Gaussian 16 10-Sep-2014 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen SP #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-DiMethylFormamide,pcm,read) nosymm pop=(Orbitals=20) 453.8106999999999 0 1 AuxInfo=1/1/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;s21;/rC:-2.288,.2989,.0312;-.8925,.3394,-.0631;-.2356,1.5673,-.0421;-.9874,2.7357,.0765;-2.3716,2.6276,.1654;-3.054,-.9698,.0265;-2.4398,-2.2226,-.0783;-3.2199,-3.3762,-.066;-4.604,-3.2564,.0552;-5.1532,-1.9821,.1547;-.3171,-.5792,-.1527;.8516,1.6073,-.1161;-.5187,3.719,.0995;-3.0011,3.5118,.2574;-1.3591,-2.3021,-.1695;-2.7487,-4.3562,-.1487;-5.2553,-4.1296,.072;-6.2288,-1.8378,.2491;-4.4036,-.8653,.1384;-3.0102,1.444,.1416;-5.2989,1.2489,.1912;-5.3528,1.2811,2.0923;-7.1521,.7989,.1185;-5.7689,3.0974,.1181;-5.3774,1.2959,3.2554;-8.2698,.4869,.0659;-6.017,4.2309,.0645;-5.0191,1.0813,-2.3938;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,17.1,18.1,19.1 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-3085.inp" -scrdir="/scratch/" mem=20GB chk=re-bpy-co3-cl_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-D 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2203,72=148,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=148/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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/G16/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. (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 28 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 47 504 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=141 28 28 28 1.00e+00 60 F Grimme-D3(BJ) -0.0842387367 PCM UFF Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 453.8106999999999 AuxInfo=1/1/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;s21;/rC:-2.288,.2989,.0311;-.8925,.3394,-.0631;-.2356,1.5673,-.0421;-.9874,2.7357,.0765;-2.3716,2.6276,.1654;-3.054,-.9698,.0265;-2.4398,-2.2226,-.0783;-3.2199,-3.3762,-.066;-4.604,-3.2564,.0552;-5.1532,-1.9821,.1547;-.3171,-.5792,-.1527;.8516,1.6073,-.1161;-.5186,3.719,.0995;-3.0011,3.5118,.2574;-1.3591,-2.3021,-.1695;-2.7487,-4.3562,-.1487;-5.2553,-4.1296,.072;-6.2288,-1.8378,.2491;-4.4036,-.8653,.1384;-3.0102,1.444,.1417;-5.2989,1.2489,.1912;-5.3528,1.2811,2.0923;-7.1521,.7989,.1185;-5.7689,3.0974,.1181;-5.3774,1.2959,3.2554;-8.2698,.4869,.0659;-6.017,4.2309,.0645;-5.0191,1.0813,-2.3938;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,17.1,18.1,19.1 0.000000 1.399298 0.000000 2.413855 1.392724 0.000000 2.762614 2.402292 1.394475 0.000000 2.334098 2.734181 2.393658 1.391208 0.000000 1.481913 2.528605 3.792681 4.243092 3.664136 0.000000 2.528355 2.992986 4.384373 5.168960 4.856755 1.399183 0.000000 3.792628 4.384368 5.774511 6.508487 6.067862 2.413943 1.392723 0.000000 4.243140 5.169037 6.508479 6.999000 6.294243 2.762645 2.402157 1.394482 0.000000 3.664284 4.856948 6.067875 6.294241 