Gaussian 16 28-Oct-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=superfinegrid) scf=maxcycle=1000 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;79,80,84,69,74,68,77,78,67,83;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;9-1;/rA:93nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCHHOCHHHHHHHHH/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;;s68;s68;s68;s69;s69;s69;s74;s74;s74;s67s68;s78;s78;s77;s77;s77;s83;s84;s84;s84;s80;s79;s80;s79;s80;s79;/rC:3.216,-.5378,3.5012;5.1298,1.6838,3.5646;6.1318,-.2079,3.5732;6.2591,-1.5081,6.1473;6.308,-.4396,5.9348;4.891,.3441,3.5253;6.4883,1.957,3.6448;6.867,2.9625,3.6905;7.1216,.7623,3.6448;8.1659,.5103,3.6937;6.3705,-1.6268,3.5969;6.4735,-2.2612,4.8433;7.339,-1.8095,7.1933;7.1928,-1.18,8.0744;8.3402,-1.616,6.8012;7.3039,-2.8488,7.5271;6.7026,-3.637,4.8453;6.7789,-4.1653,5.7869;6.8136,-4.3434,3.6551;6.9866,-5.4127,3.6778;6.685,-3.6911,2.4373;6.7476,-4.2599,1.5183;6.4556,-2.3156,2.3802;6.2384,-1.628,1.0418;6.1797,-.5535,1.2178;4.8963,-2.0655,.4344;4.8933,-3.1358,.2154;4.7059,-1.5328,-.4996;4.0719,-1.8644,1.1212;7.3976,-1.8675,.0661;7.4874,-2.9215,-.2058;8.3511,-1.5493,.4944;7.2356,-1.3039,-.8562;4.0826,2.6715,3.5541;3.7719,3.3018,2.3378;2.7224,4.2189,2.342;2.4453,4.7232,1.4262;2.016,4.4905,3.5077;1.1979,5.2006,3.4873;2.35,3.8569,4.694;1.7888,4.0765,5.5932;3.3946,2.9316,4.746;3.7376,2.2454,6.0596;4.5828,1.5799,5.8854;4.1701,3.2632,7.1249;5.0125,3.8675,6.7796;4.4753,2.7469,8.0386;3.3551,3.9427,7.385;2.5723,1.3784,6.5574;1.6881,1.9841,6.7704;2.8515,.8606,7.478;2.2946,.6255,5.8174;4.5039,2.9408,1.0525;5.519,2.6402,1.3179;4.6268,4.1086,.0684;3.6603,4.387,-.3576;5.2746,3.8237,-.7638;5.0558,4.994,.543;3.8297,1.7331,.3811;3.7706,.8825,1.06;4.3887,1.4278,-.5067;2.8121,1.9834,.0737;4.8534,-1.7998,6.697;4.0813,-1.5554,5.9648;4.6661,-1.2136,7.6002;4.7466,-2.8573,6.9512;1.6436,-1.4622,3.6434;.171,-1.5398,1.7214;1.0143,-.7828,.698;-.8876,-1.4587,1.4468;.4304,-2.6027,1.6835;2.0252,-.6631,1.096;.6147,.2276,.5612;1.0932,-1.4872,-.6571;.0882,-1.6982,-1.0365;1.5981,-2.4509,-.5412;1.8436,-.6668,-1.688;.3683,-1.0991,3.1974;-.6561,-1.8512,4.0635;.1317,.4157,3.3485;1.3197,.2833,-1.8762;2.8465,-.4159,-1.316;1.9509,-1.4072,-2.8998;2.6581,-.7055,-3.9021;3.6885,-.4781,-3.5919;2.6935,-1.342,-4.7872;2.1621,.2391,-4.1681;.2009,.695,4.4021;-.5017,-1.5972,5.1148;.8989,.9779,2.8115;-.5126,-2.929,3.9556;-.8491,.7244,2.972;-1.6886,-1.6084,3.7933;/R:/0/N:13,63,26,30,45,49,55,59,79,80,84,69,74,19,38,17,21,40,36,68,9,7,77,4,24,43,53,12,23,42,35,11,34,6,78,1,3,2,83,67/E:(1,2,3,4,5,6,7,8)(9,10)(14,15)(16,17,18,19)(21,22)(24,25,26,27)(28,29,30,31)(32,33)(37,38)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2882524.1.iqtc09bis.q/Gau-56743.inp" -scrdir="/scratch/2882524.1.iqtc09bis.q/" mem=13000MB nprocshared=6 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf 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=-7,124=31/1,2,3 4//1 5/5=2,6=6,7=1000,38=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 