Gaussian 16 GINC-COMET-08-72 VOLGA Title Card Required ES64L-G16RevC.01 UB3LYP GenECP FOpt # opt=(calcfc,noeigen,maxcycle=500) freq=noraman ub3lyp/genecp scrf=(iefpcm,solvent=benzene) geom=connectivity scf=(xqc,maxcycle=500) g16 Output=Cat3-hfacac-benz.log 0.7549 0.000 0.000 0.000 0.000 0.000 0.000 202.582 0.007 169.125 0.505 0.016 65.877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cu O C C H C O C C F F F F F F 63 17 13 13 1 13 17 13 13 19 19 19 19 19 19 -0.00002 0.06143 -0.01529 -0.00245 -0.00115 -0.01529 0.06142 0.03532 0.03532 0.00141 0.00104 0.00209 0.00106 0.00209 0.00138 -0.01806 -37.23689 -17.19085 -2.75687 -5.12121 -17.19218 -37.23056 39.71100 39.71166 5.91859 4.38286 8.79940 4.46982 8.79467 5.82620 -0.00644 -13.28705 -6.13412 -0.98372 -1.82738 -6.13460 -13.28479 14.16987 14.17011 2.11190 1.56391 3.13984 1.59494 3.13816 2.07893 -0.00602 -12.42089 -5.73425 -0.91959 -1.70825 -5.73469 -12.41878 13.24616 13.24639 1.97423 1.46197 2.93516 1.49097 2.93359 1.94341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.056528 0.891805 0.016806 0.064335 -0.001059 0.016807 0.891645 0.038654 0.038652 0.038360 0.036589 0.012838 0.036892 0.012822 0.038122 1.032235 -0.412756 0.023093 -0.023782 0.007498 0.023103 -0.412676 -0.005612 -0.005616 -0.017970 -0.016868 0.017742 -0.017038 0.017757 -0.017840 -2.088763 -0.479049 -0.039899 -0.040553 -0.006439 -0.039910 -0.478969 -0.033042 -0.033036 -0.020390 -0.019721 -0.030580 -0.019854 -0.030578 -0.020283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.000249 -0.421314 -0.003752 -0.000013 0.000000 0.003758 0.421401 -0.041518 0.041514 0.008898 0.002135 0.046659 -0.002291 -0.046654 -0.008701 0.007427 0.037919 0.001529 -0.005167 -0.000103 0.001376 0.039323 -0.001269 -0.001431 -0.009321 0.003681 -0.000273 0.003779 -0.000128 -0.009152 0.015620 -0.010276 -0.000340 -0.000022 -0.000036 -0.000003 0.011111 0.000733 -0.000843 -0.002376 0.001296 -0.000435 -0.001317 0.000280 0.002321 -0.0024 -0.005 1.0 0.0087 0.9999 0.005 1.0 -0.0087 0.0023 -2.0889 1.0323 1.0565 -295.744 146.156 149.588 -105.529 52.152 53.377 -98.65 48.753 49.897 1 Cu 63 0.2832 0.9589 -0.0152 -0.0209 0.022 0.9995 0.9588 -0.2827 0.0262 -0.537 -0.4801 1.0171 38.857 34.737 -73.595 13.865 12.395 -26.26 12.961 11.587 -24.548 2 O 17 -0.0267 0.0038 0.9996 0.905 0.4249 0.0225 -0.4246 0.9052 -0.0148 -0.0399 0.0151 0.0249 -5.36 2.024 3.336 -1.912 0.722 1.19 -1.788 0.675 1.113 3 C 13 0.0491 