Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization triflumizole_E CONF41 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1494,1.5249,-.0916;-1.0623,-2.9059,-.5737;-.5734,-2.1264,1.3718;-2.5692,-2.805,.9536;2.1945,1.4986,1.4401;2.5846,-.6897,-.4351;.3703,-.4132,-.8372;4.7183,-1.2599,-.3728;1.3346,-.2206,-.0457;1.2634,.4719,1.3048;1.9508,2.6134,.6094;-.9164,.0467,-.5979;3.0576,3.6283,.8026;-1.8944,-.7757,-.026;-1.2835,1.3231,-1.0193;-3.1945,-.315,.1272;2.875,-1.2695,-1.6555;4.4285,3.1181,.3808;3.7529,-.7202,.2927;-1.5277,-2.1588,.4253;-2.5771,1.7844,-.8633;-3.5307,.9613,-.2882;4.1851,-1.6052,-1.5902;1.4681,-.2612,2.0895;.2377,.8277,1.4574;.9744,3.0561,.8516;1.9143,2.3128,-.4492;2.7943,4.5122,.216;3.0751,3.9491,1.8472;-.5383,1.9541,-1.4852;-3.9522,-.9438,.5718;2.1267,-1.3861,-2.418;4.4286,2.7955,-.6616;5.1819,3.8986,.4832;4.7494,2.2712,.985;3.8322,-.3266,1.2918;-2.8424,2.7796,-1.1924;4.7836,-2.0798,-2.3508; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941175/Gau-30726.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941175/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF41/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 triflumizole_E CONF41 gas 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7252 1.3316 1.3445 1.3347 1.3926 1.4115 1.3907 1.382 1.3768 1.2623 1.3872 1.2907 1.3732 1.5193 1.0932 1.0964 1.514 1.0992 1.1011 1.4 1.3934 1.5223 1.0931 1.0929 1.3877 1.5004 1.3822 1.082 1.3837 1.0804 1.3539 1.0747 1.0912 1.0896 1.0887 1.0768 1.3848 1.0813 1.078 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 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.1835 125.291 128.4727 106.2068 123.3547 105.7713 117.3589 116.4103 126.23 113.0203 107.4215 111.8839 108.881 108.3952 107.0306 109.1558 109.9845 110.8523 110.57 109.2631 106.9989 121.5811 119.7307 118.5259 113.4736 107.3078 109.2931 109.8333 110.4116 106.2241 120.3012 119.5795 120.119 121.2112 118.8759 119.9101 120.0478 120.6154 119.3367 105.3547 121.7135 132.9278 111.3345 110.8908 111.8621 107.5489 107.4642 107.5323 111.8029 123.0145 125.1799 107.0741 107.3419 112.1491 106.6723 111.2855 112.0037 119.5362 120.1616 120.3016 119.6744 119.9536 120.3718 110.8639 121.3809 127.7552 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|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 67.9477 -171.9308 -54.7473 -177.5292 60.9973 -57.1287 4.5746 -175.7428 -173.1684 6.5143 -178.3669 0.9909 -0.207 179.1509 178.205 -2.3643 0.1233 179.5541 -177.4399 2.9125 -96.3913 88.3071 0.0145 -179.4015 -0.1537 179.9321 52.7447 -66.538 177.3617 -127.6048 113.1126 -2.9877 63.4131 -175.0692 -60.2887 -175.4693 -53.9515 60.8289 -57.9574 63.5603 178.3407 -176.0766 4.121 -0.7202 179.4774 176.3829 -3.0035 0.9382 -178.4482 57.03 176.7363 -63.2262 -63.0646 56.6417 176.6792 -179.8808 -60.1744 59.8631 0.1336 -179.7364 179.9349 0.065 -59.6343 60.286 179.5954 120.563 -119.5168 -0.2073 -0.5593 179.7215 178.8209 -0.8983 -179.9322 0.2607 -0.0606 -179.8677 0.2262 -179.8665 -179.0277 0.8796 -179.8584 -0.0518 -0.1396 179.6669 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|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 627 A 604 A 965 627 2156.2026869605 38 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= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.10D-07 NBFU= 602 Berny optimization. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00486 0.00564 0.00583 0.01027 0.01402 0.01598 0.01644 0.01768 0.01952 0.02032 0.02176 0.02244 0.02264 0.02280 0.02293 0.02296 0.02309 0.02348 0.02453 0.02492 0.02538 0.02678 0.03627 0.03688 0.04811 0.04941 0.05531 0.05581 0.05606 0.05805 0.06564 0.07453 0.08489 0.10634 0.11086 0.11373 0.11871 0.12300 0.13708 0.14374 0.15344 0.15986 0.15996 0.16001 0.16002 0.16004 0.16019 0.16037 0.16068 0.21472 0.21914 0.22118 0.22411 0.23174 0.23500 0.24160 0.24663 0.24750 0.24800 0.24968 0.24993 0.25000 0.25143 0.25498 0.26316 0.26600 0.30054 0.30200 0.30994 0.31750 0.32682 0.33599 0.33773 0.33829 0.34178 0.34484 0.34506 0.34693 0.34834 0.34910 0.35168 0.35760 0.35839 0.35969 0.36077 0.36263 0.36683 0.39883 0.41891 0.43307 0.44828 0.45071 0.46124 0.46654 0.47659 0.48067 0.48215 0.48438 0.48779 0.50272 0.51558 0.53325 0.55433 0.57710 0.58895 0.66363 0.84436 -4.34311604e-08 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31746 2.54879 2.57946 2.54994 2.66702 2.70598 2.64865 2.63723 2.63012 2.40215 2.64302 2.45895 2.62432 2.88746 2.06300 2.06894 2.87109 2.07689 2.08001 2.66151 2.64768 2.89347 2.07088 2.06899 2.63553 2.84742 2.62422 2.04665 2.62361 2.04254 2.57063 2.03133 2.06849 2.06486 2.06213 2.03402 2.63032 2.04575 2.03821 1.99094 2.19421 2.23698 1.85175 2.15114 1.84562 2.05497 2.02673 2.20148 1.97124 1.86813 1.94632 1.90147 1.89051 1.88387 1.89274 1.90643 1.91789 1.94326 1.92084 1.88271 2.13068 2.08453 2.06438 1.97199 1.87997 1.89356 1.92403 1.92657 1.86391 2.10551 2.09252 2.08514 2.11588 2.06984 2.09746 2.08920 2.09597 2.09802 1.84147 2.11235 2.32923 1.93825 1.93799 1.93825 1.88247 1.87819 1.88629 1.95012 2.12961 2.20298 1.85862 1.86933 1.96343 1.85726 1.94725 1.96110 2.08541 2.10244 2.09532 2.08671 2.09071 2.10575 1.93581 2.11505 2.23232 1.19921 -2.99135 -0.93461 -3.05900 1.10343 -0.95871 0.02119 -3.11895 -3.09344 0.04960 -3.12126 0.00494 -0.00173 3.12448 3.12029 -0.05219 0.00147 3.11218 -3.12122 0.01876 -1.57050 1.66380 -0.00057 -3.10970 -0.00059 -3.13840 0.94992 -1.12344 3.11472 -2.19008 2.01974 -0.02529 1.12462 -3.02921 -1.01761 -3.06061 -0.93125 1.08034 -0.97384 1.15552 -3.11607 -3.06894 0.07849 -0.01903 3.12840 3.07665 -0.06133 0.02425 -3.11373 1.02831 3.12283 -1.06100 -1.07612 1.01841 3.11776 -3.13114 -1.03661 1.06274 0.00385 -3.13609 3.13962 -0.00032 -1.03203 1.05557 3.13981 2.11534 -2.08025 0.00399 -0.01410 3.13274 3.12382 -0.01252 -3.13889 0.00682 0.00105 -3.13643 0.00147 3.13896 -3.12196 0.01554 -3.13927 -0.00180 -0.00291 3.13456 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00004 0.00005 -0.00001 -0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00006 -0.00002 -0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00007 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00007 0.00001 -0.00001 -0.00007 0.00005 0.00004 0.00001 0.00002 -0.00006 0.00000 -0.00008 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 0.00011 -0.00001 0.00009 0.00004 0.00013 -0.00014 -0.00008 0.00003 -0.00008 -0.00004 -0.00005 0.00019 0.00022 0.00022 0.00010 0.00013 0.00013 0.00018 0.00019 0.00018 0.00015 0.00016 0.00015 0.00026 0.00027 0.00026 0.00013 -0.00001 0.00007 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 0.00012 0.00010 0.00009 0.00007 0.00005 0.00004 0.00011 0.00009 0.00008 -0.00007 -0.00001 0.00007 0.00013 -0.00003 -0.00004 -0.00003 -0.00017 -0.00018 -0.00017 -0.00005 -0.00002 -0.00005 -0.00002 0.00006 0.00001 -0.00000 -0.00005 0.00003 0.00004 0.00006 0.00007 0.00001 0.00006 -0.00003 0.00002 0.00005 0.00002 -0.00003 0.00004 0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00002 0.00028 0.00022 0.00024 0.00024 0.00024 0.00022 0.00007 -0.00013 -0.00020 -0.00040 -0.00022 -0.00023 0.00000 -0.00000 0.00020 0.00029 -0.00003 0.00006 0.00012 0.00035 -0.00048 -0.00052 0.00004 -0.00005 -0.00004 -0.00001 0.00005 0.00008 0.00008 -0.00016 -0.00014 -0.00014 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 0.00009 0.00009 0.00009 0.00004 0.00006 0.00008 0.00010 -0.00007 -0.00000 -0.00010 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00000 -0.00042 -0.00037 -0.00038 -0.00040 -0.00035 -0.00036 0.00005 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00004 3.31752 2.54881 2.57943 2.54998 2.66705 2.70602 2.64863 2.63723 2.63009 2.40217 2.64303 2.45893 2.62431 2.88743 2.06301 2.06893 2.87108 2.07688 2.07999 2.66151 2.64767 2.89347 2.07087 2.06898 2.63555 2.84736 2.62423 2.04664 2.62359 2.04253 2.57061 2.03133 2.06848 2.06485 2.06212 2.03403 2.63028 2.04574 2.03821 1.99092 2.19419 2.23701 1.85175 2.15115 1.84564 2.05498 2.02674 2.20146 1.97127 1.86812 