16 12 12 1 1 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 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 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= 1.07D-06 NBF= 2417 NBsUse= 2385 1.00D-06 EigRej= 9.25D-07 NBFU= 2385 (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 70 71 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 68 69 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 67 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 93 93 93 1.00e+00 60 T Grimme-D3 -0.1416915635 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;79,80,84,69,74,68,77,78,67,83;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;9-1;/rA:93nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCHHOCHHHHHHHHH/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;;s68;s68;s68;s69;s69;s69;s74;s74;s74;s67s68;s78;s78;s77;s77;s77;s83;s84;s84;s84;s80;s79;s80;s79;s80;s79;/rC:3.216,-.5378,3.5012;5.1298,1.6838,3.5646;6.1318,-.2079,3.5732;6.2591,-1.5081,6.1473;6.308,-.4396,5.9348;4.891,.344,3.5253;6.4883,1.957,3.6448;6.867,2.9625,3.6905;7.1216,.7624,3.6448;8.1659,.5103,3.6937;6.3705,-1.6268,3.5969;6.4735,-2.2612,4.8432;7.339,-1.8095,7.1933;7.1927,-1.18,8.0744;8.3402,-1.616,6.8012;7.3039,-2.8488,7.5271;6.7026,-3.637,4.8453;6.7789,-4.1653,5.7869;6.8136,-4.3434,3.6551;6.9866,-5.4128,3.6778;6.685,-3.6911,2.4373;6.7476,-4.2599,1.5183;6.4556,-2.3156,2.3802;6.2384,-1.628,1.0418;6.1797,-.5535,1.2178;4.8963,-2.0655,.4344;4.8933,-3.1358,.2154;4.7059,-1.5328,-.4996;4.0719,-1.8645,1.1212;7.3976,-1.8675,.0661;7.4874,-2.9215,-.2058;8.3511,-1.5493,.4944;7.2356,-1.304,-.8562;4.0826,2.6715,3.5541;3.7719,3.3018,2.3378;2.7224,4.2189,2.342;2.4453,4.7232,1.4262;2.016,4.4905,3.5077;1.1979,5.2006,3.4873;2.35,3.8569,4.694;1.7888,4.0765,5.5932;3.3946,2.9316,4.746;3.7375,2.2454,6.0596;4.5828,1.5799,5.8854;4.1701,3.2632,7.1249;5.0124,3.8675,6.7796;4.4753,2.7469,8.0386;3.3551,3.9427,7.385;2.5723,1.3784,6.5574;1.6881,1.9841,6.7704;2.8515,.8606,7.478;2.2946,.6255,5.8174;4.5039,2.9408,1.0525;5.519,2.6402,1.3179;4.6268,4.1086,.0684;3.6603,4.387,-.3576;5.2746,3.8237,-.7637;5.0558,4.994,.543;3.8297,1.7331,.3811;3.7706,.8825,1.0601;4.3887,1.4278,-.5067;2.812,1.9834,.0737;4.8534,-1.7998,6.697;4.0813,-1.5554,5.9648;4.6661,-1.2136,7.6002;4.7466,-2.8573,6.9512;1.6436,-1.4622,3.6434;.171,-1.5398,1.7214;1.0143,-.7828,.698;-.8876,-1.4587,1.4468;.4304,-2.6027,1.6835;2.0252,-.6631,1.096;.6147,.2276,.5612;1.0931,-1.4872,-.6571;.0882,-1.6982,-1.0365;1.5981,-2.4509,-.5412;1.8436,-.6668,-1.688;.3683,-1.0991,3.1974;-.6561,-1.8512,4.0635;.1317,.4157,3.3486;1.3197,.2833,-1.8762;2.8465,-.4159,-1.316;1.9509,-1.4072,-2.8998;2.6581,-.7055,-3.9021;3.6885,-.4781,-3.5919;2.6935,-1.342,-4.7872;2.1621,.2391,-4.1681;.2009,.695,4.4021;-.5017,-1.5972,5.1148;.8989,.9779,2.8115;-.5126,-2.929,3.9555;-.8491,.7244,2.972;-1.6886,-1.6084,3.7933;/R:/0/N:13,63,26,30,45,49,55,59,79,80,84,69,74,19,38,17,21,40,36,68,9,7,77,4,24,43,53,12,23,42,35,11,34,6,78,1,3,2,83,67/E:(1,2,3,4,5,6,7,8)(9,10)(14,15)(16,17,18,19)(21,22)(24,25,26,27)(28,29,30,31)(32,33)(37,38)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3 0.0898739 0.0786422 0.0640982 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2559 2540 2544 2553 2559 MxSgAt= 93 MxSgA2= 93. 