Gaussian 16 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C11H8N2O)] UwB97XD Gen SP #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 176.1305 -1 2 AuxInfo=1/0/N:1;3;5;8;10;11;12;13;15;17;20;2;7;22;4;6;9;14;16;18;19;21/rA:22nC0N0C0H0C0H0N0C0H0C0C0C0C0H0C0H0C0H0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5549,-.002,-.0021;-3.5913,1.1869,-.4285;-2.3417,-1.061,.4534;-1.884,-1.9718,.8316;-2.2572,1.121,-.4422;-1.7308,1.9896,-.8303;-3.6765,-1.0116,.4682;-4.2386,.1138,.0264;-5.3232,.1609,.0385;-.0768,-.0647,-.0177;.5774,-1.2542,-.3591;.6821,1.0694,.31;1.965,-1.3089,-.3707;.0005,-2.1317,-.6338;2.0664,1.0155,.2935;.1823,1.9898,.5956;2.7159,-.1764,-.0467;2.4714,-2.2322,-.6396;2.6531,1.8916,.5508;4.1886,-.2676,-.0714;4.5926,-1.2584,-.3518;4.9445,.6531,.1902; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2661590.inp" -scrdir="/home/shared/scratch/" chk=py-NN-ph-COb.chk nprocshared=20 mem=40GB #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 continue calc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 14 12 1 12 1 14 12 1 12 12 12 12 1 12 1 12 1 1 12 1 16 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 0 2 0 1 0 1 2 0 1 0 0 0 0 1 0 1 0 1 1 0 1 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 (Enter /home/support/apps/apps/gaussian/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. One-electron integral symmetry used in STVInt NBasis= 248 RedAO= T EigKep= 4.18D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 (5D, 7F) 4 6 9 14 16 18 19 21 6-31g(d,p) 1 3 5 8 10 11 12 13 15 17 20 6-31g(d,p) 22 6-31+g(d,p) 2 7 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 22 22 22 1.00e+00 60 F Grimme-D2 -0.0121368368 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.1305 AuxInfo=1/0/N:1;3;5;8;10;11;12;13;15;17;20;2;7;22;4;6;9;14;16;18;19;21/rA:22nC0N0C0H0C0H0N0C0H0C0C0C0C0H0C0H0C0H0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5549,-.002,-.0021;-3.5913,1.1869,-.4285;-2.3417,-1.0609,.4534;-1.884,-1.9718,.8316;-2.2573,1.121,-.4422;-1.7308,1.9896,-.8303;-3.6765,-1.0116,.4682;-4.2386,.1138,.0264;-5.3232,.1609,.0385;-.0768,-.0647,-.0177;.5774,-1.2542,-.3591;.6821,1.0694,.31;1.965,-1.3089,-.3707;.0005,-2.1317,-.6338;2.0664,1.0155,.2935;.1823,1.9898,.5956;2.7159,-.1764,-.0467;2.4714,-2.2322,-.6396;2.6531,1.8916,.5508;4.1886,-.2676,-.0714;4.5926,-1.2583,-.3517;4.9445,.6531,.1902; 0.000000 2.396290 0.000000 1.395737 2.718836 0.000000 2.164126 3.805254 1.087257 0.000000 1.395776 1.335727 2.360172 3.365618 0.000000 2.164079 2.065676 3.365565 4.298578 1.087251 0.000000 2.396248 2.375887 1.335802 2.065726 2.718721 3.805146 0.000000 2.686370 1.333233 2.271679 3.246873 2.271534 3.246756 1.333290 0.000000 3.772018 2.066435 3.248697 4.123744 3.248495 4.123553 2.066594 1.085648 0.000000 1.479537 3.753292 2.518850 2.761209 2.518088 2.759792 3.753825 4.165907 5.251555 0.000000 2.498379 4.831296 3.036230 2.826826 3.699136 