Gaussian 16 28-Aug-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 675.9185191999995 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;78,79,80,81,82,83,84,85,86,69;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);(2,3)(4,5,6,7,8,9);/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;1.3,10.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFFFFHHNO1O1/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s79;s79;s79;s80;s80;s80;s77;s77;s77;s89;s89;/rC:2.1953,-1.2054,4.3749;3.3206,.6108,6.3901;4.5937,-1.0926,6.1525;3.9558,-3.4746,7.6434;4.0268,-2.4766,8.0791;3.4407,-.5465,5.6936;4.3799,.7882,7.267;4.4574,1.6514,7.9036;5.1874,-.2873,7.1143;6.1114,-.5564,7.5943;5.1205,-2.3448,5.6734;4.8401,-3.5096,6.4051;4.3874,-4.4666,8.7288;3.7993,-4.3033,9.6347;5.4427,-4.3492,8.9855;4.2261,-5.5029,8.4246;5.3409,-4.7115,5.907;5.1445,-5.635,6.4348;6.0767,-4.7454,4.7291;6.4508,-5.6916,4.3567;6.325,-3.5792,4.0214;6.8866,-3.6248,3.097;5.8492,-2.3482,4.4774;6.0891,-1.086,3.6632;5.7146,-.2353,4.2331;5.3001,-1.136,2.3458;5.6418,-1.9566,1.7108;5.4221,-.2045,1.7887;4.233,-1.2836,2.5312;7.5818,-.8375,3.4091;8.0255,-1.6238,2.7946;8.1412,-.7889,4.3463;7.7223,.1099,2.8828;2.2366,1.5374,6.1841;2.4118,2.5609,5.2412;1.3393,3.4254,5.0252;1.4222,4.2138,4.2901;.1427,3.2621,5.7105;-.6866,3.9268,5.5059;-.0059,2.2294,6.625;-.953,2.102,7.1331;1.0382,1.3397,6.8831;.8342,.1762,7.8414;1.7898,-.3341,7.968;.3794,.6441,9.2302;1.0791,1.366,9.6578;.3138,-.2073,9.912;-.6063,1.1131,9.1954;-.1533,-.8396,7.2462;-1.1388,-.3931,7.0961;-.2711,-1.7007,7.9073;.1945,-1.2067,6.2794;3.6789,2.6792,4.408;4.4436,2.0453,4.8582;4.2366,4.107,4.3757;3.5582,4.7978,3.8711;5.1861,4.1284,3.8352;4.4124,4.4876,5.3844;3.4247,2.1484,2.9876;3.0679,1.116,3.0114;4.3439,2.1741,2.3975;2.6753,2.7549,2.4738;2.4867,-3.7003,7.2479;2.1545,-2.9708,6.508;1.8362,-3.6166,8.1218;2.3465,-4.6923,6.813;.7285,-1.7813,3.0548;.1918,-1.8397,3.9953;.0222,-4.3584,4.0487;1.4027,-2.5703,2.7464;.3673,-.6807,2.0808;1.2452,-.4157,1.4823;-.3928,-1.0124,1.3662;-.1527,.5716,2.7952;-1.0006,.3143,3.432;.6254,.9813,3.4442;-.5858,1.6302,1.7884;-.5054,-3.7129,3.1483;-1.8961,-3.0754,3.425;-.2918,-4.1976,1.6882;-1.9226,-2.5233,4.652;-2.274,-2.1258,2.5459;-2.8543,-4.0339,3.3997;-1.009,-5.3293,1.476;-.6645,-3.3195,.7361;.9993,-4.5058,1.4748;.2166,1.9139,1.1129;-1.4614,1.3104,1.2244;-.9982,2.8963,2.4966;-.3139,3.8992,2.3291;-1.9844,2.8432,3.2171;/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;78,79,80,81,82,83,84,85,86,69/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);(2,3)(4,5,6,7,8,9)/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;1.3,10.1 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3240578.1.iqtc09.q/Gau-44749.inp" -scrdir="/scratch/3240578.1.iqtc09.q/" mem=8GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empi 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title 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 19 19 19 19 19 19 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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= 2544 RedAO= T EigKep= 1.05D-06 NBF= 2544 NBsUse= 2511 1.00D-06 EigRej= 9.55D-07 NBFU= 