Gaussian 16 13-Feb-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 UB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=tetrahydrofuran) nosymm 5d 7f cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 329.5985 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;14;16;19;24;27;32;7;13;15;21;29;8;9;10;11;12;17;18;20;22;23;25;26;28;30;31;33;34;35;36;37/rA:37nC0C0C0C0C0C0Br0H0H0H0H0H0CuC0N0C0H0H0C0H0N0H0H0C0H0H0C0H0N0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0495,-.6965,.3173;.4536,-.7609,1.6301;.8904,-.7879,-.7268;1.8241,-.9135,1.8957;2.26,-.954,-.4803;2.7339,-1.0161,.8374;-1.8708,1.5494,-1.4948;-.231,-.6875,2.4765;2.1789,-.9514,2.9249;3.7969,-1.1378,1.0351;2.959,-1.0259,-1.3127;.5437,-.7148,-1.7566;-1.972,-.5882,-.0872;-3.5957,-1.6869,-2.2997;-2.4102,-2.2438,-1.631;-4.662,-1.2548,-1.2818;-3.2526,-.8087,-2.8542;-4.057,-2.3925,-3.0105;-2.5899,-3.5242,-.9227;-1.6357,-2.299,-2.286;-4.0797,-.467,-.1617;-5.4319,-.6704,-1.7983;-5.1627,-2.1323,-.8641;-2.034,-3.465,.5115;-2.0862,-4.3435,-1.4506;-3.6543,-3.779,-.9;-4.5355,-.8631,1.1884;-4.2726,.5216,-.3107;-2.4935,-2.2629,1.2377;-.9428,-3.4009,.4747;-2.3093,-4.3891,1.0427;-3.9358,-2.2216,1.5756;-4.1729,-.0932,1.878;-5.6326,-.9022,1.262;-1.9322,-2.1545,2.0791;-4.0924,-2.397,2.6463;-4.4491,-3.0279,1.045; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2994080.1.iqtc12.q/Gau-2017513.inp" -scrdir="/scratch/2994080.1.iqtc12.q/" mem=3GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=tetrahydrofuran) nosymm 5d 7f cphf=conv 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,25=1,27=11,30=1,70=32201,72=20,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=20,87=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 12 12 12 12 12 12 79 1 1 1 1 1 63 12 14 12 1 1 12 1 14 1 1 12 1 1 12 1 14 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 78.9183361 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 62.9295992 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 3 1 1 1 1 1 3 0 2 0 1 1 0 1 2 1 1 0 1 1 0 1 2 1 1 0 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 (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. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. NBasis= 1019 RedAO= T EigKep= 1.67D-06 NBF= 1019 NBsUse= 1016 1.00D-06 EigRej= 8.95D-07 NBFU= 1016 (5D, 7F) 8 9 10 11 12 17 18 20 22 23 25 26 28 30 31 33 34 35 36 37 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 1 2 3 4 5 6 14 16 19 24 27 32 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 15 21 29 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 13 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 7 S 8 1.00 5.6507325256e+05 8.4701723179e+04 1.9276271900e+04 5.4564284576e+03 1.7769503500e+03 6.3919398276e+02 2.4878823961e+02 9.8678305494e+01 2.3660314690e-04 1.8348332508e-03 9.5465849860e-03 3.8877142153e-02 1.2718314231e-01 3.0437662191e-01 4.4490940497e-01 2.4381643058e-01 S 4 1.00 6.0607824568e+02 1.8845598484e+02 3.1497144506e+01 1.3736008320e+01 -2.6527158709e-02 -1.2484584809e-01 5.6468683559e-01 5.5555268564e-01 S 2 1.00 2.1203212766e+01 3.7616420178e+00 -2.4940920493e-01 7.1213119743e-01 S 1 1.00 1.7735933962e+00 1.0000000000e+00 S 1 1.00 4.5197413664e-01 