0.0013 0.9988 1.0E-4 1.0 -0.0013 0.9988 -1.0E-4 -0.0491 -0.0408 -0.0238 0.0646 -5.476 -3.191 8.667 -1.954 -1.139 3.093 -1.827 -1.064 2.891 4 C 13 0.019 0.0026 0.9998 0.9998 -1.0E-4 -0.019 1.0E-4 1.0 -0.0026 -0.0064 -0.0011 0.0075 -3.437 -0.564 4.001 -1.226 -0.201 1.428 -1.146 -0.188 1.334 5 H 1 -0.0243 0.0015 0.9997 0.9053 -0.4241 0.0227 0.424 0.9056 0.009 -0.0399 0.0151 0.0249 -5.36 2.024 3.336 -1.913 0.722 1.191 -1.788 0.675 1.113 6 C 13 -0.2831 0.9591 0.0082 -0.0239 -0.0156 0.9996 0.9588 0.2828 0.0273 -0.537 -0.4801 1.0171 38.856 34.738 -73.594 13.865 12.395 -26.26 12.961 11.587 -24.548 7 O 17 0.018 5.0E-4 0.9998 0.5144 0.8575 -0.0096 0.8573 -0.5145 -0.0152 -0.0331 -0.0305 0.0636 -4.437 -4.097 8.534 -1.583 -1.462 3.045 -1.48 -1.366 2.846 8 C 13 0.0174 0.0043 0.9998 -0.5145 0.8575 0.0053 0.8573 0.5145 -0.0172 -0.0331 -0.0305 0.0636 -4.437 -4.097 8.534 -1.583 -1.462 3.045 -1.48 -1.366 2.846 9 C 13 0.0968 0.3265 0.9402 -0.1939 0.9328 -0.3039 0.9762 0.1529 -0.1536 -0.0222 -0.019 0.0412 -11.137 -9.565 20.702 -3.974 -3.413 7.387 -3.715 -3.191 6.905 10 F 19 -0.0491 -0.3216 0.9456 -0.06 0.946 0.3186 0.997 0.0412 0.0657 -0.0204 -0.0166 0.0369 -10.221 -8.321 18.542 -3.647 -2.969 6.616 -3.409 -2.775 6.185 11 F 19 0.7201 -0.6841 -0.1165 0.0882 -0.0763 0.9932 0.6883 0.7254 -0.0054 -0.0314 -0.0306 0.062 -15.793 -15.354 31.146 -5.635 -5.479 11.114 -5.268 -5.121 10.389 12 F 19 -0.0491 0.3261 0.9441 0.0631 0.9443 -0.3229 0.9968 -0.0437 0.067 -0.0205 -0.0167 0.0372 -10.298 -8.408 18.706 -3.675 -3.0 6.675 -3.435 -2.804 6.24 13 F 19 0.7204 0.6838 -0.1154 0.0859 0.0771 0.9933 -0.6882 0.7255 0.0031 -0.0314 -0.0306 0.062 -15.791 -15.352 31.142 -5.634 -5.478 11.112 -5.267 -5.121 10.388 14 F 19 0.7549 0.7562 0.7544 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cu O C C H C O C C F F F F F F 63 17 13 13 1 13 17 13 13 19 19 19 19 19 19 -0.00001 0.05688 -0.01466 -0.00206 -0.00105 -0.01466 0.05688 0.03012 0.03012 0.00111 0.00100 0.00201 0.00100 0.00201 0.00111 -0.00984 -34.48045 -16.48184 -2.31335 -4.68495 -16.48174 -34.48021 33.86208 33.86212 4.68672 4.19209 8.45997 4.19150 8.45985 4.68760 -0.00351 -12.30348 -5.88113 -0.82546 -1.67171 -5.88110 -12.30340 12.08283 12.08285 1.67234 1.49584 3.01873 1.49563 3.01869 1.67265 -0.00328 -11.50144 -5.49775 -0.77165 -1.56273 -5.49772 -11.50136 11.29517 11.29519 1.56332 1.39833 2.82194 1.39813 2.82190 1.56362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.163930 