1.94631 1.90141 1.89053 1.88389 1.89275 1.90642 1.91787 1.94326 1.92083 1.88274 2.13064 2.08455 2.06440 1.97200 1.87997 1.89356 1.92402 1.92657 1.86391 2.10550 2.09251 2.08517 2.11588 2.06985 2.09745 2.08918 2.09598 2.09803 1.84147 2.11233 2.32925 1.93825 1.93798 1.93826 1.88247 1.87819 1.88629 1.95012 2.12961 2.20299 1.85864 1.86929 1.96345 1.85725 1.94728 1.96109 2.08539 2.10245 2.09533 2.08668 2.09069 2.10580 1.93579 2.11504 2.23234 1.19949 -2.99113 -0.93437 -3.05877 1.10367 -0.95849 0.02127 -3.11908 -3.09364 0.04920 -3.12148 0.00471 -0.00172 3.12447 3.12049 -0.05190 0.00144 3.11224 -3.12110 0.01911 -1.57098 1.66328 -0.00053 -3.10975 -0.00063 -3.13841 0.94998 -1.12336 3.11479 -2.19025 2.01960 -0.02543 1.12469 -3.02914 -1.01754 -3.06054 -0.93119 1.08041 -0.97375 1.15561 -3.11598 -3.06890 0.07856 -0.01895 3.12850 3.07659 -0.06133 0.02415 -3.11376 1.02830 3.12282 -1.06101 -1.07613 1.01839 3.11774 -3.13115 -1.03663 1.06272 0.00383 -3.13608 3.13959 -0.00032 -1.03245 1.05520 3.13944 2.11494 -2.08060 0.00364 -0.01405 3.13277 3.12381 -0.01255 -3.13892 0.00679 0.00099 -3.13649 0.00149 3.13895 -3.12193 0.01553 -3.13926 -0.00179 -0.00287 3.13460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001659 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.952770e-08 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7555 1.3488 1.365 1.3494 1.4113 1.4319 1.4016 1.3956 1.3918 1.2712 1.3986 1.3012 1.3887 1.528 1.0917 1.0948 1.5193 1.099 1.1007 1.4084 1.4011 1.5312 1.0959 1.0949 1.3947 1.5068 1.3887 1.083 1.3884 1.0809 1.3603 1.0749 1.0946 1.0927 1.0912 1.0764 1.3919 1.0826 1.0786 -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 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0727 125.7191 128.1694 106.0977 123.2515 105.7464 117.7412 116.1233 126.1354 112.9437 107.0361 111.5162 108.946 108.3183 107.9376 108.4463 109.2302 109.8871 111.3407 110.056 107.8715 122.0788 119.4347 118.2802 112.9864 107.7144 108.4931 110.2385 110.3846 106.7941 120.6368 119.8924 119.47 121.231 118.5932 120.1755 119.7025 120.09 120.2074 105.5083 121.0289 133.4551 111.0537 111.0388 111.0533 107.8574 107.6123 108.0765 111.7339 122.0179 126.2216 106.4913 107.1045 112.4964 106.4131 111.5695 112.3627 119.4854 120.4608 120.0531 119.5598 119.7889 120.6508 110.9136 121.1836 127.9024 -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|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 68.7098 -171.392 -53.5493 -175.2679 63.2221 -54.9301 1.2143 -178.7027 -177.2412 2.8419 -178.8351 0.2832 -0.0988 179.0194 178.7792 -2.9904 0.0843 178.3147 -178.8327 1.0749 -89.9832 95.3287 -0.0326 -178.1727 -0.0339 -179.8173 54.4265 -64.3686 178.4601 -125.4825 115.7225 -1.4488 64.436 -173.5609 -58.305 -175.3599 -53.3567 61.8992 -55.7968 66.2063 -178.5378 -175.8374 4.4974 -1.0905 179.2443 176.2792 -3.5139 1.3896 -178.4035 58.9175 178.9252 -60.7907 -61.6572 58.3504 178.6345 -179.4012 -59.3936 60.8906 0.2205 -179.6848 179.8872 -0.0181 -59.1308 60.4796 179.8979 121.2001 -119.1895 0.2288 -0.8079 179.493 178.982 -0.7171 -179.8449 0.3906 0.0603 -179.7042 0.0842 179.8493 -178.875 0.8902 -179.8671 -0.1031 -0.1668 -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|-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 -0.0425293625 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 0 0 0 0 0 0 0 0 0 330.62820959999976 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0.000000 2.866855 6.027628 6.021289 6.013894 5.967748 6.572020 4.566298 8.713524 5.349185 5.461532 5.238298 3.411522 6.422088 3.871599 2.150490 3.394437 7.110875 7.512182 7.710796 5.378324 1.082565 2.149091 8.387489 6.354403 4.653990 4.522245 4.868171 6.203293 6.957982 2.481903 4.285500 6.677236 7.283357 8.374312 7.945025 7.846297 0.000000 10.914683 6.208248 6.570192 8.157320 5.872848 3.250014 5.001280 2.154764 4.577745 5.710244 6.339653 6.392185 6.814735 7.249584 7.159600 8.608652 2.194639 5.888689 3.165852 6.950251 8.529080 9.167626 1.078572 5.828812 6.637149 7.277719 5.721454 7.475247 7.553195 6.813663 9.337428 2.763165 5.260602 6.608386 5.382767 4.178147 9.211213 0.000000 C15H15ClF3N3O 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 0 0 0 0 0 0 0 0 0 330.62820959999976 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0.3470194 0.1484510 0.1177752 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= 622 621 621 621 622 MxSgAt= 38 MxSgA2= 38. 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= 604 RedAO= T EigKep= 1.00D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.29D-07 NBFU= 603 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 -4.32644590e-01 1.49909621e+00 -2.60005177e-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 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013610122 0.004768999 0.001656893 0.005744256 -0.009454099 -0.011442714 0.012090843 0.000077771 0.011292589 -0.011554503 -0.007678442 0.005857238 0.008508463 0.000867816 0.006955482 -0.003870553 0.001899056 0.001314767 -0.002337725 -0.003086920 -0.007739587 0.014828239 -0.003342430 0.002249293 0.000372350 0.001008306 0.004518646 -0.007870389 -0.007435772 0.003933858 -0.003024815 0.009123300 -0.006066778 -0.000289694 0.001041450 0.000288646 -0.000252750 0.002849639 0.000807301 -0.001612353 0.000453432 -0.000587624 0.002437530 0.004133877 -0.002979517 -0.004262801 -0.003397798 0.002564468 -0.003936019 -0.003103552 -0.010765986 0.003481027 -0.000841687 -0.000524285 0.001434736 0.005359142 0.015653335 -0.005285815 0.010648381 -0.002843180 0.000365240 0.005214894 -0.002193704 0.005806528 -0.002294791 -0.000501513 0.004388862 -0.005297870 -0.010795305 0.000671938 -0.000274182 -0.000306085 0.000133040 0.000352458 -0.000668345 -0.000950045 -0.000517506 0.001031252 0.000364469 -0.001965112 -0.000256274 -0.000625169 0.001663960 -0.001244805 -0.000401188 -0.000693175 0.001713561 0.000942648 0.000168717 -0.000172505 0.000522329 -0.001425435 0.000437303 -0.000544886 0.000265772 0.000521210 -0.000394300 -0.000755800 -0.002186388 0.001511013 0.001792353 0.000191604 -0.000619938 -0.001846464 0.001301668 -0.001748702 0.001133411 -0.000304998 -0.000739295 0.000916136 -0.000164395 0.000327553 -0.000327835 -0.000545125 0.015653335 0.004811931 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19346061421 -1580.19346577184 -0.000005157626 -1580.19346571978 0.000000052056 -1580.19346584058 -0.000000120806 -1580.19346584637 -0.000000005786 -1580.19346584797 -0.000000001594 -1580.19346584813 -0.000000000163 -1580.19346584818 -0.000000000051 -1580.19346584811 0.000000000072 -1580.19346584807 0.000000000040 -1580.19346585 10 1.574903836741e+03 -8.007092763926e+03 2.706345968869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT94641S 2021-12-10T07:28:45.000 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 30 31 32 33 34 35 36 37 38 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.394846 -0.027913 -0.047490 -0.149468 -0.030190 0.318254 0.254831 -0.082047 -0.442814 -0.738470 -0.135589 -0.294178 -0.415000 -0.627034 0.047695 -0.355734 0.283022 -0.438990 -0.120046 0.692200 -0.643163 0.491128 -0.250017 0.227578 0.164491 0.158051 0.144662 0.148686 0.160262 0.129161 0.158920 0.152788 0.138778 0.144404 0.153135 0.152760 0.152155 0.130335 -0.00000 -101.57126 -24.73028 -24.72682 -24.72425 -19.15789 -14.39839 -14.34551 -14.31082 -10.44872 -10.29990 -10.26139 -10.25982 -10.25766 -10.24184 -10.23904 -10.23160 -10.22135 -10.21867 -10.21318 -10.21146 -10.19994 -10.18378 -10.16569 -9.48579 -7.25048 -7.24054 -7.24026 -1.33365 -1.24720 -1.24269 -1.07407 -1.04609 -0.98558 -0.92395 -0.90128 -0.86301 -0.81491 -0.81087 -0.78067 -0.76695 -0.74020 -0.73187 -0.69410 -0.67397 -0.66387 -0.64208 -0.61710 -0.61231 -0.60976 -0.60760 -0.59286 -0.57897 -0.55587 -0.53774 -0.52763 -0.51727 -0.50620 -0.49700 -0.49100 -0.48936 -0.47974 -0.47778 -0.46428 -0.45537 -0.45389 -0.44903 -0.44732 -0.43906 -0.43675 -0.43087 -0.43010 -0.42285 -0.42173 -0.41302 -0.40419 -0.38535 -0.37458 -0.36761 -0.36348 -0.35497 -0.34612 -0.33501 -0.32735 -0.30244 -0.29876 -0.29035 -0.28819 -0.25410 -0.25120 -0.07070 -0.06082 -0.04666 -0.01481 -0.00300 0.00326 0.00632 0.01144 0.01660 0.01948 0.02422 0.02735 0.03370 0.03603 0.03846 0.04423 0.04626 0.04860 0.05125 0.05434 0.06022 0.06540 0.06650 0.06891 0.07347 0.07595 0.07757 0.08185 0.08958 0.09416 0.09520 0.09809 0.10240 0.10517 0.11144 0.11291 0.11701 0.11791 0.12065 0.12110 0.12492 0.12616 0.13141 0.13741 0.14026 0.14229 0.14423 0.15025 0.15297 0.15377 0.15720 0.16148 0.16468 0.16724 0.16785 0.17258 0.17496 0.17659 0.17934 0.18229 0.18303 0.18558 0.19123 0.19405 0.19774 0.19805 0.20187 0.20422 0.20601 0.20865 0.21415 0.21646 0.22119 0.22186 0.22408 0.22536 0.23119 0.23352 0.23694 0.24105 0.24464 0.24825 0.24876 0.25131 0.25652 0.25925 0.26058 0.26236 0.26694 0.26963 0.27572 0.27683 0.28490 0.28814 0.28961 0.29034 0.29298 0.29850 0.30259 0.30801 0.30935 0.31455 0.31848 0.32077 0.32607 0.33043 0.33766 0.34072 0.34447 0.34888 0.35467 0.35984 0.36374 0.36759 0.37095 0.37735 0.38536 0.39179 0.39843 0.40307 0.41228 0.41375 0.41823 0.42069 0.42630 0.43208 0.43407 0.43522 0.44442 0.44819 0.45143 0.45499 0.46148 0.46746 0.47162 0.48236 0.49103 0.49778 0.50609 0.51654 0.51804 0.52619 0.53275 0.53723 0.54440 0.55121 0.56413 0.56971 0.57049 0.57983 0.58699 0.59373 0.59699 0.60052 0.60367 0.60760 0.61906 0.62884 0.63410 0.63760 0.64512 0.65353 0.65688 0.65922 0.66411 0.67085 0.67385 0.67555 0.68134 0.68677 0.68804 0.69617 0.69734 0.70251 0.70731 0.71733 0.72655 0.73439 0.74013 0.74201 0.74721 0.75633 0.75970 0.76479 0.76971 0.78458 0.78638 0.79483 0.80262 0.81223 0.81890 0.83196 0.83600 0.84188 0.85181 0.85574 0.85886 0.86556 0.87213 0.88032 0.89669 0.90495 0.91477 0.92812 0.93220 0.93646 0.94412 0.94635 0.96264 0.97053 0.97478 0.97720 0.98872 0.99792 1.00183 1.01402 1.02211 1.03026 1.03610 1.04474 1.04755 1.05493 1.06789 1.06889 1.08760 1.09118 1.09492 1.10478 1.11331 1.13708 1.14676 1.15396 1.16631 1.18209 1.18994 1.19383 1.19764 1.21023 1.22896 1.25134 1.25811 1.27182 1.27383 1.28191 1.30301 1.31546 1.32814 1.35030 1.35852 1.36457 1.38873 1.40699 1.40962 1.42649 1.43340 1.43912 1.45260 1.46022 1.46697 1.47343 1.47700 1.48152 1.49398 1.49959 1.51030 1.52510 1.53206 1.53370 1.53858 1.54709 1.55687 1.56280 1.56820 1.57497 1.58655 1.58935 1.59164 1.59941 1.60295 1.60908 1.61409 1.62020 1.63221 1.63547 1.64720 1.65573 1.66447 1.67323 1.69048 1.69576 1.69768 1.70660 1.71269 1.71901 1.72789 1.73601 1.74372 1.75379 1.76417 1.78211 1.79386 1.79496 1.80566 1.81053 1.82060 1.83185 1.84853 1.85331 1.86778 1.87377 1.87752 1.88649 1.89037 1.90043 1.92413 1.94109 1.94452 1.95081 1.96440 1.96953 2.00026 2.01881 2.02338 2.04050 2.05422 2.05713 2.06065 2.07185 2.07859 2.09974 2.10262 2.11414 2.12029 2.13034 2.15208 2.16326 2.17482 2.19126 2.21613 2.23259 2.24351 2.25286 2.25900 2.26677 2.27829 2.28667 2.29985 2.32238 2.33757 2.34342 2.34881 2.37099 2.38659 2.41808 2.42068 2.44256 2.44974 2.48026 2.49527 2.50769 2.51422 2.52715 2.53487 2.54780 2.55040 2.56511 2.56774 2.57847 2.59321 2.59876 2.61550 2.61760 2.62118 2.62923 2.65892 2.66194 2.67589 2.67959 2.68647 2.71158 2.71961 2.72740 2.73398 2.74901 2.75415 2.76446 2.77898 2.79881 2.80494 2.81288 2.81740 2.82264 2.82562 2.84115 2.85097 2.86820 2.87413 2.88618 2.90597 2.91778 2.93684 2.94426 2.95140 2.95503 2.96742 2.98334 2.99710 3.02440 3.03921 3.05625 3.07518 3.07660 3.12112 3.12437 3.14026 3.16193 3.18873 3.21069 3.21535 3.25894 3.29450 3.32171 3.34262 3.37496 3.41088 3.45365 3.48998 3.50860 3.55502 3.59189 3.64158 3.70007 3.70967 3.73860 3.74537 3.74626 3.75337 3.76227 3.77362 3.77711 3.79183 3.80191 3.80856 3.81094 3.81837 3.82917 3.85002 3.89560 3.91227 3.92320 3.94821 3.96056 3.97796 3.99850 4.01698 4.08011 4.08746 4.09933 4.12024 4.13642 4.15796 4.16315 4.17707 4.20882 4.31599 4.43704 4.49955 4.68953 4.76038 4.81786 4.91922 4.93710 4.94020 5.12601 5.22963 5.30767 5.39612 5.68139 6.31987 6.36546 6.38512 6.39344 6.41380 6.49130 6.51549 6.73088 6.76316 9.77081 23.48275 23.60171 23.78997 23.83450 23.84345 23.88744 23.89858 23.91304 23.93501 23.95632 23.97765 24.00825 24.05745 24.13931 24.18769 25.82486 26.13602 26.60765 35.51193 35.67286 35.71450 49.93670 66.75824 66.77297 66.83198 215.76227 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 30 31 32 33 34 35 36 37 38 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.401674 -0.036099 -0.048446 -0.140956 -0.047008 0.314564 0.296792 -0.080257 -0.478943 -0.703204 -0.124103 -1.339667 -0.406472 -0.299869 0.128566 -0.247444 0.262498 -0.439801 -0.144268 0.700777 -0.581691 0.908779 -0.241962 0.232846 0.162093 0.159977 0.143693 0.149406 0.161865 0.131478 0.164497 0.154516 0.139324 0.145487 0.153907 0.158412 0.155389 0.133647 -0.00000 -4.90476396e-01 1.47813164e+00 -3.11497283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2467 3.7570 -0.7917 4.0369 -162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152 -15.2915 6.5198 8.7717 6.2563 -2.0868 -0.3152 -116.1514 3.6800 16.7578 -0.1344 13.9270 1.5585 1.4199 -17.4622 -10.6718 12.1135 -8672.6133 -2924.5593 -830.5428 323.4637 -91.8657 87.3313 -22.7041 -34.1573 -18.8929 -1829.8895 -1429.2521 -605.3134 40.6492 -17.6926 -31.3149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1580.1934658 4.355E-9 1.267E-5 -11.8565167,5.3756429,6.4808737,3.8118833,-1.131065,-0.4335862 C01 [X(C15H15Cl1F3N3O1)] -0.5743686 1.4676462 -0.1964334 -0.000015752 0.000004505 0.000003353 -0.000009585 0.000001851 0.000004258 -0.000010812 -0.000001126 -0.000009688 0.000008615 0.000004361 -0.000005296 0.000013822 -0.000018228 0.000024696 -0.000020525 0.000005299 0.000028914 -0.000016404 -0.000016558 -0.000003947 -0.000030552 0.000011097 0.000011723 0.000046228 0.000012545 0.000005141 -0.000013961 -0.000016349 -0.000022525 -0.000010029 0.000044526 -0.000023364 -0.000023089 0.000011529 -0.000006838 -0.000006421 -0.000008570 -0.000004191 0.000024783 -0.000023988 0.000002476 0.000005530 0.000000209 0.000008477 -0.000027206 0.000015703 -0.000002771 0.000013791 -0.000003135 -0.000000934 -0.000001880 0.000000140 -0.000000885 0.000023976 -0.000007283 -0.000026917 0.000014103 0.000002067 0.000006434 -0.000016739 0.000009118 -0.000001369 0.000037105 -0.000017682 -0.000000453 -0.000004447 -0.000000363 -0.000013406 0.000001005 -0.000003129 0.000002437 0.000002991 -0.000001333 0.000004379 0.000004906 -0.000003923 0.000001613 0.000003154 -0.000002662 0.000008503 0.000001964 0.000001579 0.000002846 0.000000543 -0.000000532 -0.000001874 -0.000001014 -0.000000364 0.000000575 0.000001620 0.000002288 0.000001080 -0.000001390 -0.000001326 0.000001707 0.000000378 0.000002125 0.000001997 -0.000000823 -0.000001343 -0.000000114 0.000002275 0.000001939 -0.000001997 -0.000000253 -0.000002866 0.000003194 0.000000509 -0.000002289 0.000003176 0.000003587 0.000002165 -0.000000408 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.201,1.5361,-.113;-1.0216,-2.8978,-.4722;-.5126,-2.0114,1.4469;-2.5293,-2.735,1.0805;2.1912,1.4628,1.4741;2.6039,-.7044,-.4668;.3815,-.3719,-.9022;4.7639,-1.2517,-.3885;1.3424,-.2299,-.0822;1.2596,.4172,1.2996;1.9204,2.6247,.6822;-.9174,.0797,-.6472;3.0558,3.6152,.8778;-1.8801,-.7303,-.0141;-1.3173,1.3335,-1.1279;-3.1906,-.2817,.1481;2.911,-1.3036,-1.6892;4.3988,3.0956,.3575;3.783,-.7099,.2727;-1.4937,-2.0925,.5013;-2.6198,1.7859,-.9629;-3.5513,.9735,-.3229;4.2306,-1.6255,-1.6151;1.4793,-.3369,2.0578;.2329,.7638,1.4563;.9568,3.0552,.9888;1.8427,2.3445,-.3794;2.7822,4.5422,.3615;3.127,3.8558,1.9435;-.5876,1.9495,-1.6388;-3.9211,-.9086,.6398;2.1586,-1.4377,-2.4451;4.3429,2.8614,-.7103;5.1875,3.8389,.4966;4.6959,2.1849,.8801;3.8409,-.2794,1.2575;-2.9132,2.7604,-1.3321;4.8381,-2.1077,-2.3646; Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization triflumizole_E CONF41 