Gaussian 16 3-Jun-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymmcphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 617.7962031999999 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;104,72,97,85,86,76,78,77,80,69,100,70,71,68,67,103;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);(4,5)(6,7,8,9)(12,13);/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;14.4;/rA:107nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHF2B4CCCCHHHCCCHCHHHHCCHHHHHHHHHHCHHCHHOCHHH/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;s68;s68;s68;s69;s69;s69;s70;s70;s70;s71;s71;s71;s72;s72;s76;s76;s76s78;s77s80;s77;s77;s78;s78;s80;s80;s85;s85;s86;s86;s72;s97;s97;s97;s100;s100;s100;s103;s104;s104;s104;/rC:3.7326,.4238,5.5095;4.7756,2.7013,7.0344;5.8847,.9147,7.4402;4.9953,-.8712,9.5165;5.1319,.2028,9.6527;4.8235,1.3797,6.7321;5.7869,3.057,7.9138;5.907,4.0657,8.2668;6.4907,1.9295,8.1664;7.351,1.7508,8.7863;6.3384,-.4517,7.3894;5.9344,-1.3273,8.4096;5.2767,-1.5329,10.8697;4.659,-1.0703,11.6429;6.3233,-1.4225,11.1621;5.0377,-2.5984,10.8624;6.3658,-2.65,8.3244;6.0709,-3.3615,9.0838;7.1612,-3.0748,7.2671;7.4816,-4.1085,7.2172;7.5399,-2.1869,6.2722;8.1519,-2.5352,5.4498;7.1354,-.8508,6.3087;7.5432,.0988,5.1922;7.1452,1.0877,5.4203;6.9382,-.3373,3.8498;7.3154,-1.3152,3.5424;7.1906,.3802,3.0663;5.8495,-.4058,3.9052;9.0693,.2351,5.0967;9.5419,-.7133,4.8314;9.4983,.569,6.0444;9.3361,.9647,4.328;3.8204,3.6068,6.4485;4.1703,4.2586,5.2572;3.2067,5.0799,4.6734;3.4285,5.5855,3.7427;1.9555,5.236,5.2532;1.2153,5.8651,4.7738;1.6411,4.5803,6.4347;.656,4.7023,6.8662;2.5701,3.7505,7.0633;2.2015,2.9988,8.333;3.1097,2.5479,8.735;1.6386,3.9269,9.4172;2.3287,4.7438,9.6409;1.4672,3.3658,10.3391;.6839,4.3661,9.12;1.2263,1.8567,8.014;.2894,2.2416,7.6053;.9938,1.2837,8.9145;1.6505,1.1743,7.2783;5.5185,4.0468,4.5834;6.18,3.5511,5.2949;6.1894,5.3706,4.1943;5.6339,5.8933,3.4127;7.1945,5.1824,3.8093;6.2747,6.042,5.0518;5.3815,3.1194,3.366;4.9781,2.146,3.6484;6.356,2.9593,2.8983;4.7131,3.5505,2.6179;3.5349,-1.0968,9.0912;3.3132,-.5942,8.1488;2.8524,-.711,9.8519;3.3303,-2.1615,8.9572;2.8411,-.5445,4.1481;1.2796,-.5055,3.6898;.604,-1.6336,4.6311;1.2931,-.7993,2.1019;.7794,1.0242,3.8738;.5325,-1.2854,6.1202;1.1661,-2.5707,4.5092;-.4107,-1.8593,4.2798;1.6396,-1.8216,1.8934;-.1624,-.7045,1.5834;2.2725,.1629,1.396;-.6893,1.082,3.397;.7841,1.3313,4.9293;1.7131,2.0042,3.1324;-.0867,-.3913,6.2528;1.5331,-1.0082,6.4759;-.7188,-1.5544,1.9929;-.1917,-.8269,.492;-.9147,.5926,1.952;2.0166,1.6589,1.662;2.2713,-.0053,.31;3.2819,-.0834,1.7423;-1.0859,2.1027,3.4877;-1.29,.464,4.0744;2.662,2.0314,3.678;1.323,3.0288,3.186;-1.9878,.4391,1.7906;-.6299,1.3858,1.2594;2.8908,2.2349,1.3353;1.1949,2.002,1.0315;-.0073,-2.4011,