2511 (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 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 81 82 83 84 85 86 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 91 91 91 1.00e+00 60 T Grimme-D3 -0.1493508372 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 0 675.9185191999995 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;78,79,80,81,82,83,84,85,86,69;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);(2,3)(4,5,6,7,8,9);/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;1.3,10.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCFFFFFFHHNO1O1/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s79;s79;s79;s80;s80;s80;s77;s77;s77;s89;s89;/rC:2.1953,-1.2054,4.3749;3.3206,.6108,6.3901;4.5937,-1.0926,6.1525;3.9558,-3.4746,7.6434;4.0268,-2.4766,8.0791;3.4407,-.5465,5.6936;4.3799,.7882,7.267;4.4574,1.6514,7.9036;5.1874,-.2873,7.1143;6.1114,-.5564,7.5943;5.1205,-2.3448,5.6734;4.8401,-3.5096,6.4051;4.3874,-4.4666,8.7288;3.7993,-4.3033,9.6347;5.4427,-4.3492,8.9855;4.2261,-5.5029,8.4246;5.3409,-4.7116,5.907;5.1445,-5.635,6.4348;6.0767,-4.7454,4.7291;6.4508,-5.6916,4.3567;6.325,-3.5792,4.0214;6.8866,-3.6248,3.097;5.8492,-2.3482,4.4774;6.0891,-1.086,3.6632;5.7146,-.2353,4.2331;5.3001,-1.136,2.3458;5.6418,-1.9566,1.7108;5.4221,-.2045,1.7887;4.233,-1.2836,2.5312;7.5818,-.8375,3.4091;8.0255,-1.6238,2.7946;8.1412,-.7889,4.3463;7.7223,.1099,2.8828;2.2366,1.5374,6.1841;2.4118,2.5609,5.2412;1.3393,3.4254,5.0252;1.4222,4.2138,4.2901;.1427,3.2621,5.7105;-.6866,3.9268,5.5059;-.0059,2.2294,6.625;-.953,2.102,7.1331;1.0382,1.3397,6.8831;.8342,.1762,7.8414;1.7898,-.3341,7.968;.3794,.6441,9.2302;1.0791,1.366,9.6577;.3138,-.2073,9.912;-.6063,1.1131,9.1954;-.1533,-.8396,7.2462;-1.1388,-.3931,7.0961;-.2711,-1.7007,7.9073;.1945,-1.2067,6.2794;3.6789,2.6792,4.408;4.4436,2.0453,4.8582;4.2366,4.107,4.3757;3.5582,4.7978,3.8711;5.1861,4.1284,3.8353;4.4124,4.4876,5.3844;3.4248,2.1484,2.9876;3.0679,1.116,3.0114;4.3439,2.1741,2.3975;2.6753,2.7549,2.4738;2.4867,-3.7003,7.2479;2.1545,-2.9708,6.508;1.8362,-3.6166,8.1217;2.3465,-4.6923,6.813;.7285,-1.7813,3.0548;.1918,-1.8397,3.9953;.0222,-4.3584,4.0487;1.4027,-2.5703,2.7464;.3673,-.6807,2.0808;1.2452,-.4157,1.4823;-.3928,-1.0124,1.3662;-.1527,.5716,2.7952;-1.0006,.3143,3.432;.6254,.9813,3.4442;-.5858,1.6302,1.7884;-.5054,-3.7129,3.1483;-1.8961,-3.0754,3.425;-.2918,-4.1976,1.6882;-1.9226,-2.5233,4.652;-2.274,-2.1258,2.5459;-2.8543,-4.0339,3.3997;-1.009,-5.3293,1.476;-.6645,-3.3195,.7361;.9993,-4.5058,1.4748;.2166,1.9139,1.1129;-1.4614,1.3104,1.2244;-.9982,2.8963,2.4966;-.3139,3.8991,2.3292;-1.9844,2.8432,3.2171;/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;78,79,80,81,82,83,84,85,86,69/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);(2,3)(4,5,6,7,8,9)/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;1.3,10.1 0.0668162 0.0610553 0.0454085 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= 2612 2597 2600 2606 2612 MxSgAt= 91 MxSgA2= 91. 