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.201,1.5361,-.113;-1.0216,-2.8978,-.4722;-.5126,-2.0114,1.4469;-2.5293,-2.735,1.0805;2.1912,1.4628,1.4741;2.6039,-.7044,-.4668;.3815,-.3719,-.9022;4.7639,-1.2517,-.3885;1.3424,-.2299,-.0822;1.2596,.4172,1.2996;1.9204,2.6247,.6822;-.9174,.0797,-.6472;3.0558,3.6152,.8778;-1.8801,-.7303,-.0141;-1.3173,1.3335,-1.1279;-3.1906,-.2817,.1481;2.911,-1.3036,-1.6892;4.3988,3.0956,.3575;3.783,-.7099,.2727;-1.4937,-2.0925,.5013;-2.6198,1.7859,-.9629;-3.5513,.9735,-.3229;4.2306,-1.6255,-1.6151;1.4793,-.3369,2.0578;.2329,.7638,1.4563;.9568,3.0552,.9888;1.8427,2.3445,-.3794;2.7822,4.5422,.3615;3.127,3.8558,1.9435;-.5876,1.9495,-1.6388;-3.9211,-.9086,.6398;2.1586,-1.4377,-2.4451;4.3429,2.8614,-.7103;5.1875,3.8389,.4966;4.6959,2.1849,.8801;3.8409,-.2794,1.2575;-2.9132,2.7604,-1.3321;4.8381,-2.1077,-2.3646; Optimization triflumizole_E CONF41 gas 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 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF41/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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7555 1.3488 1.365 1.3494 1.4113 1.4319 1.4016 1.3956 1.3918 1.2712 1.3986 1.3012 1.3887 1.528 1.0917 1.0948 1.5193 1.099 1.1007 1.4084 1.4011 1.5312 1.0959 1.0949 1.3947 1.5068 1.3887 1.083 1.3884 1.0809 1.3603 1.0749 1.0946 1.0927 1.0912 1.0764 1.3919 1.0826 1.0786 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 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0727 125.7191 128.1694 106.0977 123.2515 105.7464 117.7412 116.1233 126.1354 112.9437 107.0361 111.5162 108.946 108.3183 107.9376 108.4463 109.2302 109.8871 111.3407 110.056 107.8715 122.0788 119.4347 118.2802 112.9864 107.7144 108.4931 110.2385 110.3846 106.7941 120.6368 119.8924 119.47 121.231 118.5932 120.1755 119.7025 120.09 120.2074 105.5083 121.0289 133.4551 111.0537 111.0388 111.0533 107.8574 107.6123 108.0765 111.7339 122.0179 126.2216 106.4913 107.1045 112.4964 106.4131 111.5695 112.3627 119.4854 120.4608 120.0531 119.5598 119.7889 120.6508 110.9136 121.1836 127.9024 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|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 68.7098 -171.392 -53.5493 -175.2679 63.2221 -54.9301 1.2143 -178.7027 -177.2412 2.8419 -178.8351 0.2832 -0.0988 179.0194 178.7792 -2.9904 0.0843 178.3147 -178.8327 1.0749 -89.9832 95.3287 -0.0326 -178.1727 -0.0339 -179.8173 54.4265 -64.3686 178.4601 -125.4825 115.7225 -1.4488 64.436 -173.5609 -58.305 -175.3599 -53.3567 61.8992 -55.7968 66.2063 -178.5378 -175.8374 4.4974 -1.0905 179.2443 176.2792 -3.5139 1.3896 -178.4035 58.9175 178.9252 -60.7907 -61.6572 58.3504 178.6345 -179.4012 -59.3936 60.8906 0.2205 -179.6848 179.8872 -0.0181 -59.1308 60.4796 179.8979 121.2001 -119.1895 0.2288 -0.8079 179.493 178.982 -0.7171 -179.8449 0.3906 0.0603 -179.7042 0.0842 179.8493 -178.875 0.8902 -179.8671 -0.1031 -0.1668 179.5972 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|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. 0.00151 0.00220 0.00273 0.00394 0.00418 0.00670 0.00744 0.00860 0.01169 0.01294 0.01660 0.01786 0.01796 0.01984 0.02118 0.02257 0.02595 0.02627 0.02689 0.02735 0.03000 0.03527 0.03695 0.03862 0.04519 0.04595 0.04875 0.05112 0.05594 0.05848 0.05872 0.06462 0.07201 0.07551 0.09787 0.09818 0.10334 0.10649 0.10802 0.11275 0.11812 0.11846 0.11970 0.12183 0.12292 0.12917 0.13199 0.13640 0.14121 0.15853 0.16077 0.16508 0.18309 0.18834 0.19049 0.19436 0.20256 0.21541 0.21972 0.22543 0.22935 0.23502 0.23600 0.23859 0.23980 0.24251 0.24522 0.25459 0.27242 0.28317 0.28950 0.30635 0.31131 0.31248 0.31595 0.32107 0.32572 0.33074 0.33130 0.33374 0.33531 0.33811 0.33927 0.34504 0.35332 0.35749 0.35839 0.36095 0.36512 0.36908 0.37168 0.37807 0.38576 0.38928 0.39819 0.39968 0.42403 0.43001 0.44510 0.45795 0.46487 0.47035 0.48310 0.49990 0.50628 0.51915 0.58891 0.75865 Angle between quadratic step and forces= 75.81 degrees. 1 2 0.00108407 0.00000066 0.00000039 0.00000000 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31746 2.54879 2.57946 2.54994 2.66702 2.70598 2.64865 2.63723 2.63012 2.40215 2.64302 2.45895 2.62432 2.88746 2.06300 2.06894 2.87109 2.07689 2.08001 2.66151 2.64768 2.89347 2.07088 2.06899 2.63553 2.84742 2.62422 2.04665 2.62361 2.04254 2.57063 2.03133 2.06849 2.06486 2.06213 2.03402 2.63032 2.04575 2.03821 1.99094 2.19421 2.23698 1.85175 2.15114 1.84562 2.05497 2.02673 2.20148 1.97124 1.86813 1.94632 1.90147 1.89051 1.88387 1.89274 1.90643 1.91789 1.94326 1.92084 1.88271 2.13068 2.08453 2.06438 1.97199 1.87997 1.89356 1.92403 1.92657 1.86391 2.10551 2.09252 2.08514 2.11588 2.06984 2.09746 2.08920 2.09597 2.09802 1.84147 2.11235 2.32923 1.93825 1.93799 1.93825 1.88247 1.87819 1.88629 1.95012 2.12961 2.20298 1.85862 1.86933 1.96343 1.85726 1.94725 1.96110 2.08541 2.10244 2.09532 2.08671 2.09071 2.10575 1.93581 2.11505 2.23232 1.19921 -2.99135 -0.93461 -3.05900 1.10343 -0.95871 0.02119 -3.11895 -3.09344 0.04960 -3.12126 0.00494 -0.00173 3.12448 3.12029 -0.05219 0.00147 3.11218 -3.12122 0.01876 -1.57050 1.66380 -0.00057 -3.10970 -0.00059 -3.13840 0.94992 -1.12344 3.11472 -2.19008 2.01974 -0.02529 1.12462 -3.02921 -1.01761 -3.06061 -0.93125 1.08034 -0.97384 1.15552 -3.11607 -3.06894 0.07849 -0.01903 3.12840 3.07665 -0.06133 0.02425 -3.11373 1.02831 3.12283 -1.06100 -1.07612 1.01841 3.11776 -3.13114 -1.03661 1.06274 0.00385 -3.13609 3.13962 -0.00032 -1.03203 1.05557 3.13981 2.11534 -2.08025 0.00399 -0.01410 3.13274 3.12382 -0.01252 -3.13889 0.00682 0.00105 -3.13643 0.00147 3.13896 -3.12196 0.01554 -3.13927 -0.00180 -0.00291 3.13456 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 -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 -0.00001 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 0.00000 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 0.00010 -0.00000 -0.00007 -0.00000 0.00007 0.00016 -0.00007 0.00003 0.00000 0.00004 0.00004 -0.00006 0.00001 -0.00007 0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00003 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00001 0.00005 -0.00003 0.00002 0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00003 -0.00000 -0.00006 0.00008 -0.00003 -0.00003 -0.00006 -0.00006 0.00006 0.00003 0.00005 -0.00007 0.00002 0.00005 0.00003 0.00005 -0.00003 -0.00002 -0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00004 0.00007 -0.00003 -0.00003 0.00006 0.00054 0.00048 0.00042 0.00064 0.00062 0.00062 0.00009 -0.00020 -0.00040 -0.00069 -0.00038 -0.00042 0.00002 -0.00002 0.00038 0.00052 -0.00004 0.00010 0.00015 0.00047 -0.00061 -0.00064 0.00004 -0.00011 -0.00003 -0.00002 0.00040 0.00045 0.00047 0.00008 0.00012 0.00015 0.00047 0.00050 0.00047 0.00042 0.00045 0.00042 0.00054 0.00057 0.00054 0.00010 0.00008 0.00013 0.00012 -0.00012 -0.00002 -0.00015 -0.00005 0.00032 0.00029 0.00029 0.00025 0.00022 0.00022 0.00030 0.00027 0.00027 -0.00003 0.00003 -0.00002 0.00004 -0.00065 -0.00059 -0.00059 -0.00067 -0.00061 -0.00060 0.00008 0.00005 -0.00003 -0.00006 -0.00003 -0.00005 -0.00010 -0.00011 0.00001 -0.00000 0.00005 0.00004 0.00001 0.00003 0.00004 0.00006 0.00010 -0.00000 -0.00007 -0.00000 0.00007 0.00016 -0.00007 0.00003 0.00000 0.00004 0.00004 -0.00006 0.00001 -0.00007 0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00003 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00001 0.00005 -0.00003 0.00002 0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00003 -0.00000 -0.00006 0.00008 -0.00003 -0.00003 -0.00006 -0.00006 0.00006 0.00003 0.00005 -0.00007 0.00002 0.00005 0.00003 0.00005 -0.00003 -0.00002 -0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00004 0.00007 -0.00003 -0.00003 0.00006 0.00054 0.00048 0.00042 0.00064 0.00062 0.00062 0.00009 -0.00020 -0.00040 -0.00069 -0.00038 -0.00042 0.00002 -0.00002 0.00038 0.00052 -0.00004 0.00010 0.00015 0.00047 -0.00061 -0.00064 0.00004 -0.00011 -0.00003 -0.00002 0.00040 0.00045 0.00047 0.00008 0.00012 0.00015 0.00047 0.00050 0.00047 0.00042 0.00045 0.00042 0.00054 0.00057 0.00054 0.00010 0.00008 0.00013 0.00012 -0.00012 -0.00002 -0.00015 -0.00005 0.00032 0.00029 0.00029 0.00025 0.00022 0.00022 0.00030 0.00027 0.00027 -0.00003 