Gaussian 16 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 C1[X(C7H4FN)] UwB97XD Gen SP #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 117.0800032 -1 2 AuxInfo=1/0/N:1;2;3;4;5;6;10;13;11;7;8;9;12/rA:13nC0C0C0C0C0C0H0H0H0C0N0H0F0/rB:;;;;;;;;;;;;/rC:-1.3798,-.5108,0;-.0663,-.9381,0;.9273,.0476,0;.6038,1.4091,0;-.734,1.7874,0;-1.7417,.8267,0;1.3916,2.1538,0;-.9969,2.8392,0;-2.79,1.104,0;2.3065,-.3519,0;3.4219,-.6704,0;.1766,-1.9942,0;-2.3588,-1.4477,0; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3535749.inp" -scrdir="/home/shared/scratch/" chk=ph-CN-Fmetab.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 12 12 12 12 12 12 1 1 1 12 14 1 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 18.9984033 0 0 0 0 0 0 1 1 1 0 2 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 (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= 154 RedAO= T EigKep= 4.60D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 (5D, 7F) 7 8 9 12 6-31g(d,p) 1 2 3 4 5 6 10 6-31g(d,p) 13 6-31+g(d,p) 11 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 13 13 13 1.00e+00 60 F Grimme-D2 -0.0054350279 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 0 117.0800032 AuxInfo=1/0/N:1;2;3;4;5;6;10;13;11;7;8;9;12/rA:13nC0C0C0C0C0C0H0H0H0C0N0H0F0/rB:;;;;;;;;;;;;/rC:-1.3798,-.5108,0;-.0663,-.9381,0;.9273,.0476,0;.6038,1.4091,0;-.734,1.7874,0;-1.7417,.8267,0;1.3916,2.1538,0;-.9969,2.8392,0;-2.79,1.104,0;2.3065,-.3519,0;3.4219,-.6704,0;.1766,-1.9942,0;-2.3588,-1.4477,0; 0.000000 1.381243 0.000000 2.373725 1.399618 0.000000 2.760562 2.440964 1.399345 0.000000 2.387220 2.806060 2.405503 1.390220 0.000000 1.385591 2.433405 2.780399 2.416770 1.392332 0.000000 3.844608 3.418429 2.156792 1.084099 2.156881 3.402797 0.000000 3.371855 3.890268 3.390500 2.146527 1.084217 2.145967 2.484847 0.000000 2.143899 3.404215 3.864481 3.407495 2.166644 1.084333 4.311348 2.495242 0.000000 3.689784 2.444213 1.435951 2.449540 3.717663 4.216348 2.667558 4.593019 5.300419 0.000000 4.804389 3.498503 2.595920 3.502294 4.828256 5.376310 3.478343 5.643008 6.460392 1.159973 0.000000 2.150155 1.083722 2.175459 3.430003 3.889704 3.411422 4.322339 4.973890 4.289554 2.689557 3.504877 0.000000 1.355025 2.348386 3.610274 4.115573 3.620188 2.356591 5.199630 4.498055 2.587908 4.792269 5.832698 2.593652 0.000000 C7H4FN(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:1;2;3;4;5;6;10;13;11;7;8;9;12/rA:13nC0C0C0C0C0C0H0H0H0C0N0H0F0/rB:;;;;;;;;;;;;/rC:1.3798,-.5108,0;.0663,-.9381,0;-.9273,.0476,0;-.6038,1.4091,0;.734,1.7874,0;1.7417,.8267,0;-1.3916,2.1538,0;.9969,2.8392,0;2.79,1.104,0;-2.3065,-.3519,0;-3.4219,-.6704,0;-.1766,-1.9942,0;2.3588,-1.4477,0; 3.3848924 1.1892295 0.8800408 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= 163 163 163 163 163 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -423.468397918378 -423.562851258537 -0.094453340159 -423.663409844532 -0.100558585995 -423.664602673689 -0.001192829157 -423.665408732900 -0.000806059211 -423.665571917802 -0.000163184902 -423.665684382427 -0.000112464625 -423.665760626143 -0.000076243716 -423.665809659894 -0.000049033752 -423.665828598782 -0.000018938888 -423.665835434984 -0.000006836202 -423.665837260223 -0.000001825238 -423.665837861475 -0.000000601252 -423.665838039541 -0.000000178066 -423.665838076205 -0.000000036664 -423.665838079031 -0.000000002825 -423.665838079513 -0.000000000483 -423.665838079654 -0.000000000141 -423.665838079679 -0.000000000025 -423.665838079679 -0.000000000001 -423.665838080 20 0.7674 4.212789249713e+02 -1.752248507205e+03 5.321259197044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368650698 LenY= 5368623688 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. 