1 Closed 1 1 1 -3950.25546045024 -3950.81984634007 -0.564385889833 -3952.50584887312 -1.686002533048 -3952.53393983961 -0.028090966494 -3952.67300340808 -0.139063568466 -3952.68063739846 -0.007633990377 -3952.68213313269 -0.001495734239 -3952.68226384626 -0.000130713570 -3952.68229373937 -0.000029893110 -3952.68230047520 -0.000006735831 -3952.68230082688 -0.000000351671 -3952.68230102277 -0.000000195898 -3952.68230071307 0.000000309707 -3952.68230066113 0.000000051939 -3952.68230066974 -0.000000008609 -3952.68230067313 -0.000000003392 -3952.68230067428 -0.000000001155 -3952.68230067345 0.000000000839 -3952.68230066979 0.000000003656 -3952.68230066936 0.000000000433 -3952.68230068918 -0.000000019822 -3952.68230069341 -0.000000004227 -3952.68230069269 0.000000000713 -3952.68230069610 -0.000000003412 -3952.68230069786 -0.000000001752 -3952.68230069631 0.000000001543 -3952.68230070002 -0.000000003703 -3952.68230069776 0.000000002254 -3952.68230069783 -0.000000000065 -3952.68230069857 -0.000000000740 -3952.68230070 30 3.938716586036e+03 -2.484947118807e+04 9.200209603526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1057089557 LenY= 1048792277 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT554610.100S Wed Aug 28 21:55:03 2024 -24.71430 -24.71421 -24.71399 -24.71346 -24.71062 -24.70944 -19.16721 -19.16634 -19.10202 -14.55015 -14.39804 -14.39766 -10.42193 -10.42140 -10.27875 -10.23956 -10.23004 -10.22924 -10.22777 -10.22744 -10.22736 -10.19694 -10.19621 -10.19578 -10.19539 -10.19001 -10.18951 -10.18640 -10.18569 -10.18328 -10.18015 -10.18004 -10.17922 -10.17918 -10.17803 -10.17701 -10.16992 -10.16717 -10.16644 -10.16536 -10.16501 -10.16277 -10.16257 -10.15826 -10.15744 -10.15212 -4.27955 -2.77606 -2.77132 -2.76947 -1.31456 -1.31038 -1.23338 -1.22901 -1.22596 -1.22395 -1.22110 -1.06433 -1.06126 -1.03446 -0.96058 -0.88349 -0.86592 -0.83569 -0.82589 -0.82516 -0.80191 -0.79587 -0.79346 -0.77082 -0.76313 -0.75885 -0.74181 -0.73574 -0.73452 -0.71248 -0.69356 -0.69116 -0.68798 -0.68593 -0.68001 -0.67021 -0.65032 -0.64525 -0.64345 -0.64225 -0.61016 -0.60780 -0.60385 -0.60357 -0.59922 -0.59584 -0.59251 -0.58911 -0.58759 -0.58521 -0.57886 -0.56055 -0.55177 -0.55050 -0.54527 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1.30647 1.30844 1.30995 1.31069 1.31556 1.31854 1.32121 1.32352 1.32542 1.32758 1.33009 1.33331 1.33378 1.33745 1.33854 1.34009 1.34386 1.34575 1.34808 1.34943 1.35161 1.35227 1.35574 1.35887 1.36002 1.36167 1.36394 1.36682 1.36938 1.37059 1.37348 1.37478 1.37587 1.37737 1.37868 1.38179 1.38343 1.38640 1.39018 1.39042 1.39414 1.39573 1.39738 1.40272 1.40376 1.40556 1.40633 1.40818 1.41295 1.41477 1.41547 1.41621 1.41740 1.41971 1.42238 1.42513 1.42646 1.43024 1.43286 1.43332 1.43554 1.43764 1.44115 1.44207 1.44452 1.44525 1.44684 1.45104 1.45236 1.45428 1.45661 1.45680 1.46096 1.46349 1.46466 1.46516 1.46823 1.46973 1.47404 1.47761 1.47952 1.48076 1.48255 1.48425 1.48594 1.48879 1.49038 1.49318 1.49594 1.49770 1.49970 1.50003 1.50448 1.50734 1.50884 1.51165 1.51464 1.51570 1.51921 1.52035 1.52135 1.52501 1.52653 1.52875 1.53052 1.53428 1.53620 1.53898 1.54012 1.54326 1.54595 1.54784 1.55197 1.55243 1.55442 1.55559 1.55709 1.56090 1.56248 1.56343 1.56735 1.56939 1.57502 1.57790 1.58173 1.58266 1.58466 1.58546 