0.00003 -0.00002 0.00004 -0.00065 -0.00059 -0.00059 -0.00067 -0.00061 -0.00060 0.00008 0.00005 -0.00003 -0.00006 -0.00003 -0.00005 -0.00010 -0.00011 0.00001 -0.00000 0.00005 0.00004 0.00001 0.00003 0.00004 0.00006 3.31757 2.54879 2.57939 2.54994 2.66709 2.70614 2.64858 2.63726 2.63012 2.40220 2.64306 2.45889 2.62434 2.88739 2.06302 2.06893 2.87104 2.07686 2.07998 2.66149 2.64768 2.89346 2.07088 2.06899 2.63558 2.84738 2.62424 2.04664 2.62357 2.04253 2.57061 2.03133 2.06848 2.06485 2.06213 2.03404 2.63030 2.04574 2.03820 1.99091 2.19420 2.23703 1.85172 2.15116 1.84565 2.05500 2.02673 2.20145 1.97127 1.86811 1.94632 1.90141 1.89059 1.88383 1.89272 1.90637 1.91783 1.94332 1.92087 1.88277 2.13061 2.08455 2.06443 1.97201 1.88002 1.89353 1.92401 1.92657 1.86388 2.10547 2.09253 2.08518 2.11588 2.06984 2.09746 2.08919 2.09598 2.09802 1.84149 2.11232 2.32924 1.93824 1.93799 1.93828 1.88245 1.87820 1.88627 1.95013 2.12961 2.20298 1.85866 1.86930 1.96342 1.85726 1.94728 1.96107 2.08536 2.10246 2.09535 2.08668 2.09067 2.10583 1.93578 2.11502 2.23238 1.19975 -2.99088 -0.93419 -3.05836 1.10405 -0.95809 0.02129 -3.11915 -3.09384 0.04891 -3.12164 0.00452 -0.00171 3.12446 3.12066 -0.05167 0.00143 3.11228 -3.12107 0.01923 -1.57111 1.66315 -0.00053 -3.10981 -0.00062 -3.13842 0.95032 -1.12300 3.11519 -2.19001 2.01986 -0.02514 1.12509 -3.02871 -1.01714 -3.06019 -0.93080 1.08076 -0.97330 1.15609 -3.11553 -3.06884 0.07858 -0.01890 3.12852 3.07653 -0.06135 0.02410 -3.11378 1.02862 3.12312 -1.06071 -1.07587 1.01862 3.11798 -3.13084 -1.03635 1.06301 0.00381 -3.13606 3.13960 -0.00027 -1.03268 1.05497 3.13922 2.11467 -2.08086 0.00339 -0.01403 3.13279 3.12380 -0.01257 -3.13892 0.00677 0.00095 -3.13654 0.00147 3.13896 -3.12190 0.01558 -3.13926 -0.00177 -0.00287 3.13462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.005641 0.001084 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.358869e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2145.6922542495 38 38 38 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 -0.0427617818 0.000000 6.103747 0.000000 6.082715 2.174302 0.000000 5.177320 2.170374 2.173681 0.000000 7.561043 5.755499 4.402522 6.329328 0.000000 8.127794 4.237392 3.883734 5.733023 2.938435 0.000000 5.952114 2.921282 3.000970 4.241261 3.505461 2.288890 0.000000 10.351212 6.015766 5.638102 7.586179 4.178169 2.229690 4.499278 0.000000 6.777562 3.585892 2.992198 4.755815 2.451093 1.401606 1.271165 3.583999 0.000000 6.707181 4.396825 3.010092 4.933560 1.411327 2.486995 2.498263 4.232661 1.527977 0.000000 7.247871 6.362879 5.291343 6.977473 1.431942 3.587501 3.722649 4.925308 3.011125 2.385574 0.000000 4.555833 2.984422 2.986928 3.674972 4.009585 3.612031 1.398625 5.840987 2.349828 2.939886 4.037036 0.000000 8.571937 7.801688 6.687002 8.459245 2.394898 4.546500 5.120226 5.311108 4.317569 3.692048 1.519313 5.532763 0.000000 4.021791 2.375876 2.376102 2.374524 4.858046 4.506862 2.456029 6.674981 3.261835 3.591670 5.117123 1.408412 6.636384 0.000000 4.019208 4.291973 4.297176 4.785235 4.370056 4.468293 2.417693 6.649161 3.257535 3.656857 3.927684 1.401094 5.324752 2.411750 0.000000 2.722900 3.454469 3.442478 2.706524 5.810880 5.842376 3.724458 8.031455 4.539172 4.649592 5.903836 2.435293 7.398354 1.394661 2.783241 0.000000 8.738007 4.414572 4.696551 6.270384 4.263543 1.395560 2.808162 2.264448 2.489174 3.823733 4.694269 4.201906 5.550175 5.107781 5.014748 6.453697 0.000000 9.737016 8.123452 7.168751 9.083929 2.964159 4.282654 5.454272 4.425941 4.538030 4.232754 2.543554 6.194149 1.531158 7.362107 6.163255 8.309626 5.074961 0.000000 9.268457 5.331589 4.639480 6.678215 2.949174 1.391797 3.614458 1.301221 2.512505 2.948231 3.841366 4.854159 4.427282 5.670347 5.670059 6.987831 2.227512 3.855917 0.000000 5.223791 1.348761 1.364991 1.349371 5.212032 4.433326 2.906314 6.376279 3.442855 3.809996 5.825853 2.523748 7.308656 1.506789 3.797706 2.506629 4.982212 7.852296 5.459573 0.000000 2.728954 4.973152 4.966614 4.962081 5.402719 5.808141 3.696994 8.004781 4.531870 4.694841 4.901348 2.430868 6.240688 2.789050 1.388679 2.415630 6.376707 7.260815 6.982169 4.295797 0.000000 1.755527 4.626974 4.612588 4.094751 6.037042 6.381452 4.196803 8.608127 5.045260 5.107518 5.803159 2.800315 7.216221 2.406542 2.401789 1.388352 6.986709 8.256582 7.548530 3.783308 1.391905 0.000000 10.060174 5.523677 5.658889 7.361662 4.820812 2.193909 4.110388 1.388732 3.555206 4.636246 5.355263 5.508773 5.921100 6.380075 6.306523 7.745302 1.360319 5.119401 2.145354 6.120878 7.680579 8.305636 0.000000 7.269576 4.383349 2.673039 4.772335 2.021492 2.788084 3.157185 4.196469 2.147017 1.091694 3.295109 3.637927 4.415444 3.966505 4.556297 5.045615 4.126053 4.816269 2.938108 3.787273 5.516629 5.717694 4.766588 0.000000 5.708474 4.324336 2.873636 4.473548 2.079407 3.387485 2.621841 5.291066 2.141248 1.094836 2.628647 2.493125 4.053811 2.976443 3.066889 3.811184 4.619512 4.898901 4.021811 3.471490 3.877500 4.186890 5.578814 1.768240 0.000000 6.437392 6.441046 5.295290 6.759287 2.072447 4.355030 3.956256 5.911085 3.476689 2.673467 1.099041 3.878533 2.175206 4.835718 3.551990 5.389163 5.476286 3.499663 4.761905 5.721993 4.267573 5.135888 6.277521 3.594708 2.448097 0.000000 7.094888 5.974454 5.277937 6.859041 2.081894 3.143642 3.128404 4.633166 2.639256 2.621678 1.100694 3.580370 2.160286 4.842185 3.401166 5.701685 4.020582 2.764248 3.676787 5.620795 4.534975 5.565794 4.794771 3.641613 2.908495 1.778173 0.000000 8.543579 8.397504 7.415160 9.038092 3.327152 5.314585 5.613268 6.169245 5.004263 4.496035 2.126601 5.883781 1.095864 7.048248 5.414830 7.680527 6.196394 2.169391 5.347334 7.894427 6.207448 7.301888 6.636701 5.327346 4.687637 2.436552 2.502354 0.000000 8.886217 8.285975 6.922254 8.727927 2.611922 5.184450 5.788690 5.848483 4.897006 3.965577 2.135952 6.109644 1.094863 7.066499 5.962175 7.762370 6.313665 2.170489 4.905835 7.668908 6.764362 7.618644 6.627703 4.506240 4.263021 2.502393 3.054413 1.758686 0.000000 4.876680 5.004589 5.021613 5.754091 4.201131 4.313064 2.621233 6.360052 3.301174 3.793983 3.483289 2.142076 4.730985 3.389945 1.083038 3.866159 4.777614 5.492126 5.461518 4.662494 2.147875 3.386432 5.999731 4.812975 3.414503 3.242276 2.765602 4.698834 5.501395 0.000000 2.860359 3.687842 3.672207 2.338120 6.609074 6.621272 4.601951 8.752395 5.355915 5.388127 6.827057 3.413926 8.318478 2.150555 3.864098 1.080865 7.228942 9.237616 7.715306 2.704208 3.394460 2.146116 8.488126 5.612605 4.551816 6.295003 6.696392 8.644210 8.606594 4.946996 0.000000 8.273196 4.017266 4.755264 6.007489 4.875908 2.156298 2.583515 3.324418 2.776414 4.274491 5.132216 3.872571 6.113738 4.766696 4.636396 6.056042 1.074935 5.781318 3.248790 4.738120 5.951620 6.551440 2.239953 4.685014 4.875980 5.781191 4.321055 6.635133 6.943958 4.434516 6.838066 0.000000 9.653912 7.874221 7.209320 9.041795 3.370068 3.974724 5.116990 4.147151 4.353559 4.418205 2.804162 5.950856 2.178708 7.218775 5.877636 8.207913 4.511739 1.094597 3.746211 7.750791 7.049747 8.126051 4.578650 5.107986 5.097606 3.793397 2.574430 2.531686 3.083819 5.099356 9.183041 5.124732 0.000000 10.658103 9.212796 8.223228 10.154161 3.947026 5.314612 6.541055 5.184367 5.628056 5.270833 3.490368 7.260191 2.177071 8.431492 7.157455 9.343147 6.033715 1.092675 4.765987 8.934212 8.203581 9.233069 5.935931 5.798740 5.909756 4.330732 3.766795 2.509664 2.517861 6.440669 10.272554 6.758006 1.767939 0.000000 9.967708 7.768672 6.712597 8.743514 2.673481 3.812934 5.322356 3.663903 4.242978 3.887016 2.817069 6.186564 2.176166 7.248563 6.396533 8.295610 4.685761 1.091233 3.095473 7.533272 7.554789 8.422073 4.578373 4.253539 4.719046 3.840578 3.122913 3.080318 2.526730 5.857980 9.158548 5.533319 1.764018 1.767675 0.000000 9.323627 5.787209 4.689213 6.829402 2.409092 2.164291 4.079238 2.122960 2.835452 2.673978 3.528912 5.137917 3.991045 5.877931 5.907523 7.118506 3.255277 3.537264 1.076359 5.684785 7.136961 7.662412 3.196221 