2.82175 2.82553 2.82661 2.83151 2.83952 2.83958 2.84306 2.84558 2.84853 2.85226 2.85510 2.85802 2.86210 2.86695 2.86825 2.87552 2.87702 2.87814 2.88353 2.88800 2.89238 2.89439 2.89805 2.90092 2.90413 2.90750 2.90929 2.91285 2.91412 2.91952 2.92152 2.92545 2.92786 2.93248 2.93304 2.93597 2.94220 2.94479 2.95092 2.95208 2.95459 2.95795 2.96195 2.96374 2.96641 2.96805 2.96898 2.97468 2.97659 2.98111 2.98274 2.98710 2.99434 2.99821 3.00004 3.00397 3.00691 3.01079 3.01434 3.01796 3.01950 3.02300 3.02746 3.03281 3.03619 3.04023 3.04427 3.04469 3.04731 3.04861 3.05086 3.05594 3.05882 3.06065 3.06440 3.06948 3.07069 3.07252 3.07608 3.08154 3.08421 3.08561 3.09120 3.09291 3.09699 3.10012 3.10528 3.10999 3.11097 3.11465 3.11741 3.12053 3.12108 3.12779 3.12996 3.13196 3.13719 3.13785 3.13921 3.14316 3.14424 3.14738 3.14918 3.15317 3.15457 3.15592 3.15799 3.15995 3.16325 3.16587 3.16878 3.17254 3.17323 3.17662 3.17785 3.18168 3.18438 3.18708 3.18820 3.18916 3.19170 3.19492 3.19768 3.20114 3.20335 3.20743 3.20926 3.21320 3.21397 3.21971 3.22113 3.22427 3.22460 3.22913 3.23057 3.23124 3.23594 3.23682 3.23911 3.24146 3.24368 3.24703 3.24960 3.25208 3.25387 3.25940 3.26038 3.26514 3.26702 3.26876 3.26910 3.27718 3.27849 3.28224 3.28244 3.28443 3.28832 3.29227 3.29375 3.29515 3.30020 3.30128 3.30729 3.30807 3.30899 3.31416 3.31514 3.31963 3.32118 3.32802 3.32823 3.33042 3.33302 3.33816 3.33982 3.34300 3.34619 3.34715 3.35272 3.35596 3.35799 3.36056 3.36392 3.36770 3.36977 3.37115 3.37330 3.37497 3.37596 3.37765 3.38413 3.38552 3.38751 3.38874 3.39445 3.39602 3.39630 3.39932 3.40352 3.40655 3.40925 3.41245 3.41381 3.41787 3.42139 3.42371 3.42615 3.42749 3.42875 3.43179 3.43545 3.43619 3.43791 3.44207 3.44412 3.44706 3.44840 3.45067 3.45165 3.45459 3.45713 3.45975 3.46237 3.46581 3.46856 3.47128 3.47277 3.47478 3.47672 3.47951 3.48288 3.48513 3.48787 3.48949 3.49476 3.49607 3.49934 3.50295 3.50375 3.50626 3.50716 3.51288 3.51478 3.51879 3.51956 3.52101 3.52759 3.52911 3.53323 3.53438 3.53535 3.53736 3.54025 3.54277 3.54357 3.54678 3.54817 3.54884 3.55176 3.55560 3.55910 3.56033 3.56185 3.56668 3.56928 3.56981 3.57246 3.57415 3.57633 3.57876 3.58092 3.58254 3.58364 3.58723 3.58873 3.59101 3.59764 3.59923 3.60051 3.60178 3.60437 3.60885 3.61121 3.61285 3.61438 3.61705 3.61857 3.62154 3.62472 3.62991 3.63078 3.63401 3.63650 3.64059 3.64205 3.64520 3.64665 3.65042 3.65087 3.65469 3.65682 3.65999 3.66247 3.66604 3.66736 3.67026 3.67335 3.67484 3.67911 3.68030 3.68311 3.68426 3.68874 3.69079 3.69144 3.69270 3.69763 3.70153 3.70228 3.70301 3.70576 3.70764 3.70898 3.71441 3.71700 3.72185 3.72328 3.72616 3.72701 3.73010 3.73322 3.73641 3.74056 3.74451 3.74777 3.75291 3.75392 3.76015 3.76132 3.76749 3.76859 3.77395 3.77782 3.78056 3.78334 3.78616 3.78872 3.79674 3.79802 3.80305 3.80653 3.80792 3.81174 3.81654 3.81902 3.82119 3.82175 3.82498 3.82559 3.83182 3.83564 3.83905 3.84064 