Gaussian 16 19-Jun-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) 477.8977999999996 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;67,68,73,76,79;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);;/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;/rA:81nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCCHHHHCHHCHHNHH/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;s68;s68;s67;s68;s73;s73;s73;s76;s76;s76;s79;s79;/rC:2.8805,-.8728,4.2616;4.2748,1.0674,5.9539;5.019,-.8854,6.3982;3.3397,-2.5177,8.0912;3.4979,-1.4401,8.1458;4.1272,-.2387,5.6041;5.2351,1.2312,6.9413;5.4861,2.197,7.3427;5.7067,-.0052,7.2232;6.4535,-.3404,7.9207;5.2164,-2.3101,6.3713;4.4299,-3.1096,7.2116;3.3769,-3.0545,9.5272;2.6362,-2.5352,10.1402;4.3583,-2.9061,9.9838;3.1442,-4.1208,9.5703;4.6315,-4.4892,7.1569;4.0372,-5.1417,7.7835;5.5711,-5.0389,6.2956;5.7097,-6.1132,6.2648;6.3239,-4.2222,5.4629;7.036,-4.6691,4.7811;6.1609,-2.8366,5.48;6.9246,-1.9526,4.5065;6.8083,-.9169,4.8277;6.3109,-2.0675,3.1018;6.4126,-3.0849,2.7155;6.8125,-1.3894,2.4071;5.247,-1.8189,3.1142;8.4283,-2.2528,4.4844;8.6397,-3.251,4.095;8.8638,-2.1828,5.4839;8.9435,-1.5364,3.8398;3.5108,2.128,5.3508;4.006,2.7304,4.1863;3.2338,3.7365,3.6051;3.5784,4.2171,2.6984;2.0187,4.1136,4.1591;1.43,4.8918,3.6882;1.5449,3.4858,5.3024;.5831,3.7727,5.7079;2.2786,2.4739,5.9221;1.7057,1.7309,7.1186;2.4894,1.0943,7.5304;1.2542,2.6775,8.2379;2.0664,3.336,8.555;.9258,2.1022,9.107;.416,3.3047,7.9263;.5597,.8112,6.6676;-.2685,1.3924,6.2548;.1784,.2317,7.512;.8951,.1132,5.8972;5.2903,2.2646,3.5189;5.7964,1.5785,4.1986;6.2575,3.4207,3.2352;5.8478,4.1235,2.5063;7.195,3.0353,2.8266;6.4892,3.979,4.1454;4.9644,1.4805,2.2378;4.3056,.6356,2.451;5.8792,1.0948,1.7813;4.4643,2.1192,1.5054;1.9634,-2.7466,7.4457;1.9269,-2.3327,6.4353;1.1776,-2.2717,8.0382;1.739,-3.8143,7.3785;1.5353,-1.2279,2.8701;.8933,.087,2.3945;.7425,-1.8991,3.235;1.6719,.7586,2.0119;.4572,.6153,3.2514;1.9701,-1.7467,2.0017;-.1909,-.0705,1.3207;.2386,-.5906,.4543;-.9932,-.7125,1.6997;-.7918,1.2538,.8614;-1.2371,1.7647,1.7212;.0189,1.9034,.4943;-1.8544,1.0433,-.1348;-2.2213,1.9313,-.4613;-1.4754,.5687,-.9486;/R:/0/N:13,63,26,30,45,49,55,59,68,73,19,38,17,21,40,36,67,76,9,7,4,24,43,53,12,23,42,35,11,34,6,1,79,3,2/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)(34,35)/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 g16 /aplic/Gaussian/g16b01_iqtc08/g16/l1.exe "/scratch/3191055.1.iqtc08.q/Gau-4042.inp" -scrdir="/scratch/3191055.1.iqtc08.q/" mem=8GB nprocshared=7 #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 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 12 1 1 1 1 12 1 1 12 1 1 14 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 0 1 1 0 1 1 2 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 (Enter /aplic/Gaussian/g16b01_iqtc08/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= 2107 RedAO= T EigKep= 1.11D-06 NBF= 2107 NBsUse= 2081 1.00D-06 EigRej= 8.85D-07 NBFU= 2081 (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 69 70 71 72 74 75 77 78 80 81 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 68 73 76 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 79 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 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 81 81 81 1.00e+00 60 T Grimme-D3 -0.1177763999 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 0 477.8977999999996 