Gaussian 16 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 629.9130191999994 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;67,77,71,74;78,79,80,84,85,86,87,88,89,69;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);;(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;1.3,10.1;/rA:89nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHHFFFFFF/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s77;s77;s77;s79;s79;s79;s80;s80;s80;/rC:2.2714,-1.1027,4.3118;3.3743,.7491,6.3077;4.6406,-.9654,6.1299;3.8785,-3.3248,7.6075;3.8842,-2.3047,7.9947;3.4977,-.4256,5.6393;4.4211,.9413,7.197;4.492,1.8183,7.8154;5.2239,-.1422,7.0826;6.1387,-.4062,7.5827;5.1681,-2.2325,5.6931;4.8289,-3.3829,6.4208;4.2939,-4.2447,8.7613;3.6471,-4.0717,9.6246;5.326,-4.0621,9.0695;4.2017,-5.3002,8.4966;5.3332,-4.5995,5.9624;5.0884,-5.5131,6.4873;6.1313,-4.6598,4.8274;6.5066,-5.6166,4.4847;6.4382,-3.5057,4.1217;7.0459,-3.5721,3.2284;5.9603,-2.2621,4.5383;6.2535,-1.0128,3.7218;5.8902,-.149,4.2792;5.4888,-1.0523,2.3897;5.8186,-1.8909,1.772;5.6523,-.1316,1.825;4.4143,-1.1639,2.5545;7.7565,-.8055,3.4939;8.1887,-1.6029,2.8857;8.3011,-.7735,4.4404;7.9313,.1379,2.9706;2.2901,1.6711,6.0868;2.4546,2.6707,5.1168;1.3854,3.5403,4.9037;1.4666,4.315,4.1522;.2045,3.4072,5.6209;-.6179,4.0872,5.4345;.0625,2.3933,6.5569;-.8748,2.2855,7.0872;1.1026,1.4975,6.8101;.9032,.3454,7.7826;1.8624,-.1554,7.9181;.4397,.823,9.1649;1.13,1.5587,9.5844;.3846,-.0223,9.8551;-.5525,1.2779,9.1251;-.0727,-.6852,7.193;-1.0608,-.2474,7.0338;-.1849,-1.5387,7.8649;.2828,-1.0588,6.2314;3.7035,2.754,4.2532;4.4736,2.1295,4.7072;4.2704,4.1755,4.16;3.59,4.8525,3.6391;5.2112,4.168,3.6044;4.4653,4.5923,5.1507;3.4106,2.1783,2.858;3.0536,1.1484,2.9239;4.3126,2.1862,2.2415;2.6442,2.7653,2.3468;2.4447,-3.6344,7.1461;2.124,-2.9518,6.3576;1.7444,-3.544,7.9799;2.3723,-4.6492,6.7487;.8185,-1.6468,2.9757;.3134,-1.8694,3.91;.2855,-4.3773,3.6946;1.4959,-2.3674,2.535;.3415,-.4614,2.1615;1.178,-.0543,1.5819;-.4097,-.7597,1.4224;-.2534,.6544,3.0263;-1.0816,.2449,3.6134;.4943,.9887,3.7523;-.7414,1.8488,2.2125;-.3227,-3.6678,2.8996;-1.7271,-3.1464,3.3107;-.1582,-3.9678,1.3854;-1.1655,2.6238,2.8554;-1.5123,1.5509,1.4961;.0785,2.3001,1.6458;-1.7183,-2.726,4.5901;-2.2064,-2.1402,2.5558;-2.6311,-4.1565,3.2345;-.8311,-5.1069,1.0753;-.6201,-3.0107,.5592;1.1332,-4.1833,1.0805;/R:/0/N:77,13,63,26,30,45,49,55,59,74,71,19,38,17,21,40,36,67,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2;78,79,80,84,85,86,87,88,89,69/E:(2,3,4,5,6,7,8,9)(12,13)(14,15,16,17)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(2,3)(4,5,6,7,8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;1.3,10.1 g16 /aplic/Gaussian/g16a03_iqtc05/g16/l1.exe "/scratch/2816748.1.iqtc05.q/Gau-53368.inp" -scrdir="/scratch/2816748.1.iqtc05.q/" mem=16GB nprocshared=12 #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 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 63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 16 1 12 1 1 12 1 1 12 12 12 12 1 1 1 19 19 19 19 19 19 62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 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 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 (Enter /aplic/Gaussian/g16a03_iqtc05/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= 2444 RedAO= T EigKep= 1.00D-06 NBF= 2444 NBsUse= 2413 1.00D-06 EigRej= 8.16D-07 NBFU= 2413 (5D, 7F) 5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 68 70 72 73 75 76 81 82 83 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 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 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 84 85 86 87 88 89 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 89 89 89 1.00e+00 60 T Grimme-D3 -0.1426360822 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 0 629.9130191999994 