Gaussian 16 GINC-FUENLABRADA MLEIFERM Optimization CONF3 water EM64L-G16RevC.01 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 77 77 502 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C12H9ClF3N3O)] C1[X(C12H9ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 294.5961096 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.276,1.1399,-1.7486;3.2479,.8949,-1.5167;2.9148,.2372,-.3373;3.9938,-.0765,.6522;1.5946,-.0767,-.0508;.6017,.2928,-.9473;.9219,.9542,-2.1228;.1438,1.243,-2.8165;2.2475,1.2419,-2.4082;5.1157,-.4978,.0577;3.6346,-1.0193,1.5275;4.3265,1.0087,1.3683;2.4983,1.7513,-3.3283;1.3362,-.6173,.8481;-.7612,-.023,-.6816;-1.3506,.3658,.5221;-2.7251,.014,.6314;-3.5125,.4274,2.1049;-3.428,-.5846,-.3922;-2.6574,-.8677,-1.5716;-1.4063,-.5999,-1.6871;-.7052,.9667,1.3758;-3.1103,-1.3391,-2.4322;-4.7229,-.8975,-.3323;-5.2303,-.6426,.5;-5.4923,-1.4208,-1.439;-6.5152,-1.5529,-1.1011;-5.1214,-2.3905,-1.7702;-5.5029,-.7389,-2.2902; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734521/Gau-22086.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734521/" chk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/water/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF3 water 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 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 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 19 19 20 20 24 24 26 26 26 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 21 17 22 18 19 20 24 21 23 25 26 27 28 29 1.082 1.3909 1.3841 1.4972 1.3869 1.3378 1.3357 1.3421 1.3878 1.0803 1.3863 1.424 1.0817 1.3862 1.0812 1.3955 1.3266 1.423 1.2274 1.7211 1.3785 1.437 1.3335 1.2846 1.0807 1.0075 1.4459 1.0853 1.0898 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 20 19 19 21 15 19 19 25 24 24 24 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 24 24 24 26 26 26 26 26 26 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 21 21 17 22 22 18 19 19 20 24 24 21 23 23 20 25 26 26 27 28 29 28 29 29 121.0872 119.4645 119.4483 119.1344 120.6743 120.1371 112.1258 112.7765 111.2198 107.1259 106.4922 106.7213 119.163 120.8506 119.9774 120.6326 120.3427 119.0166 120.3312 119.6372 120.0314 120.4298 119.9094 119.6567 120.2242 114.8654 124.7127 113.9144 120.9494 125.1328 116.6344 122.8775 120.4488 114.9342 124.3137 120.7518 123.7071 120.9881 115.3028 119.7445 117.8205 124.5623 117.1204 107.8944 111.9324 112.101 107.8832 108.0571 108.8107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 21 21 6 16 15 15 22 22 16 16 18 18 17 17 24 24 17 17 20 20 19 23 19 19 19 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 24 24 24 24 24 24 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 26 26 26 26 26 26 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 21 16 21 2 13 2 13 17 22 17 22 20 20 18 19 18 19 20 24 20 24 21 23 21 23 25 26 25 26 15 15 27 28 29 27 28 29 2.8987 -179.776 -177.0952 0.2301 -179.1136 0.1488 0.8804 -179.8572 -40.8448 -161.8743 78.273 141.8152 20.7857 -99.067 -1.0212 177.8936 176.2773 -4.8079 0.7172 179.6696 -178.2073 0.7452 -179.7873 0.3743 1.2465 -178.5919 54.3011 -130.5724 -126.7297 48.3968 -1.1811 179.5546 178.9801 -0.2842 178.3564 -0.9967 3.7369 -175.6162 -176.7373 -1.8607 178.5929 -3.6812 -2.0856 175.6404 1.8477 -178.3493 179.4897 -0.7073 0.3357 179.799 -179.4749 -0.0116 2.852 174.5129 -177.356 -5.695 -0.3723 -179.8633 -178.4893 62.9641 -59.6295 -6.7752 -125.3218 112.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 522 A 502 A 809 522 1670.6459767760 29 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= 5 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. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.01D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 7.12D-07 NBFU= 501 Berny optimization. local minimum Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00323 0.00756 0.01321 0.01450 0.01687 0.01731 0.01879 0.02020 0.02106 0.02148 0.02179 0.02232 0.02249 0.02272 0.02279 0.02300 0.02343 0.02479 0.02513 0.02656 0.04621 0.07359 0.07778 0.10395 0.13964 0.15534 0.15845 0.15966 0.15989 0.16004 0.16007 0.16032 0.16064 0.16127 0.21818 0.22059 0.22627 0.22898 0.23449 0.23771 0.23943 0.24576 0.24752 0.25010 0.25037 0.25138 0.25215 0.25426 0.26008 0.27874 0.29893 0.33230 0.34736 0.34851 0.35375 0.35765 0.35807 0.35864 0.35904 0.35955 0.37828 0.38653 0.40829 0.42325 0.43169 0.43895 0.44355 0.45868 0.46443 0.47799 0.47907 0.48148 0.48612 0.49517 0.54733 0.57507 0.58635 0.59710 0.69695 0.91345 -9.58783057e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.04596 2.63838 2.62951 2.83540 2.63114 2.56036 2.55880 2.57679 2.62834 2.04369 2.63022 2.71918 2.04624 2.63320 2.04649 2.66426 2.54036 2.69547 2.34856 3.30499 2.62707 2.72335 2.54030 2.45144 2.04280 1.90766 2.75941 2.05590 2.06462 2.06478 2.09947 2.10082 2.08289 2.08670 2.11266 2.08320 1.96480 1.96854 1.95572 1.86375 1.85047 1.85205 2.07228 2.11345 2.09744 2.11301 2.08558 2.08434 2.09066 2.08594 2.10658 2.09955 2.09302 2.09060 2.09188 2.00826 2.18238 1.98871 2.09734 2.19711 2.04314 2.14279 2.09716 2.01166 2.16773 2.10380 2.16660 2.10564 2.01093 2.07364 2.05823 2.17902 2.04586 1.88064 1.94308 1.94443 1.89510 1.89539 1.90390 0.03824 -3.14141 -3.10737 -0.00383 -3.13677 -0.00057 0.00885 -3.13814 -0.57998 -2.69049 1.50403 2.59902 0.48851 -1.60016 -0.00122 3.13382 3.10240 -0.04575 0.00131 3.11845 -3.13379 -0.01665 -3.13956 0.00365 0.02647 -3.11351 1.06924 -2.10974 -2.09640 1.00780 -0.00877 3.13821 3.13446 -0.00175 3.13942 0.00609 0.03919 -3.09413 -3.12921 -0.02722 3.13153 -0.02512 -0.01888 3.10765 0.00171 -3.13772 3.12780 -0.01164 0.01307 -3.13514 -3.13060 0.00438 0.00829 3.13607 -3.13103 -0.00325 -0.00118 -3.13648 3.13514 1.05889 -1.07066 -0.02018 -2.09642 2.05721 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00004 -0.00003 0.00013 0.00002 -0.00026 -0.00009 -0.00000 -0.00010 0.00009 0.00002 -0.00000 -0.00001 -0.00014 -0.00011 0.00005 -0.00004 -0.00027 -0.00008 -0.00010 0.00017 0.00001 -0.00002 -0.00001 -0.00015 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00025 0.00002 0.00025 -0.00014 -0.00007 0.00021 -0.00010 0.00009 0.00001 -0.00010 0.00011 -0.00001 0.00015 -0.00021 0.00006 0.00005 -0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00039 0.00016 0.00025 -0.00002 -0.00011 0.00013 0.00006 -0.00022 0.00016 0.00024 -0.00012 -0.00013 -0.00006 -0.00004 0.00010 -0.00017 -0.00009 -0.00004 0.00009 0.00003 -0.00004 0.00016 -0.00015 0.00006 -0.00007 -0.00064 -0.00019 -0.00051 -0.00006 0.00003 0.00016 -0.00011 0.00002 -0.00524 -0.00495 -0.00507 -0.00567 -0.00539 -0.00550 0.00015 0.00031 0.00059 0.00074 -0.00008 0.00009 -0.00024 -0.00007 -0.00013 -0.00008 -0.00029 -0.00024 0.00469 0.00519 0.00485 0.00536 0.00017 0.00004 0.00022 0.00009 -0.00036 -0.00037 -0.00091 -0.00093 -0.00011 0.00041 0.00061 0.00090 0.00063 0.00092 -0.00041 -0.00044 -0.00011 -0.00015 -0.00017 0.00014 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0.00027 -0.00464 -0.00512 -0.00483 -0.00530 -0.00017 -0.00005 -0.00020 -0.00008 0.00037 0.00039 0.00089 0.00091 0.00009 -0.00039 -0.00061 -0.00089 -0.00063 -0.00091 0.00042 0.00045 0.00013 0.00016 0.00016 -0.00018 0.00013 -0.00021 -0.00222 0.00094 -0.00219 0.00097 -0.00018 0.00014 0.00111 0.00091 0.00091 0.00425 0.00405 0.00405 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00021 0.00020 0.00021 0.00018 0.00017 0.00018 0.00000 -0.00002 0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00008 0.00003 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00019 0.00013 -0.00019 0.00013 -0.00000 0.00002 0.00005 0.00005 0.00004 0.00037 0.00036 0.00036 2.04596 2.63837 2.62951 2.83539 2.63115 2.56035 2.55878 2.57681 2.62834 2.04370 2.63022 2.71917 2.04624 2.63319 2.04649 2.66426 2.54036 2.69547 2.34856 3.30499 2.62706 2.72335 2.54030 2.45144 2.04279 1.90766 2.75941 2.05590 2.06462 2.06478 2.09947 2.10082 2.08289 2.08672 2.11266 2.08319 1.96480 1.96854 1.95571 1.86375 1.85048 1.85204 2.07229 2.11344 2.09744 2.11300 2.08558 2.08435 2.09067 2.08595 2.10657 2.09955 2.09302 2.09060 2.09188 2.00825 2.18238 1.98871 2.09733 2.19711 2.04314 2.14279 2.09716 2.01165 2.16773 2.10380 2.16660 2.10564 2.01092 2.07365 2.05823 2.17902 2.04586 1.88064 1.94309 1.94443 1.89510 1.89537 1.90390 0.03821 -3.14141 -3.10739 -0.00382 -3.13677 -0.00056 0.00883 -3.13815 -0.57977 -2.69029 1.50424 2.59920 0.48868 -1.59998 -0.00122 3.13380 3.10243 -0.04574 0.00130 3.11842 -3.13378 -0.01666 -3.13957 0.00366 0.02648 -3.11348 1.06928 -2.10966 -2.09637 1.00786 -0.00877 3.13820 3.13448 -0.00174 3.13943 0.00611 0.03917 -3.09415 -3.12922 -0.02720 3.13153 -0.02511 -0.01888 3.10766 0.00172 -3.13771 3.12781 -0.01162 0.01306 -3.13517 -3.13061 0.00435 0.00810 3.13620 -3.13122 -0.00313 -0.00118 -3.13646 3.13519 1.05894 -1.07062 -0.01981 -2.09606 2.05756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000483 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.593886e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 19 19 20 20 24 24 26 26 26 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 21 17 22 18 19 20 24 21 23 25 26 27 28 29 1.0827 1.3962 1.3915 1.5004 1.3923 1.3549 1.3541 1.3636 1.3909 1.0815 1.3919 1.4389 1.0828 1.3934 1.083 1.4099 1.3443 1.4264 1.2428 1.7489 1.3902 1.4411 1.3443 1.2972 1.081 1.0095 1.4602 1.0879 1.0925 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 20 19 19 21 15 19 19 25 24 24 24 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 24 24 24 26 26 26 26 26 26 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 21 21 17 22 22 18 19 19 20 24 24 21 23 23 20 25 26 26 27 28 29 28 29 29 120.2907 120.3682 119.3407 119.5592 121.0468 119.3586 112.5748 112.7888 112.0544 106.7847 106.0239 106.1145 118.733 121.0915 120.1744 121.0664 119.4947 119.4241 119.7862 119.5158 120.698 120.2954 119.9213 119.7826 119.8557 115.0646 125.0413 113.9444 120.1687 125.885 117.0631 122.7728 120.1584 115.2594 124.2018 120.5387 124.1372 120.6442 115.2176 118.811 117.928 124.8486 117.2189 107.7526 111.3303 111.4078 108.5811 108.5976 109.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 21 21 6 16 15 15 22 22 16 16 18 18 17 17 24 24 17 17 20 20 19 23 19 19 19 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 24 24 24 24 24 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 26 26 26 26 26 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 21 16 21 2 13 2 13 17 22 17 22 20 20 18 19 18 19 20 24 20 24 21 23 21 23 25 26 25 26 15 15 27 28 29 27 28 2.191 -179.9894 -178.0392 -0.2196 -179.7236 -0.0327 0.5068 -179.8023 -33.2304 -154.1535 86.1744 148.9129 27.9898 -91.6824 -0.0698 179.5545 177.7542 -2.6215 0.0752 178.6741 -179.5527 -0.9538 -179.8837 0.209 1.5164 -178.3909 61.2629 -120.8793 -120.115 57.7428 -0.5025 179.8062 179.5911 -0.1002 179.8753 0.3491 2.2455 -177.2808 -179.2903 -1.5595 179.4236 -1.4391 -1.0819 178.0553 0.0982 -179.7781 179.2096 -0.6667 0.7488 -179.6302 -179.37 0.251 0.4752 179.6837 -179.395 -0.1864 -0.0676 -179.7072 179.6303 60.6702 -61.3443 -1.156 -120.1161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0283440783 PCM SMD-Coulomb. 