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;67,68,73,76,79;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);;/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;/rA:81nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCCHHHHCHHCHHNHH/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;s68;s68;s67;s68;s73;s73;s73;s76;s76;s76;s79;s79;/rC:2.8805,-.8728,4.2616;4.2748,1.0674,5.9539;5.019,-.8854,6.3982;3.3397,-2.5177,8.0912;3.4979,-1.4401,8.1458;4.1272,-.2387,5.6041;5.2351,1.2312,6.9413;5.4861,2.197,7.3427;5.7067,-.0052,7.2232;6.4535,-.3404,7.9207;5.2164,-2.3101,6.3713;4.4299,-3.1096,7.2116;3.3769,-3.0545,9.5272;2.6362,-2.5352,10.1402;4.3583,-2.9061,9.9838;3.1442,-4.1208,9.5703;4.6314,-4.4892,7.1569;4.0372,-5.1417,7.7835;5.5711,-5.0389,6.2956;5.7097,-6.1132,6.2648;6.3239,-4.2223,5.4629;7.036,-4.669,4.7811;6.1609,-2.8366,5.48;6.9246,-1.9526,4.5065;6.8083,-.9169,4.8277;6.3109,-2.0675,3.1018;6.4126,-3.0849,2.7154;6.8124,-1.3893,2.4071;5.2471,-1.8189,3.1142;8.4282,-2.2528,4.4844;8.6397,-3.251,4.095;8.8638,-2.1828,5.4839;8.9435,-1.5364,3.8398;3.5108,2.128,5.3508;4.006,2.7305,4.1863;3.2338,3.7365,3.6051;3.5784,4.2171,2.6984;2.0187,4.1136,4.1591;1.43,4.8918,3.6882;1.5449,3.4858,5.3024;.5831,3.7727,5.7079;2.2786,2.4739,5.9221;1.7057,1.7309,7.1186;2.4894,1.0943,7.5304;1.2542,2.6775,8.2379;2.0664,3.336,8.555;.9258,2.1022,9.107;.416,3.3047,7.9263;.5597,.8112,6.6676;-.2685,1.3924,6.2548;.1784,.2317,7.512;.8951,.1132,5.8972;5.2903,2.2646,3.5189;5.7964,1.5785,4.1987;6.2575,3.4207,3.2352;5.8478,4.1235,2.5063;7.195,3.0353,2.8266;6.4892,3.979,4.1454;4.9644,1.4805,2.2378;4.3056,.6356,2.451;5.8792,1.0948,1.7813;4.4643,2.1192,1.5054;1.9634,-2.7466,7.4457;1.9269,-2.3327,6.4353;1.1776,-2.2717,8.0382;1.739,-3.8143,7.3785;1.5353,-1.2279,2.8701;.8933,.087,2.3945;.7425,-1.8991,3.235;1.6719,.7586,2.0119;.4572,.6153,3.2514;1.9701,-1.7467,2.0017;-.1909,-.0705,1.3207;.2386,-.5906,.4544;-.9932,-.7125,1.6997;-.7918,1.2538,.8614;-1.2371,1.7647,1.7212;.0189,1.9034,.4943;-1.8544,1.0433,-.1348;-2.2213,1.9313,-.4613;-1.4754,.5687,-.9486;/R:/0/N:13,63,26,30,45,49,55,59,68,73,19,38,17,21,40,36,67,76,9,7,4,24,43,53,12,23,42,35,11,34,6,1,79,3,2/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)(34,35)/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 0.1335680 0.0783808 0.0781928 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= 2233 2228 2232 2233 2233 MxSgAt= 81 MxSgA2= 81. 1 Closed 1 1 1 -3012.41155700151 -3012.99160151902 -0.580044517513 -3014.39733696902 -1.405735449993 -3014.48848408320 -0.091147114183 -3014.50285225991 -0.014368176716 -3014.50835582949 -0.005503569578 -3014.50861076487 -0.000254935383 -3014.50864179228 -0.000031027406 -3014.50864504071 -0.000003248430 -3014.50864513733 -0.000000096620 -3014.50864519714 -0.000000059810 -3014.50864520147 -0.000000004328 -3014.50864520303 -0.000000001561 -3014.50864522728 -0.000000024253 -3014.50864522565 0.000000001633 -3014.50864522501 0.000000000637 -3014.50864522455 0.000000000464 -3014.50864522467 -0.000000000116 -3014.50864522702 -0.000000002357 -3014.50864522679 0.000000000229 -3014.50864522316 0.000000003630 -3014.50864522015 0.000000003013 -3014.50864522029 -0.000000000137 -3014.50864521771 0.000000002583 -3014.50864521807 -0.000000000362 -3014.50864521146 0.000000006610 -3014.50864520933 0.000000002124 -3014.50864521216 -0.000000002824 -3014.50864521096 0.000000001202 -3014.50864520915 0.000000001802 -3014.50864520896 