2.494147 3.760984 4.417009 3.682001 5.017193 4.252094 5.741851 7.811856 4.228614 3.740256 4.399250 2.635587 0.000000 2.866855 6.027628 6.021289 6.013894 5.967748 6.572020 4.566298 8.713524 5.349185 5.461532 5.238298 3.411522 6.422088 3.871599 2.150490 3.394437 7.110875 7.512182 7.710796 5.378324 1.082565 2.149091 8.387489 6.354403 4.653990 4.522245 4.868171 6.203293 6.957982 2.481903 4.285500 6.677236 7.283357 8.374312 7.945025 7.846297 0.000000 10.914683 6.208248 6.570192 8.157320 5.872848 3.250014 5.001280 2.154764 4.577745 5.710244 6.339653 6.392185 6.814735 7.249584 7.159600 8.608652 2.194639 5.888689 3.165852 6.950251 8.529080 9.167626 1.078572 5.828812 6.637149 7.277719 5.721454 7.475247 7.553195 6.813663 9.337428 2.763165 5.260602 6.608386 5.382767 4.178147 9.211213 0.000000 C15H15ClF3N3O 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2374,1.7191,-.2751;-1.3134,-2.9561,-.2682;-.7593,-1.9553,1.5808;-2.8128,-2.5909,1.2578;2.1356,1.3541,1.3602;2.4298,-.975,-.4071;.2305,-.553,-.8808;4.5554,-1.6347,-.2735;1.1962,-.4026,-.0679;1.147,.3519,1.2599;1.9323,2.4653,.4802;-1.0415,-.0113,-.6692;3.1211,3.4028,.6069;-2.0495,-.7153,.0176;-1.3692,1.2224,-1.2468;-3.3331,-.183,.1368;2.7052,-1.6822,-1.5782;4.4339,2.7706,.1363;3.6051,-.9898,.3382;-1.7415,-2.0535,.638;-2.6445,1.7584,-1.1251;-3.6216,1.0507,-.4309;4.0045,-2.0708,-1.4713;1.3224,-.353,2.0749;.1412,.7664,1.3832;.9938,2.9712,.7469;1.8411,2.1094,-.5574;2.9012,4.3014,.0196;3.2035,3.7199,1.6516;-.6049,1.7558,-1.7985;-4.0986,-.7286,.6702;1.9481,-1.8315,-2.3265;4.3671,2.4589,-.9108;5.2629,3.4771,.2234;4.6782,1.8873,.7288;3.6851,-.4892,1.2877;-2.8818,2.7165,-1.5695;4.5854,-2.6421,-2.178; 0.3470194 0.1484510 0.1177752 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= 604 RedAO= T EigKep= 1.00D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.29D-07 NBFU= 603 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19346584810 -1580.19346585 1 1.574903836433e+03 -8.007092765395e+03 2.706345970646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.47% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.02D+02 5.45D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.16D+01 1.47D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.57D-01 9.12D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.06D-03 6.56D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.43D-05 3.33D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.50D-08 1.07D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.55D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.89D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.904 -31.761 199.349 -4.487 -1.619 160.972 404.442 -43.145 291.986 -3.101 -10.435 270.165 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88331.900S 2021-12-10T08:30:10.000 -101.57126 -24.73028 -24.72682 -24.72425 -19.15789 -14.39839 -14.34551 -14.31082 -10.44872 -10.29990 -10.26139 -10.25982 -10.25766 -10.24184 -10.23904 -10.23160 -10.22135 -10.21867 -10.21318 -10.21146 -10.19994 -10.18378 -10.16569 -9.48579 -7.25048 -7.24054 -7.24026 -1.33365 -1.24720 -1.24269 -1.07407 -1.04609 -0.98558 -0.92395 -0.90128 -0.86301 -0.81491 -0.81087 -0.78067 -0.76695 -0.74020 -0.73187 -0.69410 -0.67397 -0.66387 -0.64208 -0.61710 -0.61231 -0.60976 -0.60760 -0.59286 -0.57897 -0.55587 -0.53774 -0.52763 -0.51727 -0.50620 -0.49700 -0.49100 -0.48936 -0.47974 -0.47778 -0.46428 -0.45537 -0.45389 -0.44903 -0.44732 -0.43906 -0.43675 -0.43087 -0.43010 -0.42285 -0.42173 -0.41302 -0.40419 -0.38535 -0.37458 -0.36761 -0.36348 -0.35497 -0.34612 -0.33501 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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 30 31 32 33 34 35 36 37 38 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.401674 -0.036099 -0.048446 -0.140956 -0.047008 0.314564 0.296792 -0.080257 -0.478942 -0.703205 -0.124103 -1.339667 -0.406472 -0.299869 0.128566 -0.247444 0.262498 -0.439801 -0.144268 0.700777 -0.581691 0.908779 -0.241962 0.232846 0.162093 0.159977 0.143693 0.149406 0.161865 0.131478 0.164497 0.154516 0.139324 0.145487 0.153907 0.158412 0.155389 0.133647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F F F O N N N C C C C C C C C C C C C C C C 0.401674 -0.036099 -0.048446 -0.140956 -0.047008 0.314564 0.296792 -0.080257 -0.478942 -0.308265 0.179566 -1.339667 -0.095201 -0.299869 0.260045 -0.082948 0.417014 -0.001083 0.014144 0.700777 -0.426302 0.908779 -0.108315 -0.00000 -4.90476771e-01 1.47813118e+00 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Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 330.62820959999976 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF41/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF41 gas 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 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 627 A 604 A 604 965 627 89 89 2145.6922542495 38 38 38 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 -0.0427617818 0.000000 6.103747 0.000000 6.082715 2.174302 0.000000 5.177320 2.170374 2.173681 0.000000 7.561043 5.755499 4.402522 6.329328 0.000000 8.127794 4.237392 3.883734 5.733023 2.938435 0.000000 5.952114 2.921282 3.000970 4.241261 3.505461 2.288890 0.000000 10.351212 6.015766 5.638102 7.586179 4.178169 2.229690 4.499278 0.000000 6.777562 3.585892 2.992198 4.755815 2.451093 1.401606 1.271165 3.583999 0.000000 6.707181 4.396825 3.010092 4.933560 1.411327 2.486995 2.498263 4.232661 1.527977 0.000000 7.247871 6.362879 5.291343 6.977473 1.431942 3.587501 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6.196394 2.169391 5.347334 7.894427 6.207448 7.301888 6.636701 5.327346 4.687637 2.436552 2.502354 0.000000 8.886217 8.285975 6.922254 8.727927 2.611922 5.184450 5.788690 5.848483 4.897006 3.965577 2.135952 6.109644 1.094863 7.066499 5.962175 7.762370 6.313665 2.170489 4.905835 7.668908 6.764362 7.618644 6.627703 4.506240 4.263021 2.502393 3.054413 1.758686 0.000000 4.876680 5.004589 5.021613 5.754091 4.201131 4.313064 2.621233 6.360052 3.301174 3.793983 3.483289 2.142076 4.730985 3.389945 1.083038 3.866159 4.777614 5.492126 5.461518 4.662494 2.147875 3.386432 5.999731 4.812975 3.414503 3.242276 2.765602 4.698834 5.501395 0.000000 2.860359 3.687842 3.672207 2.338120 6.609074 6.621272 4.601951 8.752395 5.355915 5.388127 6.827057 3.413926 8.318478 2.150555 3.864098 1.080865 7.228942 9.237616 7.715306 2.704208 3.394460 2.146116 8.488126 5.612605 4.551816 6.295003 6.696392 8.644210 8.606594 4.946996 0.000000 8.273196 4.017266 4.755264 6.007489 4.875908 2.156298 2.583515 3.324418 2.776414 4.274491 5.132216 3.872571 6.113738 4.766696 4.636396 6.056042 1.074935 5.781318 3.248790 4.738120 5.951620 6.551440 2.239953 4.685014 4.875980 5.781191 4.321055 6.635133 6.943958 4.434516 6.838066 0.000000 9.653912 7.874221 7.209320 9.041795 3.370068 3.974724 5.116990 4.147151 4.353559 4.418205 2.804162 5.950856 2.178708 7.218775 5.877636 8.207913 4.511739 1.094597 3.746211 7.750791 7.049747 8.126051 4.578650 5.107986 5.097606 3.793397 2.574430 2.531686 3.083819 5.099356 9.183041 5.124732 0.000000 10.658103 9.212796 8.223228 10.154161 3.947026 5.314612 6.541055 5.184367 5.628056 5.270833 3.490368 7.260191 2.177071 8.431492 7.157455 9.343147 6.033715 1.092675 4.765987 8.934212 8.203581 9.233069 5.935931 5.798740 5.909756 4.330732 3.766795 2.509664 2.517861 6.440669 10.272554 6.758006 1.767939 0.000000 9.967708 7.768672 6.712597 8.743514 2.673481 3.812934 5.322356 3.663903 4.242978 3.887016 2.817069 6.186564 2.176166 7.248563 6.396533 8.295610 4.685761 1.091233 3.095473 7.533272 7.554789 8.422073 4.578373 4.253539 4.719046 3.840578 3.122913 3.080318 2.526730 5.857980 9.158548 5.533319 1.764018 1.767675 0.000000 9.323627 5.787209 4.689213 6.829402 2.409092 2.164291 4.079238 2.122960 2.835452 2.673978 3.528912 5.137917 3.991045 5.877931 5.907523 7.118506 3.255277 3.537264 1.076359 5.684785 7.136961 7.662412 3.196221 2.494147 3.760984 4.417009 3.682001 5.017193 4.252094 5.741851 7.811856 