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9.621498 10.681549 8.284830 7.410349 8.054688 7.621655 9.428230 11.730797 10.353340 11.306776 10.044021 8.052239 6.005737 5.780233 4.484815 4.849214 3.336253 3.967377 5.264170 6.860577 3.671316 2.069927 2.257999 1.087935 0.000000 10.066082 9.020990 8.490461 9.526402 7.204291 6.395278 7.062999 6.728255 8.373917 10.473530 9.153401 10.306752 9.018399 6.992265 5.087221 5.198736 4.156002 5.050153 2.836800 2.923983 4.145421 6.383694 2.408326 2.118135 2.852686 1.092548 1.770526 0.000000 10.083109 9.037007 8.718367 9.928013 7.470667 6.410062 6.813362 6.240337 8.169038 10.889115 9.782839 10.622501 8.666796 7.458329 5.103967 5.200935 4.157330 5.038983 2.842092 2.936057 4.162193 6.374722 2.422118 2.119151 2.842599 1.092636 1.770781 1.779939 0.000000 C12H9ClF3N3O 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 0 0 0 0 0 0 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4859,-1.5282,-.955;3.432,-1.336,-.798;3.0226,-.2733,.0096;4.0519,.6322,.6195;1.6717,-.012,.2224;.728,-.8316,-.3877;1.1164,-1.896,-1.1961;.3641,-2.5197,-1.6625;2.4724,-2.1481,-1.3946;5.1999,-.0183,.9274;3.6207,1.2245,1.7582;4.407,1.6442,-.2225;2.7795,-2.977,-2.0202;1.3538,.8066,.8535;-.6722,-.5942,-.156;-1.2481,.6349,-.5373;-2.6422,.7342,-.252;-3.4368,2.2328,-.6779;-3.3686,-.303,.3216;-2.613,-1.495,.6136;-1.3425,-1.6253,.3867;-.5512,1.5101,-1.0784;-3.0929,-2.3571,1.0552;-4.6826,-.2423,.5987;-5.1753,.6084,.3693;-5.4606,-1.3248,1.1946;-6.4857,-.9765,1.3019;-5.0784,-1.5915,2.1828;-5.4593,-2.2136,.5591; 0.6516331 0.1434608 0.1307275 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 6.67D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 -3.68577288e+00 -3.11474026e+00 6.89408891e-01 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 1 6 6 6 6 6 6 1 6 9 9 9 1 1 7 6 6 17 6 6 7 8 1 7 1 6 1 1 1 0.001323569 -0.000526619 0.001419773 0.005620876 0.001837768 -0.001754753 -0.000982177 -0.000078033 -0.001143576 -0.011727560 0.001295488 -0.010308622 -0.001152827 -0.003857075 0.004640622 0.004791893 0.001585460 -0.000674590 -0.002836606 0.002064800 -0.004269781 -0.001164430 -0.000212665 0.000234191 0.000945483 0.002415956 -0.003990216 0.014002302 -0.005197331 -0.006721033 -0.003767765 -0.011119132 0.010594274 0.005278195 0.013581896 0.010072334 0.000395726 0.000697007 -0.001123596 0.000138144 0.000644291 0.000784792 0.005009344 0.001261312 0.002469026 -0.011785539 -0.005647598 -0.003754690 0.004874379 0.000506208 -0.001482781 -0.006813539 0.003227202 0.011378970 0.004449703 -0.000900563 -0.004850804 -0.011287440 -0.003342060 -0.001475587 0.006051700 -0.004663787 -0.014315671 0.012150836 0.010392049 0.014450283 -0.000813763 -0.000368699 0.000119973 -0.006275454 -0.000498003 0.003907763 -0.001039863 0.000410190 0.001479542 -0.005616409 -0.003249228 -0.004892580 -0.002024770 -0.000266793 0.000753971 0.001440149 -0.001526115 -0.000237512 0.000815842 0.001534077 -0.001309724 0.014450283 0.005596813 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1462.24493962580 -1462.24515845623 -0.000218830428 -1462.24515662109 0.000001835140 -1462.24516144630 -0.000004825215 -1462.24516146286 -0.000000016564 -1462.24516152249 -0.000000059630 -1462.24516152374 -0.000000001244 -1462.24516152383 -0.000000000087 -1462.24516152396 -0.000000000133 -1462.24516152408 -0.000000000122 -1462.24516152389 0.000000000191 -1462.24516152 11 1.457471341377e+03 -6.759989501725e+03 2.182570596564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30120.600S Wed Feb 8 14:22:12 2023 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 29 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.181646 0.180884 -0.685019 0.823829 0.072759 -1.302040 0.688676 0.178372 -0.384887 -0.114342 -0.147532 -0.085079 0.176817 0.185300 0.452484 -1.440072 1.892262 0.246572 -1.091308 0.140339 -0.084257 -0.436354 0.193767 -0.187725 0.314708 -0.302966 0.177334 0.176668 0.179163 -0.00000 -101.57035 -24.72356 -24.72299 -24.71899 -19.10345 -14.41444 -14.38046 -14.35618 -10.43958 -10.29809 -10.25991 -10.24346 -10.23724 -10.22929 -10.21433 -10.20190 -10.20183 -10.19761 -10.19610 -10.19179 -9.48471 -7.24926 -7.23959 -7.23924 -1.32680 -1.24102 -1.23583 -1.08227 -1.02927 -0.97210 -0.90312 -0.88488 -0.86450 -0.80137 -0.79357 -0.77037 -0.72297 -0.71471 -0.68230 -0.65795 -0.64366 -0.63106 -0.60581 -0.60197 -0.59206 -0.57299 -0.53931 -0.52925 -0.51386 -0.50260 -0.48546 -0.48417 -0.47678 -0.46875 -0.46686 -0.45516 -0.44909 -0.44731 -0.44413 -0.43737 -0.43167 -0.42550 -0.42190 -0.40079 -0.39890 -0.39112 -0.38455 -0.37918 -0.37117 -0.33482 -0.33386 -0.33248 -0.29325 -0.28329 -0.27709 -0.25439 -0.23394 -0.06893 -0.04658 -0.03287 -0.00988 -0.00434 0.00692 0.01321 0.02541 0.02764 0.03090 0.03905 0.04372 0.04674 0.04907 0.05334 0.05644 0.06055 0.06906 0.07620 0.07745 0.07788 0.08527 0.09036 0.09275 0.09442 0.10856 0.10936 0.11069 0.11142 0.11508 0.11578 0.12277 0.12454 0.12708 0.13613 0.13857 0.14461 0.14877 0.15438 0.15709 0.16059 0.16228 0.16443 0.17211 0.17354 0.17404 0.17768 0.18268 0.19085 0.19294 0.19561 0.19966 0.20144 0.20375 0.20621 0.21025 0.21799 0.22136 0.22346 0.22479 0.22761 0.23094 0.23416 0.23758 0.24212 0.24964 0.25131 0.25307 0.25618 0.25719 0.25812 0.26601 0.26959 0.27193 0.27507 0.27985 0.28129 0.28689 0.29023 0.29135 0.29510 0.30243 0.30774 0.30982 0.31983 0.32286 0.32396 0.33141 0.33818 0.34553 0.34766 0.35416 0.35617 0.36190 0.36788 0.37050 0.37342 0.38395 0.38593 0.39170 0.40127 0.40278 0.40985 0.41431 0.42589 0.43396 0.44092 0.44548 0.44883 0.45381 0.46421 0.46914 0.47411 0.47768 0.49363 0.49731 0.50921 0.51951 0.52999 0.54728 0.55975 0.56658 0.57597 0.58394 0.58781 0.59833 0.60225 0.60550 0.61484 0.61926 0.62597 0.63321 0.63823 0.63946 0.65467 0.65589 0.66193 0.66621 0.67219 0.67762 0.68259 0.68536 0.69996 0.70647 0.71404 0.72196 0.72910 0.73312 0.75183 0.75463 0.75816 0.76723 0.77503 0.78774 0.81023 0.82852 0.83605 0.84272 0.84409 0.84498 0.86115 0.86661 0.87178 0.88013 0.88274 0.88743 0.90224 0.90494 0.91928 0.92365 0.93242 0.93853 0.95183 0.95497 0.96803 0.96896 0.98794 1.00136 1.00702 1.01567 1.03630 1.03843 1.03973 1.05491 1.06673 1.07295 1.07564 1.08675 1.09759 1.10956 1.13013 1.13978 1.16933 1.18386 1.20745 1.21092 1.22454 1.24928 1.25663 1.28159 1.28431 1.30552 1.31538 1.32869 1.33511 1.33977 1.36300 1.37345 1.40074 1.40691 1.41635 1.42216 1.43802 1.44553 1.45397 1.46651 1.47183 1.47799 1.48235 1.49304 1.50558 1.51497 1.52234 1.52902 1.54602 1.54949 1.55385 1.56286 1.57814 1.58315 1.59375 1.60798 1.61146 1.62512 1.64462 1.66197 1.66423 1.68183 1.68706 1.70705 1.71616 1.72809 1.74357 1.74785 1.76519 1.76757 1.78323 1.79234 1.79360 1.82006 1.84417 1.84528 1.85797 1.88232 1.91196 1.91944 1.92576 1.93968 1.94523 1.94844 1.96666 1.97347 1.97909 1.99827 2.00679 2.01261 2.03131 2.05692 2.06904 2.07549 2.09555 2.10031 2.10803 2.12238 2.13213 2.14440 2.16406 2.17589 2.21509 2.25386 2.25934 2.27156 2.31063 2.31746 2.33764 2.34876 2.39145 2.40012 2.40629 2.42550 2.44237 2.45088 2.47843 2.49691 2.52887 2.53786 2.55870 2.56222 2.56979 2.60016 2.62966 2.64148 2.65484 2.67540 2.68624 2.70353 2.70576 2.71766 2.73407 2.74043 2.75500 2.77736 2.78208 2.78704 2.79972 2.82216 2.83467 2.84755 2.85717 2.87012 2.87124 2.88109 2.90927 2.91345 2.92057 2.94161 2.95729 2.96281 2.98382 2.99602 3.01197 3.04205 3.07931 3.09110 3.11973 3.16516 3.18503 3.20567 3.26795 3.32171 3.33676 3.35410 3.37243 3.39412 3.42745 3.48997 3.50985 3.52956 3.56281 3.61346 3.63977 3.69182 3.70997 3.74138 3.74794 3.74958 3.75624 3.76188 3.76520 3.77442 3.78161 3.81564 3.84695 3.87006 3.90586 3.90851 3.91724 3.93206 3.95317 4.01189 4.02166 4.03773 4.09876 4.14133 4.15217 4.15987 4.18368 4.20114 4.36983 4.57611 4.69173 4.81490 4.84283 4.90126 4.92487 4.99508 5.07516 5.09039 5.25624 5.50165 5.80504 6.31804 6.34241 6.36213 6.38376 6.39007 6.40113 6.46026 6.71855 6.72877 9.79167 23.49636 23.62170 23.67868 23.90440 23.93747 23.94308 23.95197 23.98528 24.00759 24.06346 24.08193 24.17742 25.83517 26.23655 26.68189 35.53242 35.58545 35.65191 50.04273 66.74914 66.76185 66.81058 215.78770 1-A. 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 29 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.184504 0.031021 -0.668209 0.802795 0.201969 -1.210465 0.602515 0.180769 -0.413692 -0.132570 -0.138722 -0.096726 0.180541 0.190212 0.462339 -1.134119 1.846181 0.257496 -1.231885 0.036154 -0.058445 -0.445466 0.198482 -0.208169 0.322199 -0.297990 0.179256 0.179814 0.180209 -0.00000 -3.63237033e+00 -3.18418368e+00 8.80556967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2326 -8.0934 2.2382 12.4801 -81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867 27.2506 -14.1150 -13.1356 2.1249 -17.4761 8.7867 -265.6897 -5.7869 17.9563 7.5060 -74.5484 28.0822 7.9314 -11.7730 1.4795 20.8315 -6374.5373 -1440.1083 -632.1277 79.0058 -349.1587 59.6997 51.6508 32.6222 16.4229 -1410.1158 -1350.8005 -324.6212 -18.5761 -37.4455 20.2631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1462.2451615 5.703E-9 5.205E-6 18.4968982,-9.2699592,-9.226939,14.9803964,0.9528028,-6.3290728 C01 [X(C12H9Cl1F3N3O1)] -3.5267507 -1.4059582 -3.1134918 0.000001461 0.000003468 0.000009942 -0.000000485 0.000000123 0.000008601 0.000002115 0.000003883 0.000008454 -0.000000350 -0.000011539 0.000006778 -0.000002681 -0.000000017 0.000000664 -0.000004193 -0.000001249 0.000004550 0.000004206 0.000002716 0.000004611 0.000003613 0.000003395 0.000002848 0.000002192 0.000003120 0.000007356 -0.000002058 -0.000000867 0.000007799 -0.000001490 0.000006291 0.000002438 -0.000005806 0.000002628 0.000014259 0.000003878 0.000004514 0.000008465 -0.000002795 -0.000001408 0.000002995 0.000002216 -0.000000288 -0.000003269 0.000002684 0.000001171 0.000004004 -0.000007565 -0.000002265 -0.000001966 -0.000003903 -0.000005875 -0.000007500 0.000001039 -0.000000026 -0.000005460 0.000004238 0.000000904 -0.000005510 0.000001373 0.000002106 0.000000637 -0.000006878 -0.000005605 -0.000003357 0.000004370 0.000001312 -0.000005763 -0.000003672 0.000002967 -0.000011364 -0.000000762 -0.000007306 -0.000006476 0.000004217 0.000000191 -0.000008128 0.000000461 -0.000000546 -0.000014150 0.000001161 -0.000001511 -0.000011207 0.000003414 -0.000000287 -0.000010253 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3317,1.1221,-1.6903;3.2868,.9188,-1.4924;2.9129,.1927,-.36;3.9649,-.2625,.6082;1.574,-.078,-.0904;.6062,.3909,-.9724;.9592,1.1164,-2.1066;.1886,1.4731,-2.7784;2.3039,1.3739,-2.3658;5.1385,-.559,-.0004;3.596,-1.3639,1.304;4.2535,.693,1.5372;2.5836,1.9352,-3.2487;1.284,-.6464,.7828;-.7803,.0961,-.725;-1.3956,.5567,.4569;-2.7708,.1958,.5721;-3.6109,.7128,2.0163;-3.4462,-.5186,-.4108;-2.6576,-.8757,-1.563;-1.4016,-.5834,-1.7044;-.7454,1.2214,1.2815;-3.0973,-1.4268,-2.3824;-4.7415,-.8699,-.3342;-5.2592,-.5914,.4865;-5.4663,-1.6141,-1.3604;-6.4876,-1.7512,-1.0116;-5.0206,-2.5975,-1.5276;-5.4915,-1.0677,-2.3063; Gaussian 16 GINC-FUENLABRADA MLEIFERM Optimization CONF3 water EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3317,1.1221,-1.6903;3.2868,.9188,-1.4924;2.9129,.1927,-.36;3.9649,-.2625,.6082;1.574,-.078,-.0904;.6062,.3909,-.9724;.9592,1.1164,-2.1066;.1886,1.4731,-2.7784;2.3039,1.3739,-2.3658;5.1385,-.559,-.0004;3.596,-1.3639,1.304;4.2535,.693,1.5372;2.5836,1.9352,-3.2487;1.284,-.6464,.7828;-.7803,.0961,-.725;-1.3956,.5567,.4569;-2.7708,.1958,.5721;-3.6109,.7128,2.0163;-3.4462,-.5186,-.4108;-2.6576,-.8757,-1.563;-1.4016,-.5834,-1.7044;-.7454,1.2214,1.2815;-3.0973,-1.4268,-2.3824;-4.7415,-.8699,-.3342;-5.2592,-.5914,.4865;-5.4663,-1.6141,-1.3604;-6.4876,-1.7512,-1.0116;-5.0206,-2.5975,-1.5276;-5.4915,-1.0677,-2.3063; Optimization CONF3 water Redundant internal coordinates found in file. (old form). 