3.84666 3.84672 3.84949 3.85215 3.85903 3.86010 3.86849 3.87055 3.87555 3.87720 3.87922 3.88129 3.88681 3.88854 3.89302 3.89902 3.89997 3.90042 3.90360 3.90591 3.90892 3.91470 3.91642 3.91997 3.92160 3.92370 3.92765 3.93288 3.93781 3.93820 3.94260 3.94567 3.95016 3.95253 3.95531 3.96212 3.96422 3.96938 3.96958 3.97479 3.97957 3.98502 3.98780 3.99052 3.99502 4.00011 4.00488 4.00560 4.00949 4.01135 4.01793 4.02051 4.02376 4.02519 4.02832 4.03131 4.03892 4.04132 4.04495 4.04906 4.05273 4.05788 4.06083 4.06544 4.06811 4.06889 4.07649 4.08090 4.08195 4.08934 4.09401 4.09826 4.09938 4.10154 4.10243 4.10896 4.11002 4.11429 4.11498 4.11513 4.12239 4.12400 4.12632 4.13118 4.13214 4.13323 4.13442 4.13596 4.13976 4.14090 4.14527 4.15083 4.15303 4.15433 4.15737 4.15952 4.16449 4.16556 4.17136 4.17395 4.17507 4.17642 4.18410 4.18702 4.18750 4.18977 4.19156 4.19455 4.20136 4.20301 4.20699 4.21070 4.21369 4.21394 4.21906 4.22260 4.22419 4.22643 4.23224 4.23272 4.23622 4.23893 4.24384 4.24877 4.24907 4.25185 4.25514 4.25810 4.25971 4.26047 4.26378 4.26736 4.26876 4.26984 4.27303 4.27546 4.27605 4.27954 4.28287 4.28751 4.28800 4.29010 4.29213 4.29488 4.29545 4.29786 4.29998 4.30246 4.30436 4.30530 4.30784 4.30945 4.31316 4.31501 4.31700 4.32159 4.32281 4.32584 4.32837 4.33069 4.33327 4.33790 4.33904 4.33983 4.34214 4.34342 4.34568 4.34945 4.35144 4.35576 4.35767 4.35865 4.36219 4.36515 4.36561 4.36812 4.37208 4.37337 4.37579 4.38103 4.38323 4.38529 4.39299 4.39492 4.39735 4.40014 4.40513 4.40921 4.41158 4.41280 4.41683 4.42052 4.42436 4.42838 4.43167 4.43828 4.43887 4.44268 4.44418 4.44720 4.44970 4.45636 4.45654 4.45809 4.46087 4.46463 4.46644 4.47235 4.47540 4.47741 4.47964 4.48481 4.48605 4.49075 4.49355 4.49484 4.49896 4.50439 4.51130 4.51219 4.51587 4.52300 4.52575 4.52815 4.53138 4.53332 4.53502 4.54004 4.54171 4.54660 4.55145 4.55467 4.55704 4.56196 4.56465 4.57076 4.57573 4.57831 4.58485 4.58613 4.58955 4.59706 4.59965 4.60383 4.61003 4.61538 4.62087 4.62598 4.62916 4.63281 4.63695 4.64156 4.64658 4.65069 4.65353 4.65480 4.66157 4.66369 4.66534 4.67100 4.67959 4.68055 4.68198 4.68814 4.69175 4.69607 4.69702 4.70285 4.70447 4.70469 4.71057 4.71902 4.72174 4.72437 4.73072 4.73423 4.73491 4.73613 4.73977 4.74763 4.74824 4.75243 4.75329 4.75750 4.76200 4.76497 4.76720 4.77249 4.77522 4.77856 4.78466 4.78940 4.78958 4.79489 4.79501 4.79972 4.80302 4.80579 4.80954 4.81028 4.81564 4.82065 4.82353 4.82593 4.82866 4.83249 4.83479 4.83650 4.84086 4.84155 4.84461 4.84991 4.85236 4.85695 4.86239 4.86908 4.87407 4.87974 4.88323 4.88735 4.89323 4.89467 4.90022 4.90642 4.90971 4.91368 4.91987 4.92011 4.92598 4.93071 4.93594 4.93783 4.94194 4.94658 4.94828 4.95133 4.95847 4.96099 4.96248 4.96527 4.97071 4.97204 4.97604 4.98205 4.98444 4.98694 4.99343 4.99662 5.00217 5.00619 5.01271 5.01689 5.02297 5.02688 5.02737 5.03412 5.04072 5.04315 5.05056 5.05435 5.05838 5.05953 5.07316 