1.59347 1.59429 1.59693 1.59843 1.60121 1.60161 1.60738 1.61135 1.61360 1.61636 1.61714 1.62047 1.62449 1.62647 1.62821 1.63169 1.63469 1.63714 1.63951 1.64095 1.64299 1.64420 1.64930 1.65116 1.65530 1.65798 1.66072 1.66502 1.66537 1.66990 1.67114 1.67299 1.67430 1.67648 1.67868 1.68293 1.68411 1.68993 1.69137 1.69563 1.69875 1.69965 1.70201 1.70443 1.70868 1.70930 1.71314 1.71394 1.71781 1.71940 1.72269 1.72552 1.72929 1.73122 1.73375 1.73814 1.74048 1.74192 1.74304 1.74737 1.74896 1.75194 1.75396 1.75795 1.76010 1.76335 1.76406 1.76916 1.77148 1.77270 1.77733 1.77873 1.77957 1.78419 1.78660 1.79058 1.79188 1.79422 1.79681 1.79843 1.80538 1.80713 1.80956 1.81183 1.81335 1.81690 1.81939 1.82371 1.82575 1.82642 1.82883 1.83110 1.83485 1.84004 1.84244 1.84347 1.84695 1.85214 1.85330 1.85805 1.85891 1.86150 1.86441 1.86673 1.86820 1.87453 1.87716 1.87959 1.88094 1.88509 1.88950 1.89068 1.89798 1.89884 1.90139 1.90648 1.90772 1.90848 1.91067 1.91759 1.92052 1.92562 1.92629 1.92883 1.93350 1.93552 1.94144 1.94360 1.94705 1.95165 1.95558 1.95739 1.96326 1.96633 1.97115 1.97486 1.97552 1.98029 1.98780 1.99156 1.99234 1.99657 2.00003 2.00188 2.00294 2.00989 2.01818 2.02126 2.02538 2.02820 2.03096 2.03935 2.04558 2.04697 2.05135 2.05451 2.05621 2.05902 2.06119 2.06626 2.06761 2.07413 2.08075 2.08635 2.09074 2.09683 2.10214 2.10416 2.10635 2.10966 2.11317 2.11660 2.11715 2.12214 2.12875 2.13365 2.13772 2.14292 2.14369 2.14515 2.14885 2.15644 2.16137 2.16465 2.16542 2.17347 2.17604 2.17779 2.17887 2.18077 2.18810 2.19038 2.19372 2.19914 2.20289 2.20423 2.21046 2.21170 2.21633 2.21869 2.22343 2.22434 2.22747 2.22921 2.23149 2.23817 2.24524 2.24786 2.25074 2.25554 2.26402 2.26456 2.27384 2.27549 2.28534 2.28822 2.29166 2.29262 2.29753 2.30418 2.30767 2.30948 2.31682 2.31872 2.32102 2.32561 2.32889 2.32977 2.33378 2.33588 2.33998 2.34134 2.34725 2.35028 2.35231 2.35401 2.35786 2.35867 2.36529 2.36608 2.37156 2.37600 2.37989 2.38890 2.39058 2.39499 2.39641 2.39956 2.40512 2.40674 2.41191 2.41562 2.41737 2.42360 2.42591 2.43109 2.43182 2.43980 2.44168 2.44699 2.45285 2.45908 2.46057 2.46127 2.46372 2.47171 2.47427 2.47816 2.48052 2.48616 2.49134 2.49952 2.50325 2.50503 2.50823 2.51137 2.51424 2.51864 2.52293 2.52680 2.53232 2.54048 2.55168 2.55704 2.56693 2.56997 2.57525 2.58151 2.58681 2.59021 2.59705 2.60231 2.60582 2.62005 2.62114 2.62619 2.63086 2.63374 2.63466 2.63954 2.64253 2.64619 2.65672 2.65856 2.66288 2.67116 2.67589 2.68186 2.68530 2.68593 2.69321 2.69553 2.69939 2.70302 2.70598 2.71204 2.71472 2.71675 2.72991 2.73114 2.74259 2.74423 2.75419 2.75650 2.76210 2.76698 2.76921 2.77515 2.77851 2.78193 2.78991 2.79178 2.79624 2.80423 2.80561 2.80770 2.81460 2.82056 2.82454 2.82481 2.82960 2.83636 2.83692 2.84239 2.84597 2.85000 2.85194 2.85475 2.85782 2.86373 2.86715 2.86823 2.87105 2.87807 2.87970 2.88058 2.88526 2.88907 2.89247 2.89549 2.90041 2.90249 2.90356 2.90879 2.91166 2.91440 2.91799 2.92075 2.92280 2.92778 2.93118 2.93646 2.94113 2.94368 2.94501 2.94912 2.94924 2.95260 2.96079 2.96147 2.96631 2.97062 2.97309 2.97702 2.98020 2.98375 2.98530 2.98783 2.99424 2.99763 2.99998 