4.228614 3.740256 4.399250 2.635587 0.000000 2.866855 6.027628 6.021289 6.013894 5.967748 6.572020 4.566298 8.713524 5.349185 5.461532 5.238298 3.411522 6.422088 3.871599 2.150490 3.394437 7.110875 7.512182 7.710796 5.378324 1.082565 2.149091 8.387489 6.354403 4.653990 4.522245 4.868171 6.203293 6.957982 2.481903 4.285500 6.677236 7.283357 8.374312 7.945025 7.846297 0.000000 10.914683 6.208248 6.570192 8.157320 5.872848 3.250014 5.001280 2.154764 4.577745 5.710244 6.339653 6.392185 6.814735 7.249584 7.159600 8.608652 2.194639 5.888689 3.165852 6.950251 8.529080 9.167626 1.078572 5.828812 6.637149 7.277719 5.721454 7.475247 7.553195 6.813663 9.337428 2.763165 5.260602 6.608386 5.382767 4.178147 9.211213 0.000000 C15H15ClF3N3O 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2374,1.7191,-.2751;-1.3134,-2.9561,-.2682;-.7593,-1.9553,1.5808;-2.8128,-2.5909,1.2578;2.1356,1.3541,1.3602;2.4298,-.975,-.4071;.2305,-.553,-.8808;4.5554,-1.6347,-.2735;1.1962,-.4026,-.0679;1.147,.3519,1.2599;1.9323,2.4653,.4802;-1.0415,-.0113,-.6692;3.1211,3.4028,.6069;-2.0495,-.7153,.0176;-1.3692,1.2224,-1.2468;-3.3331,-.183,.1368;2.7052,-1.6822,-1.5782;4.4339,2.7706,.1363;3.6051,-.9898,.3382;-1.7415,-2.0535,.638;-2.6445,1.7584,-1.1251;-3.6216,1.0507,-.4309;4.0045,-2.0708,-1.4713;1.3224,-.353,2.0749;.1412,.7664,1.3832;.9938,2.9712,.7469;1.8411,2.1094,-.5574;2.9012,4.3014,.0196;3.2035,3.7199,1.6516;-.6049,1.7558,-1.7985;-4.0986,-.7286,.6702;1.9481,-1.8315,-2.3265;4.3671,2.4589,-.9108;5.2629,3.4771,.2234;4.6782,1.8873,.7288;3.6851,-.4892,1.2877;-2.8818,2.7165,-1.5695;4.5854,-2.6421,-2.178; 0.3470194 0.1484510 0.1177752 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= 604 RedAO= T EigKep= 1.00D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.29D-07 NBFU= 603 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19346584800 -1580.19346584827 -0.000000000272 -1580.19346585 2 1.574903836688e+03 -8.007092767418e+03 2.706345972413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1134.500S 2021-12-10T08:30:58.000 -101.57126 -24.73028 -24.72682 -24.72425 -19.15789 -14.39839 -14.34551 -14.31082 -10.44872 -10.29990 -10.26139 -10.25982 -10.25766 -10.24184 -10.23904 -10.23160 -10.22135 -10.21867 -10.21318 -10.21146 -10.19994 -10.18378 -10.16569 -9.48579 -7.25048 -7.24054 -7.24026 -1.33365 -1.24720 -1.24269 -1.07407 -1.04609 -0.98558 -0.92395 -0.90128 -0.86301 -0.81491 -0.81087 -0.78067 -0.76695 -0.74020 -0.73187 -0.69410 -0.67397 -0.66387 -0.64208 -0.61710 -0.61231 -0.60976 -0.60760 -0.59286 -0.57897 -0.55587 -0.53774 -0.52763 -0.51727 -0.50620 -0.49700 -0.49100 -0.48936 -0.47974 -0.47778 -0.46428 -0.45537 -0.45389 -0.44903 -0.44732 -0.43906 -0.43675 -0.43087 -0.43010 -0.42285 -0.42173 -0.41302 -0.40419 -0.38535 -0.37458 -0.36761 -0.36348 -0.35497 -0.34612 -0.33501 -0.32735 -0.30244 -0.29876 -0.29035 -0.28819 -0.25410 -0.25120 -0.07070 -0.06082 -0.04666 -0.01481 -0.00300 0.00326 0.00632 0.01144 0.01660 0.01948 0.02422 0.02735 0.03370 0.03603 0.03846 0.04423 0.04626 0.04860 0.05125 0.05434 0.06022 0.06540 0.06650 0.06891 0.07347 0.07595 0.07757 0.08185 0.08958 0.09416 0.09520 0.09809 0.10240 0.10517 0.11144 0.11291 0.11701 0.11791 0.12065 0.12110 0.12492 0.12616 0.13141 0.13741 0.14026 0.14229 0.14423 0.15025 0.15297 0.15377 0.15720 0.16148 0.16468 0.16724 0.16785 0.17258 0.17496 0.17659 0.17934 0.18229 0.18303 0.18558 0.19123 0.19405 0.19774 0.19805 0.20187 0.20422 0.20601 0.20865 0.21415 0.21646 0.22119 0.22186 0.22408 0.22536 0.23119 0.23352 0.23694 0.24105 0.24464 0.24825 0.24876 0.25131 0.25652 0.25925 0.26058 0.26236 0.26694 0.26963 0.27572 0.27683 0.28490 0.28814 0.28961 0.29034 0.29298 0.29850 0.30259 0.30801 0.30935 0.31455 0.31848 0.32077 0.32607 0.33043 0.33766 0.34072 0.34447 0.34888 0.35467 0.35984 0.36374 0.36759 0.37095 0.37735 0.38536 0.39179 0.39843 0.40307 0.41228 0.41375 0.41823 0.42069 0.42630 0.43208 0.43407 0.43522 0.44442 0.44819 0.45143 0.45499 0.46148 0.46746 0.47162 0.48236 0.49103 0.49778 0.50609 0.51654 0.51804 0.52619 0.53275 0.53723 0.54440 0.55121 0.56413 0.56971 0.57049 0.57983 0.58699 0.59373 0.59699 0.60052 0.60367 0.60760 0.61906 0.62884 0.63410 0.63760 0.64512 0.65353 0.65688 0.65922 0.66411 0.67085 0.67385 0.67555 0.68134 0.68677 0.68804 0.69617 0.69734 0.70251 0.70731 0.71733 0.72655 0.73439 0.74013 0.74201 0.74721 0.75633 0.75970 0.76479 0.76971 0.78458 0.78638 0.79483 0.80262 0.81223 0.81890 0.83196 0.83600 0.84188 0.85181 0.85574 0.85886 0.86556 0.87213 0.88032 0.89669 0.90495 0.91477 0.92812 0.93220 0.93646 0.94412 0.94635 0.96264 0.97053 0.97478 0.97720 0.98872 0.99792 1.00183 1.01402 1.02211 1.03026 1.03610 1.04474 1.04755 1.05493 1.06789 1.06889 1.08760 1.09118 1.09492 1.10478 1.11331 1.13708 1.14676 1.15396 1.16631 1.18209 1.18994 1.19383 1.19764 1.21023 1.22896 1.25134 1.25811 1.27182 1.27383 1.28191 1.30301 1.31546 1.32814 1.35030 1.35852 1.36457 1.38873 1.40699 1.40962 1.42649 1.43340 1.43912 1.45260 1.46022 1.46697 1.47343 1.47700 1.48152 1.49398 1.49959 1.51030 1.52510 1.53206 1.53370 1.53858 1.54709 1.55687 1.56280 1.56820 1.57497 1.58655 1.58935 1.59164 1.59941 1.60295 1.60908 1.61409 1.62020 1.63221 1.63547 1.64720 1.65573 1.66447 1.67323 1.69048 1.69576 1.69768 1.70660 1.71269 1.71901 1.72789 1.73601 1.74372 1.75379 1.76417 1.78211 1.79386 1.79496 1.80566 1.81053 1.82060 1.83185 1.84853 1.85331 1.86778 1.87377 1.87752 1.88649 1.89037 1.90043 1.92413 1.94109 1.94452 1.95081 1.96440 1.96953 2.00026 2.01881 2.02338 2.04050 2.05422 2.05713 2.06065 2.07185 2.07859 2.09974 2.10262 2.11414 2.12029 2.13034 2.15208 2.16326 2.17482 2.19126 2.21613 2.23259 2.24351 2.25286 2.25900 2.26677 2.27829 2.28667 2.29985 2.32238 2.33757 2.34342 2.34881 2.37099 2.38659 2.41808 2.42068 2.44256 2.44974 2.48026 2.49527 2.50769 2.51422 2.52715 2.53487 2.54780 2.55040 2.56511 2.56774 2.57847 2.59321 2.59876 2.61550 2.61760 2.62118 2.62923 2.65892 2.66194 2.67589 2.67959 2.68647 2.71158 2.71961 2.72740 2.73398 2.74901 2.75415 2.76446 2.77898 2.79881 2.80494 2.81288 2.81740 2.82264 2.82562 2.84115 2.85097 2.86820 2.87413 2.88618 2.90597 2.91778 2.93684 2.94426 2.95140 2.95503 2.96742 2.98334 2.99710 3.02440 3.03921 3.05625 3.07518 3.07660 3.12112 3.12437 3.14026 3.16193 3.18873 3.21069 3.21535 3.25894 3.29450 3.32171 3.34262 3.37496 3.41088 3.45365 3.48998 3.50860 3.55502 3.59189 3.64158 3.70007 3.70967 3.73860 3.74537 3.74626 3.75337 3.76227 3.77362 3.77711 3.79183 3.80191 3.80856 3.81094 3.81837 3.82917 3.85002 3.89560 3.91227 3.92320 3.94821 3.96056 3.97796 3.99850 4.01698 4.08011 4.08746 4.09933 4.12024 4.13642 4.15796 4.16315 4.17707 4.20882 4.31599 4.43704 4.49955 4.68953 4.76038 4.81786 4.91922 4.93710 4.94020 5.12601 5.22963 5.30767 5.39612 5.68139 6.31987 6.36546 6.38512 6.39344 6.41380 6.49130 6.51549 6.73088 6.76316 9.77081 23.48275 23.60171 23.78997 23.83450 23.84345 23.88744 23.89858 23.91304 23.93501 23.95632 23.97765 24.00825 24.05745 24.13931 24.18769 25.82486 26.13602 26.60765 35.51193 35.67286 35.71450 49.93670 66.75824 66.77297 66.83198 215.76227 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 30 31 32 33 34 35 36 37 38 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.401674 -0.036099 -0.048446 -0.140956 -0.047008 0.314564 0.296792 -0.080257 -0.478943 -0.703204 -0.124103 -1.339667 -0.406472 -0.299869 0.128566 -0.247444 0.262498 -0.439801 -0.144268 0.700777 -0.581691 0.908779 -0.241962 0.232846 0.162093 0.159977 0.143693 0.149406 0.161865 0.131478 0.164497 0.154516 0.139324 0.145487 0.153907 0.158412 0.155389 0.133647 -0.00000 -1.2467 3.7570 -0.7917 4.0369 -162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152 -15.2915 6.5198 8.7717 6.2563 -2.0868 -0.3152 -116.1514 3.6800 16.7578 -0.1344 13.9270 1.5585 1.4199 -17.4622 -10.6718 12.1135 -8672.6133 -2924.5593 -830.5428 323.4637 -91.8657 87.3313 -22.7041 -34.1573 -18.8929 -1829.8895 -1429.2521 -605.3134 40.6492 -17.6926 -31.3149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 PAULAPLA 2021-12-10T00:00:00.000 