0.000000000198 -3014.50864521021 -0.000000001251 -3014.50864521293 -0.000000002725 -3014.50864521324 -0.000000000309 -3014.50864521050 0.000000002739 -3014.50864521305 -0.000000002552 -3014.50864521150 0.000000001549 -3014.50864521273 -0.000000001222 -3014.50864521361 -0.000000000885 -3014.50864521311 0.000000000497 -3014.50864522280 -0.000000009690 -3014.50864522577 -0.000000002967 -3014.50864522696 -0.000000001186 -3014.50864522872 -0.000000001763 -3014.50864522893 -0.000000000210 -3014.50864522910 -0.000000000173 -3014.50864522916 -0.000000000063 -3014.50864523011 -0.000000000947 -3014.50864523133 -0.000000001223 -3014.50864523183 -0.000000000500 -3014.50864523196 -0.000000000125 -3014.50864523081 0.000000001146 -3014.50864522827 0.000000002547 -3014.50864522913 -0.000000000860 -3014.50864522690 0.000000002230 -3014.50864522815 -0.000000001252 -3014.50864523049 -0.000000002343 -3014.50864523117 -0.000000000683 -3014.50864523264 -0.000000001470 -3014.50864521324 0.000000019404 -3014.50864522505 -0.000000011813 -3014.50864522430 0.000000000755 -3014.50864522630 -0.000000002002 -3014.50864523123 -0.000000004932 -3014.50864523256 -0.000000001329 -3014.50864523078 0.000000001784 -3014.50864522998 0.000000000800 -3014.50864523123 -0.000000001255 -3014.50864523220 -0.000000000964 -3014.50864523367 -0.000000001472 -3014.50864523366 0.000000000008 -3014.50864523351 0.000000000146 -3014.50864523320 0.000000000317 -3014.50864523 73 3.004147657282e+03 -1.652771338767e+04 5.800312779610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1062448413 LenY= 1056814911 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. PT754350.800S Thu Jun 20 20:38:33 2024 -14.38435 -14.38376 -14.28071 -10.22162 -10.21915 -10.21915 -10.21888 -10.21837 -10.18904 -10.18898 -10.18823 -10.18818 -10.18070 -10.18047 -10.18014 -10.17987 -10.17767 -10.17668 -10.17377 -10.17368 -10.17288 -10.17277 -10.17006 -10.15978 -10.15962 -10.15950 -10.15924 -10.15334 -10.15291 -10.15288 -10.15227 -10.13244 -10.12773 -10.09071 -4.24375 -2.73972 -2.73492 -2.73289 -1.05063 -0.94864 -0.87599 -0.86321 -0.85843 -0.81868 -0.81792 -0.79410 -0.78922 -0.78443 -0.75314 -0.74704 -0.73412 -0.72903 -0.72803 -0.68371 -0.68323 -0.68173 -0.68117 -0.66180 -0.66105 -0.63839 -0.63763 -0.63560 -0.60180 -0.59622 -0.58502 -0.57695 -0.57492 -0.55200 -0.54464 -0.54303 -0.53957 -0.51713 -0.51063 -0.49569 -0.49058 -0.46854 -0.46781 -0.46273 -0.45695 -0.45092 -0.44579 -0.44506 -0.44299 -0.43932 -0.43830 -0.43603 -0.43468 -0.42862 -0.42659 -0.41853 -0.41684 -0.41614 -0.40927 -0.40664 -0.38968 -0.38936 -0.38717 -0.38652 -0.38490 -0.38119 -0.37978 -0.37901 -0.37829 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0.38111 0.38257 0.38373 0.38674 0.38716 0.38742 0.38912 0.38989 0.39179 0.39378 0.39588 0.39645 0.39733 0.39905 0.40115 0.40264 0.40571 0.40845 0.40864 0.41050 0.41119 0.41250 0.41398 0.41527 0.41700 0.41964 0.42161 0.42230 0.42383 0.42573 0.42724 0.42894 0.43093 0.43247 0.43325 0.43436 0.43504 0.43866 0.44129 0.44188 0.44549 0.44616 0.44700 0.44940 0.45070 0.45439 0.45604 0.45699 0.45967 0.46097 0.46285 0.46384 0.46480 0.46578 0.46643 0.46849 0.47056 0.47291 0.47510 0.47528 0.47808 0.47865 0.48000 0.48211 0.48399 0.48652 0.48794 0.48942 0.49113 0.49512 0.49890 0.49958 0.50100 0.50257 0.50322 0.50402 0.50731 0.50863 0.50914 0.51125 0.51212 0.51379 0.51443 0.51557 0.51763 0.52077 0.52199 0.52364 0.52453 0.52593 