3.00349 3.00835 3.00911 3.01062 3.01663 3.01789 3.02396 3.02839 3.03241 3.03588 3.03834 3.04153 3.04262 3.04611 3.04803 3.05182 3.05273 3.05493 3.06142 3.06784 3.06927 3.07201 3.07462 3.07881 3.08111 3.08364 3.08627 3.08961 3.09519 3.09720 3.10218 3.10459 3.10997 3.11240 3.11492 3.11722 3.11815 3.12254 3.12468 3.12573 3.12867 3.13225 3.13452 3.13588 3.13887 3.14399 3.14456 3.14962 3.15017 3.15265 3.15456 3.15610 3.16436 3.16575 3.16781 3.17039 3.17199 3.17303 3.17647 3.18170 3.18295 3.18473 3.18741 3.18953 3.19344 3.19685 3.19859 3.20111 3.20631 3.20771 3.20922 3.21374 3.21575 3.21722 3.22026 3.22289 3.22469 3.22798 3.22887 3.23247 3.23577 3.23900 3.24196 3.24763 3.24855 3.24973 3.25190 3.25546 3.25833 3.26122 3.26259 3.26575 3.27031 3.27162 3.27417 3.27439 3.27674 3.28172 3.28369 3.28710 3.29081 3.29466 3.29579 3.29833 3.30127 3.30476 3.30629 3.30775 3.31237 3.31376 3.31674 3.31914 3.32303 3.32577 3.32827 3.33002 3.33182 3.33573 3.33870 3.34069 3.34583 3.34876 3.34906 3.35257 3.35532 3.35612 3.36319 3.36581 3.36818 3.37004 3.37361 3.37470 3.37839 3.37946 3.38249 3.38399 3.38755 3.38915 3.39042 3.39313 3.39598 3.39867 3.40440 3.40633 3.40843 3.41060 3.41260 3.41317 3.41961 3.42284 3.42421 3.42603 3.42955 3.43216 3.43324 3.43495 3.43666 3.43955 3.44106 3.44450 3.44777 3.45019 3.45326 3.45477 3.45660 3.45793 3.46077 3.46255 3.46770 3.46837 3.47279 3.47649 3.47701 3.47908 3.48078 3.48414 3.48528 3.48666 3.49141 3.49294 3.49427 3.49674 3.49745 3.50330 3.50561 3.50902 3.51210 3.51344 3.51635 3.51723 3.52059 3.52373 3.52707 3.52834 3.53021 3.53267 3.53542 3.53672 3.53767 3.54172 3.54463 3.54522 3.54738 3.54901 3.54973 3.55606 3.55698 3.56005 3.56208 3.56438 3.56708 3.56838 3.57056 3.57393 3.57514 3.57760 3.58025 3.58156 3.58501 3.58814 3.58992 3.59188 3.59563 3.59621 3.59905 3.60059 3.60368 3.60620 3.60911 3.61303 3.61368 3.61708 3.62025 3.62192 3.62332 3.62851 3.63219 3.63388 3.63780 3.64054 3.64340 3.64499 3.64765 3.64900 3.65126 3.65403 3.65766 3.65884 3.66124 3.66510 3.66899 3.67052 3.67236 3.67382 3.67561 3.67740 3.68092 3.68389 3.68669 3.68755 3.69008 3.69346 3.69718 3.69826 3.70136 3.70252 3.70621 3.71088 3.71378 3.71566 3.71795 3.72172 3.72455 3.72562 3.72904 3.73152 3.73481 3.73855 3.74089 3.74448 3.74727 3.75167 3.75464 3.75597 3.76298 3.76793 3.76896 3.76907 3.77440 3.77653 3.78336 3.78526 3.79246 3.79334 3.79605 3.80000 3.80335 3.80547 3.81094 3.81423 3.81522 3.81819 3.81996 3.82420 3.82761 3.82955 3.83142 3.83529 3.83737 3.84328 3.84900 3.85024 3.85599 3.85701 3.86127 3.86389 3.87058 3.87198 3.87271 3.87606 3.87891 3.88273 3.88710 3.88909 3.89437 3.89717 3.90053 3.90170 3.90473 3.90770 3.90899 3.91248 3.91356 3.91893 3.92142 3.92837 3.93075 3.93839 3.93944 3.94450 3.94823 3.94946 3.95369 3.95477 3.95916 3.96141 3.96258 3.96643 3.97081 3.97626 3.97890 3.98240 3.98560 3.98831 3.98984 3.99700 3.99917 4.00180 4.00473 4.00737 4.01277 4.01519 4.02151 4.02555 4.02804 4.03267 4.03563 4.04083 4.04267 4.04572 4.04995 4.05234 4.05380 4.05910 4.06444 4.07067 4.07830 4.07893 4.08024 4.08427 4.08769 4.09074 4.09121 4.09603 4.09885 4.10121 4.10277 4.10888 4.11181 4.11385 4.11655 