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;67,77,71,74;78,79,80,84,85,86,87,88,89,69;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);;(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;1.3,10.1;/rA:89nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHHFFFFFF/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s77;s77;s77;s79;s79;s79;s80;s80;s80;/rC:2.2714,-1.1027,4.3118;3.3743,.7491,6.3077;4.6406,-.9654,6.1299;3.8785,-3.3248,7.6075;3.8842,-2.3047,7.9947;3.4977,-.4256,5.6393;4.4211,.9413,7.197;4.4919,1.8183,7.8154;5.2239,-.1422,7.0826;6.1387,-.4062,7.5827;5.1681,-2.2325,5.6931;4.8288,-3.3829,6.4208;4.2939,-4.2447,8.7613;3.6471,-4.0717,9.6246;5.326,-4.0621,9.0695;4.2017,-5.3002,8.4966;5.3332,-4.5995,5.9624;5.0884,-5.5131,6.4873;6.1313,-4.6598,4.8274;6.5066,-5.6166,4.4847;6.4382,-3.5057,4.1217;7.0459,-3.5721,3.2284;5.9603,-2.2621,4.5383;6.2535,-1.0128,3.7218;5.8902,-.149,4.2792;5.4888,-1.0523,2.3897;5.8186,-1.8909,1.772;5.6523,-.1316,1.825;4.4143,-1.1639,2.5545;7.7565,-.8055,3.4939;8.1887,-1.6029,2.8857;8.3011,-.7735,4.4404;7.9313,.1379,2.9706;2.2901,1.6711,6.0867;2.4546,2.6707,5.1168;1.3854,3.5403,4.9037;1.4666,4.315,4.1522;.2045,3.4072,5.6209;-.6179,4.0872,5.4345;.0625,2.3933,6.5569;-.8748,2.2855,7.0872;1.1026,1.4976,6.8101;.9032,.3454,7.7826;1.8624,-.1554,7.9181;.4397,.823,9.1649;1.13,1.5587,9.5844;.3846,-.0223,9.8551;-.5525,1.2779,9.1251;-.0727,-.6852,7.193;-1.0608,-.2474,7.0338;-.1849,-1.5387,7.8649;.2828,-1.0588,6.2314;3.7035,2.754,4.2532;4.4736,2.1295,4.7072;4.2704,4.1755,4.16;3.59,4.8524,3.6391;5.2112,4.168,3.6044;4.4653,4.5923,5.1507;3.4106,2.1783,2.858;3.0536,1.1484,2.9239;4.3126,2.1862,2.2415;2.6442,2.7653,2.3468;2.4447,-3.6344,7.1461;2.124,-2.9518,6.3576;1.7444,-3.544,7.9799;2.3723,-4.6492,6.7487;.8185,-1.6468,2.9757;.3134,-1.8694,3.91;.2855,-4.3773,3.6946;1.4959,-2.3674,2.535;.3415,-.4614,2.1615;1.178,-.0543,1.5819;-.4097,-.7597,1.4225;-.2534,.6544,3.0263;-1.0816,.2449,3.6134;.4943,.9886,3.7523;-.7414,1.8488,2.2126;-.3227,-3.6678,2.8996;-1.7271,-3.1464,3.3107;-.1582,-3.9678,1.3854;-1.1655,2.6238,2.8554;-1.5123,1.5509,1.4961;.0785,2.3001,1.6458;-1.7183,-2.726,4.5901;-2.2063,-2.1402,2.5558;-2.6311,-4.1565,3.2345;-.8311,-5.1069,1.0753;-.6201,-3.0107,.5592;1.1332,-4.1833,1.0805;/R:/0/N:77,13,63,26,30,45,49,55,59,74,71,19,38,17,21,40,36,67,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2;78,79,80,84,85,86,87,88,89,69/E:(2,3,4,5,6,7,8,9)(12,13)(14,15,16,17)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(2,3)(4,5,6,7,8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;1.3,10.1 0.0798189 0.0634481 0.0514983 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= 2552 2530 2531 2537 2552 MxSgAt= 89 MxSgA2= 89. 1 Closed 1 1 1 -3745.72481628366 -3746.31071120632 -0.585894922660 -3747.90894062099 -1.598229414665 -3747.93823059367 -0.029289972678 -3748.07095141510 -0.132720821432 -3748.07857415622 -0.007622741124 -3748.07988082301 -0.001306666793 -3748.07997681726 -0.000095994243 -3748.07998824354 -0.000011426283 -3748.07998999362 -0.000001750079 -3748.07999015505 -0.000000161433 -3748.07999024933 -0.000000094278 -3748.07999009490 0.000000154431 -3748.07999004166 0.000000053236 -3748.07999003733 0.000000004331 -3748.07999003193 0.000000005400 -3748.07999003305 -0.000000001120 -3748.07999003193 0.000000001125 -3748.07999002987 0.000000002057 -3748.07999002937 0.000000000497 -3748.07999004204 -0.000000012670 -3748.07999004 21 3.734927860908e+03 -2.288943967743e+04 8.388058352475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2132165408 LenY= 2124528476 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. PT1950169.500S Fri Jun 2 23:02:37 2023 -24.70993 -24.70951 -24.70876 -24.70860 -24.70610 -24.70454 -19.09839 -14.39467 -14.39455 -10.41751 -10.41665 -10.27361 -10.23581 -10.22737 -10.22674 -10.22660 -10.22455 -10.19575 -10.19533 -10.19374 -10.19319 -10.18791 -10.18614 -10.18510 -10.18384 -10.18283 -10.18049 -10.17933 -10.17908 -10.17724 -10.17645 -10.16497 -10.16383 -10.16280 -10.16279 -10.16094 -10.16078 -10.15739 -10.15481 -10.14958 -10.14930 -10.14642 -10.14108 -4.27222 -2.76872 -2.76399 -2.76203 -1.30978 -1.30550 -1.22443 -1.22126 -1.21894 -1.21592 -1.06114 -1.03032 -0.95777 -0.88200 -0.86438 -0.82472 -0.82251 -0.80027 -0.79427 -0.79094 -0.78003 -0.76107 -0.75688 -0.74022 -0.73469 -0.73265 -0.70785 -0.70537 -0.69078 -0.68793 -0.68694 -0.68406 -0.66858 -0.64725 -0.64317 -0.64279 -0.64008 -0.61523 -0.60838 -0.60167 -0.59851 -0.59114 -0.59079 -0.58889 -0.58417 -0.58378 -0.57425 -0.56436 -0.55864 -0.55031 -0.54808 -0.52379 -0.51722 -0.50093 -0.49610 -0.47693 -0.47528 -0.47196 -0.46940 -0.46791 -0.46578 -0.46519 -0.46292 -0.45763 -0.45609 -0.45179 -0.44811 -0.44483 -0.44444 -0.44195 -0.44047 -0.43853 -0.43728 -0.43470 -0.43207 -0.43101 -0.42435 -0.42334 -0.42159 -0.41768 -0.41526 -0.41392 -0.41111 -0.40995 -0.40683 -0.40646 -0.40130 -0.39579 -0.39292 -0.39193 -0.39088 -0.38993 -0.38572 -0.38435 -0.38382 -0.37984 -0.37150 -0.36748 -0.36656 -0.36280 -0.35779 -0.35489 -0.35140 -0.34984 -0.34773 -0.34531 -0.34335 -0.33887 -0.33835 -0.33303 -0.32910 -0.32790 -0.32738 -0.32368 -0.31897 -0.31494 -0.30728 -0.28043 -0.26903 -0.26292 -0.25948 -0.25593 -0.25499 -0.25322 -0.25258 -0.25101 -0.24269 -0.23146 -0.19129 -0.04043 -0.02892 -0.02688 -0.02580 -0.02065 -0.01510 -0.00548 0.00204 0.00382 0.00717 0.00980 0.01894 0.02059 0.02211 0.02285 0.02661 0.02900 0.03606 0.03877 0.04019 0.04137 0.04416 0.04636 0.04837 0.04906 0.05585 0.05996 0.06141 0.06231 0.06414 0.06586 0.06789 0.06964 0.07499 0.07729 0.07978 0.08136 0.08291 0.08481 0.08762 0.08917 0.09055 0.09086 0.09312 0.09862 0.10075 0.10183 0.10315 0.10574 0.10768 0.10832 0.11084 0.11139 0.11273 0.11540 0.11687 0.11838 0.12013 0.12088 0.12215 0.12378 0.12463 0.12754 0.13056 0.13199 0.13383 0.13588 0.13863 0.14019 0.14185 0.14522 0.14572 0.14742 0.15009 0.15144 0.15568 0.15787 0.15852 0.16051 0.16194 0.16365 0.16471 0.16733 0.17042 0.17125 0.17248 0.17368 0.17475 0.17626 0.17852 0.18023 0.18380 0.18437 0.18741 0.18846 0.18918 0.18926 0.19156 0.19213 0.19413 0.19528 0.19857 0.19936 0.20073 0.20222 0.20290 0.20381 0.20502 0.20779 0.20855 0.20901 0.20976 0.21217 0.21288 0.21398 0.21517 0.21772 0.21920 0.22052 0.22244 0.22306 0.22413 0.22623 0.22702 0.22753 0.23007 0.23053 0.23171 0.23265 0.23424 0.23508 0.23606 0.23838 0.24055 0.24129 0.24203 0.24235 0.24508 0.24592 0.24644 0.24835 0.24972 0.25074 0.25229 0.25288 0.25456 0.25563 0.25706 0.25923 0.26016 0.26147 0.26183 0.26515 0.26570 0.26641 0.26829 0.26914 0.26979 0.27097 0.27495 0.27684 0.27745 0.27886 0.27913 0.27992 0.28131 0.28249 0.28442 0.28504 0.28749 0.28885 0.29118 0.29232 0.29351 0.29418 0.29511 0.29615 0.29700 0.29839 0.30020 0.30141 0.30202 0.30415 0.30634 0.30685 0.30849 0.30946 0.31040 0.31300 0.31474 0.31548 0.31730 0.31792 0.32098 0.32128 0.32195 0.32427 0.32514 0.32588 0.32794 0.32886 0.33013 0.33074 0.33147 0.33267 0.33395 0.33579 0.33709 0.33846 0.33949 0.34110 0.34224 0.34374 0.34576 0.34609 0.34812 0.35039 0.35095 0.35243 0.35296 0.35443 0.35609 0.35755 0.35959 0.36070 0.36283 0.36443 0.36549 0.36758 0.36840 0.36945 0.37061 0.37182 0.37462 0.37622 0.37712 0.37872 0.38177 0.38190 0.38223 0.38339 0.38632 0.38672 0.38782 0.38950 0.39071 0.39179 0.39284 0.39590 0.39729 0.39832 0.40005 0.40107 0.40201 0.40355 0.40667 0.40720 0.41023 0.41062 0.41206 0.41270 0.41448 0.41542 0.41765 0.41888 0.41964 0.42058 0.42240 0.42295 0.42624 0.42948 0.42982 0.43032 0.43351 0.43453 0.43549 0.43651 0.43815 0.44073 0.44194 0.44403 0.44501 0.44713 0.44792 0.44928 0.45092 0.45390 0.45588 0.45650 0.45756 0.45937 0.46147 0.46175 0.46350 0.46468 0.46665 0.46919 0.47073 0.47107 0.47292 0.47540 0.47670 0.47758 0.48071 0.48106 0.48279 0.48333 0.48559 0.48976 0.49143 0.49379 0.49498 0.49653 0.49776 0.49883 0.50111 0.50228 0.50366 0.50442 0.50573 0.50641 0.50911 0.50995 0.51040 0.51258 0.51421 0.51568 0.51615 0.51821 0.51865 0.52063 0.52086 0.52266 0.52509 