0.52682 0.52956 0.53132 0.53345 0.53619 0.53741 0.53872 0.53975 0.54238 0.54407 0.54452 0.54681 0.54864 0.55136 0.55421 0.55547 0.55594 0.55666 0.56034 0.56104 0.56204 0.56469 0.56602 0.56636 0.57017 0.57402 0.57482 0.57670 0.57824 0.57948 0.58115 0.58338 0.58379 0.58486 0.58816 0.59001 0.59117 0.59200 0.59375 0.59583 0.59801 0.60001 0.60208 0.60283 0.60385 0.60620 0.60895 0.61072 0.61205 0.61322 0.61395 0.61586 0.61811 0.61910 0.61997 0.62310 0.62519 0.62651 0.63012 0.63051 0.63292 0.63469 0.63539 0.63654 0.63790 0.63842 0.63957 0.64473 0.64613 0.64780 0.64876 0.64942 0.65214 0.65373 0.65521 0.65585 0.65968 0.66159 0.66216 0.66559 0.66678 0.66805 0.66854 0.67029 0.67206 0.67352 0.67412 0.67545 0.67634 0.67989 0.68039 0.68359 0.68390 0.68680 0.68867 0.68907 0.69156 0.69195 0.69417 0.69446 0.69546 0.69742 0.69962 0.70150 0.70258 0.70304 0.70417 0.70474 0.70637 0.70770 0.70889 0.71074 0.71344 0.71481 0.71599 0.71633 0.71870 0.72015 0.72125 0.72325 0.72583 0.72650 0.72725 0.72962 0.73069 0.73171 0.73354 0.73601 0.73692 0.73906 0.74040 0.74212 0.74228 0.74478 0.74673 0.74705 0.74815 0.75087 0.75409 0.75583 0.75593 0.75800 0.75916 0.75994 0.76309 0.76573 0.76645 0.76853 0.77038 0.77232 0.77540 0.77827 0.78003 0.78095 0.78339 0.78400 0.78510 0.78561 0.78759 0.78917 0.79110 0.79419 0.79497 0.79630 0.79827 0.80009 0.80228 0.80525 0.80589 0.80722 0.81344 0.81422 0.81768 0.81898 0.82025 0.82581 0.82674 0.82854 0.83006 0.83167 0.83247 0.83417 0.83700 0.83830 0.84079 0.84261 0.84443 0.84559 0.84683 0.84839 0.85408 0.85544 0.85719 0.85937 0.85988 0.86134 0.86471 0.86536 0.86600 0.86818 0.87192 0.87310 0.87402 0.87603 0.87748 0.88002 0.88365 0.88516 0.88614 0.88887 0.88926 0.89273 0.89344 0.89470 0.89844 0.90141 0.90286 0.90531 0.90831 0.91302 0.91450 0.91567 0.91906 0.91942 0.92054 0.92195 0.92353 0.92936 0.93462 0.93601 0.93990 0.94042 0.94230 0.94364 0.95071 0.95285 0.95683 0.96275 0.96398 0.96513 0.96790 0.96934 0.97068 0.97305 0.97471 0.97665 0.97863 0.98422 0.98552 0.99044 0.99436 0.99669 0.99718 1.00074 1.00490 1.00576 1.00808 1.00918 1.01127 1.01669 1.01821 1.02270 1.02413 1.02560 1.02693 1.03089 1.03167 1.03781 1.03900 1.04027 1.04240 1.04272 1.04537 1.05063 1.05151 1.05325 1.05550 1.06019 1.06307 1.06453 1.06865 1.07026 1.07396 1.07555 1.07814 1.08373 1.08614 1.08860 1.08907 1.09167 1.09404 1.09957 1.10142 1.10185 1.10751 1.11225 1.11457 1.11629 1.11797 1.12216 1.12520 1.12706 1.12912 1.13221 1.13570 1.13758 1.14102 1.14357 1.14639 1.15305 1.15417 1.15632 1.15746 1.16279 1.16500 1.17263 1.17506 1.17584 1.17875 1.18406 1.18845 1.19144 1.19666 1.19725 1.19799 1.19828 1.20273 1.20528 1.20740 1.21084 1.21406 1.21649 1.21752 1.22017 1.22299 1.22814 1.22991 1.23035 1.23581 1.23643 1.24098 1.24236 1.24461 1.25149 1.25180 1.25370 1.25655 1.25979 1.26316 1.26472 1.26705 1.26866 1.26997 1.27234 1.27464 1.27802 1.28026 1.28220 1.28515 1.28801 1.28979 1.29397 1.29506 1.29592 1.29893 1.29923 1.30171 1.30761 1.30965 1.31302 1.31663 1.31901 1.32027 1.32138 1.32354 1.32592 1.32886 1.33282 1.33886 1.33983 1.34263 1.34493 1.34710 1.35005 1.35328 1.35630 1.35758 1.36179 1.36215 1.36540 1.36749 1.37122 1.37229 1.37563 1.37992 1.38393 1.38528 1.38744 1.38927 1.39173 1.39321 1.39650 1.40090 1.40205 1.40393 1.40680 1.40974 1.41534 1.41660 1.41742 1.41838 1.42046 1.42763 1.42989 1.43086 1.43557 1.43687 1.44008 1.44140 1.44242 1.44356 1.44732 1.45109 1.45365 1.45526 1.45810 1.46024 