7.0174;.6672,-3.2625,6.9868;-.9768,-2.7442,6.6425;-.1664,-1.9529,8.4573;.7868,-1.5621,8.8401;-.9024,-1.1364,8.5215;-.5912,-3.0504,9.2613;-.7544,-2.6958,10.6191;-1.076,-3.5888,11.1569;.1857,-2.3378,11.0641;-1.5167,-1.9141,10.7497;/R:/0/N:13,63,26,30,45,49,55,59,104,72,97,85,86,19,38,76,78,77,80,17,21,40,36,69,9,7,100,4,24,43,53,70,71,12,23,42,35,11,34,6,68,1,67,3,2,103/E:(1,2,3,4,5,6,7,8)(12,13)(14,15)(16,17,18,19)(20,21,22,23)(25,26)(28,29,30,31)(32,33)(34,35,36,37)(38,39)(44,45)/CRV:14.3,15.3,20.3,21.3,22.3,23.3,25.3,26.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.4,43.2 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2818251.1.iqtc09bis.q/Gau-61819.inp" -scrdir="/scratch/2818251.1.iqtc09bis.q/" mem=15000MB nprocshared=7 #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=-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 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 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 19 11 12 12 12 12 1 1 1 12 12 12 1 12 1 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 12 1 1 16 12 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 18.9984033 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 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 1 3 0 0 0 0 1 1 1 0 0 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 0 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 -0.0000000 -0.0000000 -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= 2775 RedAO= T EigKep= 1.05D-06 NBF= 2775 NBsUse= 2734 1.00D-06 EigRej= 9.85D-07 NBFU= 2734 (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 73 74 75 79 81 82 83 84 87 88 89 90 91 92 93 94 95 96 98 99 101 102 105 106 107 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 68 S 6 1.00 8.5648660687e+03 1.2841516263e+03 2.9227871604e+02 8.2775469176e+01 2.7017939269e+01 9.8149619660e+00 2.2837198155e-04 1.7682576447e-03 9.1407080516e-03 3.6342638989e-02 1.1063458441e-01 2.3367344321e-01 S 2 1.00 3.9318559059e+00 1.6595599712e+00 4.1818777978e-01 2.2325473798e-01 S 1 1.00 3.5762965239e-01 1.0000000000e+00 S 1 1.00 1.4246277496e-01 1.0000000000e+00 S 1 1.00 6.0560594768e-02 1.0000000000e+00 S 1 1.00 3.1334737069e-02 1.0000000000e+00 P 4 1.00 2.2453875803e+01 5.1045058330e+00 1.4986081344e+00 5.0927831315e-01 5.0265575179e-03 3.2801738965e-02 1.3151230768e-01 3.3197167769e-01 P 1 1.00 1.8147077798e-01 4.7314319570e-01 P 1 1.00 6.4621893904e-02 2.5802783943e-01 D 1 1.00 6.6100000000e-01 1.0000000000e+00 D 1 1.00 1.9900000000e-01 1.0000000000e+00 D 1 1.00 5.9549085820e-02 1.0000000000e+00 F 1 1.00 4.9000000000e-01 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 69 70 71 72 76 77 78 80 85 86 97 100 104 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+00 