0.52717 0.52846 0.53160 0.53255 0.53577 0.53654 0.53737 0.53824 0.53963 0.54045 0.54133 0.54231 0.54471 0.54725 0.54899 0.54998 0.55087 0.55432 0.55494 0.55718 0.55863 0.56060 0.56148 0.56226 0.56430 0.56512 0.56683 0.56955 0.57034 0.57299 0.57377 0.57402 0.57607 0.57735 0.58079 0.58160 0.58344 0.58410 0.58539 0.58596 0.58847 0.59052 0.59276 0.59324 0.59409 0.59677 0.59822 0.59973 0.60197 0.60381 0.60431 0.60573 0.60782 0.60940 0.61142 0.61397 0.61465 0.61536 0.61729 0.61819 0.61919 0.62080 0.62221 0.62362 0.62498 0.62793 0.62886 0.63070 0.63182 0.63231 0.63430 0.63626 0.63765 0.63936 0.64062 0.64116 0.64277 0.64483 0.64653 0.64811 0.65048 0.65126 0.65288 0.65407 0.65609 0.65713 0.65849 0.66119 0.66157 0.66248 0.66432 0.66535 0.66761 0.66868 0.66909 0.66966 0.67101 0.67230 0.67483 0.67645 0.67890 0.67935 0.68159 0.68239 0.68542 0.68606 0.68672 0.68868 0.68924 0.69076 0.69146 0.69240 0.69622 0.69669 0.69746 0.69908 0.70063 0.70179 0.70220 0.70370 0.70425 0.70606 0.70744 0.71031 0.71158 0.71400 0.71536 0.71590 0.71788 0.71808 0.71923 0.72022 0.72302 0.72364 0.72613 0.72691 0.72976 0.73047 0.73241 0.73303 0.73433 0.73518 0.73814 0.74008 0.74154 0.74183 0.74511 0.74677 0.74816 0.74922 0.75006 0.75131 0.75227 0.75404 0.75498 0.75652 0.75796 0.75992 0.76066 0.76308 0.76435 0.76621 0.76807 0.76910 0.77192 0.77278 0.77493 0.77561 0.77867 0.78056 0.78149 0.78297 0.78427 0.78616 0.78684 0.78916 0.79115 0.79238 0.79596 0.79666 0.79894 0.79993 0.80218 0.80386 0.80542 0.80775 0.80853 0.81089 0.81306 0.81357 0.81577 0.81740 0.81928 0.82049 0.82118 0.82285 0.82665 0.82742 0.82891 0.83126 0.83400 0.83462 0.83496 0.83682 0.83842 0.84041 0.84267 0.84590 0.84764 0.84886 0.84999 0.85061 0.85341 0.85439 0.85688 0.85894 0.86046 0.86239 0.86290 0.86485 0.86652 0.86834 0.86917 0.87203 0.87285 0.87411 0.87490 0.87728 0.87959 0.88034 0.88091 0.88390 0.88592 0.88771 0.88866 0.89231 0.89260 0.89538 0.89567 0.89890 0.90101 0.90136 0.90429 0.90666 0.90860 0.91024 0.91187 0.91231 0.91374 0.91702 0.92071 0.92167 0.92344 0.92577 0.92774 0.93158 0.93458 0.93702 0.93870 0.93957 0.94157 0.94248 0.94493 0.94706 0.95019 0.95239 0.95334 0.95561 0.95661 0.95879 0.96235 0.96248 0.96484 0.96528 0.96911 0.97049 0.97404 0.97672 0.97849 0.97890 0.98245 0.98453 0.98641 0.98852 0.99045 0.99393 0.99543 0.99670 0.99758 1.00300 1.00373 1.00695 1.00865 1.00964 1.01135 1.01642 1.01700 1.01928 1.02028 1.02161 1.02509 1.02687 1.02789 1.03094 1.03203 1.03473 1.03796 1.03807 1.04085 1.04246 1.04516 1.04829 1.05031 1.05192 1.05364 1.05422 1.05747 1.05793 1.06265 1.06493 1.06706 1.06860 1.07066 1.07294 1.07698 1.07997 1.08233 1.08327 1.08745 1.08867 1.09077 1.09198 1.09379 1.09515 1.09834 1.10107 1.10358 1.10616 1.10758 1.11101 1.11406 1.11611 1.11855 1.12146 1.12204 1.12510 1.12746 1.12942 1.13363 1.13704 1.13851 1.14073 1.14453 1.14722 1.14996 1.15119 1.15192 1.15651 1.15909 1.16472 1.16602 1.16625 1.17034 1.17349 1.17439 1.17732 1.17950 1.18178 1.18489 1.18816 1.19053 1.19483 1.19762 1.19896 1.20130 1.20298 1.20404 1.20858 1.21303 1.21497 1.21615 1.21781 1.21929 1.22313 1.22518 1.22835 1.23169 1.23326 1.23563 1.23773 1.23986 1.24338 1.24554 1.24597 1.24847 1.25275 1.25477 1.25880 1.25954 1.26245 1.26419 1.26607 1.26746 1.27318 1.27430 1.27646 1.27834 1.28082 1.28203 1.28434 1.28744 1.28851 1.28939 1.29530 1.29797 1.29940 1.30148 1.30387 1.30677 1.30889 1.30914 1.31092 1.31303 1.31445 1.31543 1.31910 1.32083 1.32306 1.32756 1.33026 1.33080 1.33382 1.33565 1.33879 1.34032 1.34326 1.34470 1.34751 1.34900 1.34968 1.35330 1.35540 1.35659 1.35995 1.36314 1.36481 1.36585 1.37067 1.37277 1.37549 1.37577 1.37916 1.38145 1.38372 1.38463 1.38721 1.38896 1.39160 1.39372 1.39695 1.40133 1.40207 1.40242 1.40845 1.40953 1.41038 1.41200 1.41397 1.41514 1.41920 1.42314 1.42518 1.42745 1.42856 1.42992 1.43194 1.43305 1.43452 1.43622 1.43869 1.44340 1.44373 1.44555 1.44662 1.44783 1.45421 1.45516 1.45668 1.45751 