1.46320 1.46472 1.46823 1.47202 1.47357 1.47668 1.47742 1.47915 1.48146 1.48411 1.48617 1.48732 1.49085 1.49494 1.49578 1.50084 1.50358 1.50459 1.50762 1.50963 1.51136 1.51382 1.51595 1.51814 1.52369 1.52524 1.53033 1.53241 1.53559 1.53713 1.54281 1.54396 1.54655 1.54820 1.55593 1.55633 1.55904 1.56116 1.56369 1.56719 1.57094 1.57326 1.57359 1.57557 1.58067 1.58471 1.58710 1.59048 1.59295 1.60337 1.60475 1.60703 1.61056 1.61317 1.61497 1.62034 1.62217 1.62489 1.62625 1.62929 1.63609 1.63870 1.63913 1.63966 1.64533 1.64685 1.64968 1.65318 1.65588 1.66249 1.66356 1.66471 1.67288 1.67447 1.67670 1.67892 1.68151 1.68280 1.68529 1.69075 1.69151 1.69652 1.69680 1.69876 1.70522 1.70688 1.71357 1.71526 1.71669 1.71804 1.72201 1.72677 1.72900 1.73356 1.73586 1.73802 1.74130 1.74686 1.75193 1.75502 1.75898 1.76095 1.76468 1.76642 1.77045 1.77323 1.77496 1.77706 1.78076 1.78310 1.78577 1.78846 1.79080 1.79430 1.79679 1.80202 1.80408 1.80805 1.81275 1.81696 1.82012 1.82076 1.82316 1.82399 1.82510 1.82889 1.83234 1.83962 1.84199 1.84513 1.84698 1.85078 1.85154 1.85812 1.85954 1.86035 1.86354 1.86733 1.86947 1.87060 1.87508 1.87790 1.88237 1.88478 1.88819 1.88958 1.89426 1.89646 1.89851 1.90346 1.90476 1.90746 1.91573 1.91934 1.92121 1.92324 1.93062 1.93294 1.93451 1.94273 1.94557 1.94649 1.95551 1.96631 1.96762 1.97232 1.97600 1.98000 1.98055 1.98676 1.98978 1.99093 1.99899 2.00686 2.01521 2.01822 2.02263 2.03245 2.03377 2.03457 2.03778 2.04300 2.04579 2.04949 2.05224 2.06101 2.06329 2.07654 2.08162 2.08632 2.09157 2.10436 2.10742 2.10928 2.11242 2.11607 2.12292 2.13247 2.13442 2.13774 2.14037 2.14341 2.14772 2.15021 2.15535 2.16250 2.16422 2.16613 2.17330 2.17971 2.18909 2.19030 2.20226 2.20358 2.20958 2.21329 2.21519 2.21998 2.22132 2.22338 2.22620 2.24116 2.24727 2.25471 2.26248 2.26716 2.26871 2.27554 2.27699 2.28152 2.28879 2.29181 2.29520 2.30295 2.30868 2.31028 2.31924 2.32187 2.32444 2.32902 2.33284 2.33632 2.34530 2.34703 2.35823 2.35974 2.36487 2.36795 2.37133 2.37226 2.37299 2.37470 2.38335 2.39894 2.40188 2.40911 2.41563 2.41920 2.43297 2.43479 2.43736 2.44853 2.45233 2.46022 2.46221 2.46367 2.47446 2.47537 2.48761 2.49020 2.49202 2.49848 2.50154 2.51169 2.52943 2.54472 2.56515 2.57278 2.57469 2.58575 2.58738 2.59732 2.59999 2.60974 2.61454 2.61567 2.62163 2.63210 2.63759 2.64524 2.64907 2.65964 2.66244 2.66767 2.67306 2.67634 2.67887 2.68670 2.68828 2.69558 2.70179 2.70820 2.70949 2.71468 2.72712 2.73727 2.73821 2.74312 2.74575 2.75150 2.76248 2.77728 2.78575 2.78715 2.78854 2.79470 2.79686 2.80973 2.81160 2.81574 2.81891 2.82695 2.82856 2.82949 2.83552 2.83822 2.83914 2.84452 2.85082 2.85297 2.85455 2.85999 2.86593 2.86715 2.86804 2.87211 2.87364 2.87613 2.88379 2.88838 2.88938 2.89222 2.89538 2.89908 2.90283 2.90488 2.90859 2.91376 2.91656 2.91740 2.92041 2.93349 2.93692 2.93911 2.94541 2.94682 2.94822 2.95050 2.95395 2.95641 2.95949 2.96088 2.96416 2.96685 2.97665 2.97867 2.98446 2.99543 2.99682 2.99860 3.00137 3.00419 3.00555 3.00941 3.01073 3.01405 3.01933 3.02497 3.02829 3.03309 3.03708 3.03792 3.04045 3.04245 3.04390 3.04473 3.05179 3.05637 3.05894 3.05962 3.06733 3.07113 3.07746 3.07967 3.08259 3.08710 3.09093 3.09381 3.09559 3.09845 3.10037 3.10573 3.10857 3.11156 3.11250 3.11971 3.12421 3.12821 3.13197 3.13462 3.13501 3.14288 3.14651 3.14742 3.14876 3.15121 3.15245 3.15737 3.16021 3.16146 3.16538 3.16742 3.17058 3.17405 3.17651 3.17905 