4.11745 4.12033 4.12372 4.12894 4.13042 4.13431 4.13568 4.13795 4.14030 4.14302 4.14749 4.15121 4.15276 4.15534 4.15713 4.16130 4.16659 4.16871 4.17159 4.17376 4.17651 4.18220 4.18518 4.18559 4.18749 4.19223 4.19278 4.19380 4.20089 4.20357 4.20627 4.21165 4.21449 4.21494 4.21780 4.22279 4.22504 4.22714 4.22826 4.23036 4.23354 4.23738 4.23892 4.24253 4.24660 4.24929 4.25307 4.25779 4.25932 4.25946 4.26368 4.26732 4.26805 4.27217 4.27434 4.27717 4.27849 4.28293 4.28412 4.28783 4.28834 4.29179 4.29370 4.29642 4.29953 4.30206 4.30317 4.30595 4.30734 4.30868 4.31182 4.31502 4.31658 4.31855 4.31926 4.32334 4.32483 4.32762 4.32952 4.33354 4.33508 4.33789 4.33816 4.33899 4.34188 4.34644 4.34968 4.35157 4.35674 4.35995 4.36067 4.36283 4.36537 4.36675 4.37074 4.37447 4.37653 4.37841 4.38676 4.38920 4.39088 4.39328 4.39425 4.40018 4.40282 4.40672 4.40830 4.41090 4.41896 4.42093 4.42366 4.42452 4.42928 4.43297 4.43656 4.44063 4.44253 4.44324 4.45055 4.45534 4.45988 4.46374 4.46522 4.46859 4.46928 4.47598 4.47756 4.47910 4.48273 4.48490 4.49186 4.49266 4.49627 4.49853 4.50115 4.50882 4.51057 4.51133 4.51778 4.51990 4.52217 4.52601 4.52752 4.53016 4.53734 4.54048 4.54219 4.54696 4.55032 4.55199 4.55597 4.55975 4.56013 4.57173 4.57496 4.57625 4.58807 4.59233 4.59628 4.60197 4.60497 4.61088 4.61701 4.62200 4.62556 4.63537 4.63640 4.64139 4.64474 4.64776 4.65308 4.65576 4.65678 4.66108 4.66288 4.66916 4.67143 4.67675 4.67929 4.68511 4.68631 4.69028 4.69840 4.70096 4.70602 4.70986 4.71218 4.71533 4.72220 4.72526 4.72732 4.73365 4.73764 4.74203 4.74635 4.75058 4.75172 4.75304 4.75401 4.75863 4.76128 4.76385 4.76846 4.77126 4.77550 4.77759 4.78296 4.78754 4.79044 4.79302 4.79896 4.80386 4.80815 4.81205 4.81346 4.82297 4.82616 4.82814 4.82905 4.82986 4.83441 4.83835 4.84174 4.84986 4.85266 4.85691 4.86267 4.86474 4.87577 4.88106 4.88366 4.89409 4.89676 4.89860 4.90250 4.90549 4.91225 4.91337 4.91804 4.92342 4.93301 4.93582 4.93796 4.94347 4.94506 4.94981 4.95220 4.95631 4.96076 4.96638 4.96836 4.97278 4.98112 4.98333 4.98749 4.98989 4.99256 4.99637 5.00235 5.00957 5.01195 5.01739 5.02680 5.02885 5.02986 5.03568 5.03727 5.04532 5.04876 5.05539 5.05840 5.06531 5.06844 5.07354 5.07996 5.08527 5.08796 5.09481 5.10179 5.11345 5.11478 5.12317 5.12572 5.13723 5.14005 5.14189 5.14322 5.14796 5.15230 5.15517 5.15691 5.15906 5.16088 5.16348 5.16722 5.17173 5.17869 5.18783 5.19733 5.20597 5.20776 5.21427 5.21904 5.22072 5.22657 5.23248 5.24000 5.24473 5.25149 5.25715 5.26335 5.26398 5.26965 5.27346 5.27850 5.28206 5.29284 5.30044 5.30660 5.31370 5.31703 5.32457 5.32708 5.32960 5.33412 5.34111 5.34631 5.35266 5.36223 5.37078 5.37448 5.38312 5.38443 5.38718 5.39251 5.39492 5.39609 5.39771 5.40079 5.40742 5.41176 5.41496 5.42008 5.42308 5.42710 5.42938 5.43163 5.43609 5.43910 5.44182 5.44404 5.44591 5.45230 5.45549 5.45930 5.45974 5.46395 5.46490 5.47101 5.47702 5.47911 5.48500 5.49196 5.49264 5.50010 5.50785 5.51368 5.51441 5.52140 5.52579 5.53212 5.53535 5.54106 5.54467 5.54755 5.55208 5.55435 5.55523 5.56735 5.56979 5.57184 5.57456 5.58046 5.58258 5.58870 5.59304 5.59769 5.59949 5.60159 5.60762 5.61708 