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 19 19 20 20 24 24 26 26 26 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 21 17 22 18 19 20 24 21 23 25 26 27 28 29 1.0827 1.3962 1.3915 1.5004 1.3923 1.3549 1.3541 1.3636 1.3909 1.0815 1.3919 1.4389 1.0828 1.3934 1.083 1.4099 1.3443 1.4264 1.2428 1.7489 1.3902 1.4411 1.3443 1.2972 1.081 1.0095 1.4602 1.0879 1.0925 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 20 19 19 21 15 19 19 25 24 24 24 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 24 24 24 26 26 26 26 26 26 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 21 21 17 22 22 18 19 19 20 24 24 21 23 23 20 25 26 26 27 28 29 28 29 29 120.2907 120.3682 119.3407 119.5592 121.0468 119.3586 112.5748 112.7888 112.0544 106.7847 106.0239 106.1145 118.733 121.0915 120.1744 121.0664 119.4947 119.4241 119.7862 119.5158 120.698 120.2954 119.9213 119.7826 119.8557 115.0646 125.0413 113.9444 120.1687 125.885 117.0631 122.7728 120.1584 115.2594 124.2018 120.5387 124.1372 120.6442 115.2176 118.811 117.928 124.8486 117.2189 107.7526 111.3303 111.4078 108.5811 108.5976 109.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 21 21 6 16 15 15 22 22 16 16 18 18 17 17 24 24 17 17 20 20 19 23 19 19 19 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 24 24 24 24 24 24 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 26 26 26 26 26 26 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 21 16 21 2 13 2 13 17 22 17 22 20 20 18 19 18 19 20 24 20 24 21 23 21 23 25 26 25 26 15 15 27 28 29 27 28 29 2.191 -179.9894 -178.0392 -0.2196 -179.7236 -0.0327 0.5068 -179.8023 -33.2304 -154.1535 86.1744 148.9129 27.9898 -91.6824 -0.0698 179.5545 177.7542 -2.6215 0.0752 178.6741 -179.5527 -0.9538 -179.8837 0.209 1.5164 -178.3909 61.2629 -120.8793 -120.115 57.7428 -0.5025 179.8062 179.5911 -0.1002 179.8753 0.3491 2.2455 -177.2808 -179.2903 -1.5595 179.4236 -1.4391 -1.0819 178.0553 0.0982 -179.7781 179.2096 -0.6667 0.7488 -179.6302 -179.37 0.251 0.4752 179.6837 -179.395 -0.1864 -0.0676 -179.7072 179.6303 60.6702 -61.3443 -1.156 -120.1161 117.8694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00071 0.00073 0.00275 0.00289 0.00869 0.01026 0.01117 0.01386 0.01501 0.01744 0.01794 0.01979 0.01998 0.02209 0.02376 0.02406 0.02629 0.02801 0.02886 0.02917 0.03419 0.04868 0.06093 0.06116 0.11012 0.11061 0.11800 0.11949 0.12218 0.12432 0.12489 0.12830 0.13045 0.15583 0.17091 0.17447 0.17984 0.18289 0.18556 0.19133 0.19574 0.20159 0.21253 0.21636 0.22326 0.22607 0.23370 0.23519 0.23976 0.25673 0.26422 0.26973 0.29376 0.31100 0.31767 0.32935 0.33197 0.33215 0.34716 0.34912 0.35948 0.36072 0.36218 0.36319 0.36428 0.36577 0.37567 0.38412 0.39769 0.40294 0.42899 0.44002 0.46014 0.46879 0.47026 0.48352 0.50002 0.51094 0.55428 0.58922 0.67887 Angle between quadratic step and forces= 76.13 degrees. 1 2 0.00046518 0.00000039 0.00000024 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.04596 2.63838 2.62951 2.83540 2.63114 2.56036 2.55880 2.57679 2.62834 2.04369 2.63022 2.71918 2.04624 2.63320 2.04649 2.66426 2.54036 2.69547 2.34856 3.30499 2.62707 2.72335 2.54030 2.45144 2.04280 1.90766 2.75941 2.05590 2.06462 2.06478 2.09947 2.10082 2.08289 2.08670 2.11266 2.08320 1.96480 1.96854 1.95572 1.86375 1.85047 1.85205 2.07228 2.11345 2.09744 2.11301 2.08558 2.08434 2.09066 2.08594 2.10658 2.09955 2.09302 2.09060 2.09188 2.00826 2.18238 1.98871 2.09734 2.19711 2.04314 2.14279 2.09716 2.01166 2.16773 2.10380 2.16660 2.10564 2.01093 2.07364 2.05823 2.17902 2.04586 1.88064 1.94308 1.94443 1.89510 1.89539 1.90390 0.03824 -3.14141 -3.10737 -0.00383 -3.13677 -0.00057 0.00885 -3.13814 -0.57998 -2.69049 1.50403 2.59902 0.48851 -1.60016 -0.00122 3.13382 3.10240 -0.04575 0.00131 3.11845 -3.13379 -0.01665 -3.13956 0.00365 0.02647 -3.11351 1.06924 -2.10974 -2.09640 1.00780 -0.00877 3.13821 3.13446 -0.00175 3.13942 0.00609 0.03919 -3.09413 -3.12921 -0.02722 3.13153 -0.02512 -0.01888 3.10765 0.00171 -3.13772 3.12780 -0.01164 0.01307 -3.13514 -3.13060 0.00438 0.00829 3.13607 -3.13103 -0.00325 -0.00118 -3.13648 3.13514 1.05889 -1.07066 -0.02018 -2.09642 2.05721 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00005 0.00004 -0.00005 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00054 -0.00056 -0.00056 -0.00057 -0.00059 -0.00059 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00008 0.00000 -0.00009 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00011 0.00010 0.00002 0.00001 -0.00008 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00014 0.00004 0.00014 -0.00001 -0.00004 -0.00010 -0.00014 -0.00141 0.00105 -0.00130 0.00115 -0.00002 0.00002 0.00010 0.00002 0.00001 0.00254 0.00246 0.00245 2.04596 2.63838 2.62950 2.83540 2.63114 2.56037 2.55876 2.57681 2.62834 2.04369 2.63022 2.71917 2.04624 2.63320 2.04649 2.66426 2.54035 2.69548 2.34855 3.30498 2.62706 2.72335 2.54030 2.45144 2.04279 1.90765 2.75941 2.05590 2.06464 2.06476 2.09947 2.10082 2.08289 2.08668 2.11266 2.08323 1.96479 1.96856 1.95570 1.86375 1.85047 1.85205 2.07229 2.11344 2.09743 2.11300 2.08557 2.08436 2.09067 2.08595 2.10657 2.09955 2.09302 2.09060 2.09188 2.00826 2.18238 1.98871 2.09734 2.19711 2.04314 2.14279 2.09716 2.01166 2.16773 2.10380 2.16660 2.10564 2.01092 2.07365 2.05824 2.17903 2.04587 1.88064 1.94314 1.94438 1.89513 1.89534 1.90390 0.03822 -3.14140 -3.10738 -0.00380 -3.13676 -0.00056 0.00883 -3.13815 -0.58052 -2.69104 1.50347 2.59844 0.48792 -1.60075 -0.00125 3.13380 3.10240 -0.04573 0.00132 3.11845 -3.13379 -0.01666 -3.13957 0.00365 0.02647 -3.11349 1.06916 -2.10974 -2.09649 1.00779 -0.00878 3.13821 3.13446 -0.00175 3.13953 0.00619 0.03921 -3.09412 -3.12928 -0.02721 3.13149 -0.02516 -0.01892 3.10762 0.00175 -3.13758 3.12784 -0.01149 0.01306 -3.13518 -3.13070 0.00424 0.00689 3.13712 -3.13233 -0.00210 -0.00120 -3.13647 3.13524 1.05892 -1.07064 -0.01763 -2.09396 2.05966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.002344 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.065423e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 522 A 502 A 502 809 522 77 77 1657.7199335516 29 29 29 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0283676851 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.082675 0.000000 2.155537 1.396170 0.000000 2.708217 2.503487 1.500427 0.000000 3.406570 2.427556 1.392339 2.497669 0.000000 3.863786 2.781120 2.394785 3.769058 1.390857 0.000000 3.398047 2.415378 2.778583 4.278459 2.422741 1.391852 0.000000 4.297978 3.400065 3.861350 5.361139 3.398664 2.146425 1.082825 0.000000 2.152125 1.391475 2.406114 3.779056 2.796153 2.406216 1.393427 2.157479 0.000000 2.516510 2.799758 2.376513 1.354885 3.597960 4.731687 4.970867 6.029017 4.167323 0.000000 3.960715 3.622997 2.378788 1.354059 2.772422 4.147317 4.973592 6.027059 4.757404 2.174573 0.000000 3.256808 3.188061 2.376358 1.363577 3.228501 4.437584 4.930390 5.979682 4.415650 2.171408 2.172042 0.000000 2.479021 2.147631 3.389589 4.649003 3.879106 3.387677 2.147913 2.484156 1.082957 4.827041 5.712834 5.218824 0.000000 4.304884 3.411392 2.159489 2.713876 1.081476 2.148529 3.400212 4.286538 3.877577 3.934252 2.476237 3.343872 4.960517 0.000000 5.302485 4.219833 3.712409 4.941919 2.444523 1.438927 2.444498 2.655397 3.719822 5.998870 5.039874 5.550935 4.589885 2.661956 0.000000 6.142681 5.084943 4.400386 5.424869 3.085626 2.465375 3.525686 3.717112 4.724659 6.644489 5.415026 5.753145 5.609512 2.955354 1.409865 0.000000 7.511439 6.440487 5.759632 6.751376 4.403545 3.718608 4.683594 4.649202 5.980956 7.965873 6.595803 7.107744 6.803956 4.146722 2.377943 1.426380 0.000000 8.774434 7.741571 6.962553 7.767006 5.652112 5.178822 6.168239 6.164645 7.390843 9.068448 7.533862 7.879020 8.221084 5.227721 3.988400 2.713538 1.748928 0.000000 8.051348 6.969190 6.398940 7.485191 5.049669 4.191042 4.995669 4.773256 6.361391 8.594612 7.297079 8.034202 7.101666 4.880124 2.753866 2.472635 1.390183 2.726595 0.000000 7.270260 6.209746 5.798141 6.996207 4.550940 3.550402 4.164730 3.885167 5.506481 7.957448 6.896739 7.735308 6.181659 4.592488 2.273945 2.779200 2.391502 4.030270 1.441134 0.000000 5.981595 4.927788 4.585260 5.852387 3.422704 2.348742 2.936778 2.812747 4.242578 6.758519 5.885215 6.642128 4.960905 3.660942 1.344300 2.443619 2.768465 4.517171 2.420322 1.297246 0.000000 5.883733 4.903580 4.139584 4.984211 2.991675 2.756233 3.794205 4.173505 4.756499 6.279652 5.052951 5.033300 5.666954 2.802896 2.300740 1.242807 2.378511 3.001587 3.631210 4.018067 3.550160 0.000000 7.884529 6.859399 6.544871 7.757198 5.375312 4.359860 4.795770 4.400394 6.084205 8.617204 7.641599 8.596029 6.657854 5.461052 3.230320 3.858941 3.386475 4.918312 2.198530 1.081001 2.011555 5.095904 0.000000 9.387719 8.306310 7.727816 8.778262 6.369604 5.531286 6.291665 5.980758 7.668101 9.890523 8.511223 9.319596 8.367825 6.132193 4.095997 3.722306 2.416730 3.050884 1.344268 2.419226 3.621382 4.790871 2.684856 0.000000 9.982903 8.901152 8.253100 9.230712 6.876651 6.123409 6.950461 6.678266 8.318520 10.409121 8.926291 9.656332 9.046792 6.550088 4.690499 4.030575 