1 Closed 1 1 1 -3264.53622128570 -3264.90756251991 -0.371341234215 -3266.62116880947 -1.713606289559 -3266.79862444956 -0.177455640091 -3266.98692450670 -0.188300057140 -3266.99775286958 -0.010828362883 -3267.00031584248 -0.002562972893 -3267.00052873583 -0.000212893348 -3267.00056024990 -0.000031514077 -3267.00056274478 -0.000002494882 -3267.00056299162 -0.000000246835 -3267.00056304165 -0.000000050028 -3267.00056305266 -0.000000011010 -3267.00056304301 0.000000009650 -3267.00056305259 -0.000000009584 -3267.00056305376 -0.000000001171 -3267.00056305440 -0.000000000635 -3267.00056305185 0.000000002547 -3267.00056305148 0.000000000373 -3267.00056305265 -0.000000001171 -3267.00056305 20 3.255343255888e+03 -1.957768545218e+04 7.117019378133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1689106231 LenY= 1681705111 Requested convergence on RMS density matrix=1.00D-06 within1000 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. PT353039.400S Sun Oct 29 11:40:34 2023 -19.12034 -19.02888 -14.38726 -14.38669 -10.22996 -10.22154 -10.22136 -10.22042 -10.21995 -10.20317 -10.20061 -10.19137 -10.19029 -10.18923 -10.18911 -10.18402 -10.18216 -10.18095 -10.18037 -10.17998 -10.17848 -10.17735 -10.17499 -10.17437 -10.17354 -10.17345 -10.16159 -10.15988 -10.15987 -10.15979 -10.15709 -10.15313 -10.15282 -10.15102 -10.14734 -10.14134 -10.13012 -10.12600 -10.12187 -4.25969 -2.75661 -2.75087 -2.74867 -1.05337 -1.02288 -0.95114 -0.91302 -0.87712 -0.85960 -0.82003 -0.81863 -0.79547 -0.79020 -0.78619 -0.78137 -0.75565 -0.73601 -0.73546 -0.73053 -0.72881 -0.70170 -0.68693 -0.68328 -0.68264 -0.68118 -0.66358 -0.65674 -0.65494 -0.64300 -0.63677 -0.63586 -0.60351 -0.60189 -0.59736 -0.58669 -0.57866 -0.56739 -0.55373 -0.54598 -0.54417 -0.51917 -0.51163 -0.50131 -0.49632 -0.49201 -0.47877 -0.47267 -0.46982 -0.46471 -0.45829 -0.45317 -0.44905 -0.44797 -0.44483 -0.44218 -0.44092 -0.43846 -0.43732 -0.43528 -0.43108 -0.42757 -0.42118 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1.15006 1.15298 1.15390 1.15559 1.15604 1.15961 1.16139 1.16339 1.16838 1.17166 1.17414 1.17556 1.17976 1.18199 1.18236 1.18603 1.18857 1.19007 1.19300 1.19627 1.19800 1.20024 1.20217 1.20444 1.20766 1.21003 1.21317 1.21647 1.21915 1.22028 1.22383 1.22435 1.22635 1.22970 1.23009 1.23320 1.23691 1.23974 1.24033 1.24318 1.24488 1.24655 1.24899 1.25360 1.25524 1.25829 1.26031 1.26437 1.26494 1.26558 1.26851 1.26937 1.27427 1.27657 1.28011 1.28139 1.28437 1.28511 1.28745 1.28980 1.29189 1.29329 1.29753 1.30151 1.30191 1.30433 1.30705 1.31048 1.31247 1.31449 1.31659 1.31783 1.32151 1.32321 1.32825 1.32989 1.33056 1.33461 1.33605 1.33791 1.34096 1.34213 1.34453 1.34743 1.34975 1.35055 1.35329 1.35540 1.35810 1.35894 1.36198 1.36347 