0.837554 0.014139 0.055429 -0.001145 0.014139 0.837550 0.034728 0.034728 0.033261 0.032515 0.010163 0.032513 0.010162 0.033262 1.124764 -0.387480 0.022563 -0.019488 0.007085 0.022563 -0.387474 -0.004795 -0.004796 -0.015504 -0.015006 0.017176 -0.015006 0.017178 -0.015504 -2.288695 -0.450074 -0.036702 -0.035942 -0.005940 -0.036702 -0.450075 -0.029932 -0.029933 -0.017757 -0.017508 -0.027340 -0.017507 -0.027339 -0.017758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.000004 -0.392049 -0.003156 0.000000 -0.000000 0.003157 0.392055 -0.037512 0.037511 0.004988 0.003172 0.041414 -0.003169 -0.041414 -0.004994 0.007285 0.007230 0.000232 -0.000603 -0.000006 0.000225 0.007131 -0.000384 -0.000386 -0.006958 0.005259 0.000020 0.005260 0.000022 -0.006957 0.000007 -0.002043 0.000006 0.000001 0.000000 -0.000004 0.002010 0.000226 -0.000227 -0.001777 0.001513 -0.000010 -0.001512 0.000008 0.001778 PT4922.100S Mon Jan 4 15:31:44 2021 -0.0021 -0.0 1.0 1.0E-4 1.0 0.0 1.0 -1.0E-4 0.0021 -2.2887 1.1248 1.1639 -324.039 159.246 164.793 -115.625 56.823 58.802 -108.088 53.119 54.969 1 Cu 63 0.2809 0.9597 -0.0013 -0.0048 0.0028 1.0 0.9597 -0.2808 0.0054 -0.5022 -0.4501 0.9523 36.339 32.57 -68.909 12.967 11.622 -24.588 12.121 10.864 -22.986 2 O 17 -0.0046 -4.0E-4 1.0 0.9487 0.3161 0.0045 -0.3161 0.9487 -0.0011 -0.0367 0.0131 0.0236 -4.925 1.756 3.169 -1.757 0.627 1.131 -1.643 0.586 1.057 3 C 13 0.0066 -0.0 1.0 -0.0 1.0 0.0 1.0 0.0 -0.0066 -0.0359 -0.0195 0.0554 -4.824 -2.615 7.439 -1.721 -0.933 2.654 -1.609 -0.872 2.481 4 C 13 0.0012 -0.0 1.0 1.0 0.0 -0.0012 -0.0 1.0 0.0 -0.0059 -0.0011 0.0071 -3.17 -0.611 3.78 -1.131 -0.218 1.349 -1.057 -0.204 1.261 5 H 1 -0.0044 3.0E-4 1.0 0.9487 -0.3161 0.0043 0.3161 0.9487 0.0011 -0.0367 0.0131 0.0236 -4.925 1.756 3.169 -1.757 0.627 1.131 -1.643 0.586 1.057 6 C 13 -0.2809 0.9597 0.0014 -0.0047 -0.0028 1.0 0.9597 0.2809 0.0053 -0.5022 -0.4501 0.9523 36.339 32.57 -68.909 12.967 11.622 -24.588 12.121 10.864 -22.986 7 O 17 0.0054 -9.0E-4 1.0 0.5167 0.8562 -0.002 0.8562 -0.5167 -0.0051 -0.0299 -0.0274 0.0574 -4.017 -3.681 7.698 -1.433 -1.314 2.747 -1.34 -1.228 2.568 8 C 13 0.0055 8.0E-4 1.0 -0.5167 0.8562 0.0021 0.8562 0.5167 -0.0051 -0.0299 -0.0274 0.0574 -4.017 -3.681 7.698 -1.433 -1.314 2.747 -1.34 -1.228 2.568 9 C 13 0.0925 0.3365 0.9371 -0.1413 0.9361 -0.3222 0.9856 0.1026 -0.1341 -0.0191 -0.0156 0.0347 -9.583 -7.857 17.441 -3.42 -2.804 6.223 -3.197 -2.621 5.818 