1.0000000000e+00 S 1 1.00 1.6613377099e-01 1.0000000000e+00 S 1 1.00 5.2769579657e-02 1.0000000000e+00 P 6 1.00 3.0196955723e+03 7.1535481126e+02 2.2998328751e+02 8.6167844615e+01 3.4667870802e+01 1.4113870307e+01 2.4971049798e-03 2.0419267596e-02 9.6897148309e-02 2.8053901252e-01 4.4606390473e-01 2.4410073923e-01 P 4 1.00 5.7085653082e+01 8.8193845840e+00 3.9340302872e+00 1.7998830384e+00 -2.1855950710e-02 3.2707075320e-01 5.7855229520e-01 3.3570987698e-01 P 1 1.00 6.6899410512e-01 1.0000000000e+00 P 1 1.00 2.7136238231e-01 1.0000000000e+00 P 1 1.00 1.0083790243e-01 1.0000000000e+00 P 1 1.00 2.9005224647e-02 1.0000000000e+00 D 5 1.00 1.6885370257e+02 4.9977949919e+01 1.8274913338e+01 7.2455694631e+00 2.8562315025e+00 8.9663981988e-03 6.2062059316e-02 2.1474732384e-01 4.0335336746e-01 4.2208813080e-01 D 1 1.00 1.0459621144e+00 1.7874813267e-01 D 1 1.00 5.6865655000e-01 1.0000000000e+00 D 1 1.00 2.2031490000e-01 1.0000000000e+00 D 1 1.00 7.5865567476e-02 1.0000000000e+00 F 1 1.00 5.7083312000e-01 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 37 37 37 1.00e+00 60 F Grimme-D3 -0.0556992413 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.5985 AuxInfo=1/0/N:1;2;3;4;5;6;14;16;19;24;27;32;7;13;15;21;29;8;9;10;11;12;17;18;20;22;23;25;26;28;30;31;33;34;35;36;37/rA:37nC0C0C0C0C0C0Br0H0H0H0H0H0CuC0N0C0H0H0C0H0N0H0H0C0H0H0C0H0N0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0495,-.6965,.3173;.4536,-.7609,1.6301;.8904,-.7879,-.7268;1.8241,-.9136,1.8957;2.26,-.954,-.4803;2.7339,-1.0161,.8374;-1.8708,1.5494,-1.4948;-.231,-.6875,2.4765;2.1789,-.9514,2.9249;3.7969,-1.1378,1.035;2.959,-1.0259,-1.3127;.5437,-.7148,-1.7566;-1.972,-.5882,-.0872;-3.5957,-1.6869,-2.2998;-2.4102,-2.2438,-1.631;-4.662,-1.2548,-1.2818;-3.2526,-.8087,-2.8542;-4.057,-2.3925,-3.0106;-2.5899,-3.5242,-.9227;-1.6357,-2.299,-2.286;-4.0797,-.467,-.1617;-5.4319,-.6704,-1.7983;-5.1627,-2.1323,-.8641;-2.034,-3.465,.5115;-2.0862,-4.3435,-1.4506;-3.6543,-3.779,-.9;-4.5355,-.8631,1.1884;-4.2726,.5216,-.3107;-2.4935,-2.2629,1.2377;-.9428,-3.4009,.4747;-2.3093,-4.3891,1.0427;-3.9359,-2.2216,1.5756;-4.1729,-.0932,1.878;-5.6326,-.9022,1.262;-1.9322,-2.1545,2.0791;-4.0924,-2.397,2.6463;-4.4491,-3.0279,1.045; 0.000000 1.407393 0.000000 1.407824 2.397214 0.000000 2.459397 1.404289 2.786540 0.000000 2.456875 2.784645 1.401447 2.415963 0.000000 2.849520 2.427595 2.428371 1.399364 1.401673 0.000000 3.412438 4.528296 3.698222 5.586887 4.935507 5.763996 0.000000 2.166831 1.091036 3.395398 2.147471 3.875376 3.403661 4.843984 0.000000 3.439549 2.165532 3.875820 1.089361 3.406185 2.161016 6.495231 2.465407 0.000000 3.937658 3.416758 3.416789 2.164074 2.166179 1.088138 6.763466 4.301704 2.494874 0.000000 3.437528 3.873969 2.163092 3.405058 1.089363 2.161871 5.476508 4.964735 4.309484 2.495333 0.000000 2.157208 3.388291 1.089104 3.875337 2.152176 3.408298 3.320355 4.303545 4.964570 4.307674 2.475370 0.000000 1.967536 2.976986 2.939749 4.295067 4.265869 4.814846 2.561383 3.100598 5.141475 5.902702 5.099775 3.021851 0.000000 4.517266 5.718264 4.838181 6.897396 6.175518 7.096147 3.754544 5.927334 7.822083 8.128601 6.661490 4.286598 2.956196 0.000000 3.429714 4.586425 3.719029 5.668871 4.979771 