1.36522 1.36711 1.36970 1.37085 1.37562 1.37705 1.38242 1.38377 1.38490 1.38757 1.38993 1.39193 1.39378 1.39667 1.40147 1.40297 1.40359 1.40602 1.40875 1.40981 1.41152 1.41586 1.41641 1.41915 1.42167 1.42329 1.42493 1.42842 1.42898 1.43127 1.43534 1.43691 1.44014 1.44074 1.44519 1.44615 1.44707 1.45093 1.45213 1.45530 1.45660 1.45740 1.45920 1.46119 1.46288 1.46479 1.46665 1.46851 1.47049 1.47328 1.47440 1.47898 1.48027 1.48243 1.48316 1.48693 1.48779 1.48981 1.49540 1.49692 1.49949 1.50173 1.50596 1.50732 1.50973 1.51146 1.51346 1.51687 1.51727 1.51921 1.52243 1.52452 1.53077 1.53209 1.53345 1.53568 1.53767 1.54093 1.54289 1.54432 1.54576 1.54786 1.54855 1.55106 1.55486 1.55795 1.56037 1.56337 1.56619 1.56682 1.57144 1.57340 1.57661 1.57751 1.58107 1.58291 1.58435 1.58679 1.58916 1.58959 1.59184 1.59808 1.60136 1.60244 1.60601 1.60720 1.60986 1.61352 1.61537 1.61680 1.62084 1.62250 1.62389 1.62963 1.63022 1.63248 1.63686 1.63807 1.64190 1.64444 1.64597 1.64822 1.65120 1.65620 1.65836 1.65897 1.66031 1.66553 1.66673 1.66851 1.67253 1.67343 1.67672 1.68259 1.68456 1.68625 1.68812 1.69247 1.69424 1.69488 1.69871 1.70192 1.70356 1.70516 1.71060 1.71283 1.71369 1.71530 1.72167 1.72349 1.72554 1.72711 1.73111 1.73262 1.73570 1.74028 1.74290 1.74433 1.74633 1.75057 1.75601 1.75764 1.75876 1.76109 1.76251 1.76501 1.76602 1.76760 1.77260 1.77654 1.77965 1.78053 1.78315 1.78596 1.79037 1.79621 1.79688 1.80026 1.80081 1.80714 1.80787 1.80897 1.81050 1.81303 1.81485 1.81625 1.81872 1.82290 1.82571 1.82851 1.83130 1.83433 1.83480 1.83811 1.84093 1.84388 1.84645 1.84905 1.85316 1.85672 1.85833 1.86109 1.86276 1.86327 1.86653 1.86806 1.87072 1.87394 1.87894 1.87939 1.88373 1.88411 1.88906 1.88982 1.89312 1.89703 1.90217 1.90662 1.90761 1.91205 1.91498 1.92036 1.92420 1.92495 1.92703 1.93215 1.93655 1.94237 1.94412 1.94614 1.95214 1.95293 1.95682 1.96111 1.96423 1.96495 1.96893 1.97022 1.97692 1.97884 1.98371 1.98861 1.99152 1.99465 2.00019 2.00848 2.01039 2.01214 2.01589 2.02117 2.02544 2.02947 2.03198 2.03793 2.04383 2.04729 2.05041 2.05261 2.05530 2.06028 2.06361 2.06881 2.07358 2.08083 2.08545 2.08843 2.09014 2.09417 2.10101 2.10690 2.10795 2.11608 2.12091 2.12259 2.12598 2.13087 2.13600 2.13684 2.13893 2.14312 2.14375 2.14814 2.15708 2.16146 2.16356 2.16592 2.16887 2.17425 2.17719 2.18568 2.18977 2.19747 2.20210 2.20542 2.20977 2.21065 2.21559 2.21773 2.22393 2.22607 2.23063 2.23335 2.23695 2.24647 2.25229 2.25345 2.26056 2.26397 2.27218 2.27775 2.28445 2.28552 2.29147 2.29660 2.30154 2.30768 2.30893 2.31296 2.31464 2.31557 2.31993 2.32475 2.32679 2.33004 2.33590 2.33754 2.34233 2.34488 2.35209 2.35368 2.35595 2.36443 2.36751 2.37229 2.37464 2.38206 2.38550 2.38991 2.39735 2.39940 2.40565 2.40847 2.41057 2.41529 2.41789 2.42579 2.42949 2.43174 2.44129 2.45024 2.45121 2.45776 2.46008 2.46115 2.46836 2.47345 2.48091 2.48325 2.48939 2.49380 2.49799 2.49938 2.50793 2.50879 2.51738 2.52171 2.52737 2.53508 2.54345 2.55190 2.55940 2.57350 2.58036 