2.611285 2.599597 2.024174 3.324056 4.436310 4.928685 3.688061 1.009489 0.000000 10.178201 9.113191 8.629944 9.728797 7.316993 6.406732 7.021380 6.596909 8.385412 10.743603 9.449160 10.401619 8.998043 7.148137 5.028663 4.958320 3.778322 4.500973 2.486474 2.911237 4.207418 6.107871 2.586811 1.460217 2.121263 0.000000 11.214902 10.143984 9.621498 10.681549 8.284830 7.410349 8.054688 7.621655 9.428230 11.730797 10.353340 11.306776 10.044021 8.052239 6.005737 5.780233 4.484815 4.849214 3.336253 3.967377 5.264170 6.860577 3.671316 2.069927 2.257999 1.087935 0.000000 10.066082 9.020990 8.490461 9.526402 7.204291 6.395278 7.062999 6.728255 8.373917 10.473530 9.153401 10.306752 9.018399 6.992265 5.087221 5.198736 4.156002 5.050153 2.836800 2.923983 4.145421 6.383694 2.408326 2.118135 2.852686 1.092548 1.770526 0.000000 10.083109 9.037007 8.718367 9.928013 7.470667 6.410062 6.813362 6.240337 8.169038 10.889115 9.782839 10.622501 8.666796 7.458329 5.103967 5.200935 4.157330 5.038983 2.842092 2.936057 4.162193 6.374722 2.422118 2.119151 2.842599 1.092636 1.770781 1.779939 0.000000 C12H9ClF3N3O 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 0 0 0 0 0 0 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4859,-1.5282,-.955;3.432,-1.336,-.798;3.0226,-.2733,.0096;4.0519,.6322,.6195;1.6717,-.012,.2224;.728,-.8316,-.3877;1.1164,-1.896,-1.1961;.3641,-2.5197,-1.6625;2.4724,-2.1481,-1.3946;5.1999,-.0183,.9274;3.6207,1.2245,1.7582;4.407,1.6442,-.2225;2.7795,-2.977,-2.0202;1.3538,.8066,.8535;-.6722,-.5942,-.156;-1.2481,.6349,-.5373;-2.6422,.7342,-.252;-3.4368,2.2328,-.6779;-3.3686,-.303,.3216;-2.613,-1.495,.6136;-1.3425,-1.6253,.3867;-.5512,1.5101,-1.0784;-3.0929,-2.3571,1.0552;-4.6826,-.2423,.5987;-5.1753,.6084,.3693;-5.4606,-1.3248,1.1946;-6.4857,-.9765,1.3019;-5.0784,-1.5915,2.1828;-5.4593,-2.2136,.5591; 0.6516331 0.1434608 0.1307275 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 6.67D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24516152404 -1462.24516152382 0.000000000218 -1462.24516152 2 1.457471341491e+03 -6.759989502025e+03 2.182570596751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8993 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8041517166. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 126253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.63D-14 1.11D-09 XBig12= 3.06D+02 8.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.63D-14 1.11D-09 XBig12= 5.26D+01 9.33D-01. 87 vectors produced by pass 2 Test12= 3.63D-14 1.11D-09 XBig12= 5.15D-01 8.64D-02. 87 vectors produced by pass 3 Test12= 3.63D-14 1.11D-09 XBig12= 2.09D-03 3.59D-03. 87 vectors produced by pass 4 Test12= 3.63D-14 1.11D-09 XBig12= 7.10D-06 3.12D-04. 84 vectors produced by pass 5 Test12= 3.63D-14 1.11D-09 XBig12= 1.43D-08 1.26D-05. 44 vectors produced by pass 6 Test12= 3.63D-14 1.11D-09 XBig12= 2.46D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 3.63D-14 1.11D-09 XBig12= 3.61D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 566 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.505 7.316 261.333 -33.231 -3.587 188.850 364.709 9.035 288.257 -33.514 -3.497 205.911 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15085.900S Wed Feb 8 14:53:55 2023 -101.57035 -24.72356 -24.72299 -24.71899 -19.10345 -14.41444 -14.38046 -14.35618 -10.43958 -10.29809 -10.25991 -10.24346 -10.23724 -10.22929 -10.21433 -10.20190 -10.20183 -10.19761 -10.19610 -10.19179 -9.48471 -7.24926 -7.23959 -7.23924 -1.32680 -1.24102 -1.23583 -1.08227 -1.02927 -0.97210 -0.90312 -0.88488 -0.86450 -0.80137 -0.79357 -0.77037 -0.72297 -0.71471 -0.68230 -0.65795 -0.64366 -0.63106 -0.60581 -0.60197 -0.59206 -0.57299 -0.53931 -0.52925 -0.51386 -0.50260 -0.48546 -0.48417 -0.47678 -0.46875 -0.46686 -0.45516 -0.44909 -0.44731 -0.44413 -0.43737 -0.43167 -0.42550 -0.42190 -0.40079 -0.39890 -0.39112 -0.38455 -0.37918 -0.37117 -0.33482 -0.33386 -0.33248 -0.29325 -0.28329 -0.27709 -0.25439 -0.23394 -0.06893 -0.04658 -0.03287 -0.00988 -0.00434 0.00692 0.01321 0.02541 0.02764 0.03090 0.03905 0.04372 0.04674 0.04907 0.05334 0.05644 0.06055 0.06906 0.07620 0.07745 0.07788 0.08527 0.09036 0.09275 0.09442 0.10856 0.10936 0.11069 0.11142 0.11508 0.11578 0.12277 0.12454 0.12708 0.13613 0.13857 0.14461 0.14877 0.15438 0.15709 0.16059 0.16228 0.16443 0.17211 0.17354 0.17404 0.17768 0.18268 0.19085 0.19294 0.19561 0.19966 0.20144 0.20375 0.20621 0.21025 0.21799 0.22136 0.22346 0.22479 0.22761 0.23094 0.23416 0.23758 0.24212 0.24964 0.25131 0.25307 0.25618 0.25719 0.25812 0.26601 0.26959 0.27193 0.27507 0.27985 0.28129 0.28689 0.29023 0.29135 0.29510 0.30243 0.30774 0.30982 0.31983 0.32286 0.32396 0.33141 0.33818 0.34553 0.34766 0.35416 0.35617 0.36190 0.36788 0.37050 0.37342 0.38395 0.38593 0.39170 0.40127 0.40278 0.40985 0.41431 0.42589 0.43396 0.44092 0.44548 0.44883 0.45381 0.46421 0.46914 0.47411 0.47768 0.49363 0.49731 0.50921 0.51951 0.52999 0.54728 0.55975 0.56658 0.57597 0.58394 0.58781 0.59833 0.60225 0.60550 0.61484 0.61926 0.62597 0.63321 0.63823 0.63946 0.65467 0.65589 0.66193 0.66621 0.67219 0.67762 0.68259 0.68536 0.69996 0.70647 0.71404 0.72196 0.72910 0.73312 0.75183 0.75463 0.75816 0.76723 0.77503 0.78774 0.81023 0.82852 0.83605 0.84272 0.84409 0.84498 0.86115 0.86661 0.87178 0.88013 0.88274 0.88743 0.90224 0.90494 0.91928 0.92365 0.93242 0.93853 0.95183 0.95497 0.96803 0.96896 0.98794 1.00136 1.00702 1.01567 1.03630 1.03843 1.03973 1.05491 1.06673 1.07295 1.07564 1.08675 1.09759 1.10956 1.13013 1.13978 1.16933 1.18386 1.20745 1.21092 1.22454 1.24928 1.25663 1.28159 1.28431 1.30552 1.31538 1.32869 1.33511 1.33977 1.36300 1.37345 1.40074 1.40691 1.41635 1.42216 1.43802 1.44553 1.45397 1.46651 1.47183 1.47799 1.48235 1.49304 1.50558 1.51497 1.52234 1.52902 1.54602 1.54949 1.55385 1.56286 1.57814 1.58315 1.59375 1.60798 1.61146 1.62512 1.64462 1.66197 1.66423 1.68183 1.68706 1.70705 1.71616 1.72809 1.74357 1.74785 1.76519 1.76757 1.78323 1.79234 1.79360 1.82006 1.84417 1.84528 1.85797 1.88232 1.91196 1.91944 1.92576 1.93968 1.94523 1.94844 1.96666 1.97347 1.97909 1.99827 2.00679 2.01261 2.03131 2.05692 2.06904 2.07549 2.09555 2.10031 2.10803 2.12238 2.13213 2.14440 2.16406 2.17589 2.21509 2.25386 2.25934 2.27156 2.31063 2.31746 2.33764 2.34876 2.39145 2.40012 2.40629 2.42550 2.44237 2.45088 2.47843 2.49691 2.52887 2.53786 2.55870 2.56222 2.56979 2.60016 2.62966 2.64148 2.65484 2.67540 2.68624 2.70353 2.70576 2.71766 2.73407 2.74043 2.75500 2.77736 2.78208 2.78704 2.79972 2.82216 2.83467 2.84755 2.85717 2.87012 2.87124 2.88109 2.90927 2.91345 2.92057 2.94161 2.95729 2.96281 2.98382 2.99602 3.01197 3.04205 3.07931 3.09110 3.11973 3.16516 3.18503 3.20567 3.26795 3.32171 3.33676 3.35410 3.37243 3.39412 3.42745 3.48997 3.50985 3.52956 3.56281 3.61346 3.63977 3.69182 3.70997 3.74138 3.74794 3.74958 3.75624 3.76188 3.76520 3.77442 3.78161 3.81564 3.84695 3.87006 3.90586 3.90851 3.91724 3.93206 3.95317 4.01189 4.02166 4.03773 4.09876 4.14133 4.15217 4.15987 4.18368 4.20114 4.36983 4.57611 4.69173 4.81490 4.84283 4.90126 4.92487 4.99508 5.07516 5.09039 5.25624 5.50165 5.80504 6.31804 6.34241 6.36213 6.38376 6.39007 6.40113 6.46026 6.71855 6.72877 9.79167 23.49636 23.62170 23.67868 23.90440 23.93747 23.94308 23.95197 23.98528 24.00759 24.06346 24.08193 24.17742 25.83517 26.23655 26.68189 35.53242 35.58545 35.65191 50.04273 66.74914 66.76185 66.81058 215.78770 1-A. 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 29 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.184504 0.031021 -0.668209 0.802795 0.201969 -1.210465 0.602515 0.180769 -0.413692 -0.132570 -0.138722 -0.096726 0.180541 0.190212 0.462339 -1.134119 1.846181 0.257496 -1.231885 0.036154 -0.058445 -0.445466 0.198482 -0.208169 0.322199 -0.297990 0.179256 0.179814 0.180209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 19 20 21 22 24 26 C C C C C C C F F F N C C Cl C C N O N C 0.215526 -0.668209 0.802795 0.392182 -1.210465 0.783284 -0.233151 -0.132570 -0.138722 -0.096726 0.462339 -1.134119 1.846181 0.257496 -1.231885 0.234636 -0.058445 -0.445466 0.114030 0.241289 -0.00000 -3.63237036e+00 -3.18418367e+00 8.80557008e-01 3.53504745e+02 7.31600843e+00 2.61333154e+02 -3.32310221e+01 -3.58733765e+00 1.88850311e+02 -11.2011 -9.2933 -6.9565 0.0004 0.0010 0.0016 17.8665 22.1649 31.1382 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2479 21.1947 30.9022 64.3567 69.8088 108.8140 124.1584 132.6617 179.7556 195.8623 214.6637 236.4676 247.6540 271.6583 299.6473 338.5574 343.5146 376.3165 381.8734 389.2797 422.1819 456.0913 463.6163 519.3325 543.7996 572.0242 587.3534 614.2683 657.9344 662.4732 682.0429 689.6145 710.6118 729.5492 753.6225 792.8361 819.7203 853.6115 883.7550 927.0848 946.1927 999.3611 1011.1309 1017.1312 1041.3284 1062.7281 1073.2813 1098.7661 1107.2524 1134.0904 1150.4240 1168.3524 1192.6035 1195.8977 1259.7926 1302.2971 1325.2611 1336.1585 1351.9084 1370.3327 1437.5801 1450.0406 1470.3006 1482.7574 1488.0242 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2326 -8.0934 2.2382 12.4801 -81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867 27.2506 -14.1150 -13.1356 2.1249 -17.4761 8.7867 -265.6897 -5.7869 17.9563 7.5060 -74.5484 28.0822 7.9314 -11.7730 1.4795 20.8315 -6374.5372 -1440.1083 -632.1277 79.0058 -349.1587 59.6997 51.6508 32.6222 16.4229 -1410.1158 -1350.8005 -324.6212 -18.5761 -37.4455 20.2631 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1462.2451615 1.584E-9 5.206E-6 0.2002819 0.218088 -1462.0270735 -1462.0261293 -1462.0937512 18.4968984,-9.2699595,-9.2269389,14.9803961,0.9528025,-6.3290726 C01 [X(C12H9Cl1F3N3O1)] -3.5267507 -1.4059583 -3.1134918 -0.0108715 -0.0317774 0.0212788 -0.0194639 0.1738381 0.0289174 0.0095164 0.0323605 0.1475298 -0.0226655 0.021504 -0.0226611 -0.0906877 -0.0748504 -0.0613927 0.1286359 -0.0439555 -0.029805 -0.278565 0.1103416 -0.1320488 0.1892267 -0.2631203 0.079515 -0.2145984 -0.0099384 -0.2053291 2.5428195 -0.1449292 0.267873 -0.1355628 2.2216108 -0.0303093 0.4180867 -0.0920505 2.4000117 -0.2022009 -0.1140169 0.0903185 -0.0322913 -0.0676667 0.0386419 -0.0827891 -0.0227039 -0.0056153 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AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3317,1.1221,-1.6903;3.2868,.9188,-1.4924;2.9129,.1927,-.36;3.9649,-.2625,.6082;1.574,-.078,-.0904;.6062,.3909,-.9724;.9592,1.1164,-2.1066;.1886,1.4731,-2.7784;2.3039,1.3739,-2.3658;5.1385,-.559,-.0004;3.596,-1.3639,1.304;4.2535,.693,1.5372;2.5836,1.9352,-3.2487;1.284,-.6464,.7828;-.7803,.0961,-.725;-1.3956,.5567,.4569;-2.7708,.1958,.5721;-3.6109,.7128,2.0163;-3.4462,-.5186,-.4108;-2.6576,-.8757,-1.563;-1.4016,-.5834,-1.7044;-.7454,1.2214,1.2815;-3.0973,-1.4268,-2.3824;-4.7415,-.8699,-.3342;-5.2592,-.5914,.4865;-5.4663,-1.6141,-1.3604;-6.4876,-1.7512,-1.0116;-5.0206,-2.5975,-1.5276;-5.4915,-1.0677,-2.3063; Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3317,1.1221,-1.6903;3.2868,.9188,-1.4924;2.9129,.1927,-.36;3.9649,-.2625,.6082;1.574,-.078,-.0904;.6062,.3909,-.9724;.9592,1.1164,-2.1066;.1886,1.4731,-2.7784;2.3039,1.3739,-2.3658;5.1385,-.559,-.0004;3.596,-1.3639,1.304;4.2535,.693,1.5372;2.5836,1.9352,-3.2487;1.284,-.6464,.7828;-.7803,.0961,-.725;-1.3956,.5567,.4569;-2.7708,.1958,.5721;-3.6109,.7128,2.0163;-3.4462,-.5186,-.4108;-2.6576,-.8757,-1.563;-1.4016,-.5834,-1.7044;-.7454,1.2214,1.2815;-3.0973,-1.4268,-2.3824;-4.7415,-.8699,-.3342;-5.2592,-.5914,.4865;-5.4663,-1.6141,-1.3604;-6.4876,-1.7512,-1.0116;-5.0206,-2.5975,-1.5276;-5.4915,-1.0677,-2.3063; oldchk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF3 water Redundant internal coordinates found in file. (old form). 