4.008992 4.340384 5.021302 6.080849 1.399736 0.000000 2.499896 4.338334 3.701716 4.013190 3.034542 2.822996 4.832566 5.020677 6.079684 1.403394 2.420275 0.000000 3.772707 6.091350 4.391875 4.086513 4.872056 4.974978 5.711302 6.377009 7.446129 2.416876 1.388753 2.786637 0.000000 2.711813 4.894530 2.795492 2.392572 3.964143 4.474522 3.998717 4.842338 5.835203 2.158215 1.085447 3.406211 2.145999 0.000000 3.773156 5.706177 4.875382 4.981900 4.387114 4.078109 6.092761 6.374800 7.443228 2.420142 2.791933 1.385461 2.419588 3.877225 0.000000 2.709648 3.991621 3.962062 4.474278 2.789825 2.385995 4.890328 4.836072 5.827957 2.159696 3.404556 1.085611 3.872098 4.304775 2.142551 0.000000 4.274528 6.464080 5.158665 5.015313 5.154758 5.007848 6.467264 6.960893 8.046540 2.794994 2.415054 2.411472 1.396931 3.397207 1.399313 3.394671 0.000000 4.646620 6.963549 5.072744 4.604515 5.800275 5.959765 6.365066 7.139415 8.181798 3.402609 2.150007 3.873458 1.086843 2.472920 3.403283 4.958924 2.153537 0.000000 4.647420 6.359862 5.803053 5.965703 5.068674 4.597365 6.964191 7.136610 8.177930 3.406248 3.877196 2.149128 3.400860 4.962489 1.085300 2.473178 2.153466 4.296012 0.000000 5.750051 7.922752 6.599263 6.371497 6.604171 6.380506 7.918673 8.436411 9.522057 4.270531 3.754632 3.772072 2.473532 4.618564 2.506639 4.646669 1.475789 2.670435 2.721612 0.000000 6.284282 8.541731 6.983717 6.622346 7.251904 7.124890 8.313357 8.945161 10.024415 4.831069 4.015249 4.598709 2.628167 4.682884 3.459532 5.558675 2.187676 2.351748 3.807685 1.106053 0.000000 6.535112 8.574778 7.489728 7.343642 7.244568 6.883845 8.784672 9.200356 10.280543 5.076534 4.796987 4.284305 3.611271 5.733803 2.902604 4.962827 2.389732 3.889657 2.629518 1.219605 2.017693 0.000000 C11H8N2O(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.1305 AuxInfo=1/0/N:1;3;5;8;10;11;12;13;15;17;20;2;7;22;4;6;9;14;16;18;19;21/rA:22nC0N0C0H0C0H0N0C0H0C0C0C0C0H0C0H0C0H0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5549,.002,.0021;-3.5913,-1.1869,.4285;-2.3417,1.0609,-.4534;-1.884,1.9718,-.8316;-2.2573,-1.121,.4422;-1.7308,-1.9896,.8303;-3.6765,1.0116,-.4682;-4.2386,-.1138,-.0264;-5.3232,-.1609,-.0385;-.0768,.0647,.0177;.5774,1.2542,.3591;.6821,-1.0694,-.31;1.965,1.3089,.3707;.0005,2.1317,.6338;2.0664,-1.0155,-.2935;.1823,-1.9898,-.5956;2.7159,.1764,.0467;2.4714,2.2322,.6396;2.6531,-1.8916,-.5508;4.1886,.2676,.0714;4.5926,1.2583,.3517;4.9445,-.6531,-.1902; 2.7671401 0.3104403 0.2852634 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -608.522806523963 -608.563715981137 -0.040909457174 -608.597542109120 -0.033826127982 -608.608648730961 -0.011106621841 -608.609658239132 -0.001009508171 -608.609798213003 -0.000139973872 -608.609909775249 -0.000111562246 -608.609974619220 -0.000064843971 -608.610002462838 -0.000027843618 -608.610012828412 -0.000010365574 -608.610015022988 -0.000002194576 -608.610015643606 -0.000000620617 -608.610015897581 -0.000000253975 -608.610015969954 -0.000000072373 -608.610015990472 -0.000000020518 -608.610015997591 -0.000000007119 -608.610015998508 -0.000000000917 -608.610015998626 -0.000000000118 -608.610015998638 -0.000000000013 -608.610015998660 -0.000000000021 -608.610015998657 0.000000000002 -608.610015998671 -0.000000000014 -608.610015998667 0.000000000004 -608.610015999 23 0.7734 6.047994870679e+02 -2.958337844465e+03 9.810946994115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368563379 LenY= 5368494294 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. 0.7734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C N C H C H N C H C C C C H C H C H H C H O 13 14 13 1 13 1 14 13 1 13 13 13 13 1 13 1 13 1 1 13 1 17 -0.01278 -0.00654 0.01303 -0.00108 0.01336 -0.00106 -0.00674 0.01139 -0.00148 0.03353 -0.01118 -0.01690 0.01072 0.00017 0.01720 0.00081 -0.00013 -0.00189 -0.00265 0.02078 -0.00451 0.04746 -14.36335 -2.11405 14.64965 -4.82492 15.02274 -4.72885 -2.17661 12.80663 -6.61657 37.69798 -12.57371 -18.99848 12.04630 0.76671 19.33106 3.61005 -0.14696 -8.46263 -11.86312 23.35844 -20.17192 -28.76799 -5.12520 -0.75435 5.22736 -1.72165 5.36049 -1.68737 -0.77667 4.56973 -2.36096 13.45158 -4.48661 -6.77913 4.29842 0.27358 6.89780 1.28816 -0.05244 -3.01968 -4.23306 8.33487 -7.19784 -10.26513 -4.79110 -0.70517 4.88660 -1.60942 5.01105 -1.57738 -0.72604 4.27183 -2.20705 12.57469 -4.19414 -6.33721 4.01821 0.25575 6.44815 1.20418 -0.04902 -2.82283 -3.95711 7.79154 -6.72863 -9.59597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.015047 0.029525 -0.029168 -0.001390 -0.030016 -0.001236 0.028904 -0.041997 0.006994 -0.131848 0.013160 0.035482 -0.052853 0.003163 -0.075093 0.004718 -0.046847 -0.002654 -0.002274 -0.124382 -0.009488 -0.412512 0.008152 0.009592 -0.007865 0.003262 -0.008063 0.003236 0.010047 -0.031768 -0.005659 -0.107718 0.007509 0.019871 -0.047076 0.000001 -0.061702 -0.000974 -0.050221 0.005763 0.004964 -0.100810 0.012234 -0.324618 -0.023199 -0.039117 0.037033 -0.001872 0.038079 -0.002001 -0.038950 0.073765 -0.001335 0.239567 -0.020668 -0.055353 0.099929 -0.003165 0.136795 -0.003744 0.097067 -0.003110 -0.002690 0.225192 -0.002746 0.737130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000234 -0.001035 -0.008124 0.001178 0.005428 -0.001597 0.003232 -0.001062 0.000527 0.000674 0.003617 -0.003737 -0.004089 -0.001154 0.003007 -0.001002 0.001484 0.004675 -0.007240 -0.008567 0.016888 0.009766 0.000526 -0.003306 -0.010650 -0.000667 0.006083 0.000660 0.007012 -0.003565 -0.000010 0.000272 0.000605 -0.001602 0.002383 -0.000540 -0.002440 -0.000195 0.000336 0.001435 -0.002193 -0.001725 0.004779 0.002808 -0.003954 -0.031715 0.042187 -0.001328 0.041674 -0.001165 -0.031518 0.046288 0.002280 -0.118558 0.004045 0.022933 -0.045481 0.001205 -0.062228 0.001082 -0.043477 0.002572 0.002205 -0.099586 0.004453 -0.328589 -0.0142 