2.58286 2.58812 2.60067 2.60537 2.60792 2.61691 2.62369 2.63367 2.63742 2.63889 2.64064 2.65220 2.66247 2.66688 2.66769 2.68011 2.68822 2.69134 2.69372 2.69863 2.70063 2.70727 2.71544 2.71705 2.72667 2.73343 2.73739 2.74438 2.74587 2.75488 2.76118 2.76446 2.76699 2.77399 2.77595 2.78079 2.78703 2.78966 2.79398 2.79443 2.79773 2.81044 2.81389 2.81638 2.82020 2.82513 2.82915 2.83342 2.83598 2.84390 2.84486 2.84846 2.85103 2.85351 2.85601 2.85961 2.86389 2.86859 2.87220 2.87696 2.87983 2.88371 2.88487 2.88793 2.89166 2.89262 2.89431 2.89609 2.90118 2.90448 2.90770 2.91154 2.91212 2.91550 2.91742 2.91876 2.92108 2.92538 2.92701 2.93255 2.93600 2.93862 2.94025 2.94143 2.94655 2.94813 2.95311 2.95822 2.96461 2.96665 2.96977 2.97062 2.97385 2.97459 2.97730 2.98122 2.98427 2.98663 2.99499 2.99893 3.00336 3.00680 3.00860 3.01389 3.01654 3.02073 3.02383 3.02645 3.03044 3.03316 3.03461 3.03639 3.04136 3.04558 3.04806 3.05727 3.05793 3.05948 3.06131 3.06276 3.06796 3.07142 3.07329 3.07527 3.07706 3.08257 3.08771 3.09016 3.09230 3.09332 3.09816 3.10351 3.10786 3.11026 3.11405 3.11654 3.11853 3.12168 3.12369 3.12611 3.12766 3.13101 3.13239 3.13427 3.13810 3.14250 3.14334 3.14471 3.14597 3.14965 3.15335 3.15557 3.15809 3.15962 3.16163 3.16433 3.16662 3.16846 3.17237 3.17430 3.17878 3.17992 3.18281 3.18518 3.18609 3.18710 3.19006 3.19612 3.19697 3.20079 3.20181 3.20396 3.20553 3.20841 3.21093 3.21340 3.21588 3.21706 3.22003 3.22244 3.22486 3.22787 3.23047 3.23285 3.23469 3.23714 3.23848 3.23965 3.24340 3.24766 3.24917 3.25460 3.25577 3.25718 3.25851 3.26034 3.26362 3.26858 3.27057 3.27060 3.27486 3.27897 3.28132 3.28320 3.28924 3.29362 3.29391 3.29551 3.30085 3.30363 3.30577 3.30645 3.31285 3.31373 3.31654 3.31788 3.32239 3.32499 3.32700 3.32940 3.33007 3.33440 3.33483 3.33926 3.34085 3.34459 3.34609 3.35017 3.35407 3.35647 3.35847 3.36260 3.36415 3.36633 3.36849 3.37239 3.37675 3.37930 3.38153 3.38245 3.38357 3.38771 3.38817 3.39130 3.39150 3.39405 3.39815 3.39886 3.40136 3.40628 3.41113 3.41352 3.41501 3.41788 3.42160 3.42607 3.42850 3.42968 3.43250 3.43348 3.43879 3.44017 3.44292 3.44389 3.44890 3.44896 3.45085 3.45560 3.45807 3.45944 3.46218 3.46464 3.46633 3.47048 3.47218 3.47461 3.47746 3.47985 3.48003 3.48216 3.48367 3.48553 3.48855 3.49250 3.49303 3.49540 3.49754 3.50107 3.50346 3.50384 3.50744 3.51034 3.51333 3.51695 3.51789 3.52202 3.52260 3.52675 3.52822 3.53083 3.53310 3.53381 3.53679 3.54172 3.54384 3.54641 3.54916 3.55207 3.55459 3.55590 3.55961 3.56076 3.56341 3.56583 3.56907 3.57069 3.57172 3.57439 3.57495 3.57805 3.58088 3.58265 3.58393 3.58531 3.58774 3.59208 3.59336 3.59696 3.59865 3.60255 3.60437 3.60616 3.61200 3.61332 3.61575 3.61747 3.61917 3.62185 3.62341 3.62656 3.62736 3.62936 3.63011 3.63469 3.63742 3.64232 3.64540 3.64904 3.64938 3.65227 3.65642 3.65797 3.65909 3.66147 3.66325 3.66466 3.66661 3.66895 3.67221 3.67441 3.68032 3.68161 3.68429 3.68562 3.68725 3.69015 3.69397 3.69591 3.69969 3.70074 3.70337 3.70678 3.70994 