1.46154 1.46582 1.46709 1.46822 1.47094 1.47173 1.47397 1.47622 1.47833 1.48194 1.48324 1.48526 1.48752 1.48934 1.49101 1.49434 1.49512 1.49617 1.49833 1.50188 1.50569 1.50700 1.51104 1.51543 1.51661 1.51831 1.52033 1.52196 1.52639 1.52979 1.53006 1.53199 1.53461 1.53640 1.53810 1.54306 1.54503 1.54702 1.55109 1.55333 1.55416 1.55772 1.55843 1.56277 1.56542 1.56655 1.56959 1.57199 1.57483 1.57868 1.58112 1.58346 1.58467 1.58979 1.59191 1.59379 1.59502 1.59705 1.60023 1.60494 1.60862 1.61098 1.61408 1.61486 1.61853 1.62149 1.62501 1.62695 1.62797 1.62946 1.63405 1.63839 1.64177 1.64338 1.64498 1.64810 1.65135 1.65397 1.65475 1.65759 1.66077 1.66386 1.66598 1.66918 1.67134 1.67526 1.67759 1.68033 1.68198 1.68604 1.68761 1.69107 1.69205 1.69713 1.69899 1.70126 1.70588 1.70847 1.71095 1.71367 1.71438 1.71694 1.72013 1.72444 1.72560 1.72720 1.72908 1.73065 1.73531 1.73753 1.74201 1.74693 1.74785 1.75132 1.75356 1.75533 1.75744 1.75888 1.76296 1.76725 1.76911 1.77166 1.77582 1.77906 1.77993 1.78221 1.78622 1.79101 1.79179 1.79227 1.79524 1.80015 1.80169 1.80223 1.80917 1.81187 1.81436 1.81721 1.82000 1.82253 1.82652 1.82820 1.83041 1.83255 1.83721 1.84009 1.84517 1.84687 1.85056 1.85375 1.85568 1.85829 1.86032 1.86102 1.86493 1.86921 1.86976 1.87198 1.87641 1.87820 1.88307 1.88860 1.89002 1.89078 1.89495 1.90000 1.90497 1.90896 1.91164 1.91263 1.91605 1.92250 1.92373 1.93118 1.93238 1.93474 1.93927 1.94276 1.94658 1.95062 1.95477 1.95945 1.96346 1.96626 1.97037 1.97492 1.98031 1.98577 1.98645 1.99181 1.99721 1.99869 2.00151 2.00849 2.01623 2.01818 2.02466 2.03025 2.03423 2.03784 2.04160 2.04521 2.04637 2.05154 2.05539 2.05795 2.06254 2.06484 2.07121 2.07579 2.08246 2.08598 2.08819 2.09724 2.09926 2.10400 2.10700 2.11416 2.11587 2.12158 2.12437 2.12641 2.12931 2.13200 2.13805 2.13919 2.14746 2.15026 2.15374 2.15847 2.16150 2.16555 2.17045 2.17393 2.18073 2.18316 2.18551 2.19112 2.19711 2.19882 2.19984 2.20076 2.20766 2.20905 2.21485 2.21694 2.21817 2.22173 2.22669 2.22786 2.23018 2.23280 2.23831 2.24754 2.25424 2.25555 2.26051 2.26227 2.27118 2.27397 2.27890 2.28255 2.28585 2.29208 2.29452 2.29519 2.30391 2.30698 2.31014 2.31767 2.32218 2.32522 2.32719 2.32900 2.33431 2.33682 2.33951 2.34312 2.34710 2.35160 2.35727 2.35951 2.36218 2.36733 2.37000 2.37422 2.37578 2.37840 2.38531 2.38678 2.39494 2.39743 2.40002 2.40182 2.41050 2.41417 2.41694 2.42078 2.42268 2.42700 2.43419 2.43590 2.44138 2.45054 2.45320 2.45733 2.45976 2.46411 2.46744 2.46939 2.47304 2.47743 2.48262 2.48790 2.49368 2.49645 2.50179 2.50558 2.51076 2.52138 2.52244 2.53115 2.53523 2.54135 2.54894 2.55500 2.55917 2.56836 2.57376 2.58220 2.58913 2.59686 2.60167 2.60826 2.61491 2.61929 2.62315 2.62531 2.62787 2.63097 2.64118 2.64430 2.64783 2.65636 2.65652 2.66561 2.67071 2.67458 2.68198 2.68430 2.68938 2.69015 2.69451 2.69776 2.70229 2.70458 2.71017 2.71174 2.72163 2.72735 2.73291 2.73754 2.74352 2.75201 2.75732 2.76064 2.76972 2.76974 2.77939 2.78725 2.78902 2.79222 2.80014 2.80467 2.81355 2.81500 2.81740 2.82236 2.82559 2.83166 2.83406 2.84147 2.84365 2.84653 2.84800 2.84886 2.85431 2.85703 2.85936 2.86611 2.86679 2.87185 2.87420 2.87690 2.87923 2.88168 2.88558 2.89026 2.89516 2.89832 2.90021 2.90216 2.90648 2.90761 2.91435 2.91657 2.92021 2.92152 2.92545 2.92791 2.93338 2.93398 2.94074 2.94401 2.94765 2.94959 2.95139 2.95363 2.95624 2.96230 2.96500 2.96632 2.97072 2.97699 2.97879 2.98404 2.98656 2.99111 2.99674 2.99847 3.00299 3.00540 3.00646 3.01068 3.01442 3.01628 3.01792 3.02705 3.02792 3.03035 3.03249 3.03703 3.04089 3.04426 3.04675 3.04878 3.05383 3.05765 3.06273 3.06488 3.06630 3.06906 3.07179 3.07471 3.07712 3.08311 3.08567 3.08918 3.09264 3.09996 3.10295 3.10848 3.10880 3.11147 3.11202 3.11724 3.11930 3.12156 3.12694 3.12881 3.13089 3.13402 3.13722 3.13963 3.14103 3.14157 3.14886 3.15100 3.15286 3.15497 3.15961 3.16143 3.16532 3.16818 3.17075 3.17145 3.17427 3.17784 3.17817 