0.1233 0.9923 -0.026 0.992 -0.1236 0.9996 0.0276 0.0109 -0.0237 0.0086 0.0151 -3.18 1.159 2.021 -1.135 0.414 0.721 -1.061 0.387 0.674 1 C 13 0.0405 0.4415 0.8963 -0.1175 0.893 -0.4345 0.9923 0.0877 -0.088 -0.0549 0.0252 0.0297 -2.117 0.97 1.146 -0.755 0.346 0.409 -0.706 0.324 0.382 2 N 14 0.4487 0.7962 -0.4059 0.8825 -0.3231 0.3419 -0.1411 0.5116 0.8476 -0.0339 -0.0303 0.0643 -4.556 -4.069 8.624 -1.626 -1.452 3.077 -1.52 -1.357 2.877 3 C 13 0.4582 0.1117 0.8818 0.8559 -0.3231 -0.4038 0.2398 0.9398 -0.2436 -0.0024 -0.0015 0.0039 -1.274 -0.811 2.084 -0.454 -0.289 0.744 -0.425 -0.27 0.695 4 H 1 -0.4883 0.7716 -0.4076 0.8685 0.384 -0.3135 0.0854 0.5071 0.8576 -0.0335 -0.0298 0.0633 -4.497 -4.0 8.498 -1.605 -1.427 3.032 -1.5 -1.334 2.835 5 C 13 -0.422 0.0674 0.9041 0.8528 0.368 0.3707 -0.3077 0.9274 -0.2127 -0.0024 -0.0016 0.004 -1.278 -0.874 2.152 -0.456 -0.312 0.768 -0.426 -0.291 0.718 6 H 1 -0.0915 0.4375 0.8946 0.0427 0.8992 -0.4354 0.9949 0.0017 0.101 -0.0551 0.0255 0.0296 -2.124 0.982 1.142 -0.758 0.35 0.408 -0.709 0.328 0.381 7 N 14 -0.0369 0.9349 -0.353 0.9989 0.0444 0.013 -0.0278 0.3521 0.9355 -0.0492 -0.0421 0.0913 -6.603 -5.648 12.251 -2.356 -2.015 4.371 -2.202 -1.884 4.086 8 C 13 -0.0358 0.9186 -0.3936 -0.027 0.3928 0.9192 0.999 0.0435 0.0107 -0.0067 -4.0E-4 0.007 -3.552 -0.192 3.744 -1.267 -0.069 1.336 -1.185 -0.064 1.249 9 H 1 -0.0577 0.9539 0.2946 0.9983 0.0552 0.0169 1.0E-4 -0.2951 0.9555 -0.1444 -0.1318 0.2762 -19.374 -17.687 37.061 -6.913 -6.311 13.224 -6.462 -5.9 12.362 10 C 13 -0.0028 -0.139 0.9903 -0.4638 0.8775 0.1218 0.8859 0.459 0.0669 -0.0212 0.0062 0.0151 -2.85 0.826 2.024 -1.017 0.295 0.722 -0.951 0.276 0.675 11 C 13 0.0055 -0.2701 0.9628 0.3527 0.9015 0.2509 0.9357 -0.3382 -0.1002 -0.0618 0.0248 0.037 -8.292 3.327 4.966 -2.959 1.187 1.772 -2.766 1.11 1.656 12 C 13 0.3648 0.8975 0.2478 0.9308 -0.3457 -0.1184 0.0206 -0.2738 0.9616 -0.0613 -0.0516 0.1129 -8.225 -6.929 15.154 -2.935 -2.473 5.407 -2.744 -2.311 5.055 13 C 13 0.0226 -0.3128 0.9495 0.3626 0.8877 0.2838 0.9317 -0.3379 -0.1335 -0.0036 -1.0E-4 0.0037 -1.907 -0.045 1.952 -0.681 -0.016 0.697 -0.636 -0.015 0.651 14 H 1 -0.3811 0.8899 0.2506 0.9244 0.3628 0.1177 -0.0138 -0.2765 0.9609 -0.0805 -0.0742 0.1547 -10.804 -9.96 20.764 -3.855 -3.554 7.409 -3.604 -3.322 6.926 15 C 13 -0.0166 -0.3299 0.9439 0.1804 0.9275 0.3274 0.9835 -0.1757 -0.0441 -0.0041 -8.0E-4 0.0049 -2.198 -0.42 2.617 -0.784 -0.15 0.934 -0.733 -0.14 0.873 16 H 1 -0.0982 0.96 0.2622 0.9952 0.0947 0.0263 -4.0E-4 -0.2635 0.9647 -0.0622 -0.0467 0.1089 -8.353 -6.266 14.619 -2.981 -2.236 5.216 -2.786 -2.09 4.876 17 C 13 0.9062 -0.3397 -0.2517 0.1398 -0.3211 0.9367 0.399 0.8841 0.2435 -0.0048 -0.0038 0.0086 -2.564 -2.015 4.579 -0.915 -0.719 1.634 -0.855 -0.672 1.527 18 H 1 0.8531 0.4857 0.1905 -0.0451 -0.2952 0.9544 -0.5198 0.8228 0.23 -0.0069 -0.0033 0.0102 -3.674 -1.744 5.418 -1.311 -0.622 1.933 -1.226 -0.582 