3.18390 3.18524 3.18885 3.19215 3.19273 3.19620 3.20062 3.20166 3.20404 3.20858 3.21081 3.21543 3.21656 3.22072 3.22184 3.22549 3.22799 3.22956 3.23124 3.23290 3.23775 3.24018 3.24231 3.24483 3.24804 3.24899 3.25341 3.25446 3.25723 3.26153 3.26517 3.26970 3.27082 3.27629 3.27686 3.27948 3.28345 3.28573 3.28783 3.29214 3.29907 3.29962 3.30379 3.30720 3.30803 3.31328 3.31547 3.31811 3.32232 3.32643 3.33041 3.33182 3.33295 3.33548 3.34059 3.34325 3.35060 3.35090 3.35259 3.35333 3.35488 3.35814 3.36481 3.36566 3.36918 3.37088 3.37237 3.37389 3.37905 3.38152 3.38241 3.38533 3.38748 3.38987 3.39255 3.39611 3.39854 3.40378 3.40583 3.40833 3.40864 3.41186 3.41723 3.41917 3.42086 3.42220 3.42289 3.42724 3.43221 3.43273 3.43830 3.44312 3.44710 3.44899 3.45042 3.45466 3.45633 3.45958 3.46166 3.46324 3.46545 3.46884 3.47266 3.47571 3.47694 3.47939 3.48172 3.48263 3.48790 3.49390 3.49797 3.50092 3.50113 3.50246 3.51043 3.51111 3.51451 3.51865 3.52109 3.52171 3.52602 3.53056 3.53136 3.53473 3.53629 3.53768 3.54014 3.54345 3.54758 3.55046 3.55187 3.55452 3.55862 3.55998 3.56192 3.56359 3.56872 3.57074 3.57363 3.57655 3.58078 3.58328 3.58403 3.58611 3.59253 3.59535 3.59663 3.59696 3.60432 3.60582 3.61044 3.61225 3.61593 3.62006 3.62331 3.62698 3.62786 3.62857 3.63133 3.63282 3.63788 3.64001 3.64096 3.64519 3.64768 3.65036 3.65473 3.66113 3.66185 3.66271 3.66722 3.66756 3.66977 3.67489 3.67717 3.68326 3.68418 3.68674 3.68945 3.69004 3.69545 3.69584 3.69800 3.70173 3.70801 3.70916 3.71671 3.71736 3.72029 3.72451 3.73010 3.73084 3.73490 3.73560 3.73648 3.74496 3.74635 3.75016 3.76451 3.76679 3.76856 3.77295 3.77387 3.77624 3.77997 3.78448 3.79332 3.79608 3.80027 3.80439 3.80800 3.80943 3.81358 3.81685 3.81750 3.82395 3.82724 3.82984 3.83286 3.83449 3.83654 3.84265 3.84690 3.85016 3.85379 3.85569 3.85794 3.86192 3.86590 3.86693 3.86858 3.87071 3.88218 3.88489 3.88691 3.88775 3.89739 3.89947 3.90406 3.90516 3.91137 3.91329 3.91687 3.92442 3.92611 3.93237 3.93439 3.93742 3.94150 3.94385 3.94757 3.95073 3.95297 3.95784 3.96287 3.96824 3.97609 3.97947 3.98307 3.98318 3.98812 3.99214 3.99991 4.00172 4.00919 4.01157 4.01504 4.02033 4.02609 4.02983 4.03327 4.03357 4.03867 4.04172 4.04402 4.04877 4.05642 4.06046 4.06103 4.06894 4.07076 4.07171 4.07857 4.08102 4.08486 4.08735 4.09070 4.09416 4.09566 4.10172 4.10515 4.10680 4.11015 4.11397 4.11604 4.12230 4.12372 4.12571 4.12652 4.12901 4.13350 4.13586 4.14014 4.14351 4.14411 4.14878 4.15177 4.15406 4.15578 4.15832 4.16243 4.16710 4.17296 4.17336 4.17693 4.18155 4.18470 4.19082 4.19295 4.19506 4.19772 4.20111 4.20557 4.21154 4.21272 4.21913 4.22043 4.22552 4.22688 4.23416 4.23685 4.23874 4.24032 4.24620 4.24855 4.24878 4.25007 4.25262 4.25525 4.25801 4.26454 4.26590 4.26617 4.27076 4.27533 4.27657 4.27797 4.27917 4.28167 4.28733 4.28910 4.29077 4.29252 4.29496 4.29655 4.29843 4.29900 4.30267 4.30438 4.30587 4.30764 4.31115 4.31424 4.31792 4.32021 4.32204 4.32651 4.32772 4.33011 4.33246 4.33484 4.34239 4.34290 4.34721 4.34972 4.35251 4.35546 4.35655 4.36176 4.36411 4.36569 4.36671 4.36794 4.37354 4.37780 4.37934 4.38349 4.38555 4.39087 4.39517 4.39724 4.40098 4.40385 4.40595 4.40880 4.41508 4.41926 4.42210 4.42501 4.42848 4.43211 4.43733 4.43788 4.44375 4.44504 4.44763 4.44813 4.45557 4.45844 4.45888 4.46177 4.46945 4.47033 4.47436 4.47920 4.48307 4.48313 4.48959 4.49265 4.49395 4.49871 4.50313 4.50720 4.51597 4.51835 4.52118 4.52442 