3.18190 3.18447 3.18794 3.18898 3.19421 3.19582 3.19725 3.19961 3.20392 3.20665 3.20751 3.21101 3.21570 3.21750 3.22053 3.22109 3.22388 3.22487 3.23021 3.23148 3.23522 3.23775 3.23825 3.24334 3.24767 3.24980 3.25116 3.25264 3.25337 3.25769 3.25879 3.26391 3.26767 3.27019 3.27183 3.27473 3.27588 3.28201 3.28453 3.28553 3.28906 3.29174 3.29376 3.29833 3.30137 3.30575 3.30806 3.30964 3.31265 3.31543 3.31941 3.32147 3.32378 3.32824 3.33258 3.33346 3.33554 3.33892 3.34347 3.34420 3.34718 3.35183 3.35271 3.35489 3.35795 3.36066 3.36185 3.36575 3.36654 3.36774 3.37107 3.37490 3.37648 3.38001 3.38347 3.38597 3.38965 3.39185 3.39368 3.39603 3.39763 3.40289 3.40533 3.40665 3.40944 3.41140 3.41327 3.41707 3.42151 3.42270 3.42506 3.42919 3.43076 3.43243 3.43433 3.43780 3.44052 3.44360 3.44495 3.44800 3.44911 3.44992 3.45258 3.45571 3.45703 3.46148 3.46353 3.46765 3.47041 3.47167 3.47430 3.47614 3.47837 3.48098 3.48418 3.48580 3.48875 3.49114 3.49404 3.49654 3.49806 3.50474 3.50722 3.50906 3.51085 3.51272 3.51676 3.51933 3.52093 3.52206 3.52447 3.52752 3.53096 3.53375 3.53547 3.53806 3.53911 3.54330 3.54439 3.54616 3.54701 3.55353 3.55535 3.55690 3.55992 3.56211 3.56431 3.56640 3.57001 3.57353 3.57489 3.57773 3.57851 3.58107 3.58375 3.58589 3.58750 3.58873 3.59385 3.59521 3.59608 3.59821 3.59898 3.60128 3.60292 3.61006 3.61148 3.61574 3.61691 3.62021 3.62087 3.62297 3.62733 3.63073 3.63390 3.63823 3.63863 3.64140 3.64612 3.64763 3.64916 3.65318 3.65346 3.65500 3.65849 3.65936 3.66427 3.66660 3.66805 3.67091 3.67213 3.67529 3.68058 3.68208 3.68359 3.68638 3.68873 3.69285 3.69412 3.69648 3.70073 3.70474 3.70522 3.70594 3.70724 3.71178 3.71662 3.71732 3.72172 3.72223 3.72457 3.72699 3.73061 3.73688 3.73780 3.74161 3.74557 3.74991 3.75503 3.75605 3.76183 3.76515 3.76846 3.77259 3.77687 3.77830 3.78322 3.78754 3.78955 3.79087 3.79554 3.79787 3.80317 3.80651 3.80984 3.81508 3.81727 3.82026 3.82413 3.82519 3.82786 3.82967 3.83617 3.83731 3.84132 3.84216 3.84968 3.85301 3.85600 3.85717 3.86141 3.86489 3.87033 3.87281 3.87697 3.87966 3.88314 3.88485 3.88710 3.89313 3.89700 3.89799 3.90068 3.90254 3.90545 3.90780 3.91080 3.91234 3.91992 3.92308 3.92516 3.92934 3.93751 3.93963 3.94140 3.94616 3.95171 3.95225 3.95716 3.96084 3.96397 3.96842 3.97403 3.97884 3.98143 3.98334 3.98432 3.98663 3.99215 3.99382 3.99634 4.00387 4.00695 4.01171 4.01772 4.01899 4.02056 4.02694 4.02911 4.03496 4.03862 4.04353 4.04624 4.04878 4.05362 4.05667 4.06158 4.06638 4.07158 4.07222 4.07922 4.08061 4.08358 4.08509 4.08884 4.09170 4.09468 4.09847 4.10108 4.10453 4.10756 4.10939 4.11195 4.11467 4.11654 4.11890 4.12268 4.12425 4.12846 4.13120 4.13356 4.13499 4.13677 4.13956 4.14340 4.14839 4.15026 4.15346 4.16081 4.16289 4.16529 4.16642 4.17068 4.17166 4.17634 4.17793 4.18485 4.18601 4.18702 4.19003 4.19216 4.19504 4.20083 4.20481 4.20828 4.21172 4.21571 4.21819 4.21984 4.22173 4.22433 4.22871 4.23143 4.23360 4.23545 4.23759 4.24267 4.24488 4.24681 4.24852 4.25217 4.25362 4.25654 4.26233 4.26362 4.26627 4.26886 4.27176 4.27395 4.27699 4.27891 4.28052 4.28215 4.28445 4.28635 4.28728 4.29087 4.29460 4.29781 4.29951 4.30038 4.30295 4.30550 4.30663 4.30976 4.31155 4.31346 4.31574 4.31704 4.32005 4.32128 4.32365 4.32855 4.32962 4.33132 4.33599 4.33872 4.34000 4.34193 4.34465 4.34606 4.34797 4.35307 4.35758 4.35996 4.36355 4.36473 4.36940 4.37038 4.37551 4.37671 4.38241 4.38619 4.38849 4.39003 4.39344 4.39505 4.39642 4.40282 4.40503 4.40677 4.41446 4.41917 4.42015 4.42371 4.42863 4.43052 4.43429 4.43919 4.44266 4.44487 4.44656 4.45124 4.45273 4.45702 4.46198 4.46321 4.46484 4.46661 4.47033 4.47608 4.47943 4.48096 4.48399 4.48634 4.48842 4.49357 4.49593 4.50007 4.50258 4.50524 4.50585 4.50847 4.51444 4.51919 4.52541 4.52775 4.53191 4.53457 4.53675 4.54066 4.54352 4.54697 4.54760 4.55460 4.55636 4.56369 4.56668 4.57197 4.57792 4.58269 4.58995 4.59344 4.59720 4.59914 4.61537 4.62242 4.62373 4.62649 