Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9995;-.0196,-1.1668,.1162;-.0128,-.7094,-1.2388;-.1113,-2.542,.3869;-.0567,-1.5985,-2.2963;-.1499,-3.4433,-.6722;-.1682,-2.9076,1.4058;-.115,-2.9653,-1.9886;-.0546,-1.2751,-3.3299;-.2154,-4.5094,-.4975;-.0031,-.0467,2.4504;-.7583,.8859,3.1966;.7473,-1.007,3.1644;-.7637,.8503,4.5852;-1.3819,1.606,2.6769;.7458,-1.0236,4.5541;1.3682,-1.7122,2.6214;-.0081,-.0986,5.2928;-1.3715,1.5653,5.134;1.3452,-1.7634,5.0785;.0209,1.1589,.1599;.109,2.5232,.4822;.0216,.7526,-1.2112;.1522,3.4635,-.5424;.159,2.851,1.5143;.0702,1.6806,-2.2344;.1253,3.035,-1.8759;.0737,1.3959,-3.2794;.215,4.5225,-.3277;.0126,-.1032,6.8005;.7561,.6102,7.1803;-.9579,.1895,7.2148;.2737,-1.0898,7.1961;.1721,4.0382,-2.9387;.1585,3.6444,-4.1089;.222,5.2286,-2.6153;-.1573,-3.9284,-3.0881;-.2057,-5.13,-2.809;-.1418,-3.4917,-4.2429; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-74533.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 39 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 650 RedAO= T EigKep= 1.19D-06 NBF= 650 NBsUse= 640 1.00D-06 EigRej= 9.16D-07 NBFU= 640 Grimme-D3 -0.0384044334 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9995;-.0196,-1.1668,.1162;-.0128,-.7093,-1.2388;-.1112,-2.542,.3869;-.0567,-1.5985,-2.2963;-.1499,-3.4433,-.6722;-.1682,-2.9076,1.4058;-.115,-2.9653,-1.9886;-.0546,-1.2751,-3.3299;-.2154,-4.5094,-.4975;-.0031,-.0467,2.4504;-.7583,.8859,3.1966;.7473,-1.007,3.1644;-.7637,.8503,4.5852;-1.3819,1.606,2.6769;.7458,-1.0236,4.5541;1.3682,-1.7122,2.6214;-.0081,-.0986,5.2928;-1.3715,1.5653,5.134;1.3452,-1.7634,5.0786;.0209,1.1589,.1599;.1089,2.5232,.4822;.0216,.7526,-1.2112;.1522,3.4635,-.5424;.159,2.8509,1.5143;.0702,1.6806,-2.2345;.1253,3.035,-1.8759;.0737,1.3959,-3.2794;.215,4.5225,-.3277;.0126,-.1032,6.8005;.7561,.6102,7.1803;-.9579,.1895,7.2148;.2736,-1.0898,7.1961;.1721,4.0382,-2.9387;.1585,3.6444,-4.1089;.222,5.2286,-2.6153;-.1573,-3.9284,-3.0881;-.2057,-5.13,-2.809;-.1418,-3.4917,-4.2429; 0.000000 1.447544 0.000000 2.342019 1.430108 0.000000 2.597526 1.404589 2.451746 0.000000 3.654662 2.451067 1.382341 2.844724 0.000000 3.812483 2.412714 2.795391 1.391295 2.459516 0.000000 2.920743 2.171559 3.442402 1.083966 3.928236 2.146004 0.000000 4.197109 2.770180 2.379491 2.412925 1.402175 1.400870 3.395239 0.000000 4.507970 3.448009 2.166737 3.927245 1.083112 3.431272 5.010483 2.158653 0.000000 4.737186 3.404172 3.877009 2.159621 3.425496 1.082351 2.488042 2.148897 4.302292 0.000000 1.451174 2.589092 3.748248 3.239748 4.994198 4.616194 3.050141 5.313695 5.909659 5.352667 0.000000 2.494319 3.774670 4.772159 4.479200 6.069309 5.837808 4.236280 6.490908 6.910947 6.561296 1.413129 0.000000 2.494209 3.147293 4.478234 3.287508 5.551170 4.632534 2.746516 5.579592 6.549176 5.157835 1.412472 2.418874 0.000000 3.767797 4.959234 6.075758 5.436767 7.338310 6.815571 4.958353 7.628489 8.226124 7.406804 2.437285 1.389000 2.784114 0.000000 2.713783 4.012661 4.750580 4.905559 6.062816 6.183069 