5.07654 5.08349 5.08625 5.09255 5.09761 5.10395 5.10472 5.10974 5.12064 5.12386 5.13002 5.13788 5.14296 5.14727 5.14845 5.15301 5.15407 5.15649 5.15725 5.16177 5.16379 5.16884 5.17269 5.17654 5.17965 5.19069 5.19873 5.20204 5.20670 5.20945 5.22055 5.22432 5.22506 5.22847 5.23705 5.24295 5.24669 5.25027 5.25507 5.26328 5.26503 5.27198 5.27953 5.28609 5.29113 5.29614 5.30137 5.30544 5.31817 5.31981 5.32509 5.32850 5.33112 5.33505 5.33741 5.34041 5.34470 5.34708 5.35238 5.36236 5.36566 5.36789 5.37166 5.37425 5.37958 5.39063 5.39217 5.39279 5.40022 5.40054 5.40474 5.40720 5.41077 5.41532 5.41852 5.42230 5.42508 5.42648 5.42957 5.43102 5.43782 5.44242 5.44376 5.44740 5.44843 5.45118 5.45285 5.45609 5.46168 5.46318 5.46600 5.46789 5.47144 5.47552 5.48137 5.48637 5.49258 5.49638 5.49721 5.50298 5.50511 5.51346 5.51625 5.52267 5.53007 5.53289 5.53496 5.54503 5.54987 5.55428 5.55456 5.55648 5.56548 5.57299 5.57794 5.58152 5.58448 5.59084 5.59426 5.59705 5.60069 5.60467 5.60979 5.61937 5.61991 5.63130 5.63803 5.64435 5.64744 5.65059 5.65279 5.65754 5.66197 5.66437 5.66891 5.67223 5.68343 5.69296 5.69696 5.70231 5.70414 5.70987 5.71609 5.71795 5.72092 5.73058 5.73170 5.73245 5.73891 5.74383 5.74744 5.75186 5.75210 5.76131 5.76553 5.76911 5.77069 5.77440 5.77683 5.78227 5.78475 5.79350 5.79760 5.79852 5.80468 5.80830 5.81491 5.81933 5.82821 5.83205 5.83923 5.84210 5.84358 5.84865 5.85989 5.86322 5.86846 5.87384 5.87815 5.88481 5.89582 5.91150 5.92088 5.92420 5.93051 5.94302 5.94582 5.95226 5.96671 5.97265 5.98348 5.98881 5.99894 6.00624 6.01197 6.02211 6.02730 6.04111 6.04262 6.04739 6.05453 6.05995 6.06175 6.08332 6.09491 6.15744 6.21570 6.26742 6.35975 6.39591 6.41065 6.43486 6.44783 6.48489 6.53509 6.54564 6.55613 6.56231 6.59175 6.60299 6.61319 6.67332 6.81716 6.83286 6.83641 6.86375 6.94813 6.97439 7.10005 7.18198 7.21943 7.23571 7.37616 7.40078 7.40683 7.72448 7.79948 12.98114 12.98192 12.98328 12.98393 12.98441 12.98645 12.99042 12.99532 13.02364 13.17951 13.20962 13.22022 13.22838 13.27450 13.31447 13.49754 23.26392 23.26845 23.30795 23.33147 23.35086 23.36645 23.39445 23.39593 23.41313 23.42855 23.46113 23.51286 23.54814 23.55995 23.56441 23.58239 23.60617 23.66861 23.68797 23.79624 23.84363 23.86259 23.88117 23.88472 23.89548 23.90534 23.97272 23.97407 23.99256 23.99900 24.00854 24.03833 24.12267 24.13029 32.84379 33.46907 33.65406 44.57108 44.62422 44.70190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H C H O H C H H C H H C C C C H H H H H H H H N O O -0.333879 0.517310 0.520759 1.578328 0.053689 1.090665 -0.149029 0.024472 -0.200990 -0.001260 -0.568758 0.068761 -1.341953 0.216496 0.220833 0.204707 -0.274644 0.004733 -0.238319 0.087590 -0.258454 -0.002498 0.176602 1.501208 0.035439 -0.902212 0.244695 0.170262 -0.100553 -1.353801 0.193191 0.227756 0.217297 -0.523115 0.135211 -0.237791 -0.055434 0.023209 0.012694 -0.230138 -0.031088 0.009883 1.344023 