4.63106 4.63789 4.63962 4.64331 4.64828 4.65076 4.65555 4.65834 4.66314 4.66564 4.66807 4.67355 4.67528 4.67902 4.68148 4.68985 4.69580 4.70067 4.70337 4.71030 4.71375 4.71623 4.71774 4.72219 4.72950 4.73196 4.73790 4.74231 4.74547 4.74603 4.75019 4.75252 4.75719 4.75876 4.76123 4.76167 4.76792 4.77463 4.77735 4.77933 4.78612 4.78958 4.79313 4.79552 4.80005 4.80533 4.80851 4.81497 4.81905 4.82048 4.82519 4.82682 4.82978 4.83598 4.83681 4.84402 4.84616 4.84918 4.85813 4.86753 4.87447 4.87819 4.88642 4.89377 4.89828 4.90516 4.90978 4.91031 4.91545 4.91948 4.92373 4.92652 4.93219 4.93517 4.94027 4.94328 4.94690 4.95246 4.95583 4.95717 4.96259 4.96479 4.96963 4.97423 4.97602 4.98052 4.98489 4.99165 4.99559 5.00227 5.00541 5.01042 5.01791 5.01915 5.02730 5.03044 5.03397 5.03668 5.04201 5.04285 5.05252 5.05586 5.05972 5.06392 5.07012 5.08043 5.08364 5.08987 5.09629 5.10025 5.11118 5.11894 5.12397 5.13471 5.14206 5.14349 5.14678 5.14880 5.15365 5.15991 5.16299 5.16550 5.16726 5.17063 5.17669 5.18137 5.19446 5.19992 5.20470 5.21735 5.22277 5.22510 5.23295 5.24001 5.24481 5.25105 5.25404 5.25873 5.26323 5.26980 5.27411 5.27629 5.28510 5.29280 5.29984 5.31420 5.31861 5.32649 5.33019 5.33163 5.33297 5.34158 5.35099 5.35468 5.35842 5.37136 5.37666 5.38419 5.39000 5.39090 5.39547 5.39839 5.40122 5.40651 5.41008 5.41302 5.41840 5.42267 5.42430 5.42856 5.43098 5.43237 5.43778 5.44072 5.44371 5.44498 5.45450 5.45563 5.45905 5.46076 5.46219 5.46621 5.46919 5.47246 5.48040 5.48181 5.48626 5.49063 5.49398 5.50161 5.50886 5.51509 5.51903 5.52433 5.52643 5.53410 5.53711 5.54310 5.54538 5.54781 5.54887 5.55472 5.56086 5.56625 5.57344 5.57618 5.58017 5.58312 5.58709 5.59136 5.59655 5.60120 5.60508 5.61079 5.61723 5.61901 5.63410 5.63999 5.64405 5.65576 5.65628 5.66045 5.66388 5.67053 5.67805 5.68857 5.69811 5.70387 5.70664 5.71053 5.71505 5.72439 5.73027 5.73235 5.73584 5.73886 5.74379 5.74565 5.74923 5.75130 5.75716 5.76402 5.76828 5.76890 5.77195 5.77488 5.78404 5.78438 5.78864 5.79312 5.79498 5.79924 5.80112 5.80510 5.81885 5.82368 5.82895 5.83540 5.84745 5.85331 5.85704 5.86419 5.86993 5.87873 5.88352 5.89882 5.90954 5.92211 5.92691 5.94316 5.95460 5.95968 5.97355 5.98483 5.99368 5.99950 6.00421 6.00787 6.01122 6.03105 6.03553 6.04732 6.05117 6.05589 6.08047 6.08818 6.09330 6.14869 6.21234 6.23384 6.35770 6.36385 6.39566 6.45307 6.54484 6.55348 6.55578 6.60790 6.71662 6.74911 6.84541 6.84615 6.85249 6.85857 6.86435 6.86717 6.86854 6.87195 6.87652 6.88008 6.88362 6.89502 6.89734 6.90283 6.91268 6.91575 6.92208 6.93184 6.95101 7.02803 7.03406 7.05204 7.05673 7.08897 7.09779 7.10653 7.15189 7.16782 7.17098 7.18547 7.18971 7.19967 7.20904 7.34585 7.40519 7.40994 7.43005 7.45478 7.46368 7.48205 7.55397 7.56442 7.62410 7.65691 7.67472 7.68344 8.51780 8.52781 8.53637 8.55726 8.56350 8.57267 8.65278 8.66137 8.67315 8.68398 8.69374 8.70272 8.77043 8.79089 8.79465 8.82600 8.86372 8.87114 8.95381 8.96591 9.17319 9.18425 9.20831 9.21798 9.24135 9.27550 9.39016 9.42234 9.45943 9.47298 12.98804 12.98863 12.98924 12.98989 12.99077 12.99118 12.99731 13.01019 13.03478 13.18657 13.21363 13.21980 13.22685 13.28172 13.35293 13.50985 22.99591 23.03181 23.25165 23.26971 23.30027 23.33791 23.35068 23.35927 23.38353 23.39175 23.42209 23.45908 23.51794 23.53266 23.54812 23.56700 23.57888 23.59211 23.67853 23.72844 23.74359 23.86888 23.88198 23.89574 23.90240 23.90806 23.90984 23.97930 23.98230 23.99532 24.00327 24.01973 24.11762 24.12377 33.46453 33.66911 44.63135 57.69726 57.80568 57.83662 57.86846 57.94423 57.97983 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 Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H C H O H C H H C H H C C C C H H H F F F F F F -0.035523 0.526159 0.460649 1.522085 0.070538 1.099550 -0.156686 -0.007539 -0.189079 -0.018056 -0.771140 0.048534 -1.386143 0.226229 0.240267 0.184492 -0.245954 -0.004854 -0.136778 0.095199 -0.325774 -0.007110 0.166329 