4.843770 6.653493 6.792986 6.988317 2.164263 1.085197 3.405775 2.143567 0.000000 3.768281 4.505691 5.850763 4.517216 6.921114 5.828521 3.781128 6.878778 7.928536 6.212355 2.437308 2.784051 1.389756 2.406432 3.868566 0.000000 2.714537 2.915426 4.220655 2.805411 5.121227 4.018658 2.295092 5.002228 6.134667 4.478843 2.164103 3.406265 1.085158 3.868778 4.310051 2.143988 0.000000 4.294033 5.285682 6.560076 5.481642 7.736026 6.840237 4.798483 7.826107 8.702756 7.281893 2.842860 2.434316 2.434300 1.404310 3.411181 1.403428 3.410856 0.000000 4.635276 5.871144 6.901642 6.402563 8.182150 7.764725 5.946005 8.534436 9.024442 8.363785 3.416556 2.142670 3.871106 1.087143 2.457482 3.394339 4.955882 2.157010 0.000000 4.635760 5.181088 6.547038 4.973806 7.508683 6.174855 4.133881 7.315797 8.538178 6.408451 3.416414 3.871031 2.143226 3.394438 4.955611 1.087049 2.457758 2.156109 4.296944 0.000000 1.447577 2.326445 2.334077 3.710193 3.693568 4.679959 4.257309 4.652282 4.255482 5.711239 2.588544 3.146978 3.774399 4.504867 2.915976 4.959589 4.014647 5.284762 5.181272 5.872533 0.000000 2.597740 3.710323 3.664167 5.070869 4.973557 6.082686 5.515790 6.023192 5.383884 7.107974 3.238998 3.286542 4.479351 4.516055 2.807221 5.437441 4.909237 5.479927 4.974811 6.405463 1.404617 0.000000 2.341931 2.333966 1.462565 3.664073 2.590591 4.233791 4.503481 3.800716 2.933627 5.315452 3.747914 4.478294 4.771664 5.850148 4.220844 6.075976 4.751532 6.559518 6.546986 6.902365 1.430061 2.451628 0.000000 3.812694 4.680041 4.233792 6.082672 5.361357 6.914636 6.670047 6.594891 5.501578 7.981550 4.615514 4.631843 5.837858 5.827533 4.020899 6.816211 6.186778 6.838427 6.176307 7.767822 2.412818 1.391345 2.795296 0.000000 2.921239 4.257775 4.503858 5.516118 5.862166 6.670375 5.768886 6.795153 6.366824 7.639552 3.049439 2.744683 4.237099 3.779455 2.296883 4.959498 4.848706 4.796326 4.134915 5.950052 2.171731 1.084052 3.442457 2.146017 0.000000 3.654594 3.693411 2.590424 4.973418 3.282219 5.361308 5.861753 4.656127 3.154659 6.435495 4.993720 5.551127 6.068773 6.920431 5.122062 7.338500 6.064286 7.735080 7.509075 8.183340 2.451051 2.844586 1.382309 2.459355 3.928204 0.000000 4.197317 4.652340 3.800694 6.023198 4.656160 6.594924 6.794869 6.006196 4.552323 7.676902 5.313227 5.579422 6.490740 6.878112 5.004101 7.629001 6.656306 7.824777 7.317016 8.536803 2.770390 2.413015 2.379542 1.400867 3.395335 1.402139 0.000000 4.507761 4.255135 2.933224 5.383591 3.154405 5.501376 6.366301 4.552133 2.674516 6.534189 5.909174 6.549201 6.910228 7.927872 6.135206 8.226162 6.793826 8.701927 8.538353 9.025178 3.447915 3.927092 2.166621 3.431124 5.010443 1.083089 2.158580 0.000000 4.737429 5.711358 5.315460 7.107991 6.435543 7.981574 7.639255 7.676883 6.534371 9.043764 5.351921 5.156861 6.561532 6.211205 4.481410 7.407584 6.992715 7.279693 6.410296 8.367618 3.404262 2.159671 3.876909 1.082342 2.487987 3.425334 2.148834 4.302155 0.000000 5.801583 6.768439 8.062103 6.862692 9.219073 8.186819 6.082800 