1.807 19 H 1 0.6136 0.7604 0.2128 0.7896 -0.5903 -0.1675 0.0017 -0.2708 0.9626 -0.1356 -0.1176 0.2532 -18.196 -15.782 33.978 -6.493 -5.632 12.124 -6.069 -5.264 11.334 20 C 13 0.8795 -0.4567 -0.1336 0.0057 -0.2705 0.9627 0.4758 0.8475 0.2353 -0.019 -0.004 0.023 -10.129 -2.118 12.247 -3.614 -0.756 4.37 -3.379 -0.706 4.085 21 H 1 PT1474.500S 2024-04-18T10:36:23.000 -19.20270 -14.45827 -14.45823 -10.35426 -10.33717 -10.33714 -10.31212 -10.30866 -10.27755 -10.27621 -10.27487 -10.27073 -10.26603 -10.25907 -1.08982 -1.08708 -0.98670 -0.94407 -0.89581 -0.82751 -0.82367 -0.75054 -0.74802 -0.69408 -0.67606 -0.62904 -0.61900 -0.59735 -0.57363 -0.53772 -0.52009 -0.50826 -0.49824 -0.49427 -0.48359 -0.48035 -0.46890 -0.46333 -0.42854 -0.42783 -0.39848 -0.39555 -0.38126 -0.36738 -0.33569 -0.32011 -0.30187 -0.29314 -0.14526 0.03369 0.04582 0.08522 0.13262 0.13372 0.15553 0.16948 0.17080 0.18845 0.19896 0.20054 0.20647 0.21136 0.22224 0.22827 0.24601 0.25630 0.26098 0.26753 0.27431 0.28070 0.28392 0.30513 0.31013 0.32581 0.33804 0.35526 0.37133 0.37541 0.40726 0.41254 0.42100 0.43918 0.46293 0.48941 0.50004 0.53634 0.57061 0.60160 0.62040 0.64885 0.65912 0.67064 0.67868 0.68916 0.69511 0.70029 0.70349 0.72017 0.74169 0.74367 0.75406 0.75715 0.77799 0.79372 0.79733 0.80424 0.82040 0.82942 0.86679 0.88214 0.88578 0.90127 0.92116 0.92460 0.92927 0.94087 0.94291 0.94762 0.97412 0.97982 0.99318 0.99913 1.00167 1.02127 1.03874 1.04674 1.05591 1.08531 1.09146 1.10776 1.13383 1.13841 1.14707 1.17896 1.20193 1.21771 1.25112 1.25987 1.26851 1.26958 1.28110 1.31323 1.31930 1.32789 1.35456 1.36136 1.39601 1.41334 1.44917 1.46170 1.47129 1.49777 1.49887 1.50503 1.52043 1.52422 1.53161 1.56747 1.57573 1.58080 1.60171 1.61060 1.73818 1.76023 1.79891 1.83596 1.84129 1.87741 1.88631 1.89943 1.90513 1.90715 1.93075 1.96681 1.97949 2.00158 2.01144 2.03220 2.04640 2.07276 2.08088 2.08624 2.11741 2.13219 2.14474 2.16095 2.17873 2.22276 2.22992 2.24306 2.26578 2.28862 2.30219 2.31787 2.34038 2.38876 2.39525 2.41179 2.42265 2.43645 2.43835 2.50474 2.51252 2.52012 2.53461 2.54390 2.56598 2.58546 2.60464 2.60772 2.62490 2.63617 2.64760 2.66593 2.67813 2.70032 2.70643 2.71265 2.71527 2.75000 2.77123 2.79916 2.80654 2.81874 2.83211 2.86634 2.89793 2.91316 2.95359 2.99983 3.05511 3.08745 3.15117 3.19087 3.22890 3.25452 3.31548 3.32205 3.33124 3.37702 3.44910 3.48359 3.50515 3.52593 3.62133 3.66372 3.81766 3.99898 -19.19757 -14.45881 -14.45876 -10.35321 -10.33635 -10.33632 -10.30949 -10.30915 -10.27844 -10.27535 -10.27297 -10.26945 -10.26425 -10.25813 -1.08652 -1.07841 -0.98671 -0.94036 -0.89315 -0.82330 -0.81934 -0.74704 -0.74578 -0.68619 -0.67349 -0.62438 -0.61744 -0.59637 -0.57034 -0.53415 -0.51733 -0.50560 -0.49685 -0.49272 -0.48222 -0.47925 -0.46338 -0.44603 -0.42551 -0.40475 -0.39670 -0.39443 -0.38049 -0.35634 -0.33603 -0.30802 -0.28716 -0.28094 0.03302 0.03662 0.08047 0.08821 0.13367 