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 522 A 502 A 502 809 522 77 77 1657.7199335516 29 29 29 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0283676851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.082675 0.000000 2.155537 1.396170 0.000000 2.708217 2.503487 1.500427 0.000000 3.406570 2.427556 1.392339 2.497669 0.000000 3.863786 2.781120 2.394785 3.769058 1.390857 0.000000 3.398047 2.415378 2.778583 4.278459 2.422741 1.391852 0.000000 4.297978 3.400065 3.861350 5.361139 3.398664 2.146425 1.082825 0.000000 2.152125 1.391475 2.406114 3.779056 2.796153 2.406216 1.393427 2.157479 0.000000 2.516510 2.799758 2.376513 1.354885 3.597960 4.731687 4.970867 6.029017 4.167323 0.000000 3.960715 3.622997 2.378788 1.354059 2.772422 4.147317 4.973592 6.027059 4.757404 2.174573 0.000000 3.256808 3.188061 2.376358 1.363577 3.228501 4.437584 4.930390 5.979682 4.415650 2.171408 2.172042 0.000000 2.479021 2.147631 3.389589 4.649003 3.879106 3.387677 2.147913 2.484156 1.082957 4.827041 5.712834 5.218824 0.000000 4.304884 3.411392 2.159489 2.713876 1.081476 2.148529 3.400212 4.286538 3.877577 3.934252 2.476237 3.343872 4.960517 0.000000 5.302485 4.219833 3.712409 4.941919 2.444523 1.438927 2.444498 2.655397 3.719822 5.998870 5.039874 5.550935 4.589885 2.661956 0.000000 6.142681 5.084943 4.400386 5.424869 3.085626 2.465375 3.525686 3.717112 4.724659 6.644489 5.415026 5.753145 5.609512 2.955354 1.409865 0.000000 7.511439 6.440487 5.759632 6.751376 4.403545 3.718608 4.683594 4.649202 5.980956 7.965873 6.595803 7.107744 6.803956 4.146722 2.377943 1.426380 0.000000 8.774434 7.741571 6.962553 7.767006 5.652112 5.178822 6.168239 6.164645 7.390843 9.068448 7.533862 7.879020 8.221084 5.227721 3.988400 2.713538 1.748928 0.000000 8.051348 6.969190 6.398940 7.485191 5.049669 4.191042 4.995669 4.773256 6.361391 8.594612 7.297079 8.034202 7.101666 4.880124 2.753866 2.472635 1.390183 2.726595 0.000000 7.270260 6.209746 5.798141 6.996207 4.550940 3.550402 4.164730 3.885167 5.506481 7.957448 6.896739 7.735308 6.181659 4.592488 2.273945 2.779200 2.391502 4.030270 1.441134 0.000000 5.981595 4.927788 4.585260 5.852387 3.422704 2.348742 2.936778 2.812747 4.242578 6.758519 5.885215 6.642128 4.960905 3.660942 1.344300 2.443619 2.768465 4.517171 2.420322 1.297246 0.000000 5.883733 4.903580 4.139584 4.984211 2.991675 2.756233 3.794205 4.173505 4.756499 6.279652 5.052951 5.033300 5.666954 2.802896 2.300740 1.242807 2.378511 3.001587 3.631210 4.018067 3.550160 0.000000 7.884529 6.859399 6.544871 7.757198 5.375312 4.359860 4.795770 4.400394 6.084205 8.617204 7.641599 8.596029 6.657854 5.461052 3.230320 3.858941 3.386475 4.918312 2.198530 1.081001 2.011555 5.095904 0.000000 9.387719 8.306310 7.727816 8.778262 6.369604 5.531286 6.291665 5.980758 7.668101 9.890523 8.511223 9.319596 8.367825 6.132193 4.095997 3.722306 2.416730 3.050884 1.344268 2.419226 3.621382 4.790871 2.684856 0.000000 9.982903 8.901152 8.253100 9.230712 6.876651 6.123409 6.950461 6.678266 8.318520 10.409121 8.926291 9.656332 9.046792 6.550088 4.690499 4.030575 2.611285 2.599597 2.024174 3.324056 4.436310 4.928685 3.688061 1.009489 0.000000 10.178201 9.113191 8.629944 9.728797 7.316993 6.406732 7.021380 6.596909 8.385412 10.743603 9.449160 10.401619 8.998043 7.148137 5.028663 4.958320 3.778322 4.500973 2.486474 2.911237 4.207418 6.107871 2.586811 1.460217 2.121263 0.000000 11.214902 10.143984 9.621498 10.681549 8.284830 7.410349 8.054688 7.621655 9.428230 11.730797 10.353340 11.306776 10.044021 8.052239 6.005737 5.780233 4.484815 4.849214 3.336253 3.967377 5.264170 6.860577 3.671316 2.069927 2.257999 1.087935 0.000000 10.066082 9.020990 8.490461 9.526402 7.204291 6.395278 7.062999 6.728255 8.373917 10.473530 9.153401 10.306752 9.018399 6.992265 5.087221 5.198736 4.156002 5.050153 2.836800 2.923983 4.145421 6.383694 2.408326 2.118135 2.852686 1.092548 1.770526 0.000000 10.083109 9.037007 8.718367 9.928013 7.470667 6.410062 6.813362 6.240337 8.169038 10.889115 9.782839 10.622501 8.666796 7.458329 5.103967 5.200935 4.157330 5.038983 2.842092 2.936057 4.162193 6.374722 2.422118 2.119151 2.842599 1.092636 1.770781 1.779939 0.000000 C12H9ClF3N3O 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 0 0 0 0 0 0 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4859,-1.5282,-.955;3.432,-1.336,-.798;3.0226,-.2733,.0096;4.0519,.6322,.6195;1.6717,-.012,.2224;.728,-.8316,-.3877;1.1164,-1.896,-1.1961;.3641,-2.5197,-1.6625;2.4724,-2.1481,-1.3946;5.1999,-.0183,.9274;3.6207,1.2245,1.7582;4.407,1.6442,-.2225;2.7795,-2.977,-2.0202;1.3538,.8066,.8535;-.6722,-.5942,-.156;-1.2481,.6349,-.5373;-2.6422,.7342,-.252;-3.4368,2.2328,-.6779;-3.3686,-.303,.3216;-2.613,-1.495,.6136;-1.3425,-1.6253,.3867;-.5512,1.5101,-1.0784;-3.0929,-2.3571,1.0552;-4.6826,-.2423,.5987;-5.1753,.6084,.3693;-5.4606,-1.3248,1.1946;-6.4857,-.9765,1.3019;-5.0784,-1.5915,2.1828;-5.4593,-2.2136,.5591; 0.6516331 0.1434608 0.1307275 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 6.67D-07 NBFU= 501 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= 512 512 512 512 512 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24516152391 -1462.24516152395 -0.000000000043 -1462.24516152 2 1.457471341406e+03 -6.759989501828e+03 2.182570596638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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. PT273.300S Wed Feb 8 14:54:30 2023 -101.57035 -24.72356 -24.72299 -24.71899 -19.10345 -14.41444 -14.38046 -14.35618 -10.43958 -10.29809 -10.25991 -10.24346 -10.23724 -10.22929 -10.21433 -10.20190 -10.20183 -10.19761 -10.19610 -10.19179 -9.48471 -7.24926 -7.23959 -7.23924 -1.32680 -1.24102 -1.23583 -1.08227 -1.02927 -0.97210 -0.90312 -0.88488 -0.86450 -0.80137 -0.79357 -0.77037 -0.72297 -0.71471 -0.68230 -0.65795 -0.64366 -0.63106 -0.60581 -0.60197 -0.59206 -0.57299 -0.53931 -0.52925 -0.51386 -0.50260 -0.48546 -0.48417 -0.47678 -0.46875 -0.46686 -0.45516 -0.44909 -0.44731 -0.44413 -0.43737 -0.43167 -0.42550 -0.42190 -0.40079 -0.39890 -0.39112 -0.38455 -0.37918 -0.37117 -0.33482 -0.33386 -0.33248 -0.29325 -0.28329 -0.27709 -0.25439 -0.23394 -0.06893 -0.04658 -0.03287 -0.00988 -0.00434 0.00692 0.01321 0.02541 0.02764 0.03090 0.03905 0.04372 0.04674 0.04907 0.05334 0.05644 0.06055 0.06906 0.07620 0.07745 0.07788 0.08527 0.09036 0.09275 0.09442 0.10856 0.10936 0.11069 0.11142 0.11508 0.11578 0.12277 0.12454 0.12708 0.13613 0.13857 0.14461 0.14877 0.15438 0.15709 0.16059 0.16228 0.16443 0.17211 0.17354 0.17404 0.17768 0.18268 0.19085 0.19294 0.19561 0.19966 0.20144 0.20375 0.20621 0.21025 0.21799 0.22136 0.22346 0.22479 0.22761 0.23094 0.23416 0.23758 0.24212 0.24964 0.25131 0.25307 0.25618 0.25719 0.25812 0.26601 0.26959 0.27193 0.27507 0.27985 0.28129 0.28689 0.29023 0.29135 0.29510 0.30243 0.30774 0.30982 0.31983 0.32286 0.32396 0.33141 0.33818 0.34553 0.34766 0.35416 0.35617 0.36190 0.36788 0.37050 0.37342 0.38395 0.38593 0.39170 0.40127 0.40278 0.40985 0.41431 0.42589 0.43396 0.44092 0.44548 0.44883 0.45381 0.46421 0.46914 0.47411 0.47768 0.49363 0.49731 0.50921 0.51951 0.52999 0.54728 0.55975 0.56658 0.57597 0.58394 0.58781 0.59833 0.60225 0.60550 0.61484 0.61926 0.62597 0.63321 0.63823 0.63946 0.65467 0.65589 0.66193 0.66621 0.67219 0.67762 0.68259 0.68536 0.69996 0.70647 0.71404 0.72196 0.72910 0.73312 0.75183 0.75463 0.75816 0.76723 0.77503 0.78774 0.81023 0.82852 0.83605 0.84272 0.84409 0.84498 0.86115 0.86661 0.87178 0.88013 0.88274 0.88743 0.90224 0.90494 0.91928 0.92365 0.93242 0.93853 0.95183 0.95497 0.96803 0.96896 0.98794 1.00136 1.00702 1.01567 1.03630 1.03843 1.03973 1.05491 1.06673 1.07295 1.07564 1.08675 1.09759 1.10956 1.13013 1.13978 1.16933 1.18386 1.20745 1.21092 1.22454 1.24928 1.25663 1.28159 1.28431 1.30552 1.31538 1.32869 1.33511 1.33977 1.36300 1.37345 1.40074 1.40691 1.41635 1.42216 1.43802 1.44553 1.45397 1.46651 1.47183 1.47799 1.48235 1.49304 1.50558 1.51497 1.52234 1.52902 1.54602 1.54949 1.55385 1.56286 1.57814 1.58315 1.59375 1.60798 1.61146 1.62512 1.64462 1.66197 1.66423 1.68183 1.68706 1.70705 1.71616 1.72809 1.74357 1.74785 1.76519 1.76757 1.78323 1.79234 1.79360 1.82006 1.84417 1.84528 1.85797 1.88232 1.91196 1.91944 1.92576 1.93968 1.94523 1.94844 1.96666 1.97347 1.97909 1.99827 2.00679 2.01261 2.03131 2.05692 2.06904 2.07549 2.09555 2.10031 2.10803 2.12238 2.13213 2.14440 2.16406 2.17589 2.21509 2.25386 2.25934 2.27156 2.31063 2.31746 2.33764 2.34876 2.39145 2.40012 2.40629 2.42550 2.44237 2.45088 2.47843 2.49691 2.52887 2.53786 2.55870 2.56222 2.56979 2.60016 2.62966 2.64148 2.65484 2.67540 2.68624 2.70353 2.70576 2.71766 2.73407 2.74043 2.75500 2.77736 2.78208 2.78704 2.79972 2.82216 2.83467 2.84755 2.85717 2.87012 2.87124 2.88109 2.90927 2.91345 2.92057 2.94161 2.95729 2.96281 2.98382 2.99602 3.01197 3.04205 3.07931 3.09110 3.11973 3.16516 3.18503 3.20567 3.26795 3.32171 3.33676 3.35410 3.37243 3.39412 3.42745 3.48997 3.50985 3.52956 3.56281 3.61346 3.63977 3.69182 3.70997 3.74138 3.74794 3.74958 3.75624 3.76188 3.76520 3.77442 3.78161 3.81564 3.84695 3.87006 3.90586 3.90851 3.91724 3.93206 3.95317 4.01189 4.02166 4.03773 4.09876 4.14133 4.15217 4.15987 4.18368 4.20114 4.36983 4.57611 4.69173 4.81490 4.84283 4.90126 4.92487 4.99508 5.07516 5.09039 5.25624 5.50165 5.80504 6.31804 6.34241 6.36213 6.38376 6.39007 6.40113 6.46026 6.71855 6.72877 9.79167 23.49636 23.62170 23.67868 23.90440 23.93747 23.94308 23.95197 23.98528 24.00759 24.06346 24.08193 24.17742 25.83517 26.23655 26.68189 35.53242 35.58545 35.65191 50.04273 66.74914 66.76185 66.81058 215.78770 1-A. 