5.836202 3.833720 4.903363 6.594459 6.845396 5.514731 3.328508 2.305731 1.470678 0.000000 4.913621 5.906967 5.599558 7.230602 6.974693 7.697155 3.962213 5.837860 8.036570 8.771249 7.624456 5.255108 3.017864 1.536176 2.484104 0.000000 4.509041 5.817916 4.657397 6.953110 6.003800 7.036277 3.052532 6.128816 7.932280 8.058008 6.403720 3.952936 3.057000 1.093808 2.065306 2.158216 0.000000 5.478254 6.674099 5.680439 7.800353 6.955275 7.925703 4.755582 6.903161 8.728890 8.923316 7.346711 5.055056 4.018576 1.102704 2.153419 2.156194 1.783266 0.000000 3.998374 4.838942 4.431516 5.851657 5.506647 6.142535 5.156060 5.016550 6.645689 7.093621 6.097837 4.290415 3.114437 2.506697 1.474252 3.093936 3.397626 2.791414 0.000000 3.443991 4.697513 3.331029 5.601394 4.499541 5.522143 3.935858 5.220281 6.597024 6.472333 4.866111 2.745854 2.806127 2.053432 1.015751 3.355152 2.271207 2.529113 2.066413 0.000000 4.065020 4.883404 5.012395 6.267897 6.366311 6.908256 3.274420 4.671352 6.995146 7.995216 7.154021 4.897028 2.112512 2.508717 2.846630 1.488053 2.837364 3.438654 3.484943 3.720450 0.000000 5.783319 6.811870 6.413559 8.145794 7.809145 8.587558 4.207225 6.732338 8.961737 9.665310 8.412449 5.975923 3.860806 2.157845 3.410948 1.095955 2.425581 2.515130 4.121612 4.159493 2.132692 0.000000 5.440778 6.296411 6.202131 7.610315 7.525412 8.154539 4.978864 6.129393 8.345714 9.212545 8.208947 5.947172 3.628870 2.171343 2.859527 1.093283 3.059560 2.428443 2.925687 3.806426 2.107082 1.755710 0.000000 3.411829 3.840768 4.153614 4.828104 5.072192 5.369877 5.403320 3.850538 5.467314 6.299973 5.848638 4.399170 2.939118 3.674784 2.494679 3.873951 4.457524 4.200911 1.539308 3.056798 3.691399 4.969032 3.668412 0.000000 4.535923 5.364377 4.693289 6.184874 5.596437 6.288049 5.897005 5.677185 6.988781 7.146087 6.039834 4.492001 3.996799 3.171377 2.132254 4.025363 3.978198 3.181807 1.097169 2.254119 4.545645 4.980647 3.833790 2.150400 0.000000 4.896766 5.690808 5.443453 6.785229 6.567765 7.173595 5.650334 5.716431 7.526756 8.138868 7.175303 5.267483 3.697604 2.517888 2.106931 2.744657 3.578164 2.557114 1.094670 2.861104 3.419928 3.691985 2.233431 2.171722 1.755145 0.000000 4.572787 5.009633 5.754456 6.398966 6.997924 7.279414 4.485512 4.496562 6.935897 8.338365 7.902461 5.873086 2.876506 3.705231 3.791082 2.504215 4.241636 4.494342 3.914449 4.747776 1.478974 3.124253 2.493424 3.672282 5.007626 3.693323 0.000000 4.439923 5.267724 5.342744 6.640599 6.699335 7.264543 2.868304 5.056258 7.366246 8.347626 7.462920 5.178464 2.564114 3.048265 3.586004 2.061574 3.046272 3.978439 4.424264 4.337134 1.018180 2.231068 2.853397 4.645506 5.454293 4.384648 2.057588 0.000000 3.045228 3.330910 4.181534 4.571082 5.221091 5.388829 4.731487 3.022473 5.137901 6.393438 6.145208 4.537260 2.198115 3.749675 2.869975 3.473659 4.408480 4.528661 2.503456 3.626698 2.774794 4.515260 3.399905 1.477721 3.423696 2.866361 2.476196 3.649109 0.000000 2.852458 3.202231 3.410576 3.982645 4.142109 4.397294 5.407902 3.446196 4.663530 5.282072 4.904994 3.795229 3.047354 4.204037 2.815399 4.639382 4.810113 4.781465 2.163590 3.052170 4.342042 5.724950 4.605393 1.093725 2.429567 3.063535 4.456168 5.204904 2.069291 