0.15474 0.16431 0.17078 0.17304 0.18857 0.19997 0.20087 0.20675 0.21299 0.22313 0.23415 0.24978 0.25732 0.26179 0.26759 0.27908 0.28294 0.29138 0.30757 0.31199 0.32750 0.33954 0.35731 0.37409 0.37752 0.41016 0.41547 0.42235 0.44092 0.46465 0.49147 0.50529 0.53821 0.57256 0.60380 0.62315 0.65333 0.66115 0.67359 0.68202 0.69168 0.69907 0.70353 0.70664 0.72382 0.74377 0.74600 0.75763 0.75994 0.78038 0.79840 0.80154 0.80817 0.82606 0.83345 0.86863 0.88530 0.88860 0.90218 0.92361 0.92552 0.93037 0.94230 0.94441 0.94819 0.97514 0.98140 0.99385 0.99880 1.00130 1.02192 1.03977 1.04665 1.05668 1.08600 1.09330 1.11027 1.13515 1.13990 1.15332 1.17997 1.20357 1.22011 1.25331 1.26164 1.27165 1.28351 1.28638 1.31495 1.32169 1.32885 1.35718 1.36453 1.40069 1.42296 1.45143 1.46437 1.47331 1.50117 1.50208 1.50732 1.52262 1.52655 1.53753 1.56765 1.57666 1.58219 1.60301 1.62281 1.74069 1.76305 1.80082 1.83902 1.84441 1.88661 1.88896 1.89969 1.90710 1.90923 1.93420 1.96792 1.98376 2.00459 2.01401 2.04103 2.04811 2.07581 2.08325 2.08875 2.12077 2.13406 2.14821 2.16490 2.18201 2.22683 2.23129 2.24346 2.27121 2.29242 2.30340 2.32136 2.34345 2.39604 2.39682 2.42154 2.42587 2.43882 2.43984 2.50486 2.51465 2.52179 2.53621 2.54722 2.56745 2.58664 2.60604 2.61049 2.62803 2.63906 2.64882 2.66776 2.68043 2.70262 2.71105 2.71389 2.71874 2.75282 2.77527 2.80081 2.81034 2.82176 2.83799 2.87070 2.89995 2.91497 2.95536 3.00153 3.05696 3.08801 3.15319 3.19175 3.22933 3.25847 3.31812 3.32312 3.33348 3.37739 3.45059 3.48457 3.50598 3.52685 3.62314 3.66498 3.81850 4.00027 2-A. -8.8093 2.2414 0.6439 9.1127 -169.8834 -84.3504 -86.1717 10.9210 3.1165 2.4126 -56.4149 29.1181 27.2968 10.9210 3.1165 2.4126 -256.4878 3.8285 -0.4989 20.7893 57.8078 17.8614 1.3201 -0.5306 0.4249 -9.2820 -6167.0131 -540.6445 -149.6338 304.1304 78.9195 -5.5484 10.2593 -1.9310 -0.2328 -957.8437 -783.2633 -119.0266 43.6091 4.5369 -1.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DALTON-N03 MUMA 2024-04-18T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-608.610016 S2=0.773368 S2-1=0. S2A=0.750332 RMSD=2.508e-09 Dipole=-3.4658436,-0.8818176,-0.253316 Quadrupole=-41.9430934,21.6485955,20.2944979,-8.1194723,-2.3170781,1.7936786 PG=C01 [X(C11H8N2O1)] 0 -1.554879 -0.001987 -0.002133 0 -3.591281 1.18692 -0.428484 0 -2.341733 -1.060948 0.453438 0 -1.883984 -1.97176 0.83161 0 -2.257251 1.121028 -0.442249 0 -1.730832 1.989614 -0.830266 0 -3.676543 -1.011624 0.468162 0 -4.238602 0.113792 0.026358 0 -5.32316 0.160903 0.038462 0 -0.076755 -0.064715 -0.01773 0 0.577363 -1.25419 -0.359108 0 0.682126 1.069403 0.309976 0 1.96499 -1.308888 -0.370715 0 0.000531 -2.131688 -0.633801 0 2.066441 1.015532 0.293503 0 0.182277 1.989807 0.595562 0 2.715858 -0.176365 -0.046669 0 2.471401 -2.232195 -0.639564 0 2.653099 1.89161 0.550788 0 4.188616 -0.267617 -0.071382 0 4.592603 -1.258346 -0.351747 0 4.944473 0.653089 0.190185