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 29 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.184504 0.031021 -0.668209 0.802795 0.201969 -1.210465 0.602515 0.180769 -0.413692 -0.132570 -0.138722 -0.096726 0.180541 0.190212 0.462339 -1.134119 1.846181 0.257496 -1.231885 0.036154 -0.058445 -0.445466 0.198482 -0.208169 0.322199 -0.297990 0.179256 0.179814 0.180209 -0.00000 -9.2326 -8.0934 2.2382 12.4801 -81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867 27.2506 -14.1150 -13.1356 2.1249 -17.4761 8.7867 -265.6897 -5.7869 17.9563 7.5060 -74.5484 28.0822 7.9314 -11.7730 1.4795 20.8315 -6374.5372 -1440.1083 -632.1277 79.0058 -349.1587 59.6997 51.6508 32.6222 16.4229 -1410.1158 -1350.8005 -324.6212 -18.5761 -37.4455 20.2631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-08T00:00:00.000 0 Wavefunction CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1462.2451615 RMSD=5.962e-10 Dipole=-3.5267507,-1.4059583,-3.1134918 Quadrupole=18.4968982,-9.2699593,-9.2269389,14.9803961,0.9528026,-6.3290726 PG=C01 [X(C12H9Cl1F3N3O1)] 0 4.3316784203 1.1220549453 -1.6903165897 0 3.2868393128 0.9187613244 -1.4924053919 0 2.9128917323 0.1926709029 -0.3600417052 0 3.9648934126 -0.2624605993 0.6081668939 0 1.5740003955 -0.0779836579 -0.0903679559 0 0.6062352403 0.3909087993 -0.972442241 0 0.9592340861 1.1163618105 -2.1066207895 0 0.1885598012 1.4731303465 -2.7784004972 0 2.3038967804 1.3739208893 -2.3658225591 0 5.1385231517 -0.5590212727 -0.0004030754 0 3.5959859654 -1.363904473 1.3040155506 0 4.2535267982 0.6930468051 1.5371658966 0 2.5836178359 1.9352474858 -3.2486954717 0 1.2839982874 -0.6464465019 0.782752845 0 -0.780272313 0.0961425986 -0.725012269 0 -1.3956450425 0.5566575728 0.4569192127 0 -2.7708147408 0.1958140224 0.57206851 0 -3.6108877473 0.7128059952 2.0162791765 0 -3.4461893918 -0.5186267219 -0.4108116245 0 -2.6575719472 -0.8756563028 -1.5629742115 0 -1.4016059735 -0.5834433054 -1.7044253063 0 -0.7454263031 1.2214276039 1.2814586568 0 -3.0973362679 -1.4267868095 -2.3823798516 0 -4.7414758025 -0.8699316077 -0.3341681941 0 -5.2591543023 -0.5913655326 0.4864884275 0 -5.466302683 -1.6140888785 -1.3603696034 0 -6.4876494573 -1.7511800085 -1.0115739509 0 -5.0205771194 -2.5974659267 -1.5275774308 0 -5.49148374 -1.0677348745 -2.3062641852 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3317,1.1221,-1.6903;3.2868,.9188,-1.4924;2.9129,.1927,-.36;3.9649,-.2625,.6082;1.574,-.078,-.0904;.6062,.3909,-.9724;.9592,1.1164,-2.1066;.1886,1.4731,-2.7784;2.3039,1.3739,-2.3658;5.1385,-.559,-.0004;3.596,-1.3639,1.304;4.2535,.693,1.5372;2.5836,1.9352,-3.2487;1.284,-.6464,.7828;-.7803,.0961,-.725;-1.3956,.5567,.4569;-2.7708,.1958,.5721;-3.6109,.7128,2.0163;-3.4462,-.5186,-.4108;-2.6576,-.8757,-1.563;-1.4016,-.5834,-1.7044;-.7454,1.2214,1.2815;-3.0973,-1.4268,-2.3824;-4.7415,-.8699,-.3342;-5.2592,-.5914,.4865;-5.4663,-1.6141,-1.3604;-6.4876,-1.7512,-1.0116;-5.0206,-2.5975,-1.5276;-5.4915,-1.0677,-2.3063; oldchk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF3 water Redundant internal coordinates found in file. (old form). 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 522 A 502 A 502 809 522 77 77 1657.7199335516 29 29 29 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0283676851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.082675 0.000000 2.155537 1.396170 0.000000 2.708217 2.503487 1.500427 0.000000 3.406570 2.427556 1.392339 2.497669 0.000000 3.863786 2.781120 2.394785 3.769058 1.390857 0.000000 3.398047 2.415378 2.778583 4.278459 2.422741 1.391852 0.000000 4.297978 3.400065 3.861350 5.361139 3.398664 2.146425 1.082825 0.000000 2.152125 1.391475 2.406114 3.779056 2.796153 2.406216 1.393427 2.157479 0.000000 2.516510 2.799758 2.376513 1.354885 3.597960 4.731687 4.970867 6.029017 4.167323 0.000000 3.960715 3.622997 2.378788 1.354059 2.772422 4.147317 4.973592 6.027059 4.757404 2.174573 0.000000 3.256808 3.188061 2.376358 1.363577 3.228501 4.437584 4.930390 5.979682 4.415650 2.171408 2.172042 0.000000 2.479021 2.147631 3.389589 4.649003 3.879106 3.387677 2.147913 2.484156 1.082957 4.827041 5.712834 5.218824 0.000000 4.304884 3.411392 2.159489 2.713876 1.081476 2.148529 3.400212 4.286538 3.877577 3.934252 2.476237 3.343872 4.960517 0.000000 5.302485 4.219833 3.712409 4.941919 2.444523 1.438927 2.444498 2.655397 3.719822 5.998870 5.039874 5.550935 4.589885 2.661956 0.000000 6.142681 5.084943 4.400386 5.424869 3.085626 2.465375 3.525686 3.717112 4.724659 6.644489 5.415026 5.753145 5.609512 2.955354 1.409865 0.000000 7.511439 6.440487 5.759632 6.751376 4.403545 3.718608 4.683594 4.649202 5.980956 7.965873 6.595803 7.107744 6.803956 4.146722 2.377943 1.426380 0.000000 8.774434 7.741571 6.962553 7.767006 5.652112 5.178822 6.168239 6.164645 7.390843 9.068448 7.533862 7.879020 8.221084 5.227721 3.988400 2.713538 1.748928 0.000000 8.051348 6.969190 6.398940 7.485191 5.049669 4.191042 4.995669 4.773256 6.361391 8.594612 7.297079 8.034202 7.101666 4.880124 2.753866 2.472635 1.390183 2.726595 0.000000 7.270260 6.209746 5.798141 6.996207 4.550940 3.550402 4.164730 3.885167 5.506481 7.957448 6.896739 7.735308 6.181659 4.592488 2.273945 2.779200 2.391502 4.030270 1.441134 0.000000 5.981595 4.927788 4.585260 5.852387 3.422704 2.348742 2.936778 2.812747 4.242578 6.758519 5.885215 6.642128 4.960905 3.660942 1.344300 2.443619 2.768465 4.517171 2.420322 1.297246 0.000000 5.883733 4.903580 4.139584 4.984211 2.991675 2.756233 3.794205 4.173505 4.756499 6.279652 5.052951 5.033300 5.666954 2.802896 2.300740 1.242807 2.378511 3.001587 3.631210 4.018067 3.550160 0.000000 7.884529 6.859399 6.544871 7.757198 5.375312 4.359860 4.795770 4.400394 6.084205 8.617204 7.641599 8.596029 6.657854 5.461052 3.230320 3.858941 3.386475 4.918312 2.198530 1.081001 2.011555 5.095904 0.000000 9.387719 8.306310 7.727816 8.778262 6.369604 5.531286 6.291665 5.980758 7.668101 9.890523 8.511223 9.319596 8.367825 6.132193 4.095997 3.722306 2.416730 3.050884 1.344268 2.419226 3.621382 4.790871 2.684856 0.000000 9.982903 8.901152 8.253100 9.230712 6.876651 6.123409 6.950461 6.678266 8.318520 10.409121 8.926291 9.656332 9.046792 6.550088 4.690499 4.030575 2.611285 2.599597 2.024174 3.324056 4.436310 4.928685 3.688061 1.009489 0.000000 10.178201 9.113191 8.629944 9.728797 7.316993 6.406732 7.021380 6.596909 8.385412 10.743603 9.449160 10.401619 8.998043 7.148137 5.028663 4.958320 3.778322 4.500973 2.486474 2.911237 4.207418 6.107871 2.586811 1.460217 2.121263 0.000000 11.214902 10.143984 9.621498 10.681549 8.284830 7.410349 8.054688 7.621655 9.428230 11.730797 10.353340 11.306776 10.044021 8.052239 6.005737 5.780233 4.484815 4.849214 3.336253 3.967377 5.264170 6.860577 3.671316 2.069927 2.257999 1.087935 0.000000 10.066082 9.020990 8.490461 9.526402 7.204291 6.395278 7.062999 6.728255 8.373917 10.473530 9.153401 10.306752 9.018399 6.992265 5.087221 5.198736 4.156002 5.050153 2.836800 2.923983 4.145421 6.383694 2.408326 2.118135 2.852686 1.092548 1.770526 0.000000 10.083109 9.037007 8.718367 9.928013 7.470667 6.410062 6.813362 6.240337 8.169038 10.889115 9.782839 10.622501 8.666796 7.458329 5.103967 5.200935 4.157330 5.038983 2.842092 2.936057 4.162193 6.374722 2.422118 2.119151 2.842599 1.092636 1.770781 1.779939 0.000000 C12H9ClF3N3O 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 0 0 0 0 0 0 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4859,-1.5282,-.955;3.432,-1.336,-.798;3.0226,-.2733,.0096;4.0519,.6322,.6195;1.6717,-.012,.2224;.728,-.8316,-.3877;1.1164,-1.896,-1.1961;.3641,-2.5197,-1.6625;2.4724,-2.1481,-1.3946;5.1999,-.0183,.9274;3.6207,1.2245,1.7582;4.407,1.6442,-.2225;2.7795,-2.977,-2.0202;1.3538,.8066,.8535;-.6722,-.5942,-.156;-1.2481,.6349,-.5373;-2.6422,.7342,-.252;-3.4368,2.2328,-.6779;-3.3686,-.303,.3216;-2.613,-1.495,.6136;-1.3425,-1.6253,.3867;-.5512,1.5101,-1.0784;-3.0929,-2.3571,1.0552;-4.6826,-.2423,.5987;-5.1753,.6084,.3693;-5.4606,-1.3248,1.1946;-6.4857,-.9765,1.3019;-5.0784,-1.5915,2.1828;-5.4593,-2.2136,.5591; 0.6516331 0.1434608 0.1307275 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 6.67D-07 NBFU= 501 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= 512 512 512 512 512 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24516152390 -1462.24516152 1 1.457471341319e+03 -6.759989502047e+03 2.182570596944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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. 1 Singlet-A 4.0301 307.65 0.1289 0.000 77 78 0.69443 -1462.09705890 2 Singlet-A 4.3855 282.72 0.2168 0.000 76 78 0.66055 77 79 -0.11098 77 81 -0.12012 3 Singlet-A 4.5681 271.41 0.0231 0.000 77 79 0.69025 4 Singlet-A 4.7189 262.74 0.0304 0.000 73 78 -0.17075 74 78 -0.33278 75 78 0.56011 76 78 -0.11193 5 Singlet-A 4.8676 254.71 0.0331 0.000 74 78 0.24938 74 80 0.12147 75 78 0.14373 76 79 0.60120 6 Singlet-A 4.9029 252.88 0.0729 0.000 77 80 0.67935 77 82 -0.10701 7 Singlet-A 5.1406 241.19 0.0664 0.000 73 78 0.11886 73 79 0.10061 74 78 0.44709 75 78 0.30198 75 79 0.11446 76 79 -0.29669 76 80 -0.25972 8 Singlet-A 5.2469 236.30 0.0321 0.000 74 78 0.25311 74 79 -0.10316 75 78 0.16726 75 79 -0.16264 76 80 0.53476 77 81 0.21971 9 Singlet-A 5.2972 234.05 0.0159 0.000 73 78 0.20358 76 80 -0.12878 77 81 0.14672 77 82 0.61037 77 83 -0.13929 10 Singlet-A 5.3407 232.15 0.0205 0.000 73 78 0.54320 74 78 -0.14039 77 80 -0.10093 77 81 0.26176 77 82 -0.25625 PT7794.100S Wed Feb 8 15:10:47 2023 -101.57035 -24.72356 -24.72299 -24.71899 -19.10345 -14.41444 -14.38046 -14.35618 -10.43958 -10.29809 -10.25991 -10.24346 -10.23724 -10.22929 -10.21433 -10.20190 -10.20183 -10.19761 -10.19610 -10.19179 -9.48471 -7.24926 -7.23959 -7.23924 -1.32680 -1.24102 -1.23583 -1.08227 -1.02927 -0.97210 -0.90312 -0.88488 -0.86450 -0.80137 -0.79357 -0.77037 -0.72297 -0.71471 -0.68230 -0.65795 -0.64366 -0.63106 -0.60581 -0.60197 -0.59206 -0.57299 -0.53931 -0.52925 -0.51386 -0.50260 -0.48546 -0.48417 -0.47678 -0.46875 -0.46686 -0.45516 -0.44909 -0.44731 -0.44413 -0.43737 -0.43167 -0.42550 -0.42190 -0.40079 -0.39890 -0.39112 -0.38455 -0.37918 -0.37117 -0.33482 -0.33386 -0.33248 -0.29325 -0.28329 -0.27709 -0.25439 -0.23394 -0.06893 -0.04658 -0.03287 -0.00988 -0.00434 0.00692 0.01321 0.02541 0.02764 0.03090 0.03905 0.04372 0.04674 0.04907 0.05334 0.05644 0.06055 0.06906 0.07620 0.07745 0.07788 0.08527 0.09036 0.09275 0.09442 0.10856 0.10936 0.11069 0.11142 0.11508 0.11578 0.12277 0.12454 0.12708 0.13613 0.13857 0.14461 0.14877 0.15438 0.15709 0.16059 0.16228 0.16443 0.17211 0.17354 0.17404 0.17768 0.18268 0.19085 0.19294 0.19561 0.19966 0.20144 0.20375 0.20621 0.21025 0.21799 0.22136 0.22346 0.22479 0.22761 0.23094 0.23416 