1.513781 0.089370 -0.925023 0.219590 0.173089 -0.117197 -1.351570 0.210463 0.211668 0.212702 -0.527961 0.103565 -0.270653 -0.036961 -0.116146 0.068416 -0.265723 -0.040901 0.209045 1.538980 0.125426 -1.358177 0.221685 0.210407 0.210057 -1.024986 0.209828 0.161024 -0.133619 1.396968 0.071055 -1.341028 0.197224 0.212345 0.234170 -0.934883 -0.108099 0.217979 0.193325 -0.861951 -0.136196 0.143707 0.233502 -0.842591 -0.201551 -0.758225 0.485515 0.214112 0.251999 0.031867 0.472281 0.234703 -0.092621 -1.238525 0.817616 0.792255 0.866734 0.166241 0.227341 0.165269 -0.337766 -0.330909 -0.337737 -0.324617 -0.328884 -0.326198 -0.00000 9.4819 8.5913 7.0360 14.6021 -232.1838 -296.4321 -205.6948 -10.9995 49.2246 21.8893 12.5864 -51.6619 39.0754 -10.9995 49.2246 21.8893 -1643.7286 940.0334 -3297.7904 -547.2905 245.2802 -1062.0183 -314.2648 319.2174 -1320.7435 -45.0432 -19456.1088 -13257.4901 -39880.7927 1611.7976 -8889.5425 1452.5094 3323.8412 -7799.7800 3120.9544 -5242.4863 -9324.7904 -9496.1371 1037.2759 -3002.4706 420.7694 GINC-G1NODEA2 G1FRANK 02-Jun-2023 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 HF=-3748.07999 RMSD=4.731e-07 Dipole=3.7304811,3.3800726,2.7681665 Quadrupole=9.3576975,-38.4093267,29.0516292,-8.1778675,36.5972793,16.2741761 PG=C01 [X(C34H45Cu1F6N2O1)] 0 2.271416 -1.102745 4.31181 0 3.37432 0.749136 6.307658 0 4.640615 -0.965366 6.129924 0 3.878457 -3.324794 7.607504 0 3.884178 -2.304656 7.994657 0 3.497703 -0.425644 5.639319 0 4.421119 0.941305 7.196956 0 4.491948 1.818283 7.815382 0 5.223897 -0.142212 7.082563 0 6.138696 -0.406216 7.582654 0 5.168094 -2.232455 5.693098 0 4.828849 -3.382905 6.420779 0 4.293905 -4.244726 8.761334 0 3.647109 -4.071721 9.624634 0 5.326005 -4.062132 9.069489 0 4.201681 -5.300171 8.496596 0 5.333227 -4.59947 5.962396 0 5.088364 -5.513073 6.48733 0 6.131266 -4.659766 4.827404 0 6.506596 -5.616551 4.484687 0 6.438193 -3.505717 4.121743 0 7.045916 -3.572128 3.228383 0 5.96032 -2.262118 4.538341 0 6.253531 -1.012834 3.721831 0 5.890212 -0.149007 4.27917 0 5.48882 -1.052329 2.389741 0 5.818626 -1.890886 1.771963 0 5.652333 -0.131625 1.825015 0 4.414256 -1.163903 2.554475 0 7.756515 -0.805459 3.493914 0 8.188688 -1.602922 2.885657 0 8.301089 -0.773467 4.440419 0 7.931257 0.137894 2.970625 0 2.290062 1.671114 6.086746 0 2.454579 2.670656 5.116782 0 1.385372 3.540328 4.903678 0 1.466593 4.314957 4.152233 0 0.20449 3.407163 5.6209 0 -0.617903 4.087217 5.434451 0 0.062532 2.393322 6.556866 0 -0.8748 2.28546 7.087166 0 1.102589 1.497552 6.810074 0 0.903248 0.345435 7.782624 0 1.862426 -0.155365 7.91815 0 0.439705 0.82298 9.164945 0 1.129979 1.558659 9.584425 0 0.384578 -0.022306 9.855113 0 -0.552483 1.277894 9.125083 0 -0.072668 -0.685175 7.192989 0 -1.060769 -0.247439 7.033815 0 -0.184874 -1.538697 7.8649 0 0.282806 -1.058774 6.23137 0 3.703509 2.754009 4.253205 0 4.473641 2.129467 4.707214 0 4.270395 4.175508 4.159961 0 3.590014 4.852448 3.639069 0 5.211188 4.167989 3.604363 0 4.465341 4.592275 5.150685 0 3.410618 2.178321 2.857956 0 3.053625 1.14842 2.923882 0 4.312598 2.186173 2.241538 0 2.644189 2.765265 2.346775 0 2.444727 -3.634385 7.146076 0 2.123973 -2.951802 6.35765 0 1.744406 -3.544034 7.979936 0 2.372343 -4.649164 6.748683 0 0.818511 -1.646781 2.975676 0 0.313358 -1.869372 3.910023 0 0.285486 -4.377261 3.694552 0 1.495879 -2.367448 2.534958 0 0.34146 -0.46143 2.161491 0 1.178018 -0.054294 1.581871 0 -0.409719 -0.759653 1.422454 0 -0.253371 0.654411 3.026304 0 -1.081593 0.244876 3.613433 0 0.49431 0.988647 3.752262 0 -0.741401 1.848801 2.212551 0 -0.322655 -3.667791 2.899645 0 -1.727125 -3.146395 3.310716 0 -0.158206 -3.967827 1.385411 0 -1.165514 2.623794 2.855405 0 -1.512255 1.550887 1.496082 0 0.078544 2.300082 1.6458 0 -1.718331 -2.725962 4.590137 0 -2.206345 -2.140226 2.555812 0 -2.631084 -4.156494 3.234531 0 -0.831064 -5.106914 1.075294 0 -0.620139 -3.010652 0.559158 0 1.133206 -4.183347 1.080498