4.52596 4.52750 4.53264 4.53624 4.53758 4.54052 4.54312 4.55075 4.55701 4.56251 4.56591 4.57048 4.57761 4.58436 4.58529 4.59291 4.59796 4.60243 4.60746 4.61635 4.61721 4.62734 4.63400 4.63702 4.64864 4.65225 4.65359 4.66049 4.66321 4.66393 4.66676 4.67446 4.67774 4.67847 4.68302 4.68968 4.69620 4.69655 4.70061 4.70174 4.70910 4.71293 4.72137 4.72484 4.72717 4.73489 4.73706 4.73935 4.74296 4.74543 4.74606 4.75172 4.75309 4.75724 4.75834 4.76047 4.76560 4.76791 4.77020 4.77789 4.78624 4.79112 4.79370 4.80568 4.80720 4.81067 4.81488 4.81825 4.82088 4.82633 4.83106 4.83293 4.83734 4.83814 4.84173 4.84501 4.84710 4.85488 4.85784 4.88360 4.88493 4.89501 4.89651 4.90306 4.90725 4.90929 4.91195 4.91407 4.91690 4.91991 4.92470 4.93467 4.93644 4.93880 4.94418 4.94978 4.95193 4.95649 4.96153 4.96612 4.97291 4.97674 4.97979 4.98171 4.99259 4.99655 4.99778 5.00578 5.01305 5.01596 5.01944 5.02674 5.02773 5.03001 5.03410 5.03894 5.04138 5.04647 5.05872 5.05891 5.06244 5.07690 5.08101 5.09228 5.09349 5.10083 5.10693 5.11433 5.13206 5.13566 5.13735 5.13928 5.14712 5.14726 5.15086 5.15379 5.16093 5.16170 5.16399 5.16934 5.17068 5.19071 5.19729 5.20145 5.21193 5.21597 5.22256 5.23713 5.24025 5.24293 5.24833 5.25540 5.25640 5.26133 5.26308 5.26539 5.27424 5.28990 5.30021 5.31136 5.31232 5.31758 5.32012 5.32883 5.33048 5.33546 5.34113 5.35005 5.35441 5.36189 5.36768 5.37235 5.38323 5.39114 5.39199 5.39314 5.39634 5.39843 5.40287 5.40809 5.41020 5.41321 5.41919 5.42060 5.42242 5.43334 5.43657 5.43801 5.43859 5.44330 5.45075 5.45221 5.45604 5.45728 5.45906 5.46457 5.46679 5.46794 5.47827 5.48153 5.48572 5.48862 5.50044 5.50732 5.51230 5.51550 5.51852 5.52744 5.53392 5.54032 5.54760 5.54971 5.55604 5.56395 5.56639 5.57129 5.57278 5.57844 5.58292 5.58404 5.59353 5.59617 5.60470 5.60897 5.61396 5.62205 5.62338 5.63037 5.63504 5.64189 5.64828 5.65433 5.65696 5.66512 5.66916 5.68261 5.69313 5.69913 5.70728 5.70861 5.71105 5.72379 5.72997 5.73188 5.73417 5.73941 5.74135 5.74337 5.74522 5.74601 5.75249 5.75780 5.76510 5.76832 5.77139 5.77296 5.77544 5.77994 5.78439 5.79202 5.79473 5.79599 5.79933 5.81377 5.82035 5.83386 5.83902 5.84761 5.85270 5.85713 5.86230 5.87344 5.87556 5.87889 5.89329 5.90657 5.91544 5.92109 5.93692 5.94420 5.95900 5.96624 5.97622 5.98422 5.98854 6.00024 6.00510 6.01181 6.02096 6.03633 6.04725 6.04857 6.05683 6.06041 6.07705 6.08475 6.14505 6.25416 6.25510 6.35862 6.39843 6.55459 6.55559 6.55648 6.60548 6.66064 6.73001 6.86016 13.01804 13.01880 13.02008 13.02048 13.02082 13.02111 13.02638 13.03451 13.06918 13.20876 13.23672 13.23936 13.24677 13.28898 13.36283 13.53975 23.22662 23.26265 23.29167 23.31506 23.33476 23.35333 23.36290 23.38618 23.39127 23.43973 23.46230 23.50807 23.53472 23.53626 23.54452 23.56184 23.60402 23.65928 23.67926 23.75969 23.87001 23.88541 23.89667 23.89730 23.95352 23.96650 23.97182 23.98644 24.00993 24.11897 24.12786 33.02946 33.44634 33.64738 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 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 C H H H H C H H C H H N H H -0.918028 0.602602 0.376998 1.415640 0.055649 1.241297 -0.087786 -0.071364 -0.127709 -0.021623 -0.716937 0.095934 -1.305552 0.212495 0.220055 0.191948 -0.290363 -0.001260 -0.128068 0.095086 -0.288381 -0.001344 0.099946 1.423297 0.057867 -0.861056 0.240948 0.156226 -0.081039 -1.309637 0.192392 0.220011 0.211928 -0.472614 0.220187 -0.254997 -0.025811 -0.198253 