9.244201 10.198183 8.528019 4.350439 3.815759 3.818048 2.533619 4.676524 2.535929 4.678761 1.507810 2.734335 2.738092 6.759429 6.843090 8.057234 8.164480 6.057376 9.209517 9.227120 10.190951 8.499895 0.000000 6.258833 7.325368 8.556475 7.539137 9.764450 8.883364 6.824584 9.879850 10.708717 9.279176 4.835251 4.270698 4.329294 3.016958 5.083622 3.092969 5.152811 2.156155 3.102584 3.224675 7.080063 6.995921 8.424770 8.255066 6.122152 9.500201 9.396361 10.511377 8.483405 1.098196 0.000000 6.292034 7.287690 8.553628 7.402573 9.719566 8.721005 6.630326 9.765551 10.684240 9.061527 4.864872 4.082945 4.554680 2.718330 4.772743 3.384327 5.488746 2.163176 2.528552 3.698892 7.188146 7.205036 8.501420 8.492706 6.389556 9.621293 9.587001 10.613622 8.777211 1.095083 1.765200 0.000000 6.294220 7.086364 8.448275 6.972906 9.511687 8.223658 6.085018 9.382229 10.532750 8.433497 4.866796 4.578594 4.060204 3.414198 5.516457 2.684645 4.744743 2.164312 3.742742 2.466939 7.391073 7.626078 8.610440 8.979498 6.915556 9.831145 9.966744 10.768231 9.386573 1.094553 1.767217 1.775881 0.000000 5.657675 6.038275 5.046103 7.378252 5.677849 7.823890 8.199674 7.073487 5.332476 8.897848 6.764614 6.960274 7.939369 8.224803 6.313878 9.060513 8.087812 9.214301 8.582926 9.965507 4.232562 3.741888 3.715163 2.464326 4.608593 2.462610 1.462256 2.666006 2.655918 10.584332 10.699832 10.917108 11.358709 0.000000 6.288916 6.405547 5.217524 7.652253 5.551654 7.883007 8.570185 6.946889 4.985348 8.925683 7.528350 7.862698 8.653599 9.178543 7.250897 9.858168 8.686454 10.120818 9.596672 10.726741 4.941650 4.726329 4.096178 3.571134 5.678970 2.716243 2.314987 2.398164 3.882303 11.536087 11.705152 11.891615 12.256812 1.234793 0.000000 6.376975 6.958472 6.099942 8.337045 6.840276 8.894699 9.084037 8.224745 6.548653 9.975265 7.317225 7.321187 8.518503 8.484634 6.610843 9.527072 8.769945 9.537868 8.718471 10.456854 4.929995 4.114200 4.695404 2.723504 4.765641 3.571575 2.316887 3.892643 2.394188 10.822639 10.842942 11.109311 11.669991 1.234544 2.178182 0.000000 5.657480 4.232341 3.715225 3.741621 2.462763 2.464049 4.608296 1.462247 2.666291 2.655565 6.765043 7.939496 6.960333 9.059905 8.084809 8.225311 6.311657 9.215658 9.962795 8.581263 6.038356 7.378405 5.046363 7.824088 8.200072 5.678159 7.073777 5.332714 8.898064 10.603954 11.263764 11.124178 10.677381 7.974786 7.647831 9.177015 0.000000 6.376334 4.929375 4.695207 4.113504 3.571586 2.722858 4.764950 2.316730 3.892884 2.393413 7.317276 8.518450 7.320473 9.526248 8.766584 8.484302 6.606708 9.539065 10.453615 8.715110 6.958189 8.336840 6.099922 8.894610 9.084035 6.840385 8.224828 6.548770 9.975191 10.847067 11.561224 11.372804 10.800694 9.176883 8.877651 10.369220 1.234524 0.000000 6.289259 4.941885 4.096713 4.726359 2.716763 3.571034 5.678867 2.315154 2.398869 3.881955 7.529150 8.653921 7.863411 9.857741 8.683817 9.179707 7.250274 10.122318 10.724386 9.596267 6.406231 7.653040 5.218409 7.883866 8.571202 5.552651 6.947836 4.986302 