0.000000 4.389533 4.598062 5.132045 5.467341 5.915902 6.070629 6.472716 4.480713 5.958585 6.917885 6.679342 5.429212 3.979585 4.486497 3.429471 4.556541 5.375422 4.844510 2.165536 3.987743 4.468514 5.625890 4.107379 1.100835 2.503634 2.440333 4.172464 5.459021 2.143064 1.779481 0.000000 4.360345 4.626407 5.536155 5.915250 6.649934 6.817846 5.283110 4.109894 6.389418 7.827058 7.570360 5.782754 3.047867 3.926772 3.551116 3.102632 4.699592 4.590888 3.122410 4.495318 2.473320 4.003410 2.732249 2.509090 4.132956 2.938288 1.534557 3.346079 1.482010 3.400196 2.761820 0.000000 4.449985 4.681038 5.736293 6.052894 6.905431 7.045467 4.401539 4.031219 6.494523 8.082141 7.868611 5.986961 2.991888 4.508507 4.477252 3.401864 4.873720 5.403557 4.703325 5.351787 2.075760 3.928527 3.557677 4.220396 5.787853 4.644560 1.095346 2.275584 2.817463 4.831595 4.756615 2.162784 0.000000 5.666135 6.098907 6.820366 7.483517 8.082718 8.377956 5.268850 5.540616 7.986678 9.435176 8.969891 6.877019 3.913933 4.177364 4.533569 2.745386 4.755657 4.791467 4.572199 5.523922 2.151221 3.075616 2.500892 4.481187 5.637133 4.106595 1.100238 2.519907 3.421379 5.371923 4.821848 2.172053 1.778886 0.000000 2.962045 2.799153 4.207988 3.960154 5.056231 4.960776 5.147268 2.281213 4.366224 5.911531 6.058130 4.786967 2.673468 4.707446 3.741825 4.422282 5.281309 5.520477 3.364395 4.377449 3.532762 5.429978 4.370259 2.045769 4.156203 3.805242 3.039435 4.283684 1.017225 2.259746 2.491942 2.067074 3.051283 3.991069 0.000000 4.965929 4.937106 6.228561 6.145601 7.225664 7.195582 6.136561 4.226291 6.441786 8.150033 8.202142 6.611256 3.903817 5.021372 4.598785 4.130233 5.786514 5.656951 4.033049 5.511066 3.407319 4.952763 3.679497 3.151997 4.959641 3.831246 2.162078 4.158630 2.135119 3.955219 3.117580 1.096240 2.429837 2.553960 2.246577 0.000000 5.032009 5.433011 6.055331 6.674313 7.186032 7.462222 5.835196 5.031798 7.195569 8.459859 8.027823 6.174750 3.656526 3.703248 3.454452 2.933162 4.643357 4.123721 2.752178 4.420597 2.855011 3.822114 2.226259 2.511637 3.679920 2.231388 2.171280 3.803702 2.108741 3.571911 2.535986 1.093189 3.063123 2.442622 2.857785 1.757664 0.000000 0.4108504 0.3006440 0.2221897 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= 1141 1141 1141 1141 1141 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -4844.44781051686 -4845.75524639232 -1.307435875467 -4846.24270736917 -0.487460976852 -4847.68056363327 -1.437856264094 -4848.36413681619 -0.683573182920 -4848.67967488764 -0.315538071454 -4848.69384896170 -0.014174074053 -4848.69831709105 -0.004468129351 -4848.69897403643 -0.000656945382 -4848.69912534334 -0.000151306909 -4848.69921316953 -0.000087826196 -4848.69923073174 -0.000017562206 -4848.69923579857 -0.000005066830 -4848.69923703274 -0.000001234170 -4848.69923732701 -0.000000294269 -4848.69923751692 -0.000000189908 -4848.69923755403 -0.000000037111 -4848.69923755701 -0.000000002983 -4848.69923755717 -0.000000000164 -4848.69923755761 -0.000000000431 -4848.69923755771 -0.000000000102 -4848.69923755760 0.000000000109 -4848.69923755772 -0.000000000118 -4848.69923756 23 0.7533 4.838444198804e+03 -1.610097314949e+04 4.138447603480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 