5.383921 2.334065 2.733938 2.393650 1.391190 0.000000 2.165467 1.087619 2.150905 3.389808 3.821721 2.770358 2.685480 4.031991 5.058423 5.044764 0.000000 3.404562 2.156923 1.090479 2.166231 3.392517 4.681355 5.050010 6.435477 7.310852 7.001022 2.479547 0.000000 3.851305 3.404082 2.174829 1.089503 2.151456 5.330791 6.246939 7.593811 8.083813 7.347374 4.310297 2.526517 0.000000 3.298897 3.822732 3.393955 2.165648 1.089331 4.487815 5.771546 6.899071 6.958371 5.901246 4.910042 4.313971 2.496116 0.000000 2.769139 2.684500 4.031218 5.057526 5.043721 2.164732 1.087429 2.151062 3.389732 3.821280 2.013540 4.491501 6.085400 6.056398 0.000000 4.681211 5.049857 6.435396 7.310808 7.000976 3.404638 2.156991 1.090492 2.166311 3.392558 4.491981 6.966077 8.381081 7.882473 2.480034 0.000000 5.330838 6.246943 7.593750 8.083817 7.347431 3.851324 3.403885 2.174687 1.089485 2.151563 6.086146 8.381041 9.167177 7.969143 4.310242 2.526410 0.000000 4.488033 5.771800 6.899105 6.958381 5.901266 3.298874 3.822528 3.393991 2.165672 1.089372 6.057489 7.882526 7.969057 6.247889 4.909633 4.314069 2.496331 0.000000 2.417121 3.717505 4.829318 4.964038 4.041064 1.358309 2.397033 2.783453 2.400961 1.345115 4.106818 5.813427 6.009157 4.597831 3.380565 3.873920 3.374278 2.071059 0.000000 1.358367 2.397247 2.783385 2.400904 1.345070 2.416935 3.717214 4.829274 4.964069 4.041147 3.381237 3.873840 3.374150 2.071023 4.105655 5.813337 6.009256 4.597978 2.697154 0.000000 3.161249 4.506463 5.078646 4.562094 3.235855 3.160573 4.505336 5.077374 4.560622 3.234480 5.317725 6.168606 5.381496 3.225660 5.316151 6.167284 5.380031 3.224236 2.296525 2.297546 0.000000 3.821805 5.042547 5.551900 5.023589 3.796561 3.823426 5.047067 5.558595 5.029890 3.800327 5.818868 6.593825 5.769233 3.724712 5.822786 6.601660 5.776446 3.727239 3.053828 3.052799 1.902154 0.000000 4.890488 6.279074 6.960894 6.461921 5.118583 4.464449 5.601227 5.738239 4.789839 3.425061 6.977787 8.047862 7.247755 4.960819 6.577060 6.784955 5.281156 2.796728 3.213099 4.191920 1.908443 2.714013 0.000000 4.467147 5.605196 5.743145 4.795284 3.429958 4.890857 6.278759 6.959736 6.459987 5.116765 6.581182 6.790143 5.286929 2.802062 6.977301 8.046566 7.245370 4.958264 4.191276 3.216261 1.908673 2.714651 2.682581 0.000000 4.575424 5.660598 6.114392 5.608139 4.511847 4.577938 5.667711 6.124965 5.618138 4.517721 6.382655 7.089786 6.280071 4.421006 6.389260 7.102368 6.291717 4.425265 3.916008 3.914254 3.065597 1.163468 3.638241 3.638843 0.000000 5.984814 7.379891 8.107219 7.621713 6.275489 5.415537 6.430433 6.359364 5.239309 3.977060 8.026765 9.191767 8.398093 6.078305 7.455932 7.347298 5.513558 3.098899 4.096428 5.346526 3.069628 3.639492 1.161622 3.615531 4.381033 0.000000 5.419139 6.435870 6.366351 5.247109 3.983699 5.985614 7.379948 8.106065 7.619475 6.273392 7.461409 7.354841 5.522236 3.106392 8.026853 9.190439 8.395153 6.075173 