103 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 67 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 107 107 107 1.00e+00 60 T Grimme-D3 -0.1711969817 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.7962031999999 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;104,72,97,85,86,76,78,77,80,69,100,70,71,68,67,103;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);(4,5)(6,7,8,9)(12,13);/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;14.4;/rA:107nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHF2B4CCCCHHHCCCHCHHHHCCHHHHHHHHHHCHHCHHOCHHH/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;s68;s68;s68;s69;s69;s69;s70;s70;s70;s71;s71;s71;s72;s72;s76;s76;s76s78;s77s80;s77;s77;s78;s78;s80;s80;s85;s85;s86;s86;s72;s97;s97;s97;s100;s100;s100;s103;s104;s104;s104;/rC:3.7326,.4238,5.5095;4.7756,2.7013,7.0344;5.8847,.9147,7.4402;4.9953,-.8713,9.5165;5.1319,.2028,9.6527;4.8235,1.3797,6.7322;5.7869,3.057,7.9138;5.907,4.0657,8.2667;6.4907,1.9295,8.1664;7.351,1.7508,8.7863;6.3384,-.4517,7.3894;5.9344,-1.3273,8.4096;5.2766,-1.5329,10.8696;4.659,-1.0703,11.6429;6.3233,-1.4225,11.1621;5.0377,-2.5984,10.8624;6.3658,-2.65,8.3244;6.0709,-3.3615,9.0838;7.1612,-3.0748,7.2671;7.4816,-4.1085,7.2173;7.5399,-2.1869,6.2722;8.1519,-2.5352,5.4498;7.1354,-.8508,6.3087;7.5432,.0988,5.1922;7.1452,1.0877,5.4203;6.9382,-.3373,3.8498;7.3154,-1.3152,3.5424;7.1906,.3802,3.0662;5.8495,-.4058,3.9052;9.0693,.2351,5.0967;9.5419,-.7133,4.8314;9.4983,.569,6.0444;9.3361,.9647,4.328;3.8204,3.6068,6.4485;4.1703,4.2586,5.2572;3.2067,5.0799,4.6734;3.4285,5.5855,3.7427;1.9555,5.236,5.2532;1.2153,5.8651,4.7738;1.6411,4.5803,6.4347;.656,4.7023,6.8662;2.5701,3.7505,7.0633;2.2015,2.9988,8.333;3.1097,2.5479,8.7351;1.6386,3.9269,9.4172;2.3287,4.7437,9.6409;1.4672,3.3658,10.3391;.6839,4.3661,9.12;1.2263,1.8567,8.014;.2895,2.2416,7.6053;.9938,1.2837,8.9145;1.6505,1.1743,7.2783;5.5185,4.0467,4.5834;6.18,3.5511,5.2949;6.1894,5.3706,4.1942;5.6339,5.8933,3.4127;7.1945,5.1824,3.8093;6.2747,6.042,5.0518;5.3815,3.1194,3.366;4.9781,2.146,3.6484;6.356,2.9593,2.8983;4.7131,3.5505,2.6179;3.5349,-1.0968,9.0912;3.3132,-.5942,8.1488;2.8524,-.711,9.8519;3.3303,-2.1615,8.9572;2.8411,-.5445,4.1481;1.2796,-.5055,3.6899;.604,-1.6336,4.6311;1.2931,-.7993,2.1019;.7794,1.0242,3.8738;.5325,-1.2854,6.1202;1.1661,-2.5707,4.5092;-.4107,-1.8593,4.2798;1.6396,-1.8216,1.8934;-.1624,-.7045,1.5834;2.2725,.1629,1.396;-.6893,1.082,3.397;.7841,1.3313,4.9293;1.7131,2.0042,3.1323;-.0867,-.3913,6.2528;1.533,-1.0082,6.4759;-.7188,-1.5544,1.9929;-.1917,-.8269,.492;-.9147,.5926,1.952;2.0166,1.6589,1.662;2.2713,-.0053,.3101;3.2819,-.0834,1.7423;-1.0859,2.1027,3.4877;-1.29,.464,4.0744;2.662,2.0314,3.678;1.3229,3.0288,3.