0.23758 0.24212 0.24964 0.25131 0.25307 0.25618 0.25719 0.25812 0.26601 0.26959 0.27193 0.27507 0.27985 0.28129 0.28689 0.29023 0.29135 0.29510 0.30243 0.30774 0.30982 0.31983 0.32286 0.32396 0.33141 0.33818 0.34553 0.34766 0.35416 0.35617 0.36190 0.36788 0.37050 0.37342 0.38395 0.38593 0.39170 0.40127 0.40278 0.40985 0.41431 0.42589 0.43396 0.44092 0.44548 0.44883 0.45381 0.46421 0.46914 0.47411 0.47768 0.49363 0.49731 0.50921 0.51951 0.52999 0.54728 0.55975 0.56658 0.57597 0.58394 0.58781 0.59833 0.60225 0.60550 0.61484 0.61926 0.62597 0.63321 0.63823 0.63946 0.65467 0.65589 0.66193 0.66621 0.67219 0.67762 0.68259 0.68536 0.69996 0.70647 0.71404 0.72196 0.72910 0.73312 0.75183 0.75463 0.75816 0.76723 0.77503 0.78774 0.81023 0.82852 0.83605 0.84272 0.84409 0.84498 0.86115 0.86661 0.87178 0.88013 0.88274 0.88743 0.90224 0.90494 0.91928 0.92365 0.93242 0.93853 0.95183 0.95497 0.96803 0.96896 0.98794 1.00136 1.00702 1.01567 1.03630 1.03843 1.03973 1.05491 1.06673 1.07295 1.07564 1.08675 1.09759 1.10956 1.13013 1.13978 1.16933 1.18386 1.20745 1.21092 1.22454 1.24928 1.25663 1.28159 1.28431 1.30552 1.31538 1.32869 1.33511 1.33977 1.36300 1.37345 1.40074 1.40691 1.41635 1.42216 1.43802 1.44553 1.45397 1.46651 1.47183 1.47799 1.48235 1.49304 1.50558 1.51497 1.52234 1.52902 1.54602 1.54949 1.55385 1.56286 1.57814 1.58315 1.59375 1.60798 1.61146 1.62512 1.64462 1.66197 1.66423 1.68183 1.68706 1.70705 1.71616 1.72809 1.74357 1.74785 1.76519 1.76757 1.78323 1.79234 1.79360 1.82006 1.84417 1.84528 1.85797 1.88232 1.91196 1.91944 1.92576 1.93968 1.94523 1.94844 1.96666 1.97347 1.97909 1.99827 2.00679 2.01261 2.03131 2.05692 2.06904 2.07549 2.09555 2.10031 2.10803 2.12238 2.13213 2.14440 2.16406 2.17589 2.21509 2.25386 2.25934 2.27156 2.31063 2.31746 2.33764 2.34876 2.39145 2.40012 2.40629 2.42550 2.44237 2.45088 2.47843 2.49691 2.52887 2.53786 2.55870 2.56222 2.56979 2.60016 2.62966 2.64148 2.65484 2.67540 2.68624 2.70353 2.70576 2.71766 2.73407 2.74043 2.75500 2.77736 2.78208 2.78704 2.79972 2.82216 2.83467 2.84755 2.85717 2.87012 2.87124 2.88109 2.90927 2.91345 2.92057 2.94161 2.95729 2.96281 2.98382 2.99602 3.01197 3.04205 3.07931 3.09110 3.11973 3.16516 3.18503 3.20567 3.26795 3.32171 3.33676 3.35410 3.37243 3.39412 3.42745 3.48997 3.50985 3.52956 3.56281 3.61346 3.63977 3.69182 3.70997 3.74138 3.74794 3.74958 3.75624 3.76188 3.76520 3.77442 3.78161 3.81564 3.84695 3.87006 3.90586 3.90851 3.91724 3.93206 3.95317 4.01189 4.02166 4.03773 4.09876 4.14133 4.15217 4.15987 4.18368 4.20114 4.36983 4.57611 4.69173 4.81490 4.84283 4.90126 4.92487 4.99508 5.07516 5.09039 5.25624 5.50165 5.80504 6.31804 6.34241 6.36213 6.38376 6.39007 6.40113 6.46026 6.71855 6.72877 9.79167 23.49636 23.62170 23.67868 23.90440 23.93747 23.94308 23.95197 23.98528 24.00759 24.06346 24.08193 24.17742 25.83517 26.23655 26.68189 35.53242 35.58545 35.65191 50.04273 66.74914 66.76185 66.81058 215.78770 1-A. 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 29 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.184504 0.031021 -0.668209 0.802795 0.201969 -1.210465 0.602515 0.180769 -0.413692 -0.132570 -0.138722 -0.096726 0.180541 0.190212 0.462339 -1.134119 1.846181 0.257496 -1.231885 0.036154 -0.058445 -0.445466 0.198482 -0.208169 0.322199 -0.297990 0.179256 0.179814 0.180209 -0.00000 -9.2326 -8.0934 2.2382 12.4801 -81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867 27.2506 -14.1150 -13.1356 2.1249 -17.4761 8.7867 -265.6897 -5.7869 17.9563 7.5060 -74.5484 28.0822 7.9314 -11.7730 1.4795 20.8315 -6374.5372 -1440.1083 -632.1277 79.0058 -349.1587 59.6997 51.6508 32.6222 16.4229 -1410.1158 -1350.8005 -324.6212 -18.5761 -37.4455 20.2631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-08T00:00:00.000 0 Electronic spectrum CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1462.2451615 RMSD=9.225e-09 PG=C01 [X(C12H9Cl1F3N3O1)] 0 4.3316784203 1.1220549453 -1.6903165897 0 3.2868393128 0.9187613244 -1.4924053919 0 2.9128917323 0.1926709029 -0.3600417052 0 3.9648934126 -0.2624605993 0.6081668939 0 1.5740003955 -0.0779836579 -0.0903679559 0 0.6062352403 0.3909087993 -0.972442241 0 0.9592340861 1.1163618105 -2.1066207895 0 0.1885598012 1.4731303465 -2.7784004972 0 2.3038967804 1.3739208893 -2.3658225591 0 5.1385231517 -0.5590212727 -0.0004030754 0 3.5959859654 -1.363904473 1.3040155506 0 4.2535267982 0.6930468051 1.5371658966 0 2.5836178359 1.9352474858 -3.2486954717 0 1.2839982874 -0.6464465019 0.782752845 0 -0.780272313 0.0961425986 -0.725012269 0 -1.3956450425 0.5566575728 0.4569192127 0 -2.7708147408 0.1958140224 0.57206851 0 -3.6108877473 0.7128059952 2.0162791765 0 -3.4461893918 -0.5186267219 -0.4108116245 0 -2.6575719472 -0.8756563028 -1.5629742115 0 -1.4016059735 -0.5834433054 -1.7044253063 0 -0.7454263031 1.2214276039 1.2814586568 0 -3.0973362679 -1.4267868095 -2.3823798516 0 -4.7414758025 -0.8699316077 -0.3341681941 0 -5.2591543023 -0.5913655326 0.4864884275 0 -5.466302683 -1.6140888785 -1.3603696034 0 -6.4876494573 -1.7511800085 -1.0115739509 0 -5.0205771194 -2.5974659267 -1.5275774308 0 -5.49148374 -1.0677348745 -2.3062641852 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3317,1.1221,-1.6903;3.2868,.9188,-1.4924;2.9129,.1927,-.36;3.9649,-.2625,.6082;1.574,-.078,-.0904;.6062,.3909,-.9724;.9592,1.1164,-2.1066;.1886,1.4731,-2.7784;2.3039,1.3739,-2.3658;5.1385,-.559,-.0004;3.596,-1.3639,1.304;4.2535,.693,1.5372;2.5836,1.9352,-3.2487;1.284,-.6464,.7828;-.7803,.0961,-.725;-1.3956,.5567,.4569;-2.7708,.1958,.5721;-3.6109,.7128,2.0163;-3.4462,-.5186,-.4108;-2.6576,-.8757,-1.563;-1.4016,-.5834,-1.7044;-.7454,1.2214,1.2815;-3.0973,-1.4268,-2.3824;-4.7415,-.8699,-.3342;-5.2592,-.5914,.4865;-5.4663,-1.6141,-1.3604;-6.4876,-1.7512,-1.0116;-5.0206,-2.5975,-1.5276;-5.4915,-1.0677,-2.3063; oldchk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF3 water Redundant internal coordinates found in file. (old form). 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 989 A 869 A 869 1276 989 77 77 1657.7199335516 29 29 29 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0283676851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.082675 0.000000 2.155537 1.396170 0.000000 2.708217 2.503487 1.500427 0.000000 3.406570 2.427556 1.392339 2.497669 0.000000 3.863786 2.781120 2.394785 3.769058 1.390857 0.000000 3.398047 2.415378 2.778583 4.278459 2.422741 1.391852 0.000000 4.297978 3.400065 3.861350 5.361139 3.398664 2.146425 1.082825 0.000000 2.152125 1.391475 2.406114 3.779056 2.796153 2.406216 1.393427 2.157479 0.000000 2.516510 2.799758 2.376513 1.354885 3.597960 4.731687 4.970867 6.029017 4.167323 0.000000 3.960715 3.622997 2.378788 1.354059 2.772422 4.147317 4.973592 6.027059 4.757404 2.174573 0.000000 3.256808 3.188061 2.376358 1.363577 3.228501 4.437584 4.930390 5.979682 4.415650 2.171408 2.172042 0.000000 2.479021 2.147631 3.389589 4.649003 3.879106 3.387677 2.147913 2.484156 1.082957 4.827041 5.712834 5.218824 0.000000 4.304884 3.411392 2.159489 2.713876 1.081476 2.148529 3.400212 4.286538 3.877577 3.934252 2.476237 3.343872 4.960517 0.000000 5.302485 4.219833 3.712409 4.941919 2.444523 1.438927 2.444498 2.655397 3.719822 5.998870 5.039874 5.550935 4.589885 2.661956 0.000000 6.142681 5.084943 4.400386 5.424869 3.085626 2.465375 3.525686 3.717112 4.724659 6.644489 5.415026 5.753145 5.609512 2.955354 1.409865 0.000000 7.511439 6.440487 5.759632 6.751376 4.403545 3.718608 4.683594 4.649202 5.980956 7.965873 6.595803 7.107744 6.803956 4.146722 2.377943 1.426380 0.000000 8.774434 7.741571 6.962553 7.767006 5.652112 5.178822 6.168239 6.164645 7.390843 9.068448 7.533862 7.879020 8.221084 5.227721 3.988400 2.713538 1.748928 0.000000 8.051348 6.969190 6.398940 7.485191 5.049669 4.191042 4.995669 4.773256 6.361391 8.594612 7.297079 8.034202 7.101666 4.880124 2.753866 2.472635 1.390183 2.726595 0.000000 7.270260 6.209746 5.798141 6.996207 4.550940 3.550402 4.164730 3.885167 5.506481 7.957448 6.896739 7.735308 6.181659 4.592488 2.273945 2.779200 2.391502 4.030270 1.441134 0.000000 5.981595 4.927788 4.585260 5.852387 3.422704 2.348742 2.936778 2.812747 4.242578 6.758519 5.885215 6.642128 4.960905 3.660942 1.344300 2.443619 2.768465 4.517171 2.420322 1.297246 0.000000 5.883733 4.903580 4.139584 4.984211 2.991675 2.756233 3.794205 4.173505 4.756499 6.279652 5.052951 5.033300 5.666954 2.802896 2.300740 1.242807 2.378511 3.001587 3.631210 4.018067 3.550160 0.000000 7.884529 6.859399 6.544871 7.757198 5.375312 4.359860 4.795770 4.400394 6.084205 8.617204 7.641599 8.596029 6.657854 5.461052 3.230320 3.858941 3.386475 4.918312 2.198530 1.081001 2.011555 5.095904 0.000000 9.387719 8.306310 7.727816 8.778262 6.369604 5.531286 6.291665 5.980758 7.668101 9.890523 8.511223 9.319596 8.367825 6.132193 4.095997 3.722306 2.416730 3.050884 1.344268 2.419226 3.621382 4.790871 2.684856 0.000000 9.982903 8.901152 8.253100 9.230712 6.876651 6.123409 6.950461 6.678266 8.318520 10.409121 8.926291 9.656332 9.046792 6.550088 4.690499 4.030575 2.611285 2.599597 2.024174 3.324056 4.436310 4.928685 3.688061 1.009489 0.000000 10.178201 9.113191 8.629944 9.728797 7.316993 6.406732 7.021380 6.596909 8.385412 10.743603 9.449160 10.401619 8.998043 7.148137 5.028663 4.958320 3.778322 4.500973 2.486474 2.911237 4.207418 6.107871 2.586811 1.460217 2.121263 0.000000 11.214902 10.143984 9.621498 10.681549 8.284830 7.410349 8.054688 7.621655 9.428230 11.730797 10.353340 11.306776 10.044021 8.052239 6.005737 5.780233 4.484815 4.849214 3.336253 3.967377 5.264170 6.860577 3.671316 2.069927 2.257999 1.087935 0.000000 10.066082 9.020990 8.490461 9.526402 7.204291 6.395278 7.062999 6.728255 8.373917 10.473530 9.153401 10.306752 9.018399 6.992265 5.087221 5.198736 4.156002 5.050153 2.836800 2.923983 4.145421 6.383694 2.408326 2.118135 2.852686 1.092548 1.770526 0.000000 10.083109 9.037007 8.718367 9.928013 7.470667 6.410062 6.813362 6.240337 8.169038 10.889115 9.782839 10.622501 8.666796 7.458329 5.103967 5.200935 4.157330 5.038983 2.842092 2.936057 4.162193 6.374722 2.422118 2.119151 2.842599 1.092636 1.770781 1.779939 0.000000 C12H9ClF3N3O 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 0 0 0 0 0 0 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4859,-1.5282,-.955;3.432,-1.336,-.798;3.0226,-.2733,.0096;4.0519,.6322,.6195;1.6717,-.012,.2224;.728,-.8316,-.3877;1.1164,-1.896,-1.1961;.3641,-2.5197,-1.6625;2.4724,-2.1481,-1.3946;5.1999,-.0183,.9274;3.6207,1.2245,1.7582;4.407,1.6442,-.2225;2.7795,-2.977,-2.0202;1.3538,.8066,.8535;-.6722,-.5942,-.156;-1.2481,.6349,-.5373;-2.6422,.7342,-.252;-3.4368,2.2328,-.6779;-3.3686,-.303,.3216;-2.613,-1.495,.6136;-1.3425,-1.6253,.3867;-.5512,1.5101,-1.0784;-3.0929,-2.3571,1.0552;-4.6826,-.2423,.5987;-5.1753,.6084,.3693;-5.4606,-1.3248,1.1946;-6.4857,-.9765,1.3019;-5.0784,-1.5915,2.1828;-5.4593,-2.2136,.5591; 