3.71303 3.71382 3.71597 3.71793 3.71968 3.72185 3.72579 3.73087 3.73554 3.73785 3.74029 3.74229 3.74706 3.74776 3.75313 3.75836 3.76177 3.76448 3.76739 3.77056 3.77535 3.77996 3.78331 3.78399 3.78731 3.78956 3.79301 3.79639 3.79963 3.80431 3.80697 3.80839 3.81111 3.81464 3.81703 3.82033 3.82343 3.82436 3.83200 3.83342 3.83829 3.84089 3.84435 3.84735 3.85056 3.85714 3.85816 3.85918 3.86046 3.86592 3.87268 3.87655 3.87720 3.88251 3.88508 3.88668 3.88880 3.89212 3.89584 3.90313 3.90628 3.90926 3.91353 3.91538 3.91907 3.92072 3.92452 3.92489 3.92843 3.93303 3.93906 3.94352 3.94666 3.94931 3.95311 3.95698 3.95944 3.96364 3.96799 3.96948 3.97195 3.97635 3.98154 3.98904 3.99149 3.99420 3.99766 4.00049 4.00512 4.01432 4.01498 4.01636 4.02106 4.02638 4.02950 4.03149 4.03692 4.04032 4.04162 4.04810 4.05187 4.05664 4.06000 4.06210 4.06449 4.07058 4.07264 4.07443 4.07954 4.08150 4.08478 4.08798 4.09232 4.09487 4.09567 4.09889 4.10087 4.10410 4.10541 4.10959 4.11393 4.11813 4.11941 4.12203 4.12586 4.12772 4.12917 4.13198 4.13384 4.13842 4.14076 4.14305 4.14560 4.14677 4.15010 4.15267 4.15554 4.15763 4.16224 4.16451 4.16790 4.17029 4.17445 4.17621 4.17973 4.18445 4.18575 4.18902 4.19277 4.19359 4.19634 4.19779 4.19924 4.20382 4.20745 4.20922 4.21500 4.21733 4.22025 4.22283 4.22605 4.23049 4.23365 4.23863 4.23926 4.24085 4.24219 4.24473 4.24664 4.24859 4.25139 4.25401 4.25581 4.25915 4.25952 4.26352 4.26404 4.26884 4.27135 4.27224 4.27492 4.27886 4.28031 4.28101 4.28235 4.28470 4.28806 4.29049 4.29175 4.29433 4.29693 4.30118 4.30257 4.30364 4.30563 4.30814 4.31236 4.31276 4.31343 4.31596 4.32140 4.32239 4.32615 4.33034 4.33146 4.33459 4.33514 4.33617 4.33936 4.34007 4.34174 4.34436 4.34838 4.34995 4.35230 4.35473 4.36071 4.36107 4.36438 4.36533 4.36847 4.37287 4.37533 4.37679 4.38136 4.38431 4.38664 4.38741 4.38859 4.39288 4.39664 4.40137 4.40507 4.40608 4.40732 4.40885 4.41513 4.41884 4.42060 4.42346 4.42704 4.43097 4.43672 4.43841 4.44218 4.44292 4.44629 4.45057 4.45195 4.45575 4.45712 4.46040 4.46316 4.46825 4.47413 4.47532 4.47868 4.48429 4.48694 4.49029 4.49237 4.49416 4.49526 4.50118 4.50436 4.50611 4.50955 4.51506 4.51692 4.52103 4.52446 4.52553 4.52867 4.53063 4.53438 4.53879 4.53954 4.54748 4.55206 4.55385 4.56393 4.56685 4.56971 4.57382 4.57969 4.58252 4.58310 4.58814 4.59375 4.59842 4.60078 4.61163 4.61512 4.61581 4.61840 4.62211 4.62807 4.63663 4.64053 4.64359 4.64508 4.65121 4.65312 4.65676 4.65925 4.66406 4.66870 4.67268 4.67406 4.67623 4.68173 4.68715 4.69037 4.69298 4.69572 4.69719 4.70206 4.70632 4.71069 4.71545 4.71693 4.72291 4.72650 4.73024 4.73374 4.73576 4.73644 4.73991 4.74153 4.74959 4.75283 4.75750 4.75853 4.75921 4.76649 4.76861 4.76971 4.77156 4.77373 4.77491 4.78256 4.78761 4.79139 4.79391 4.79637 4.80316 4.80408 4.80721 4.81333 4.81733 4.82079 4.82442 4.82734 4.83033 4.83255 4.83739 4.84033 4.84524 4.84850 4.85231 4.85342 4.86018 4.86251 4.86421 4.86877 4.87796 4.88171 4.89147 4.89530 4.90083 4.90253 4.90848 4.91142 4.91449 