10 F 19 -0.0756 -0.3393 0.9376 -0.0997 0.9382 0.3315 0.9921 0.0684 0.1048 -0.0185 -0.0148 0.0333 -9.281 -7.437 16.718 -3.312 -2.654 5.966 -3.096 -2.481 5.577 11 F 19 0.7358 -0.6761 -0.0388 0.0285 -0.0263 0.9992 0.6766 0.7363 1.0E-4 -0.0279 -0.0273 0.0552 -14.009 -13.73 27.739 -4.999 -4.899 9.898 -4.673 -4.58 9.253 12 F 19 -0.0756 0.3393 0.9376 0.0997 0.9382 -0.3314 0.9921 -0.0684 0.1048 -0.0185 -0.0148 0.0333 -9.281 -7.437 16.718 -3.312 -2.654 5.965 -3.096 -2.481 5.576 13 F 19 0.7358 0.6761 -0.0388 0.0285 0.0264 0.9992 -0.6766 0.7363 -1.0E-4 -0.0279 -0.0273 0.0552 -14.009 -13.73 27.739 -4.999 -4.899 9.898 -4.673 -4.58 9.253 14 F 19 0 2-A -1136.5267723 0.754288 0. 0.750014 7.239E-9 3.052E-6 14.4923696,-7.6889666,-6.803403,0.0083053,0.1611235,-0.0701498 C01 [X(C5H1Cu1F6O2)] 2.8668298 0.001002 0.0217545 269.5887191999999 AuxInfo=1/0/N:4,3,6,8,9,13,14,15,10,11,12,2,7;1/E:(2,3)(4,5)(6,7,8,9,10,11)(12,13);/CRV:1.3,2.3,3.3,12-1,13-1;/rA:15CuOC3C3HC3OCCFFFFFF/rB:s1;s2;s3;s4;s4;s1s6;s3;s6;s9;s9;s9;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-08-72 VOLGA Title Card Required ES64L-G16RevC.01 UB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECPFreq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 1/6=500,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,82=7,116=2,140=1/1,2,3 4/5=101/1 5/5=2,7=500,8=3,13=1,38=6,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/6=500,10=4,11=1,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Cu-cat-1.chk" 0.7543 123.899 0.000 105.514 0.045 0.001 46.758 192.587 0.000 155.655 0.183 0.002 65.917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cu O C C H C O C C F F F F F F 63 17 13 13 1 13 17 13 13 19 19 19 19 19 19 -0.00001 0.05688 -0.01466 -0.00206 -0.00105 -0.01466 0.05688 0.03012 0.03012 0.00111 0.00100 0.00201 0.00100 0.00201 0.00111 -0.00984 -34.48035 -16.48179 -2.31335 -4.68495 -16.48175 -34.48024 33.86208 33.86214 4.68670 4.19210 8.45997 4.19148 8.45983 4.68759 -0.00351 -12.30345 -5.88111 -0.82546 -1.67171 -5.88110 -12.30341 12.08283 12.08285 1.67233 1.49585 3.01873 1.49563 3.01868 1.67265 -0.00328 -11.50141 -5.49773 -0.77165 -1.56273 -5.49772 -11.50137 11.29517 11.29519 1.56331 1.39834 2.82194 1.39813 2.82189 1.56361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.163930 0.837553 0.014139 0.055429 -0.001145 0.014139 0.837550 0.034728 0.034729 0.033261 0.032515 0.010163 0.032513 0.010162 0.033262 1.124764 -0.387480 