0.7674 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H C N H F 13 13 13 13 13 13 1 1 1 13 14 1 19 -0.02509 0.02349 0.01857 0.01084 -0.01326 0.04432 -0.00239 0.00011 -0.00577 -0.00980 0.03185 -0.00387 -0.00364 -28.20765 26.40539 20.87257 12.18237 -14.91029 49.82023 -10.67679 0.47421 -25.80201 -11.01931 10.29178 -17.29179 -15.31051 -10.06519 9.42210 7.44785 4.34697 -5.32036 17.77710 -3.80974 0.16921 -9.20680 -3.93196 3.67236 -6.17014 -5.46317 -9.40906 8.80789 6.96234 4.06360 -4.97354 16.61824 -3.56139 0.15818 -8.60662 -3.67565 3.43297 -5.76792 -5.10704 1 2 3 4 5 6 7 8 9 10 11 12 13 0.043693 -0.123194 -0.126408 -0.070939 0.015540 -0.178090 0.001933 0.001140 0.023195 -0.008661 -0.217557 -0.015124 0.024920 0.043038 -0.124202 -0.137466 -0.069199 0.005353 -0.191329 0.001689 0.003065 -0.024310 -0.064612 -0.202568 0.017577 0.024395 -0.086731 0.247396 0.263874 0.140137 -0.020893 0.369419 -0.003623 -0.004205 0.001116 0.073273 0.420124 -0.002453 -0.049316 1 2 3 4 5 6 7 8 9 10 11 12 13 0.006213 -0.001906 0.001839 0.003147 -0.002762 0.003935 -0.010663 0.002203 0.014059 0.016935 -0.004987 0.007217 -0.009174 -0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.0 0.0 1.0 -0.6882 0.7255 -0.0 0.7255 0.6882 -0.0 -0.0867 0.0371 0.0496 -11.638 4.984 6.654 -4.153 1.779 2.374 -3.882 1.663 2.22 1 C 13 0.6101 0.7923 -0.0 0.7923 -0.6101 -0.0 0.0 0.0 1.0 -0.1257 -0.1217 0.2474 -16.864 -16.334 33.198 -6.017 -5.829 11.846 -5.625 -5.449 11.074 2 C 13 -0.1599 0.9871 -0.0 0.9871 0.1599 -0.0 0.0 0.0 1.0 -0.1378 -0.1261 0.2639 -18.487 -16.923 35.409 -6.596 -6.038 12.635 -6.166 -5.645 11.811 3 C 13 0.7957 -0.6056 -0.0 0.6056 0.7957 -0.0 0.0 0.0 1.0 -0.0733 -0.0668 0.1401 -9.841 -8.964 18.805 -3.511 -3.199 6.71 -3.283 -2.99 6.273 4 C 13 0.0 0.0 1.0 0.2459 0.9693 -0.0 0.9693 -0.2459 -0.0 -0.0209 0.0047 0.0162 -2.804 0.624 2.179 -1.0 0.223 0.778 -0.935 0.208 0.727 5 C 13 -0.2649 0.9643 -0.0 0.9643 0.2649 0.0 -0.0 0.0 1.0 -0.1924 -0.177 0.3694 -25.82 -23.753 49.572 -9.213 -8.476 17.689 -8.612 -7.923 16.536 6 C 13 0.703 0.7111 -0.0 0.0 0.0 1.0 0.7111 -0.703 0.0 -0.0089 -0.0036 0.0125 -4.723 -1.933 6.656 -1.685 -0.69 2.375 -1.575 -0.645 2.22 7 H 1 0.0 0.0 1.0 0.8368 -0.5476 0.0 0.5476 0.8368 -0.0 -0.0042 -3.0E-4 0.0045 -2.243 -0.161 2.404 -0.8 -0.057 0.858 -0.748 -0.054 0.802 8 H 1 -0.264 0.9645 -0.0 -0.0 0.0 1.0 0.9645 0.264 0.0 -0.0282 0.0011 0.027 -15.024 0.595 14.429 -5.361 0.212 5.149 -5.012 0.199 4.813 9 H 1 -0.2688 0.9632 -0.0 0.9632 0.2688 0.0 -0.0 -0.0 1.0 -0.0693 -0.0039 0.0733 -9.305 -0.528 9.833 -3.32 -0.188 3.508 -3.104 -0.176 3.28 10 C 13 0.9572 0.2894 0.0 -0.2894 0.9572 -0.0 -0.0 -0.0 1.0 -0.2191 -0.2011 0.4201 -8.449 -7.754 16.203 -3.015 -2.767 5.782 -2.818 -2.587 5.405 11 N 14 0.9785 -0.2063 -0.0 0.0 0.0 1.0 0.2063 0.9785 -0.0 -0.0166 -0.0025 0.0191 -8.882 -1.309 10.19 -3.169 -0.467 3.636 -2.963 -0.436 3.399 12 H 1 PT588.400S 2024-04-18T10:19:37.000 -24.83066 -14.41794 -10.35691 -10.31042 -10.28452 -10.27570 -10.27229 -10.26930 -10.25666 -1.31913 -0.98397 -0.93945 -0.84233 -0.82623 -0.71763 -0.68955 -0.63560 -0.56479 -0.56301 -0.54825 -0.53801 -0.49652 -0.47433 -0.46253 -0.44524 -0.43094 -0.41078 -0.41061 -0.39373 -0.32464 -0.31424 -0.13709 0.09091 0.13114 0.13241 0.15650 0.18046 0.18182 0.19075 0.20061 0.22188 0.25076 0.26653 0.26759 0.29896 0.30632 0.31741 0.34392 0.35735 0.37029 0.40628 0.41747 0.46249 0.51658 0.59151 0.61742 0.63143 0.67661 0.68975 0.69875 0.71127 0.72147 0.73293 0.76205 0.77586 0.78219 0.78658 0.81008 0.86509 0.87565 0.89047 0.91677 0.92398 0.93866 0.94054 0.96320 0.98931 1.00897 1.02757 1.04282 1.08130 1.11298 1.13096 1.17387 1.23611 1.25961 1.28264 1.32814 1.34029 1.37486 1.40232 1.44641 1.47104 1.48340 1.49673 1.51135 1.53142 1.63206 1.64014 1.64562 1.65089 1.71558 1.76913 1.86038 1.89348 1.89418 1.89803 1.92080 1.93050 1.96893 2.02642 2.02725 2.03720 2.06090 2.06157 2.07402 2.09695 2.14565 2.17311 2.18125 2.23594 2.26212 2.33532 2.39401 2.40472 2.41997 2.45962 2.50454 2.50986 2.51318 2.57375 2.59146 2.61938 2.63056 2.68416 2.70422 2.72058 2.77321 2.78360 2.81303 2.93516 2.95285 2.96286 3.08966 3.18619 3.21067 3.30291 3.33717 3.36765 3.41933 3.50982 3.57361 3.63078 4.02508 -24.83087 -14.41436 -10.35818 -10.31005 -10.28180 -10.27617 -10.27079 -10.26655 -10.25240 -1.31971 -0.97731 -0.93375 -0.83343 -0.82141 -0.70580 -0.68771 -0.63346 -0.56238 -0.55869 -0.54845 -0.53391 -0.49462 -0.47186 -0.44431 -0.43877 -0.42742 -0.40750 -0.39324 -0.39055 -0.30092 -0.28783 0.06722 0.09445 0.13280 0.13464 0.17243 0.18120 0.18328 0.20018 0.21163 0.22296 0.25228 0.26794 0.28265 0.29992 0.31663 0.31748 0.34570 0.36313 0.37345 0.40829 0.41942 0.46513 0.52238 0.59256 0.62070 0.63867 0.68279 0.69883 0.70365 0.71447 0.73075 0.73599 0.77380 0.77815 0.78541 0.78663 0.81470 0.87012 0.88446 0.89219 0.91928 0.92748 0.94003 0.94401 0.96645 0.99108 1.02170 1.03090 1.04598 1.08429 1.11637 1.13296 1.17462 1.24232 1.26221 1.28632 1.33091 1.35048 1.37818 1.40640 1.45531 1.47321 1.49118 1.50457 1.52037 1.53472 1.63824 1.64031 1.64705 1.65677 1.71599 1.77488 1.86243 1.89553 1.89921 1.90097 1.92345 1.93313 1.97290 2.03175 2.03457 2.03963 2.06701 2.07171 2.08022 2.10255 2.14756 2.17698 2.18990 2.23829 2.27161 2.33728 2.40300 2.40927 2.42613 2.46194 2.50632 2.51021 2.51575 2.57536 2.59480 2.62570 2.63560 2.68913 2.70664 2.72303 2.78291 2.78651 2.81900 2.93863 2.95491 2.97221 3.09455 3.18759 3.21332 3.30651 3.33741 3.36841 3.42226 3.51196 3.57576 3.63300 4.02751 2-A. 6.8306 2.6880 0.0000 7.3405 -93.7950 -53.5514 -56.1438 -3.8560 -0.0000 -0.0000 -25.9649 14.2787 11.6863 -3.8560 -0.0000 -0.0000 153.1600 -0.3002 0.0000 8.3723 37.8141 0.0001 9.8121 -5.1707 0.0000 0.0000 -1678.0148 -411.6213 -59.2578 -110.8262 -0.0001 -24.4455 0.0000 -0.0000 0.0000 -291.9777 -211.1143 -89.8407 -0.0000 -0.0000 -14.0893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DALTON-N02 MUMA 2024-04-18T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-423.6658381 S2=0.767422 S2-1=0. S2A=0.750202 RMSD=7.006e-09 Dipole=-2.687379,1.0575334,-0.0000021 Quadrupole=-19.3043028,10.6158372,8.6884656,2.8668435,-0.0000075,0.0000031 PG=C01 [X(C7H4F1N1)] 0 -1.379831 -0.51081 0. 0 -0.066344 -0.938108 0. 0 0.927273 0.047618 -0.000001 0 0.6038 1.409063 0. 0 -0.733956 1.787377 0.000001 0 -1.74175 0.826679 0. 0 1.391565 2.153843 0. 0 -0.996889 2.839229 0.000001 0 -2.790014 1.104024 -0.000001 0 2.306529 -0.351892 -0.000001 0 3.421905 -0.670443 0.000001 0 0.176642 -1.994238 -0.000001 0 -2.358773 -1.447701 0.