399968840 LenY= 398638278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7533 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 C C C C C C Br H H H H H Cu C N C H H C H N H H C H H C H N H H C H H H H H 13 13 13 13 13 13 79 1 1 1 1 1 63 13 14 13 1 1 13 1 14 1 1 13 1 1 13 1 14 1 1 13 1 1 1 1 1 0.12965 0.00655 0.00077 0.01050 0.00844 -0.00143 0.11950 0.00241 0.00066 0.00030 0.00056 0.00219 0.35639 -0.00061 0.00768 -0.00187 -0.00001 0.00015 0.00128 -0.00017 0.04412 0.00040 0.00015 -0.00275 0.00009 -0.00001 -0.00146 -0.00086 0.09271 0.00003 0.00142 -0.00315 0.00022 0.00096 -0.00149 0.00100 0.00033 145.75617 7.35872 0.86229 11.79924 9.48692 -1.60274 134.28498 10.75560 2.96887 1.32752 2.49815 9.79199 422.71896 -0.68514 2.48033 -2.09678 -0.05152 0.67511 1.43973 -0.75686 14.25418 1.78570 0.65512 -3.08612 0.38595 -0.02665 -1.64588 -3.84310 29.95376 0.13770 6.33494 -3.53729 0.97714 4.28522 -6.67093 4.49221 1.46826 52.00942 2.62578 0.30769 4.21026 3.38517 -0.57190 47.91622 3.83786 1.05937 0.47369 0.89140 3.49402 150.83664 -0.24447 0.88504 -0.74818 -0.01838 0.24090 0.51373 -0.27007 5.08625 0.63718 0.23376 -1.10121 0.13772 -0.00951 -0.58729 -1.37131 10.68825 0.04914 2.26046 -1.26219 0.34867 1.52907 -2.38035 1.60293 0.52391 48.61902 2.45461 0.28763 3.93580 3.16450 -0.53462 44.79265 3.58768 0.99031 0.44281 0.83329 3.26626 141.00387 -0.22854 0.82735 -0.69941 -0.01718 0.22519 0.48024 -0.25246 4.75468 0.59564 0.21852 -1.02942 0.12874 -0.00889 -0.54901 -1.28192 9.99150 0.04593 2.11311 -1.17991 0.32594 1.42940 -2.22518 1.49844 0.48976 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 0.210674 0.008163 0.019340 0.012886 0.010664 0.009312 -0.680720 -0.002435 0.000594 0.001145 0.002115 0.002286 2.433255 0.002436 -0.012042 0.004004 -0.001914 -0.000483 -0.003562 -0.003833 0.132882 0.002481 0.002685 -0.004279 -0.001874 -0.000914 0.003091 0.007274 -0.099197 -0.002438 -0.002196 0.007070 0.001699 0.003792 -0.006437 0.000574 0.002305 -0.092335 -0.028681 -0.025826 -0.002908 -0.000890 -0.013888 0.556437 -0.005603 -0.001853 -0.001102 -0.001662 -0.005135 -0.755035 -0.003611 0.001262 -0.003235 -0.002712 -0.000601 0.004528 -0.000468 -0.066261 -0.002086 -0.000704 0.009092 0.002783 0.002425 0.000532 0.002938 0.091326 0.007146 0.004538 -0.003567 -0.003507 -0.002344 -0.005388 -0.001849 0.000113 -0.118338 0.020518 0.006486 -0.009979 -0.009774 0.004576 0.124283 0.008038 0.001260 -0.000043 -0.000454 0.002850 -1.678220 0.001175 0.010780 -0.000769 0.004625 0.001084 -0.000965 0.004301 -0.066621 -0.000395 -0.001981 -0.004813 -0.000909 -0.001511 -0.003623 -0.010212 0.007872 -0.004707 -0.002342 -0.003503 0.001808 -0.001448 0.011824 0.001275 -0.002419 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 -0.039280 -0.003429 -0.006522 0.000823 -0.003805 -0.002613 -0.167723 0.000232 -0.000137 -0.000261 -0.000503 -0.001027 0.032074 0.000875 0.010740 0.002326 0.000667 0.001142 0.002354 -0.000605 -0.008241 0.000326 0.002760 -0.001145 0.000251 0.002681 0.000809 -0.008361 0.068847 -0.003397 0.000444 0.001490 -0.001881 -0.000171 0.003448 0.001269 0.003700 0.065943 0.018567 -0.015206 0.005815 0.002395 0.000869 0.135584 0.004550 0.002332 0.000216 -0.001847 -0.006944 0.604447 0.003321 0.013215 0.004388 0.003825 0.001946 0.001496 -0.001565 -0.010178 0.002745 0.001770 0.000538 0.000053 0.001021 -0.005511 0.000711 -0.052683 -0.000365 -0.000507 -0.005929 -0.004898 -0.002034 0.008029 -0.003095 -0.000992 -0.008542 -0.002420 0.001470 -0.000303 -0.000829 -0.000230 -1.018503 -0.000136 -0.000299 -0.000053 0.000085 0.000501 -1.472703 0.003700 0.024163 0.001789 0.000850 0.001903 0.003861 0.006447 -0.000483 0.000100 0.000880 -0.002073 0.001969 0.001638 -0.005158 -0.002852 -0.165888 -0.001420 -0.000927 -0.003159 0.001558 -0.000621 -0.008574 -0.001862 -0.001153 -0.1863 0.0276 0.9821 0.1273 0.9919 -0.0038 0.9742 -0.1243 0.1883 -0.1311 -0.0973 0.2284 -17.591 -13.063 30.654 -6.277 -4.661 10.938 -5.868 -4.357 10.225 1 C 13 0.0832 0.9964 0.0175 0.8064 -0.057 -0.5887 0.5855 -0.0631 0.8082 -0.029 -0.0051 0.0342 -3.893 -0.691 4.584 -1.389 -0.247 1.636 -1.299 -0.23 1.529 2 C 13 0.1477 0.9887 0.0239 0.5338 -0.1 0.8397 0.8326 -0.1113 -0.5426 -0.0268 -0.0034 0.0301 -3.592 -0.45 4.042 -1.282 -0.161 1.442 -1.198 -0.15 1.348 3 C 13 -0.2343 0.0573 0.9705 -0.0278 0.9975 -0.0656 0.9718 0.0424 0.2321 -0.0114 -0.0029 0.0143 -1.53 -0.391 1.92 -0.546 -0.139 0.685 -0.51 -0.13 0.641 4 C 13 -0.1064 0.0456 0.9933 0.2894 0.9571 -0.013 0.9513 -0.286 0.115 -0.0101 -0.002 0.0121 -1.351 -0.272 1.623 -0.482 -0.097 0.579 -0.451 -0.091 0.541 5 C 13 0.1103 0.9939 0.0071 -0.1689 0.0117 0.9856 0.9794 -0.1099 0.1692 -0.0142 0.0044 0.0098 -1.903 0.594 1.309 -0.679 0.212 0.467 -0.635 0.198 0.437 6 C 13 0.9898 0.142 0.0126 -0.0987 0.6184 0.7796 -0.1029 0.7729 -0.6261 -0.7031 -0.7008 1.4038 -94.306 -94.002 188.308 -33.651 -33.542 67.193 -31.457 -31.356 62.813 7 Br 79 -0.1606 0.985 0.0632 0.9228 0.1726 -0.3443 0.3501 -0.003 0.9367 -0.0056 -0.0041 0.0097 -3.014 -2.182 5.196 -1.076 -0.779 1.854 -1.005 -0.728 1.733 8 H 1 -0.1095 0.9786 0.174 0.7493 0.1963 -0.6324 0.6531 -0.0611 0.7548 -0.0019 -0.0014 0.0033 -1.009 -0.753 1.762 -0.36 -0.269 0.629 -0.337 -0.251 0.588 9 H 1 0.1113 0.9934 0.0264 -0.175 -0.0065 0.9845 0.9783 -0.1142 0.1732 -0.0011 -1.0E-4 0.0012 -0.604 -0.043 0.648 -0.216 -0.015 0.231 -0.202 -0.014 0.216 10 H 1 0.2656 0.9123 0.3116 0.3862 -0.3968 0.8327 0.8834 -0.1008 -0.4577 -0.0018 -0.0014 0.0031 -0.949 -0.721 1.67 -0.339 -0.257 0.596 -0.317 -0.24 0.557 11 H 1 0.3127 0.9269 0.2077 0.6504 -0.3683 0.6644 -0.6922 0.0727 0.718 -0.0054 -0.0042 0.0096 -2.865 -2.255 5.12 -1.022 -0.805 1.827 -0.956 -0.752 1.708 12 H 1 -0.0967 0.5809 0.8082 0.1466 0.8115 -0.5657 0.9845 -0.0637 0.1636 -2.8092 0.2775 2.5316 -397.727 39.292 358.435 -141.919 14.02 127.899 -132.667 13.106 119.561 13 Cu 63 0.1176 0.8504 -0.5129 0.7342 -0.4222 -0.5318 0.6687 0.314 0.6739 -0.0057 -5.0E-4 0.0062 -0.768 -0.063 0.831 -0.274 -0.023 0.297 -0.256 -0.021 0.277 14 C 13 0.1396 0.7333 -0.6654 0.9335 -0.3217 -0.1586 0.3304 0.599 0.7294 -0.0186 -0.018 0.0366 -0.718 -0.694 1.412 -0.256 -0.248 0.504 -0.24 -0.231 0.471 15 N 14 -0.0071 0.889 -0.4579 -0.5656 0.374 0.735 0.8246 0.2642 0.5001 -0.0042 -0.0032 0.0074 -0.56 -0.434 0.994 -0.2 -0.155 0.355 -0.187 -0.145 0.332 16 C 13 0.8877 -0.2611 -0.3792 0.1923 0.9586 -0.2099 0.4183 0.1134 0.9012 -0.0037 -0.0028 0.0065 -1.997 -1.475 3.472 -0.713 -0.526 1.239 -0.666 -0.492 1.158 17 H 1 -0.4408 -0.5973 0.67 0.7548 -0.6506 -0.0834 0.4857 0.469 0.7377 -0.0019 -0.0017 0.0036 -1.01 -0.898 1.908 -0.36 -0.32 0.681 -0.337 -0.299 0.636 18 H 1 0.9537 -0.1368 -0.268 0.1684 -0.4954 0.8522 0.2493 0.8578 0.4494 -0.0043 -0.0029 0.0072 -0.58 -0.391 0.971 -0.207 -0.14 0.346 -0.193 -0.13 0.324 19 C 13 -0.3455 0.7462 -0.569 0.9299 0.3537 -0.1007 -0.1261 0.5639 0.8161 -0.0051 -0.0039 0.009 -2.723 -2.077 4.801 -0.972 -0.741 1.713 -0.908 -0.693 1.601 20 H 1 0.0651 0.5962 0.8002 0.0026 0.8018 -0.5976 0.9979 -0.041 -0.0506 -0.0678 -0.0659 0.1337 -2.615 -2.543 5.158 -0.933 -0.907 1.84 -0.872 -0.848 1.72 21 N 14 -0.3467 0.7986 0.492 -0.3863 -0.5996 0.7009 0.8547 0.053 0.5164 -0.0022 -0.002 0.0042 -1.156 -1.064 2.219 -0.412 -0.379 0.792 -0.385 -0.355 0.74 22 H 1 -0.3644 0.1016 0.9257 -0.4025 0.8792 -0.255 0.8398 0.4655 0.2795 -0.0026 -0.0022 0.0048 -1.377 -1.186 2.563 -0.491 -0.423 0.915 -0.459 -0.396 0.855 23 H 1 -0.3821 0.1021 0.9185 0.92 0.1362 0.3676 -0.0876 0.9854 -0.146 -0.0053 -0.0042 0.0095 -0.707 -0.568 1.275 -0.252 -0.203 0.455 -0.236 -0.189 0.425 24 C 13 0.9396 -0.1742 0.2946 -0.3392 -0.3594 0.8694 0.0455 0.9168 0.3967 -0.0019 -0.0017 0.0036 -1.016 -0.93 1.946 -0.362 -0.332 0.694 -0.339 -0.31 0.649 25 H 1 0.8774 -0.3903 -0.2791 0.1132 -0.3969 0.9108 0.4662 0.8307 0.3041 -0.0024 -0.0021 0.0045 -1.297 -1.119 2.416 -0.463 -0.399 0.862 -0.433 -0.373 0.806 26 H 1 0.3577 0.4317 0.8281 -0.6145 0.7765 -0.1394 0.7032 0.459 -0.543 -0.0087 8.0E-4 0.0079 -1.166 0.11 1.057 -0.416 0.039 0.377 -0.389 0.037 0.352 27 C 13 0.0749 0.2448 0.9667 0.6199 0.7479 -0.2375 0.7811 -0.617 0.0958 -0.0109 -0.0031 0.014 -5.804 -1.647 7.451 -2.071 -0.588 2.659 -1.936 -0.549 2.486 28 H 1 0.621 -0.596 -0.509 0.7443 0.2447 0.6214 0.2458 0.7648 -0.5956 -0.1221 -0.1205 0.2426 -4.709 -4.649 9.358 -1.68 -1.659 3.339 -1.571 -1.551 3.121 29 N 14 0.3768 0.2078 0.9027 0.8777 0.2315 -0.4196 -0.2962 0.9504 -0.0951 -0.0052 -0.0032 0.0083 -2.767 -1.686 4.453 -0.987 -0.602 1.589 -0.923 -0.562 1.485 30 H 1 0.6098 0.0629 0.79 0.7891 -0.1407 -0.5979 0.0736 0.9881 -0.1354 -0.0028 -0.0019 0.0047 -1.497 -1.009 2.507 -0.534 -0.36 0.894 -0.5 -0.337 0.836 31 H 1 0.2709 0.5305 0.8032 -0.3805 0.8255 -0.4168 0.8842 0.1927 -0.4255 -0.0076 -0.0027 0.0102 -1.018 -0.357 1.375 -0.363 -0.127 0.491 -0.34 -0.119 0.459 32 C 13 0.3185 0.9478 0.0141 0.6506 -0.2294 0.7239 -0.6894 0.2214 0.6897 -0.0041 -0.0031 0.0072 -2.196 -1.647 3.843 -0.784 -0.588 1.371 -0.733 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3.97983 3.98877 3.99469 3.99951 4.00404 4.01790 4.03159 4.03536 4.04301 4.05373 4.06092 4.06408 4.07266 4.08083 4.08327 4.08896 4.10072 4.10694 4.11905 4.12784 4.15179 4.15404 4.16677 4.16957 4.17517 4.18617 4.19474 4.20287 4.21975 4.22479 4.23444 4.23513 4.23855 4.24770 4.24914 4.25413 4.25852 4.26271 4.27075 4.27279 4.27894 4.28817 4.29326 4.29835 4.30312 4.30947 4.31362 4.31718 4.32020 4.32544 4.33308 4.34366 4.34543 4.34741 4.35697 4.36488 4.38176 4.38666 4.39044 4.40264 4.40719 4.41215 4.41677 4.42511 4.43089 4.43756 4.45248 4.45608 4.46084 4.47188 4.47997 4.48707 4.49555 4.50313 4.51195 4.53130 4.53287 4.54363 4.54902 4.55292 4.55771 