0.022563 -0.019488 0.007085 0.022563 -0.387475 -0.004795 -0.004796 -0.015504 -0.015006 0.017176 -0.015006 0.017178 -0.015504 -2.288694 -0.450074 -0.036702 -0.035942 -0.005940 -0.036702 -0.450075 -0.029932 -0.029933 -0.017757 -0.017508 -0.027340 -0.017507 -0.027339 -0.017758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.000004 -0.392049 -0.003156 0.000000 -0.000000 0.003157 0.392055 -0.037512 0.037511 0.004988 0.003172 0.041414 -0.003170 -0.041414 -0.004994 0.007282 0.007230 0.000232 -0.000603 -0.000006 0.000225 0.007131 -0.000384 -0.000386 -0.006958 0.005259 0.000020 0.005260 0.000022 -0.006957 0.000006 -0.002043 0.000006 0.000001 0.000000 -0.000004 0.002010 0.000226 -0.000227 -0.001777 0.001513 -0.000010 -0.001512 0.000008 0.001778 PT1432.800S Mon Jan 4 15:34:55 2021 -0.0021 -0.0 1.0 1.0E-4 1.0 0.0 1.0 -1.0E-4 0.0021 -2.2887 1.1248 1.1639 -324.039 159.246 164.793 -115.625 56.823 58.802 -108.088 53.119 54.969 1 Cu 63 0.2809 0.9597 -0.0013 -0.0048 0.0028 1.0 0.9597 -0.2808 0.0054 -0.5022 -0.4501 0.9523 36.339 32.57 -68.909 12.967 11.622 -24.588 12.121 10.864 -22.986 2 O 17 -0.0046 -4.0E-4 1.0 0.9487 0.3161 0.0045 -0.3161 0.9487 -0.0011 -0.0367 0.0131 0.0236 -4.925 1.756 3.169 -1.757 0.627 1.131 -1.643 0.586 1.057 3 C 13 0.0066 -0.0 1.0 -0.0 1.0 0.0 1.0 0.0 -0.0066 -0.0359 -0.0195 0.0554 -4.824 -2.615 7.439 -1.721 -0.933 2.654 -1.609 -0.872 2.481 4 C 13 0.0012 -0.0 1.0 1.0 0.0 -0.0012 -0.0 1.0 0.0 -0.0059 -0.0011 0.0071 -3.17 -0.611 3.78 -1.131 -0.218 1.349 -1.057 -0.204 1.261 5 H 1 -0.0044 3.0E-4 1.0 0.9487 -0.3161 0.0043 0.3161 0.9487 0.0011 -0.0367 0.0131 0.0236 -4.925 1.756 3.169 -1.757 0.627 1.131 -1.643 0.586 1.057 6 C 13 -0.2809 0.9597 0.0014 -0.0047 -0.0028 1.0 0.9597 0.2808 0.0053 -0.5022 -0.4501 0.9523 36.339 32.57 -68.909 12.967 11.622 -24.588 12.121 10.864 -22.986 7 O 17 0.0054 -9.0E-4 1.0 0.5167 0.8562 -0.002 0.8562 -0.5167 -0.0051 -0.0299 -0.0274 0.0574 -4.017 -3.681 7.698 -1.433 -1.314 2.747 -1.34 -1.228 2.568 8 C 13 0.0055 8.0E-4 1.0 -0.5167 0.8562 0.0021 0.8562 0.5167 -0.0051 -0.0299 -0.0274 0.0574 -4.017 -3.681 7.698 -1.433 -1.314 2.747 -1.34 -1.228 2.568 9 C 13 0.0925 0.3365 0.9371 -0.1413 0.9361 -0.3221 0.9856 0.1026 -0.1341 -0.0191 -0.0156 0.0347 -9.583 -7.857 17.441 -3.42 -2.804 6.223 -3.197 -2.621 5.818 10 F 19 -0.0756 -0.3393 0.9376 -0.0997 0.9382 0.3315 0.9921 0.0684 0.1048 -0.0185 -0.0148 0.0333 -9.281 -7.437 16.718 -3.312 -2.654 5.966 -3.096 -2.481 