8.926573 11.552598 12.170551 12.062232 11.695832 7.648451 7.143687 8.878335 1.234782 2.178110 0.000000 0.1918592 0.1523682 0.0860603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 648 648 648 648 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1179.83531541293 -1180.08271469125 -0.247399278319 -1180.48446446187 -0.401749770612 -1180.50778953602 -0.023325074157 -1180.52587847415 -0.018088938125 -1180.52889678400 -0.003018309853 -1180.52907679820 -0.000180014195 -1180.52911485192 -0.000038053726 -1180.52912781286 -0.000012960942 -1180.52913809744 -0.000010284578 -1180.52914061371 -0.000002516265 -1180.52914122804 -0.000000614338 -1180.52914136235 -0.000000134307 -1180.52914140880 -0.000000046447 -1180.52914141569 -0.000000006888 -1180.52914141792 -0.000000002232 -1180.52914141810 -0.000000000181 -1180.52914141825 -0.000000000146 -1180.52914141831 -0.000000000064 -1180.52914141826 0.000000000054 -1180.52914141831 -0.000000000053 -1180.52914141827 0.000000000041 -1180.52914141827 -0.000000000006 -1180.52914142 23 0.7698 1.175632426310e+03 -6.911075388050e+03 2.474449108650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1657516 IEndB= 1657516 NGot= 5502926848 MDV= 5501990153 LenX= 5501990153 LenY= 5501532501 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7698 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.03037 -0.01990 0.00442 0.00784 -0.00806 -0.00771 -0.00181 0.00980 0.00065 0.00038 -0.01819 0.01244 0.01258 -0.00563 -0.00128 -0.00571 -0.00130 0.00713 0.00068 0.00069 -0.01989 0.00784 0.00440 -0.00770 -0.00181 -0.00806 0.00979 0.00065 0.00038 -0.00321 0.00352 0.00105 0.00073 -0.00599 0.00220 0.00120 -0.00599 0.00120 0.00220 34.14310 -22.36935 4.96589 8.81892 -9.06323 -8.66353 -8.08647 11.01764 2.92659 1.71390 -20.45249 13.98040 14.14461 -6.33115 -5.70813 -6.41448 -5.80923 8.01399 3.04040 3.08616 -22.35888 8.80862 4.94989 -8.65980 -8.08221 -9.05663 11.00929 2.92477 1.71211 -3.60738 15.74792 4.71193 3.25745 -1.93458 -1.33513 -0.72646 -1.93580 -0.72731 -1.33602 12.18311 -7.98194 1.77195 3.14681 -3.23399 -3.09136 -2.88545 3.93137 1.04428 0.61156 -7.29796 4.98855 5.04715 -2.25911 -2.03680 -2.28885 -2.07288 2.85959 1.08489 1.10122 -7.97820 3.14314 1.76624 -3.09003 -2.88394 -3.23163 3.92839 1.04363 0.61092 -1.28720 5.61925 1.68134 1.16234 -0.69030 -0.47641 -0.25922 -0.69074 -0.25952 -0.47672 11.38891 -7.46161 1.65644 2.94167 -3.02317 -2.88984 -2.69736 3.67509 0.97620 0.57170 -6.82222 4.66336 4.71813 -2.11184 -1.90403 -2.13964 -1.93775 2.67318 1.01417 1.02943 -7.45812 2.93824 1.65110 -2.88860 -2.69594 -3.02097 3.67230 0.97560 0.57110 -1.20329 5.25294 1.57173 1.08657 -0.64531 -0.44535 -0.24232 -0.64571 -0.24261 -0.44565 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 0.548910 -0.059470 0.107913 0.132611 -0.053007 -0.028914 -0.002961 0.142966 -0.002854 -0.002506 -0.010972 0.004505 0.005479 -0.017677 -0.001324 -0.018691 -0.001305 0.051799 -0.001077 -0.001042 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