5.345958 4.100402 3.069846 3.640625 3.615231 1.161599 4.382333 4.369538 0.000000 3.735181 4.797041 5.352450 5.009409 3.993805 3.731851 4.788531 5.340886 4.998565 3.987165 5.467030 6.319058 5.781711 4.124162 5.458063 6.305645 5.769726 4.119381 3.252681 3.255165 2.605521 4.502975 3.307737 3.307049 5.664678 4.119513 4.118175 0.000000 0.3384337 0.2666528 0.1987896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1374.59806938248 -1374.73570956655 -0.137640184069 -1374.99327608079 -0.257566514235 -1374.51243431323 0.480841767554 -1375.03083977833 -0.518405465092 -1375.06773879048 -0.036899012153 -1375.06800144954 -0.000262659062 -1375.06805019137 -0.000048741834 -1375.06805340985 -0.000003218478 -1375.06805410094 -0.000000691087 -1375.06805417741 -0.000000076468 -1375.06805418660 -0.000000009194 -1375.06805418728 -0.000000000674 -1375.06805418734 -0.000000000069 -1375.06805419 14 1.314131039880e+03 -6.710835829858e+03 2.267243336638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 1023448612 LenY= 1023316402 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. PT950.600S 2014-09-10T08:17:58.000 -14.39580 -10.29355 -10.29353 -10.29089 -10.27129 -10.27106 -10.25763 -10.25762 -10.23234 -10.23234 -10.22794 -10.22788 -10.22379 -10.22379 -9.38570 -7.14462 -7.14085 -7.14069 -3.23427 -1.83362 -1.82788 -1.82726 -1.11823 -1.11774 -1.11312 -1.00258 -0.97820 -0.83977 -0.83176 -0.83046 -0.77555 -0.73491 -0.68893 -0.67973 -0.64762 -0.63557 -0.58931 -0.56677 -0.56073 -0.55852 -0.53284 -0.53003 -0.50686 -0.49763 -0.47984 -0.47437 -0.46409 -0.46303 -0.46194 -0.45988 -0.45287 -0.45097 -0.44679 -0.43917 -0.43624 -0.43169 -0.42821 -0.42568 -0.42334 -0.39998 -0.39412 -0.35081 -0.33683 -0.33360 -0.32305 -0.32277 -0.29704 -0.27637 -0.27547 -0.26882 -0.24930 -0.23380 -0.23108 -0.09414 -0.05978 -0.05172 -0.03889 -0.03079 -0.00436 0.00426 0.01218 0.02364 0.02521 0.03674 0.03948 0.04552 0.05371 0.07042 0.07173 0.07943 0.08602 0.09509 0.10837 0.11915 0.12286 0.14295 0.15241 0.15592 0.18983 0.19742 0.20806 0.23305 0.24010 0.25698 0.25817 0.26676 0.28036 0.31227 0.32670 0.33188 0.33905 0.34240 0.35175 0.37012 0.39518 0.40538 0.41256 0.42292 0.42308 0.42766 0.44528 0.45616 0.46343 0.46676 0.47140 0.47158 0.47749 0.48293 0.49382 0.50193 0.50503 0.50729 0.51224 0.52760 0.53094 0.54091 0.54725 0.55249 0.56737 0.57692 0.58254 0.58310 0.59755 0.61649 0.62441 0.62728 0.63262 0.63571 0.64520 0.64947 0.65286 0.65678 0.65986 0.67683 0.68123 0.68389 0.69049 0.70101 0.71211 0.72383 0.73527 0.73922 0.75535 0.75755 0.79415 0.80083 0.81298 0.81580 0.82748 0.82859 0.84086 0.85907 0.86015 0.87027 0.87824 0.88921 0.89545 0.89817 0.89959 0.90192 0.91270 0.93402 0.94139 0.94336 0.95890 0.96009 0.96189 0.97147 0.99410 1.00073 1.00516 1.01229 1.02853 1.03334 1.03839 1.04034 1.05376 1.05842 1.06487 1.07078 1.08056 1.08409 1.08672 1.09497 1.10000 1.10935 1.12662 1.13306 