4.56735 4.59181 4.59659 4.60131 4.61894 4.62903 4.64365 4.64632 4.65108 4.66074 4.67558 4.67966 4.68484 4.69805 4.70911 4.71520 4.72018 4.73367 4.73690 4.76073 4.76759 4.78845 4.79606 4.79989 4.80751 4.81449 4.82108 4.82582 4.83305 4.83970 4.85109 4.85707 4.86149 4.87122 4.88029 4.88126 4.89986 4.91422 4.91931 4.93766 4.93897 4.94112 4.98933 4.99781 5.00180 5.01175 5.02250 5.03439 5.04678 5.04938 5.05535 5.06138 5.06702 5.08620 5.11144 5.11220 5.11862 5.13596 5.14179 5.16843 5.18339 5.20448 5.22910 5.24144 5.25859 5.26530 5.27535 5.28639 5.29946 5.33342 5.33913 5.34408 5.35138 5.35896 5.36708 5.39191 5.39879 5.41518 5.42586 5.44551 5.45097 5.45918 5.47075 5.49136 5.49260 5.50087 5.51167 5.52788 5.54028 5.54239 5.55227 5.56715 5.57336 5.58743 5.59500 5.60657 5.61498 5.63474 5.64565 5.66469 5.68119 5.68998 5.69634 5.71233 5.72494 5.73519 5.73674 5.74455 5.77609 5.78179 5.80608 5.81144 5.82105 5.82945 5.86033 5.86806 5.87121 5.89685 5.92161 5.92764 5.94003 5.98365 5.99803 6.04103 6.04826 6.05949 6.07733 6.15437 6.20510 6.22920 6.23602 6.29143 6.30391 6.32238 6.55440 6.74973 6.85994 6.86356 8.09448 12.95034 12.95122 12.95234 12.95379 12.95899 12.96574 12.96746 12.97066 12.98541 13.17370 13.18247 13.21171 13.22468 13.24867 13.29400 13.43078 23.06987 23.17918 23.20908 23.26015 23.35533 23.58049 23.64162 23.66250 23.67266 23.70530 23.72276 23.97025 33.20733 33.22808 33.26383 -9.0750 -11.0714 3.6179 14.7655 -83.6112 -117.8051 -117.9668 28.7043 -9.2206 8.2649 22.8498 -11.3441 -11.5058 28.7043 -9.2206 8.2649 422.7150 291.9704 83.4182 159.2488 37.3451 37.2266 186.0669 81.7892 28.9076 -11.8447 -4847.1503 -2290.8980 -1397.7904 -483.9119 -384.4708 -537.6374 174.1665 -399.9858 152.1838 -1247.4608 -1115.5449 -622.7465 61.7942 -154.6987 -171.2558 GINC-G16NODEAG1 IADMIN 13-Feb-2024 0 TitleCard Required 0 2 Version=ES64L-G16RevB.01 HF=-4848.6992376 S2=0.753252 S2-1=0. S2A=0.750009 RMSD=7.212e-09 Dipole=-3.5703807,-4.3558082,1.4233797 Quadrupole=16.9882968,-8.4340503,-8.5542464,21.3409242,-6.8552596,6.1447869 PG=C01 [X(C12H20Br1Cu1N3)] 0 -0.04951 -0.696501 0.317329 0 0.453592 -0.760937 1.630147 0 0.890414 -0.787887 -0.726778 0 1.824077 -0.913553 1.89568 0 2.25998 -0.953977 -0.48029 0 2.733859 -1.016136 0.837383 0 -1.870801 1.549356 -1.494786 0 -0.230957 -0.687547 2.476531 0 2.178928 -0.95141 2.92493 0 3.796949 -1.13784 1.035049 0 2.958983 -1.025946 -1.312712 0 0.543704 -0.71479 -1.756631 0 -1.971962 -0.588204 -0.087205 0 -3.595738 -1.68688 -2.299751 0 -2.410169 -2.243786 -1.631038 0 -4.661976 -1.254767 -1.281786 0 -3.252626 -0.808688 -2.85425 0 -4.056993 -2.392545 -3.010551 0 -2.589931 -3.524154 -0.922686 0 -1.635709 -2.29899 -2.285953 0 -4.079676 -0.466969 -0.161695 0 -5.431909 -0.670358 -1.798299 0 -5.162685 -2.132338 -0.864142 0 -2.033981 -3.465029 0.511501 0 -2.086224 -4.343547 -1.450564 0 -3.654273 -3.779037 -0.900033 0 -4.535478 -0.863104 1.188374 0 -4.272631 0.521596 -0.310688 0 -2.493467 -2.262857 1.237665 0 -0.942756 -3.400915 0.474721 0 -2.309322 -4.389074 1.042694 0 -3.935854 -2.221563 1.575552 0 -4.172941 -0.093196 1.878005 0 -5.632554 -0.902205 1.261995 0 -1.932163 -2.154463 2.079054 0 -4.092382 -2.396967 2.646288 0 -4.449062 -3.027922 1.04502