186;-1.9878,.4391,1.7906;-.6299,1.3858,1.2594;2.8908,2.2349,1.3353;1.1949,2.002,1.0315;-.0073,-2.4011,7.0174;.6672,-3.2625,6.9868;-.9767,-2.7442,6.6425;-.1664,-1.9529,8.4573;.7868,-1.5621,8.8401;-.9025,-1.1364,8.5215;-.5912,-3.0504,9.2613;-.7544,-2.6958,10.6191;-1.076,-3.5888,11.1569;.1857,-2.3378,11.0641;-1.5167,-1.9141,10.7497;/R:/0/N:13,63,26,30,45,49,55,59,104,72,97,85,86,19,38,76,78,77,80,17,21,40,36,69,9,7,100,4,24,43,53,70,71,12,23,42,35,11,34,6,68,1,67,3,2,103/E:(1,2,3,4,5,6,7,8)(12,13)(14,15)(16,17,18,19)(20,21,22,23)(25,26)(28,29,30,31)(32,33)(34,35,36,37)(38,39)(44,45)/CRV:14.3,15.3,20.3,21.3,22.3,23.3,25.3,26.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.4,43.2 0.0681777 0.0639689 0.0520641 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= 2825 2796 2803 2809 2825 MxSgAt= 107 MxSgA2= 107. 1 Closed 1 1 1 -3509.14317119793 -3508.44487681581 0.698294382122 -3511.22615945447 -2.781282638656 -3511.89669701973 -0.670537565265 -3511.96556358728 -0.068866567550 -3511.98857896677 -0.023015379487 -3511.99011914456 -0.001540177791 -3511.99038573161 -0.000266587049 -3511.99041892772 -0.000033196107 -3511.99042031317 -0.000001385455 -3511.99042080572 -0.000000492544 -3511.99042087799 -0.000000072279 -3511.99042076373 0.000000114262 -3511.99042080458 -0.000000040847 -3511.99042083985 -0.000000035265 -3511.99042078127 0.000000058573 -3511.99042065451 0.000000126760 -3511.99042047944 0.000000175069 -3511.99042048950 -0.000000010052 -3511.99042054450 -0.000000055006 -3511.99042058678 -0.000000042281 -3511.99042057617 0.000000010612 -3511.99042056710 0.000000009075 -3511.99042057737 -0.000000010277 -3511.99042058180 -0.000000004426 -3511.99042057325 0.000000008547 -3511.99042057305 0.000000000204 -3511.99042057 27 3.498953725273e+03 -2.298433025051e+04 8.616712484127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1966080000 LenX= 1946545285 LenY= 1936795279 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. PT673356.400S Sun Jun 4 09:35:29 2023 -24.61513 -19.11861 -14.39803 -14.39748 -10.24344 -10.22977 -10.22893 -10.22793 -10.22557 -10.20215 -10.19804 -10.19667 -10.19646 -10.19403 -10.19392 -10.18831 -10.18668 -10.18647 -10.18537 -10.18332 -10.18045 -10.17971 -10.17966 -10.17719 -10.17687 -10.16461 -10.16447 -10.16352 -10.16326 -10.16195 -10.15936 -10.15934 -10.15781 -10.14182 -10.13668 -10.13096 -10.13091 -10.13063 -10.12879 -10.12766 -10.12522 -10.10074 -10.09668 -10.09553 -6.66840 -4.27919 -2.77620 -2.77112 -2.76916 -1.11218 -1.06414 -1.02089 -0.96027 -0.88271 -0.86516 -0.82537 -0.82348 -0.80147 -0.79515 -0.79273 -0.78823 -0.77267 -0.76321 -0.74119 -0.73567 -0.73559 -0.73343 -0.71755 -0.70721 -0.69064 -0.68912 -0.68723 -0.68681 -0.66999 -0.65590 -0.65029 -0.64282 -0.64134 -0.63950 -0.63599 -0.60968 -0.60299 -0.59238 -0.59141 -0.58584 -0.56063 -0.55842 -0.55125 -0.54893 -0.54427 -0.52762 -0.52526 -0.51836 -0.50797 -0.50162 -0.49716 -0.47700 -0.47561 -0.47105 -0.47029 -0.46711 -0.46428 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23.86278 23.89140 23.89831 23.90942 23.91350 23.92238 23.96926 23.98127 23.99848 24.02331 24.03525 24.05503 24.06810 24.11753 24.12897 33.47860 33.64887 44.66028 58.10470 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 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 F B C C C C H H H C C C H C H H H H C C H H H H H H H H H H C H H C H H O C H H H -0.440388 0.491034 0.483303 1.535846 0.106545 1.909622 -0.145365 -0.001496 -0.132049 0.008122 -0.538434 0.038591 -1.464562 0.233761 0.259718 0.177869 -0.193784 0.017272 -0.206523 0.094080 -0.276718 -0.016085 0.165055 1.478379 0.201769 -0.904139 0.227589 0.157478 -0.143393 -1.332476 0.214913 0.208834 0.217700 -0.447699 0.195820 -0.200036 -0.053139 -0.189506 0.065105 -0.258747 -0.043595 0.076269 1.604578 0.064968 -1.369287 0.242881 0.217916 0.201340 -1.091975 0.239236 0.232342 -0.089023 1.368244 0.048534 -1.349803 0.191248 0.218586 0.240995 -1.045869 -0.134657 0.211981 0.246091 -1.045222 -0.048539 0.197928 0.236305 -0.533622 -0.641254 -0.375210 0.604777 0.635655 0.523847 0.115313 0.248411 0.095112 -0.720068 -0.611808 -0.679746 0.025342 -0.209940 0.168397 -0.509067 0.160071 0.210542 -0.414990 -0.335885 0.237559 0.031729 0.182201 0.181747 0.118558 0.037296 0.185457 0.116428 0.093523 0.150707 -0.299412 0.024443 0.013691 0.162570 0.008646 0.218998 -0.510392 -0.302765 0.152108 0.113429 0.162267 -0.00000 10.0887 6.4550 8.7503 14.8329 -224.3967 -284.0979 -195.8581 13.3177 79.3585 39.4322 10.3875 -49.3137 38.9261 13.3177 79.3585 39.4322 -2508.8959 -573.2635 -4283.8185 -887.2999 -143.3826 -1263.8451 -366.1647 48.5201 -1701.1624 81.0089 -30901.7061 -11481.3152 -65026.3604 -2216.4768 -15551.0520 -2640.1411 -2306.5725 -13475.7020 -871.7298 -6917.1090 -14405.3057 -14010.5320 -318.4222 -5478.4118 -243.8022 GINC-G1NODER28 G1FRANK 04-Jun-2023 0 Title 0 1 Version=ES64L-G16RevB.01 HF=-3511.9904206 RMSD=4.250e-07 Dipole=3.9691873,2.5395754,3.4426386 Quadrupole=7.7228724,-36.6635096,28.9406372,9.9013924,59.0010672,29.3168905 PG=C01 [X(C40H61B1Cu1F1N2O1)] 0 3.732589 0.42378 5.5095 0 4.77565 2.701281 7.0344 0 5.884698 0.914689 7.440178 0 4.995305 -0.871253 9.516474 0 5.131857 0.202814 9.652734 0 4.82352 1.379673 6.732151 0 5.786934 3.057037 7.913756 0 5.906957 4.065724 8.266745 0 6.490678 1.929486 8.166411 0 7.35103 1.750812 8.786331 0 6.338407 -0.451743 7.389371 0 5.934411 -1.327294 8.409618 0 5.276649 -1.532933 10.869646 0 4.659035 -1.070269 11.642871 0 6.323286 -1.422532 11.162104 0 5.037665 -2.598381 10.862371 0 6.365829 -2.650042 8.324417 0 6.07087 -3.361509 9.083764 0 7.161168 -3.074763 7.267091 0 7.481572 -4.108512 7.217253 0 7.539903 -2.186864 6.272181 0 8.15186 -2.535188 5.44983 0 7.135367 -0.85077 6.308688 0 7.543207 0.098839 5.19225 0 7.14517 1.087679 5.420287 0 6.938215 -0.337325 3.849793 0 7.315425 -1.315216 3.542366 0 7.190622 0.380171 3.066247 0 5.849539 -0.405784 3.90519 0 9.069335 0.235122 5.096705 0 9.541862 -0.713294 4.831415 0 9.49834 0.568997 6.04443 0 9.336064 0.964659 4.328041 0 3.820381 3.606773 6.448509 0 4.170251 4.258565 5.257186 0 3.206695 5.079935 4.673371 0 3.428502 5.585549 3.74272 0 1.955458 5.235966 5.25321 0 1.215308 5.865114 4.7738 0 1.64106 4.580292 6.434678 0 0.656019 4.702292 6.866231 0 2.570099 3.750486 7.063299 0 2.201498 2.998836 8.332966 0 3.109713 2.547933 8.735052 0 1.638604 3.926858 9.417184 0 2.328656 4.743746 9.640918 0 1.467247 3.365761 10.339125 0 0.683927 4.366109 9.119987 0 1.226344 1.856731 8.014041 0 0.289453 2.241614 7.605322 0 0.993798 1.283676 8.914463 0 1.650535 1.174257 7.278332 0 5.51853 4.046748 4.583418 0 6.180044 3.551146 5.294886 0 6.189367 5.370584 4.194245 0 5.633873 5.893268 3.412699 0 7.194505 5.182418 3.809327 0 6.274714 6.041957 5.051768 0 5.381483 3.119429 3.365953 0 4.978114 2.14599 3.648361 0 6.355989 2.95934 2.898265 0 4.713092 3.550505 2.617932 0 3.534877 -1.096796 9.091193 0 3.313185 -0.59416 8.14878 0 2.852417 -0.710974 9.851865 0 3.330278 -2.161542 8.957157 0 2.841123 -0.544491 4.148103 0 1.279555 -0.505455 3.689852 0 0.604 -1.633591 4.631061 0 1.293097 -0.799285 2.101873 0 0.779422 1.024214 3.873755 0 0.532456 -1.285387 6.120181 0 1.166097 -2.570674 4.509247 0 -0.410704 -1.85928 4.279756 0 1.639615 -1.821646 1.893383 0 -0.162403 -0.70453 1.583425 0 2.272547 0.162902 1.395983 0 -0.689305 1.081956 3.39703 0 0.784077 1.331276 4.929277 0 1.713108 2.004245 3.132348 0 -0.086685 -0.391266 6.252821 0 1.533048 -1.008194 6.475862 0 -0.718849 -1.554369 1.992873 0 -0.191716 -0.826873 0.491993 0 -0.914702 0.592604 1.951957 0 2.016641 1.658942 1.661985 0 2.271328 -0.005349 0.310053 0 3.281893 -0.083387 1.742292 0 -1.085937 2.102707 3.487673 0 -1.289971 0.464026 4.074384 0 2.661953 2.031432 3.678024 0 1.322947 3.028845 3.186 0 -1.987824 0.439109 1.790565 0 -0.629944 1.385839 1.259424 0 2.89081 2.234886 1.335281 0 1.194899 2.001987 1.031476 0 -0.007329 -2.401129 7.017432 0 0.667153 -3.262541 6.98677 0 -0.976745 -2.74421 6.642518 0 -0.166404 -1.952889 8.457261 0 0.786834 -1.562102 8.84015 0 -0.902453 -1.136404 8.521507 0 -0.591191 -3.050429 9.261264 0 -0.75439 -2.695844 10.619094 0 -1.075997 -3.588784 11.156916 0 0.185683 -2.337837 11.064144 0 -1.516687 -1.914137 10.749727