0.102603 -1.339127 0.234504 0.241093 0.160141 -0.842705 0.154670 0.197541 -0.105623 1.447391 0.142751 -1.318159 0.206614 0.214530 0.214716 -0.940121 -0.141393 0.166095 0.196050 -0.879751 -0.126139 0.165020 0.239622 -0.164044 -0.013231 -0.910139 -0.152393 -0.260895 0.130695 0.159954 0.426156 0.195036 0.052854 -0.651862 1.663029 -0.958761 -0.956970 0.168061 0.181861 0.138936 0.090200 0.218176 0.138718 0.095234 0.219891 1.014520 -0.638056 -0.653190 -0.00000 5.4311 5.6211 6.3049 10.0422 -232.0542 -285.7540 -207.0767 18.6408 52.0365 -3.3200 9.5741 -44.1257 34.5516 18.6408 52.0365 -3.3200 -1699.0357 431.8388 -3420.9994 -622.2643 120.1545 -1110.5667 -257.3540 46.4073 -1305.4335 46.2923 -18965.4855 -11086.5188 -41992.4136 2547.4367 -8526.8021 2580.4920 1196.8095 -6986.1594 921.6351 -5106.1192 -9776.6675 -9258.7731 447.1563 -2972.4359 1074.6832 GINC-G16NODEAG1 ROOT 29-Aug-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3356.9501916 RMSD=5.249e-07 Dipole=2.1367528,2.2115291,2.4805368 Quadrupole=7.1180987,-32.8063791,25.6882804,13.8589525,38.6878589,-2.4683212 PG=C01 [X(C34H50Cu1N3O3)] 0 2.198233 -1.016911 4.319453 0 3.473507 0.865736 6.199381 0 4.526897 -0.99715 6.164592 0 3.281036 -3.186522 7.604078 0 3.246229 -2.121238 7.834276 0 3.451336 -0.367491 5.632505 0 4.549164 1.006505 7.063861 0 4.733861 1.917991 7.603943 0 5.212195 -0.173055 7.045392 0 6.095372 -0.50068 7.564239 0 4.90959 -2.343484 5.81983 0 4.330677 -3.405902 6.525923 0 3.614435 -3.921395 8.908739 0 2.878892 -3.67466 9.678275 0 4.601734 -3.64099 9.282895 0 3.600824 -5.005662 8.779352 0 4.704597 -4.69794 6.155526 0 4.271886 -5.547214 6.668327 0 5.60376 -4.911601 5.120933 0 5.869704 -5.923238 4.839289 0 6.145753 -3.838503 4.42791 0 6.821464 -4.024406 3.603445 0 5.808925 -2.526915 4.760491 0 6.336896 -1.359869 3.940097 0 6.127163 -0.438016 4.484529 0 5.591813 -1.279389 2.598389 0 5.769771 -2.172154 1.995402 0 5.922522 -0.408257 2.02723 0 4.513198 -1.205358 2.747898 0 7.854838 -1.420596 3.729683 0 8.148 -2.278154 3.120537 0 8.387362 -1.487553 4.68132 0 8.197892 -0.521505 3.211947 0 2.500947 1.884859 5.898074 0 2.668523 2.643 4.732043 0 1.687231 3.592819 4.44021 0 1.779249 4.196216 3.546133 0 0.592538 3.767275 5.272708 0 -0.167795 4.495555 5.022358 0 0.450764 2.995998 6.419856 0 -0.423379 3.132369 7.040797 0 1.402831 2.036243 6.760145 0 1.217826 1.13607 7.973535 0 2.204577 0.795751 8.29235 0 0.5815 1.853534 9.169269 0 1.117271 2.771385 9.42161 0 0.599957 1.200883 10.04515 0 -0.462873 2.110481 8.98186 0 0.401273 -0.110554 7.591019 0 -0.606641 0.170409 7.280862 0 0.321621 -0.789793 8.44325 0 0.86895 -0.654714 6.768941 0 3.844944 2.449071 3.787502 0 4.489534 1.671403 4.197115 0 4.689169 3.725509 3.667421 0 4.117753 4.545388 3.226273 0 5.558439 3.546374 3.029928 0 5.048527 4.056785 4.644477 0 3.368513 1.963938 2.410888 0 2.785876 1.044248 2.49885 0 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