0.6516331 0.1434608 0.1307275 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= 869 RedAO= T EigKep= 1.07D-06 NBF= 869 NBsUse= 867 1.00D-06 EigRej= 7.12D-07 NBFU= 867 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= 952 952 952 952 952 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24811459120 -1462.28268732451 -0.034572733317 -1462.31727478155 -0.034587457034 -1462.31784192299 -0.000567141436 -1462.31791303198 -0.000071109000 -1462.31791829004 -0.000005258054 -1462.31791932168 -0.000001031638 -1462.31791934331 -0.000000021630 -1462.31791936008 -0.000000016774 -1462.31791936046 -0.000000000381 -1462.31791936059 -0.000000000130 -1462.31791936061 -0.000000000016 -1462.31791936052 0.000000000086 -1462.31791936 13 1.457108831661e+03 -6.760171110739e+03 2.183041957457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322647879 LenY= 11321668769 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. PT8716.300S Wed Feb 8 15:29:00 2023 -101.56775 -24.72131 -24.72077 -24.71698 -19.10188 -14.41231 -14.37851 -14.35462 -10.43443 -10.29443 -10.25718 -10.24077 -10.23469 -10.22659 -10.21166 -10.19996 -10.19953 -10.19539 -10.19393 -10.18988 -9.48222 -7.24605 -7.23752 -7.23711 -1.32070 -1.23625 -1.23133 -1.07810 -1.02507 -0.96925 -0.90003 -0.88119 -0.86126 -0.79838 -0.79062 -0.76774 -0.72017 -0.71213 -0.67957 -0.65517 -0.64047 -0.62828 -0.60217 -0.59848 -0.58914 -0.57017 -0.53683 -0.52664 -0.51200 -0.50053 -0.48331 -0.48209 -0.47475 -0.46706 -0.46478 -0.45358 -0.44691 -0.44571 -0.44272 -0.43541 -0.42934 -0.42415 -0.41960 -0.39974 -0.39783 -0.39005 -0.38258 -0.37797 -0.36923 -0.33356 -0.33254 -0.33099 -0.29204 -0.28216 -0.27593 -0.25318 -0.23317 -0.06840 -0.04562 -0.03241 -0.00907 -0.00454 0.00544 0.01191 0.02350 0.02603 0.02898 0.03784 0.04281 0.04555 0.04747 0.05245 0.05503 0.05922 0.06835 0.07467 0.07614 0.07623 0.08394 0.08938 0.09231 0.09387 0.10637 0.10859 0.10897 0.11220 0.11370 0.11470 0.11882 0.12247 0.12462 0.13488 0.13755 0.14133 0.14354 0.15015 0.15371 0.15623 0.15925 0.16240 0.16795 0.16967 0.17128 0.17546 0.17856 0.18658 0.18808 0.19052 0.19359 0.19777 0.19983 0.20239 0.20457 0.20958 0.21457 0.21567 0.21843 0.22165 0.22589 0.22813 0.23232 0.23411 0.24194 0.24284 0.24663 0.24712 0.25073 0.25407 0.25488 0.26008 0.26224 0.26647 0.26972 0.27400 0.27466 0.27893 0.28170 0.28602 0.29196 0.29440 0.29540 0.30432 0.30774 0.31339 0.31773 0.32183 0.32369 0.32965 0.33117 0.33673 0.34107 0.34519 0.34671 0.35377 0.36044 0.36162 0.36234 0.36649 0.36918 0.37292 0.38170 0.38374 0.38684 0.39170 0.39319 0.39720 0.40356 0.40809 0.41321 0.41703 0.41982 0.42924 0.43104 0.43529 0.44067 0.44264 0.44753 0.45056 0.45607 0.46467 0.46972 0.47158 0.47555 0.48652 0.49549 0.49617 0.50335 0.50866 0.51773 0.52495 0.52889 0.52938 0.53546 0.54447 0.54737 0.55410 0.55620 0.56213 0.56398 0.56822 0.57008 0.57447 0.57982 0.58167 0.59065 0.59345 0.59523 0.60051 0.60417 0.60564 0.61529 0.62353 0.62950 0.63216 0.64236 0.64409 0.65060 0.65363 0.65828 0.66423 0.66619 0.67752 0.68241 0.68532 0.68811 0.69177 0.70114 0.70373 0.71083 0.71630 0.72481 0.72608 0.73415 0.73807 0.73873 0.74424 0.75154 0.75356 0.75730 0.76411 0.78012 0.78251 0.78651 0.78867 0.79067 0.80140 0.81179 0.81385 0.81765 0.82720 0.83757 0.85030 0.86002 0.86231 0.86491 0.87694 0.88015 0.88632 0.89851 0.90108 0.90661 0.91154 0.92361 0.93122 0.93963 0.94441 0.96085 0.97455 0.98080 0.98977 1.00359 1.00755 1.02230 1.02331 1.03639 1.04343 1.05174 1.05760 1.06221 1.07013 1.07293 1.08283 1.09233 1.09853 1.09971 1.10409 1.10930 1.11639 1.12349 1.12862 1.13912 1.14412 1.14794 1.15457 1.16333 1.17268 1.17558 1.17818 1.18671 1.19081 1.19596 1.19966 1.20682 1.20807 1.21468 1.22372 1.22812 1.23321 1.23917 1.24747 1.25141 1.26056 1.26440 1.27185 1.27619 1.28039 1.28664 1.29099 1.29581 1.29815 1.30095 1.31189 1.31417 1.31938 1.32379 1.32682 1.33437 1.33679 1.34377 1.34805 1.35487 1.35754 1.36315 1.37372 1.37928 1.38035 1.38630 1.38842 1.40083 1.40953 1.41273 1.42010 1.42437 1.42932 1.43269 1.43584 1.44130 1.44348 1.45596 1.46118 1.46439 1.47174 1.47334 1.48437 1.48786 1.49303 1.49940 1.50292 1.51404 1.52205 1.53444 1.53571 1.54407 1.54907 1.56001 1.56359 1.57500 1.59456 1.60230 1.61606 1.61907 1.62447 1.63455 1.63683 1.65559 1.66444 1.67628 1.68255 1.68836 1.71127 1.71837 1.72527 1.72865 1.73389 1.74492 1.75744 1.77068 1.77870 1.79016 1.79717 1.80183 1.81759 1.83618 1.84463 1.85580 1.86288 1.88295 1.89195 1.89851 1.90530 1.91458 1.92225 1.93716 1.94230 1.95116 1.97065 1.97572 2.00253 2.00611 2.01240 2.01682 2.02644 2.03791 2.04843 2.06341 2.07110 2.07737 2.09234 2.10555 2.11896 2.12028 2.13438 2.13722 2.15249 2.17032 2.18051 2.19637 2.19769 2.21649 2.22669 2.23429 2.23948 2.24385 2.26021 2.28320 2.28886 2.29935 2.32080 2.33231 2.34320 2.35786 2.37578 2.38234 2.38768 2.39249 2.41916 2.42658 2.44933 2.45427 2.47476 2.48029 2.48681 2.49530 2.50894 2.53992 2.55222 2.56196 2.59360 2.59981 2.61352 2.63198 2.64090 2.65277 2.66878 2.67992 2.70117 2.71060 2.71533 2.72532 2.74541 2.75228 2.76744 2.78460 2.78924 2.79389 2.79904 2.81080 2.82269 2.83702 2.84422 2.86050 2.86413 2.88093 2.88287 2.89635 2.90370 2.91492 2.91625 2.92293 2.92877 2.93510 2.94421 2.95687 2.96966 2.97317 2.98392 3.00354 3.00712 3.01136 3.03812 3.04304 3.05701 3.06685 3.07646 3.09544 3.11503 3.12196 3.13497 3.14155 3.15945 3.16831 3.17456 3.18312 3.19845 3.19893 3.21199 3.22284 3.23173 3.24576 3.26281 3.26508 3.28448 3.29526 3.29785 3.31692 3.32707 3.33343 3.34717 3.35302 3.36578 3.36958 3.38184 3.38575 3.40692 3.41855 3.42187 3.44438 3.44940 3.46266 3.47329 3.48144 3.49579 3.51600 3.52533 3.53352 3.53591 3.55178 3.56090 3.56808 3.56916 3.57704 3.60199 3.61416 3.62468 3.63467 3.64980 3.65993 3.67745 3.69002 3.71289 3.71526 3.72074 3.73549 3.74074 3.76214 3.77444 3.79007 3.80847 3.81264 3.83835 3.84855 3.86603 3.88750 3.90917 3.93343 3.95922 3.98212 3.99765 4.02551 4.03449 4.03988 4.04487 4.06126 4.09275 4.09929 4.11271 4.11610 4.15571 4.16301 4.16551 4.18372 4.20531 4.21866 4.25093 4.25321 4.27154 4.27449 4.28485 4.29299 4.30013 4.31006 4.32912 4.33617 4.34203 4.34627 4.35970 4.37515 4.38192 4.39869 4.41685 4.43010 4.43968 4.44661 4.45185 4.47153 4.47927 4.49914 4.51353 4.52691 4.53729 4.56453 4.58071 4.58725 4.59518 4.62831 4.64609 4.65329 4.66321 4.69194 4.69763 4.70167 4.70653 4.71814 4.72297 4.73100 4.75691 4.75715 4.76535 4.77274 4.78817 4.80539 4.81516 4.83260 4.85634 4.88696 4.90490 4.90709 4.92427 4.92957 4.95798 4.98065 4.99700 5.01764 5.07174 5.10410 5.11738 5.12819 5.15010 5.15801 5.16140 5.18176 5.18624 5.20276 5.22496 5.26877 5.28852 5.33762 5.38945 5.40954 5.42855 5.43854 5.46446 5.51739 5.56213 5.59199 5.64242 5.68849 5.70340 5.73393 5.75603 5.79686 5.83956 5.88193 5.92106 5.93330 5.95834 5.99936 6.05974 6.09198 6.11579 6.26559 6.27388 6.30044 6.40141 6.47197 6.47560 6.48250 6.51565 6.52525 6.52908 6.58426 6.58925 6.59592 6.59938 6.60704 6.62008 6.63656 6.66913 6.67002 6.72048 6.73172 6.73278 6.74881 6.77741 6.82630 6.83244 6.84480 6.85089 6.89487 6.91651 7.02516 7.04166 7.08708 7.09328 7.14692 7.15742 7.18236 7.18783 7.19341 7.24207 7.25233 7.27407 7.28178 7.29464 7.31278 7.32975 7.34288 7.36489 7.37490 7.38000 7.40936 7.41473 7.42930 7.46065 7.46563 7.47548 7.48191 7.49166 7.52365 7.55204 7.57240 7.59062 7.61529 7.63950 7.65521 7.67774 7.69919 7.71253 7.72432 7.84361 7.86136 7.92139 7.92229 7.94271 7.94472 7.95306 7.97058 7.97353 8.00582 8.02695 8.03813 8.08504 8.10121 8.12542 8.15945 8.21285 8.29372 8.32970 8.38758 8.42234 8.44353 8.47850 8.55459 8.67979 8.96895 9.09008 9.12173 9.38954 10.06684 10.17371 10.36144 10.39095 10.50347 10.55757 10.60326 10.78310 10.83876 10.84789 10.94636 11.09191 11.19012 11.32357 11.51432 11.93663 14.43754 14.48365 14.66351 14.82943 15.09781 19.28457 19.29431 19.31278 19.34631 19.34867 19.35405 19.36581 19.37146 19.39472 19.44879 19.45224 19.45770 19.61511 19.84087 19.85644 24.05694 24.36388 24.41480 24.57780 24.96920 25.00618 25.08132 25.19755 25.39534 25.41563 25.53040 25.80429 26.09974 27.19270 28.48910 36.10581 36.13767 36.28790 50.43500 66.95749 67.02930 67.04819 216.07504 1-A. 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 29 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.162532 -0.453243 0.426943 1.548559 -0.674648 0.609480 -0.137036 0.169147 -0.120688 -0.515899 -0.524429 -0.469851 0.163061 0.159763 -0.267300 0.265172 1.380742 -0.420513 0.037275 0.298410 -0.753542 -0.930389 0.195423 -0.828706 0.268213 -0.083582 0.156722 0.169657 0.168726 -0.00000 -9.1064 -7.9630 2.2636 12.3069 -81.5261 -122.8838 -121.6497 2.3325 -17.1722 8.6471 27.1605 -14.1973 -12.9632 2.3325 -17.1722 8.6471 -259.8344 -4.5890 18.3662 8.6336 -73.4238 28.3567 8.1854 -10.9661 1.6886 19.7799 -6345.9825 -1438.2289 -629.1239 81.9898 -340.5175 61.7964 50.7993 34.8908 16.4988 -1408.8802 -1343.7985 -324.3486 -18.4764 -35.9443 20.7389 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-08T00:00:00.000 0 Single Point CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1462.3179194 RMSD=2.516e-09 Dipole=-3.4773193,-1.4079081,-3.0610726 Quadrupole=18.4541098,-9.1506369,-9.3034729,14.757949,1.1228685,-6.2362239 PG=C01 [X(C12H9Cl1F3N3O1)] 0 4.3316784203 1.1220549453 -1.6903165897 0 3.2868393128 0.9187613244 -1.4924053919 0 2.9128917323 0.1926709029 -0.3600417052 0 3.9648934126 -0.2624605993 0.6081668939 0 1.5740003955 -0.0779836579 -0.0903679559 0 0.6062352403 0.3909087993 -0.972442241 0 0.9592340861 1.1163618105 -2.1066207895 0 0.1885598012 1.4731303465 -2.7784004972 0 2.3038967804 1.3739208893 -2.3658225591 0 5.1385231517 -0.5590212727 -0.0004030754 0 3.5959859654 -1.363904473 1.3040155506 0 4.2535267982 0.6930468051 1.5371658966 0 2.5836178359 1.9352474858 -3.2486954717 0 1.2839982874 -0.6464465019 0.782752845 0 -0.780272313 0.0961425986 -0.725012269 0 -1.3956450425 0.5566575728 0.4569192127 0 -2.7708147408 0.1958140224 0.57206851 0 -3.6108877473 0.7128059952 2.0162791765 0 -3.4461893918 -0.5186267219 -0.4108116245 0 -2.6575719472 -0.8756563028 -1.5629742115 0 -1.4016059735 -0.5834433054 -1.7044253063 0 -0.7454263031 1.2214276039 1.2814586568 0 -3.0973362679 -1.4267868095 -2.3823798516 0 -4.7414758025 -0.8699316077 -0.3341681941 0 -5.2591543023 -0.5913655326 0.4864884275 0 -5.466302683 -1.6140888785 -1.3603696034 0 -6.4876494573 -1.7511800085 -1.0115739509 0 -5.0205771194 -2.5974659267 -1.5275774308 0 -5.49148374 -1.0677348745 -2.3062641852