5.577 11 F 19 0.7358 -0.6761 -0.0388 0.0285 -0.0263 0.9992 0.6766 0.7363 1.0E-4 -0.0279 -0.0273 0.0552 -14.009 -13.73 27.739 -4.999 -4.899 9.898 -4.673 -4.58 9.253 12 F 19 -0.0756 0.3393 0.9376 0.0997 0.9382 -0.3314 0.9921 -0.0684 0.1048 -0.0185 -0.0148 0.0333 -9.281 -7.437 16.718 -3.312 -2.654 5.965 -3.096 -2.481 5.576 13 F 19 0.7358 0.6761 -0.0388 0.0285 0.0264 0.9992 -0.6766 0.7363 -1.0E-4 -0.0279 -0.0273 0.0552 -14.009 -13.73 27.739 -4.999 -4.899 9.898 -4.673 -4.58 9.253 14 F 19 0 2-A -1136.5267723 0.754288 0. 0.750014 4.76E-9 3.048E-6 0.0669993 0.0798392 -1136.4469331 -1136.4459889 -1136.5022043 14.4923639,-7.6889626,-6.8034013,0.0083076,0.1611237,-0.0701499 C01 [X(C5H1Cu1F6O2)] 2.8668273 0.0010023 0.0217547 1.0062426 0.0001542 -0.000338 0.0001498 0.8410275 -0.0121503 -0.0003329 -0.0126976 1.0507569 -0.6836487 -0.6914687 -0.0422573 -0.0984673 -0.5362643 -0.0136458 -0.0077106 -0.0185911 -0.329491 0.4001988 0.8632299 0.0528544 0.3832908 0.7088046 0.0318394 0.025056 0.0436745 0.2161832 -0.0522144 0.0008632 0.0015004 0.0008777 -1.2510906 -0.0610079 0.0015091 -0.0591773 -0.2487496 0.1588599 -0.0000368 -0.0001423 -0.0000374 0.2109964 0.0015249 -0.0001493 0.0023561 0.1777402 0.4022048 -0.8640064 -0.050117 -0.3839429 0.7079322 0.0260283 -0.0223134 0.03067 0.2150575 -0.6848724 0.6915642 0.0369409 0.0985593 -0.5357118 -0.0121401 0.0023667 -0.0081822 -0.3288191 1.8358435 -0.4112208 -0.0224995 -0.4115719 2.4421899 0.0394273 -0.0249123 0.0402472 1.7059719 1.8345312 0.4101373 0.0244259 0.4105109 2.4427598 0.0456552 0.026864 0.0465309 1.7067213 -0.3148091 -0.0216606 0.0897318 -0.0975945 -0.7252673 -0.2963125 0.0383703 -0.3633247 -0.7094665 -0.3149004 -0.0007317 -0.0976728 -0.0810581 -0.8103174 0.2864709 -0.0596394 0.3426764 -0.6058983 -0.9785192 -0.1943863 -0.0026211 -0.0544744 -0.4798906 -0.0146841 0.006549 -0.0134275 -0.2675112 -0.3174031 -0.0041176 0.1018488 0.077045 -0.8102344 0.2877314 0.0637752 0.3427034 -0.6034614 -0.9784669 0.1942121 -0.0081523 0.0543452 -0.47972 -0.0138631 -0.0173343 -0.0104826 -0.267735 -0.3130466 0.0274682 -0.0835021 0.1023679 -0.7252141 -0.2948736 -0.0320981 -0.3629756 -0.711299 105.5102181|-0.0414219|123.6174946|0.4398777|4.6545645|47.0433672 269.5887191999999 AuxInfo=1/0/N:4,3,6,8,9,13,14,15,10,11,12,2,7;1/E:(2,3)(4,5)(6,7,8,9,10,11)(12,13);/CRV:1.3,2.3,3.3,12-1,13-1;/rA:15CuOC3C3HC3OCCFFFFFF/rB:s1;s2;s3;s4;s4;s1s6;s3;s6;s9;s9;s9;s8;s8;s8;/rC:;;;;;;;;;;;;;;;