1.13782 1.14337 1.14618 1.16992 1.20257 1.22532 1.22802 1.26493 1.28746 1.30326 1.33552 1.34671 1.36538 1.37292 1.38912 1.40700 1.41578 1.43225 1.44274 1.44828 1.45320 1.46474 1.46862 1.47615 1.48552 1.52170 1.53096 1.54526 1.54668 1.55572 1.57830 1.58997 1.59011 1.60426 1.60462 1.61665 1.62724 1.64679 1.65095 1.67269 1.68394 1.69028 1.69403 1.70276 1.71230 1.71304 1.74959 1.75354 1.75953 1.77687 1.79341 1.80318 1.80810 1.80972 1.82448 1.83704 1.84387 1.85835 1.87166 1.88470 1.88814 1.89382 1.91459 1.92431 1.93778 1.95525 1.96796 1.98228 1.98360 1.99286 2.00129 2.00328 2.01051 2.04561 2.04755 2.06088 2.07496 2.10267 2.11180 2.15316 2.22590 2.23711 2.25780 2.29166 2.32020 2.33268 2.34959 2.35600 2.35843 2.37098 2.37531 2.38831 2.43015 2.46895 2.47397 2.48997 2.50329 2.59990 2.60077 2.60340 2.60557 2.61137 2.61447 2.62296 2.62342 2.69884 2.71074 2.75317 2.76728 2.81479 2.84543 2.86292 2.90088 3.08092 3.08388 3.08697 3.09052 3.09453 3.09932 3.10118 3.43219 3.49005 3.49617 3.49675 3.56464 21.39999 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 C C C C C C C C C C H H H H H H H H N N Re C C C O O O Cl 0.210690 0.008303 0.115859 0.006771 0.179547 0.210578 0.008531 0.115906 0.006813 0.179496 0.013760 0.017824 0.016057 0.046243 0.013724 0.017808 0.016070 0.046274 -0.316927 -0.316760 0.588488 -0.110748 -0.131946 -0.131741 -0.114728 -0.106768 -0.106701 -0.482422 -0.00000 11.5715 -6.9767 4.3435 14.1929 -214.8233 -116.7821 -162.1001 44.6626 -22.2803 5.1481 -50.2548 47.7864 2.4684 44.6626 -22.2803 5.1481 2266.5720 -327.7319 -5.8047 559.8167 -328.4821 106.1469 698.6616 -105.8042 2.3415 -21.2206 -21762.6561 -3094.7260 -1295.5856 2582.9568 -453.0733 1701.7191 -17.7044 76.8360 -39.3751 -3605.2583 -3784.8931 -791.1776 79.3655 0.6085 504.1940 GINC-KIMIK2180 EAPALOO 2014-09-10T00:00:00.000 0 Title Card Required 0 1 Version=AM64L-G16RevA.03 HF=-1375.0680542 RMSD=8.839e-09 Dipole=4.5525649,-2.7448294,1.7088483 Quadrupole=-37.3632185,35.5280401,1.8351784,33.2055425,-16.564868,3.8275037 PG=C01 [X(C13H8Cl1N2O3Re1)] 0 -2.288027 0.298865 0.031148 0 -0.892497 0.339396 -0.063122 0 -0.235612 1.567297 -0.042109 0 -0.987422 2.73575 0.076463 0 -2.371563 2.627599 0.165433 0 -3.053964 -0.969751 0.026523 0 -2.439795 -2.222557 -0.078289 0 -3.219941 -3.376203 -0.065998 0 -4.603975 -3.256419 0.055169 0 -5.15315 -1.982094 0.154735 0 -0.317135 -0.579214 -0.152731 0 0.851621 1.607294 -0.116056 0 -0.518646 3.718978 0.099462 0 -3.001132 3.51181 0.25739 0 -1.359122 -2.302097 -0.169509 0 -2.748726 -4.35615 -0.148665 0 -5.255269 -4.129638 0.071977 0 -6.228794 -1.837792 0.249069 0 -4.403624 -0.865278 0.138354 0 -3.010188 1.444043 0.141654 0 -5.298895 1.248895 0.191189 0 -5.352834 1.2811 2.092305 0 -7.152101 0.798899 0.11848 0 -5.768871 3.097358 0.118109 0 -5.377445 1.295901 3.255419 0 -8.269787 0.48685 0.065867 0 -6.016993 4.230883 0.064541 0 -5.019113 1.081285 -2.393839