5.62435 5.63107 5.63747 5.63864 5.64844 5.65192 5.65828 5.66339 5.66735 5.67613 5.68104 5.68476 5.68646 5.69097 5.70077 5.70747 5.71446 5.71856 5.72541 5.73179 5.73277 5.73622 5.73895 5.74339 5.74509 5.74825 5.75278 5.75842 5.76188 5.76348 5.76728 5.77187 5.77442 5.78504 5.78835 5.79192 5.79610 5.79767 5.79987 5.80755 5.81151 5.81898 5.82171 5.83413 5.84648 5.84777 5.85107 5.86124 5.86564 5.87555 5.88271 5.89164 5.90374 5.91712 5.92330 5.93907 5.94357 5.95510 5.95897 5.97276 5.97838 5.98927 5.99744 6.00223 6.00816 6.01235 6.02687 6.03322 6.03539 6.04433 6.04940 6.05856 6.07638 6.07959 6.08956 6.15035 6.21192 6.22075 6.35629 6.35839 6.39379 6.39725 6.45443 6.45800 6.53823 6.55183 6.55204 6.56023 6.57587 6.59106 6.60485 6.65621 6.70979 6.75129 6.82860 6.83651 6.84118 6.84869 6.85362 6.85995 6.86287 6.86419 6.86788 6.87208 6.87618 6.87946 6.89124 6.89384 6.89844 6.90937 6.91166 6.91948 6.92746 6.94590 6.94682 6.96532 7.02475 7.02971 7.04772 7.05356 7.07888 7.08754 7.09806 7.10485 7.14999 7.16614 7.16743 7.18467 7.18496 7.19553 7.20758 7.23715 7.34711 7.37193 7.39351 7.40374 7.40973 7.42571 7.44997 7.46309 7.47452 7.55105 7.56238 7.62232 7.65375 7.67520 7.68013 7.71039 7.77966 8.51497 8.52581 8.53712 8.55292 8.56076 8.56768 8.64913 8.65963 8.66998 8.68065 8.69106 8.70128 8.76831 8.78893 8.79377 8.82180 8.86193 8.87007 8.94912 8.96350 9.16868 9.17936 9.20301 9.21831 9.23782 9.27513 9.38681 9.42286 9.45807 9.47342 12.98064 12.98142 12.98164 12.98244 12.98297 12.98370 12.98923 13.00298 13.02678 13.18168 13.20481 13.21471 13.21803 13.26812 13.34576 13.50313 22.99594 23.03702 23.24417 23.26905 23.29698 23.33123 23.34186 23.35584 23.38482 23.39625 23.42970 23.46284 23.51738 23.54325 23.54599 23.56863 23.57443 23.58591 23.61433 23.66766 23.73751 23.78282 23.87003 23.88200 23.89685 23.90198 23.90987 23.96943 23.97954 23.98727 24.00700 24.01384 24.11510 24.12791 32.84507 33.46671 33.65602 44.55192 44.59523 44.64425 57.70053 57.80743 57.83955 57.86768 57.94618 57.98605 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 F F F F F F H H N O O -0.140055 0.512261 0.446728 1.417479 0.054731 1.051345 -0.169638 -0.003241 -0.168510 0.032113 -0.734362 0.100231 -1.384366 0.236547 0.243531 0.179945 -0.263278 -0.003930 -0.176287 0.099392 -0.260458 -0.012996 0.195694 1.513879 0.097464 -0.935414 0.227053 0.165670 -0.123293 -1.313293 0.211003 0.209234 0.211299 -0.450343 0.183435 -0.222501 -0.099919 -0.046950 0.004679 -0.257655 -0.028547 0.189732 1.537988 0.098868 -1.340977 0.224296 0.211314 0.212911 -1.036945 0.199353 0.173691 -0.131002 1.343269 0.056635 -1.297664 0.180216 0.214743 0.237172 -0.950208 -0.138420 0.208775 0.214754 -0.883935 -0.118872 0.139499 0.232949 -0.942924 -0.095908 -0.760696 0.470261 -0.086512 0.262178 0.170071 0.348404 0.250233 0.030591 -0.579812 0.849492 0.815329 0.841642 -0.337018 -0.337972 -0.336286 -0.323364 -0.328718 -0.321654 0.153895 0.167973 0.982426 -0.636540 -0.631907 -0.00000 11.0726 4.5539 5.1363 13.0277 -249.6177 -327.2835 -226.5664 -9.8788 57.8222 9.6730 18.2048 -59.4609 41.2561 -9.8788 57.8222 9.6730 -1528.1968 796.3438 -3460.0252 -482.1361 207.4848 -1123.4980 -236.5160 260.8137 -1428.2380 -40.5780 -19247.0650 -14886.5684 -41040.7313 1861.6885 -8465.8827 1716.5873 3267.5915 -7204.7724 3098.2727 -5427.7456 -9480.0428 -10100.2624 990.2392 -2757.5823 481.7791 GINC-G4NODER14 ROOT 28-Aug-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3952.6823007 RMSD=2.240e-08 Dipole=4.3562849,1.7916545,2.0207661 Quadrupole=13.5348472,-44.2077519,30.6729047,-7.3446566,42.9893525,7.1916509 PG=C01 [X(C34H44Cu1F6N3O3)] 0 2.19527 -1.205397 4.374897 0 3.320588 0.610842 6.390115 0 4.593713 -1.092559 6.152504 0 3.955787 -3.47463 7.643397 0 4.026777 -2.476604 8.079055 0 3.440672 -0.546525 5.693576 0 4.379889 0.788176 7.266998 0 4.457375 1.65144 7.903606 0 5.187394 -0.287301 7.11425 0 6.111421 -0.556376 7.594307 0 5.120533 -2.344823 5.673417 0 4.840108 -3.509558 6.405115 0 4.387442 -4.466602 8.728789 0 3.799294 -4.303344 9.63469 0 5.442697 -4.349164 8.985535 0 4.226103 -5.502877 8.424589 0 5.340932 -4.711553 5.907019 0 5.144516 -5.634964 6.434835 0 6.076738 -4.745439 4.729088 0 6.450774 -5.691581 4.356705 0 6.325023 -3.579164 4.021434 0 6.886578 -3.624776 3.097034 0 5.849194 -2.348204 4.477374 0 6.089136 -1.086029 3.663221 0 5.71463 -0.235333 4.233101 0 5.300087 -1.136039 2.345814 0 5.641801 -1.956615 1.710794 0 5.422089 -0.204466 1.788724 0 4.233031 -1.283623 2.531188 0 7.581823 -0.83749 3.40915 0 8.025533 -1.623796 2.794629 0 8.141166 -0.788918 4.346252 0 7.722312 0.109905 2.882848 0 2.236643 1.537414 6.184113 0 2.411779 2.560932 5.241218 0 1.339256 3.425407 5.02525 0 1.422177 4.213771 4.290141 0 0.142677 3.262072 5.710478 0 -0.68665 3.926752 5.505861 0 -0.005898 2.229423 6.624958 0 -0.953018 2.101982 7.133119 0 1.03825 1.339694 6.883142 0 0.834243 0.176217 7.841368 0 1.789821 -0.334142 7.967958 0 0.379369 0.644067 9.230201 0 1.079104 1.365989 9.657748 0 0.313775 -0.207336 9.911964 0 -0.606283 1.113076 9.19544 0 -0.153346 -0.839621 7.246205 0 -1.138763 -0.39305 7.096083 0 -0.271073 -1.70068 7.907274 0 0.194475 -1.206695 6.279417 0 3.678932 2.679197 4.408034 0 4.443557 2.045278 4.858193 0 4.236638 4.107042 4.37566 0 3.558177 4.797811 3.871086 0 5.186141 4.128374 3.835254 0 4.412405 4.48756 5.384353 0 3.424753 2.14836 2.987587 0 3.067857 1.11602 3.011418 0 4.343858 2.174073 2.397463 0 2.675303 2.754866 2.473779 0 2.486701 -3.700328 7.2479 0 2.154465 -2.970781 6.508042 0 1.836222 -3.616647 8.121746 0 2.346467 -4.6923 6.812965 0 0.728494 -1.781306 3.054808 0 0.191823 -1.839728 3.995341 0 0.022161 -4.35842 4.048662 0 1.402732 -2.570335 2.746367 0 0.367265 -0.680672 2.080764 0 1.245236 -0.4157 1.482262 0 -0.392779 -1.012402 1.366209 0 -0.152721 0.571633 2.795238 0 -1.000641 0.314257 3.432042 0 0.625447 0.98134 3.444166 0 -0.585808 1.630227 1.788401 0 -0.505368 -3.712881 3.14829 0 -1.896075 -3.075438 3.425012 0 -0.291829 -4.19757 1.68822 0 -1.922614 -2.523299 4.652006 0 -2.273986 -2.125812 2.545929 0 -2.85428 -4.033924 3.39967 0 -1.008976 -5.329272 1.475991 0 -0.664541 -3.319489 0.736109 0 0.999279 -4.505784 1.474823 0 0.216644 1.913877 1.112861 0 -1.4614 1.310364 1.224362 0 -0.998156 2.896332 2.49655 0 -0.313906 3.899147 2.329152 0 -1.984436 2.843192 3.217133