0.070675 -0.253643 -0.026735 0.213189 1.419962 0.137880 -1.308689 0.218203 0.209380 0.200354 -1.074921 0.215481 0.210478 -0.023202 1.428219 0.145249 -1.316182 0.202543 0.208632 0.218145 -1.059385 -0.033936 0.208669 0.215741 -0.860682 -0.083738 0.156284 0.239499 -0.772250 0.469455 0.273759 -0.052659 -0.053333 0.271854 -0.164539 0.152564 0.079683 -0.227562 0.136219 0.136422 -0.534679 0.123948 0.114965 -0.00000 6.5040 2.7707 5.2576 8.8103 -192.0842 -213.4359 -167.9683 -1.5959 37.5574 2.6782 -0.9214 -22.2731 23.1945 -1.5959 37.5574 2.6782 -2120.2916 58.6128 -2926.1951 -751.1954 22.3548 -908.6684 -532.3923 27.5866 -1070.7381 -5.1259 -23530.2108 -8325.1295 -37785.5573 1650.5888 -11499.2259 1391.4441 1285.3135 -10871.7671 1589.9018 -5323.1909 -9576.8217 -7971.3353 593.4758 -4055.3068 610.5930 GINC-G82NODEC1 ROOT 20-Jun-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3014.5086452 RMSD=2.976e-08 Dipole=2.558871,1.0900824,2.0684906 Quadrupole=-0.6850291,-16.5595261,17.2445552,-1.186512,27.9229939,1.9912081 PG=C01 [X(C31H46Cu1N3)] 0 2.880549 -0.872828 4.261616 0 4.274833 1.067358 5.953854 0 5.019015 -0.885433 6.398177 0 3.339676 -2.517747 8.091237 0 3.497873 -1.440053 8.145834 0 4.127159 -0.238698 5.604108 0 5.235129 1.231231 6.94133 0 5.486117 2.196955 7.34271 0 5.706689 -0.005172 7.223218 0 6.453531 -0.340384 7.920738 0 5.21638 -2.310134 6.371328 0 4.429884 -3.109577 7.211626 0 3.376875 -3.054534 9.527191 0 2.636182 -2.535171 10.140155 0 4.358296 -2.906061 9.983817 0 3.144243 -4.120808 9.570265 0 4.631448 -4.489175 7.156873 0 4.037182 -5.141679 7.783469 0 5.571085 -5.038925 6.295598 0 5.709686 -6.113169 6.26475 0 6.323851 -4.222252 5.462886 0 7.036039 -4.669048 4.78112 0 6.160929 -2.836602 5.48002 0 6.924622 -1.952566 4.506483 0 6.808327 -0.916891 4.827718 0 6.310889 -2.067501 3.101837 0 6.412627 -3.084894 2.715446 0 6.812447 -1.389346 2.407057 0 5.247052 -1.81892 3.114235 0 8.428246 -2.252778 4.48435 0 8.639746 -3.250978 4.094958 0 8.863779 -2.182792 5.483921 0 8.943476 -1.536359 3.839826 0 3.510784 2.128048 5.350786 0 4.006013 2.730454 4.186309 0 3.233848 3.736492 3.605108 0 3.578431 4.217092 2.69837 0 2.018695 4.113557 4.159094 0 1.429967 4.891831 3.688242 0 1.544868 3.48577 5.302373 0 0.583121 3.772678 5.707891 0 2.278627 2.473919 5.922108 0 1.705674 1.730871 7.118624 0 2.489412 1.094348 7.5304 0 1.254181 2.677478 8.237885 0 2.066357 3.335979 8.555004 0 0.925802 2.102161 9.107048 0 0.416023 3.304736 7.926255 0 0.559729 0.811172 6.667631 0 -0.268491 1.392359 6.254801 0 0.17841 0.231733 7.512038 0 0.895106 0.11315 5.897196 0 5.290332 2.264607 3.51888 0 5.796412 1.578539 4.198651 0 6.257539 3.420741 3.235178 0 5.847782 4.123515 2.506251 0 7.194996 3.035261 2.826645 0 6.489196 3.979019 4.145392 0 4.964378 1.48053 2.237798 0 4.305558 0.635631 2.450954 0 5.879238 1.094761 1.781317 0 4.464311 2.119157 1.505445 0 1.963407 -2.746643 7.44573 0 1.92693 -2.332724 6.435338 0 1.177595 -2.27166 8.038204 0 1.738972 -3.814273 7.378473 0 1.535255 -1.227883 2.87012 0 0.893289 0.087023 2.394456 0 0.742523 -1.899118 3.234992 0 1.671906 0.758641 2.01188 0 0.457207 0.615342 3.251431 0 1.970067 -1.746714 2.001727 0 -0.190916 -0.070511 1.320696 0 0.238566 -0.59057 0.454354 0 -0.993204 -0.712538 1.69967 0 -0.791791 1.253815 0.861358 0 -1.237129 1.764668 1.721235 0 0.018901 1.90341 0.494286 0 -1.854387 1.043283 -0.134829 0 -2.22132 1.931323 -0.461261 0 -1.475434 0.568705 -0.9486