4.91762 4.92056 4.93115 4.93329 4.93877 4.94146 4.94368 4.94670 4.95037 4.95277 4.95703 4.96234 4.96430 4.96672 4.97294 4.97403 4.98068 4.98538 4.98782 5.00053 5.00120 5.00308 5.00756 5.01208 5.02033 5.02146 5.02820 5.03556 5.03772 5.04314 5.04435 5.05114 5.05623 5.06020 5.06615 5.06861 5.07202 5.08003 5.08194 5.08545 5.09398 5.09634 5.10059 5.10403 5.11312 5.11704 5.12295 5.12660 5.13410 5.14068 5.14526 5.14780 5.14957 5.15191 5.15655 5.16178 5.16380 5.16731 5.17076 5.17361 5.17629 5.18001 5.18456 5.19961 5.20026 5.20812 5.21397 5.22173 5.22304 5.22785 5.23325 5.23573 5.24210 5.24690 5.25269 5.25831 5.26351 5.26693 5.26855 5.27262 5.27850 5.28667 5.28917 5.30044 5.30261 5.31383 5.32050 5.32397 5.32834 5.33296 5.33658 5.34106 5.34530 5.35245 5.35902 5.35960 5.36399 5.37196 5.37600 5.37908 5.38577 5.38822 5.39348 5.39543 5.39645 5.40111 5.40504 5.40732 5.41020 5.41246 5.41656 5.42084 5.42547 5.42819 5.42870 5.43050 5.43489 5.43771 5.44351 5.44471 5.44880 5.45228 5.45658 5.45954 5.46387 5.46530 5.47109 5.47260 5.47672 5.47789 5.48264 5.48715 5.48978 5.49676 5.50383 5.50881 5.51302 5.51596 5.52989 5.53159 5.53381 5.53769 5.54278 5.54538 5.54930 5.55124 5.56046 5.56331 5.56819 5.57289 5.57595 5.58184 5.58509 5.58915 5.58994 5.59388 5.59605 5.60332 5.61050 5.61242 5.61899 5.62386 5.63428 5.63631 5.64332 5.64998 5.65248 5.65456 5.65986 5.66358 5.66576 5.67347 5.68030 5.68346 5.69415 5.70177 5.70353 5.70954 5.71274 5.71697 5.72315 5.72955 5.73112 5.73461 5.73987 5.74240 5.74624 5.75031 5.75233 5.75570 5.76099 5.76663 5.76731 5.77286 5.77538 5.77969 5.78510 5.78637 5.79031 5.79552 5.80100 5.80680 5.80773 5.81427 5.81971 5.82149 5.82696 5.82926 5.83686 5.84172 5.84731 5.85301 5.85799 5.86636 5.86949 5.87808 5.87867 5.88973 5.90189 5.90610 5.91890 5.92548 5.93233 5.94216 5.95495 5.96375 5.97027 5.97846 5.98138 5.99083 5.99980 6.00417 6.01194 6.02008 6.03206 6.03592 6.04309 6.05629 6.06187 6.07203 6.08658 6.08987 6.10470 6.13970 6.15242 6.16056 6.22324 6.26094 6.27091 6.36476 6.37412 6.39749 6.49560 6.53563 6.54336 6.55688 6.56497 6.61732 6.83637 6.86645 6.92652 6.97346 7.02180 7.05910 7.21299 7.40311 7.55669 7.57682 7.64539 13.00078 13.00160 13.00200 13.00299 13.00434 13.00502 13.00779 13.01451 13.06275 13.20012 13.22053 13.22555 13.23876 13.27984 13.34075 13.57243 23.22422 23.25427 23.27353 23.30568 23.31143 23.33942 23.36013 23.36511 23.38381 23.41156 23.45987 23.50032 23.54383 23.56745 23.57582 23.58826 23.60037 23.66835 23.68631 23.75338 23.81371 23.87882 23.88996 23.89917 23.90378 23.91277 23.94571 23.96564 23.99838 24.00400 24.02748 24.04739 24.04965 24.12244 24.12621 33.45834 33.65488 44.65950 44.83757 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 O C C H H H H C H H C C C C H H O C H H H H H H H H H -1.773624 0.613468 0.527098 1.421702 0.046413 2.124624 -0.138818 0.021559 -0.181102 0.012016 -0.587313 0.212843 -1.341307 0.220939 0.223383 0.189419 -0.270201 -0.009274 -0.244215 0.095632 -0.291478 -0.006349 0.121962 1.692273 0.107491 -0.968707 0.288034 0.090482 -0.114917 -1.364545 0.218818 0.213981 0.209655 -0.406206 0.014985 -0.177246 -0.013300 -0.182781 0.055570 -0.246552 -0.044594 0.215098 1.477195 0.227138 -1.336813 0.215657 0.210420 0.215756 -1.011080 0.227557 0.183732 -0.194896 1.586977 0.100149 -1.485022 0.179768 0.238003 0.256452 -1.121244 0.026252 0.186227 0.250068 -0.951085 -0.091477 0.156381 0.250183 -0.389849 -0.732748 0.270603 0.113156 0.207507 -0.423237 0.203869 -0.308033 0.128455 0.014206 0.030937 2.196622 -1.453864 -1.027082 0.286248 0.055405 -0.518790 -0.351941 0.143243 0.154194 0.168153 0.117139 0.165242 -0.088990 0.212843 0.257471 0.198024 -0.00000 8.1230 5.4641 0.6587 9.8119 -197.1443 -250.4266 -247.9826 5.9524 26.3374 10.2558 34.7069 -18.5754 -16.1314 5.9524 26.3374 10.2558 -2643.7196 -23.6248 -2105.9291 -952.0302 14.5174 -534.9854 -859.4707 55.2169 -697.0641 2.8627 -30075.6401 -8650.2787 -22922.0327 1058.3747 -8320.9166 456.2743 -547.7589 -8896.7672 -282.1694 -6475.4716 -8429.3007 -5340.4793 -117.9598 -3014.7476 201.2787 GINC-G1NODER28 ROOT 29-Oct-2023 0 Title 0 1 Version=ES64L-G16RevB.01 HF=-3267.0005631 RMSD=7.905e-07 Dipole=3.1958405,2.1497576,0.25914 Quadrupole=25.8036991,-13.8103764,-11.9933227,4.4254374,19.5812194,7.6249523 PG=C01 [X(C35H53Cu1N2O2)] 0 3.215956 -0.537779 3.501205 0 5.129829 1.683813 3.564557 0 6.131839 -0.207934 3.573157 0 6.2591 -1.508106 6.147255 0 6.307982 -0.439637 5.934802 0 4.890963 0.344049 3.525272 0 6.488339 1.957028 3.644809 0 6.866955 2.962547 3.690463 0 7.121622 0.762351 3.644786 0 8.165935 0.510324 3.693664 0 6.370486 -1.626804 3.59688 0 6.473503 -2.261199 4.843246 0 7.338975 -1.809526 7.193341 0 7.192748 -1.179977 8.074433 0 8.340224 -1.616043 6.801216 0 7.303893 -2.848806 7.527066 0 6.702609 -3.636987 4.845285 0 6.778858 -4.165311 5.786902 0 6.813573 -4.343362 3.65509 0 6.986612 -5.412752 3.677756 0 6.685019 -3.691104 2.437302 0 6.747557 -4.259867 1.518252 0 6.455624 -2.315623 2.380213 0 6.238384 -1.62797 1.04181 0 6.179666 -0.553474 1.217766 0 4.896312 -2.065479 0.434358 0 4.893259 -3.135838 0.215401 0 4.705873 -1.532818 -0.49959 0 4.0719 -1.864453 1.121193 0 7.397557 -1.867479 0.066097 0 7.487411 -2.921483 -0.205797 0 8.351064 -1.549317 0.494375 0 7.235566 -1.303954 -0.856195 0 4.082553 2.671508 3.554086 0 3.771883 3.301788 2.337803 0 2.7224 4.218871 2.342003 0 2.445258 4.723211 1.426194 0 2.015989 4.490486 3.507676 0 1.197858 5.2006 3.487327 0 2.350026 3.856943 4.693955 0 1.788778 4.076459 5.593225 0 3.394597 2.931551 4.746013 0 3.737547 2.245391 6.05961 0 4.582793 1.579919 5.885365 0 4.170126 3.263169 7.124908 0 5.012447 3.867532 6.779588 0 4.475324 2.746938 8.0386 0 3.355137 3.942674 7.385027 0 2.572272 1.37836 6.557372 0 1.6881 1.984056 6.770433 0 2.851525 0.860553 7.477957 0 2.294576 0.62553 5.817408 0 4.50391 2.940779 1.052454 0 5.518997 2.640223 1.317924 0 4.62677 4.108577 0.068443 0 3.66032 4.387032 -0.357631 0 5.274597 3.823681 -0.763747 0 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