0 Wavefunction triflumizole_E CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1934658 RMSD=3.970e-09 Dipole=-0.5743687,1.4676461,-0.1964333 Quadrupole=-11.8565181,5.3756434,6.4808747,3.8118856,-1.131065,-0.433586 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2009762804 1.536134808 -0.1130285629 0 -1.0216283499 -2.8978031286 -0.4721627334 0 -0.5126194024 -2.0114423509 1.446916312 0 -2.5293342711 -2.7349781864 1.0805228977 0 2.191242697 1.4628332307 1.4741361171 0 2.6038903462 -0.7043859783 -0.4668129425 0 0.3815204561 -0.3719080929 -0.9021816291 0 4.7639423901 -1.2517113119 -0.3885397574 0 1.3423926416 -0.2298562447 -0.0821784727 0 1.2595839751 0.4171860393 1.2995569701 0 1.920419512 2.6247008513 0.6821914725 0 -0.9174038459 0.0796602977 -0.647165657 0 3.0557796947 3.6151581328 0.8778056162 0 -1.8801018213 -0.7303187198 -0.014101584 0 -1.3173024457 1.3334581965 -1.1279329051 0 -3.1906369053 -0.2816985127 0.1481228192 0 2.9110199483 -1.3035790481 -1.6891983045 0 4.3988244883 3.0955968156 0.3574873041 0 3.7829505396 -0.7098739494 0.2727045706 0 -1.4937073226 -2.0924588686 0.5013454118 0 -2.6197830543 1.7859290181 -0.9628725097 0 -3.5513368244 0.9735240332 -0.3228694666 0 4.2306134616 -1.6255202171 -1.6150812253 0 1.479302916 -0.3368652381 2.0577951905 0 0.2329445569 0.7637748415 1.4562504895 0 0.9568130092 3.0552135805 0.9888076363 0 1.8426815112 2.344450183 -0.3793847245 0 2.7821929561 4.5422293171 0.3614660397 0 3.1269674073 3.8557879615 1.9435238776 0 -0.5876203055 1.949508046 -1.6388323973 0 -3.9210531815 -0.9085850162 0.6398285394 0 2.1586178281 -1.4376793349 -2.4451036231 0 4.342861836 2.8614408572 -0.7103061219 0 5.1875060418 3.8389410794 0.4966230657 0 4.6958943324 2.1848730567 0.8800975025 0 3.8408851726 -0.2794337568 1.2575462603 0 -2.9131977534 2.7603519985 -1.3321340403 0 4.8381198898 -2.1076563475 -2.3646127684 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.201,1.5361,-.113;-1.0216,-2.8978,-.4722;-.5126,-2.0114,1.4469;-2.5293,-2.735,1.0805;2.1912,1.4628,1.4741;2.6039,-.7044,-.4668;.3815,-.3719,-.9022;4.7639,-1.2517,-.3885;1.3424,-.2299,-.0822;1.2596,.4172,1.2996;1.9204,2.6247,.6822;-.9174,.0797,-.6472;3.0558,3.6152,.8778;-1.8801,-.7303,-.0141;-1.3173,1.3335,-1.1279;-3.1906,-.2817,.1481;2.911,-1.3036,-1.6892;4.3988,3.0956,.3575;3.783,-.7099,.2727;-1.4937,-2.0925,.5013;-2.6198,1.7859,-.9629;-3.5513,.9735,-.3229;4.2306,-1.6255,-1.6151;1.4793,-.3369,2.0578;.2329,.7638,1.4563;.9568,3.0552,.9888;1.8427,2.3445,-.3794;2.7822,4.5422,.3615;3.127,3.8558,1.9435;-.5876,1.9495,-1.6388;-3.9211,-.9086,.6398;2.1586,-1.4377,-2.4451;4.3429,2.8614,-.7103;5.1875,3.8389,.4966;4.6959,2.1849,.8801;3.8409,-.2794,1.2575;-2.9132,2.7604,-1.3321;4.8381,-2.1077,-2.3646; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF41/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 triflumizole_E CONF41 gas 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 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 627 A 604 A 604 965 627 89 89 2145.6922542495 38 38 38 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 -0.0427617818 0.000000 6.103747 0.000000 6.082715 2.174302 0.000000 5.177320 2.170374 2.173681 0.000000 7.561043 5.755499 4.402522 6.329328 0.000000 8.127794 4.237392 3.883734 5.733023 2.938435 0.000000 5.952114 2.921282 3.000970 4.241261 3.505461 2.288890 0.000000 10.351212 6.015766 5.638102 7.586179 4.178169 2.229690 4.499278 0.000000 6.777562 3.585892 2.992198 4.755815 2.451093 1.401606 1.271165 3.583999 0.000000 6.707181 4.396825 3.010092 4.933560 1.411327 2.486995 2.498263 4.232661 1.527977 0.000000 7.247871 6.362879 5.291343 6.977473 1.431942 3.587501 3.722649 4.925308 3.011125 2.385574 0.000000 4.555833 2.984422 2.986928 3.674972 4.009585 3.612031 1.398625 5.840987 2.349828 2.939886 4.037036 0.000000 8.571937 7.801688 6.687002 8.459245 2.394898 4.546500 5.120226 5.311108 4.317569 3.692048 1.519313 5.532763 0.000000 4.021791 2.375876 2.376102 2.374524 4.858046 4.506862 2.456029 6.674981 3.261835 3.591670 5.117123 1.408412 6.636384 0.000000 4.019208 4.291973 4.297176 4.785235 4.370056 4.468293 2.417693 6.649161 3.257535 3.656857 3.927684 1.401094 5.324752 2.411750 0.000000 2.722900 3.454469 3.442478 2.706524 5.810880 5.842376 3.724458 8.031455 4.539172 4.649592 5.903836 2.435293 7.398354 1.394661 2.783241 0.000000 8.738007 4.414572 4.696551 6.270384 4.263543 1.395560 2.808162 2.264448 2.489174 3.823733 4.694269 4.201906 5.550175 5.107781 5.014748 6.453697 0.000000 9.737016 8.123452 7.168751 9.083929 2.964159 4.282654 5.454272 4.425941 4.538030 4.232754 2.543554 6.194149 1.531158 7.362107 6.163255 8.309626 5.074961 0.000000 9.268457 5.331589 4.639480 6.678215 2.949174 1.391797 3.614458 1.301221 2.512505 2.948231 3.841366 4.854159 4.427282 5.670347 5.670059 6.987831 2.227512 3.855917 0.000000 5.223791 1.348761 1.364991 1.349371 5.212032 4.433326 2.906314 6.376279 3.442855 3.809996 5.825853 2.523748 7.308656 1.506789 3.797706 2.506629 4.982212 7.852296 5.459573 0.000000 2.728954 4.973152 4.966614 4.962081 5.402719 5.808141 3.696994 8.004781 4.531870 4.694841 4.901348 2.430868 6.240688 2.789050 1.388679 2.415630 6.376707 7.260815 6.982169 4.295797 0.000000 1.755527 4.626974 4.612588 4.094751 6.037042 6.381452 4.196803 8.608127 5.045260 5.107518 5.803159 2.800315 7.216221 2.406542 2.401789 1.388352 6.986709 8.256582 7.548530 3.783308 1.391905 0.000000 10.060174 5.523677 5.658889 7.361662 4.820812 2.193909 4.110388 1.388732 3.555206 4.636246 5.355263 5.508773 5.921100 6.380075 6.306523 7.745302 1.360319 5.119401 2.145354 6.120878 7.680579 8.305636 0.000000 7.269576 4.383349 2.673039 4.772335 2.021492 2.788084 3.157185 4.196469 2.147017 1.091694 3.295109 3.637927 4.415444 3.966505 4.556297 5.045615 4.126053 4.816269 2.938108 3.787273 5.516629 5.717694 4.766588 0.000000 5.708474 4.324336 2.873636 4.473548 2.079407 3.387485 2.621841 5.291066 2.141248 1.094836 2.628647 2.493125 4.053811 2.976443 3.066889 3.811184 4.619512 4.898901 4.021811 3.471490 3.877500 4.186890 5.578814 1.768240 0.000000 6.437392 6.441046 5.295290 6.759287 2.072447 4.355030 3.956256 5.911085 3.476689 2.673467 1.099041 3.878533 2.175206 4.835718 3.551990 5.389163 5.476286 3.499663 4.761905 5.721993 4.267573 5.135888 6.277521 3.594708 2.448097 0.000000 7.094888 5.974454 5.277937 6.859041 2.081894 3.143642 3.128404 4.633166 2.639256 2.621678 1.100694 3.580370 2.160286 4.842185 3.401166 5.701685 4.020582 2.764248 3.676787 5.620795 4.534975 5.565794 4.794771 3.641613 2.908495 1.778173 0.000000 8.543579 8.397504 7.415160 9.038092 3.327152 5.314585 5.613268 6.169245 5.004263 4.496035 2.126601 5.883781 1.095864 7.048248 5.414830 7.680527 6.196394 2.169391 5.347334 7.894427 6.207448 7.301888 6.636701 5.327346 4.687637 2.436552 2.502354 0.000000 8.886217 8.285975 6.922254 8.727927 2.611922 5.184450 5.788690 5.848483 4.897006 3.965577 2.135952 6.109644 1.094863 7.066499 5.962175 7.762370 6.313665 2.170489 4.905835 7.668908 6.764362 7.618644 6.627703 4.506240 4.263021 2.502393 3.054413 1.758686 0.000000 4.876680 5.004589 5.021613 5.754091 4.201131 4.313064 2.621233 6.360052 3.301174 3.793983 3.483289 2.142076 4.730985 3.389945 1.083038 3.866159 4.777614 5.492126 5.461518 4.662494 2.147875 3.386432 5.999731 4.812975 3.414503 3.242276 2.765602 4.698834 5.501395 0.000000 2.860359 3.687842 3.672207 2.338120 6.609074 6.621272 4.601951 8.752395 5.355915 5.388127 6.827057 3.413926 8.318478 2.150555 3.864098 1.080865 7.228942 9.237616 7.715306 2.704208 3.394460 2.146116 8.488126 5.612605 4.551816 6.295003 6.696392 8.644210 8.606594 4.946996 0.000000 8.273196 4.017266 4.755264 6.007489 4.875908 2.156298 2.583515 3.324418 2.776414 4.274491 5.132216 3.872571 6.113738 4.766696 4.636396 6.056042 1.074935 5.781318 3.248790 4.738120 5.951620 6.551440 2.239953 4.685014 4.875980 5.781191 4.321055 6.635133 6.943958 4.434516 6.838066 0.000000 9.653912 7.874221 7.209320 9.041795 3.370068 3.974724 5.116990 4.147151 4.353559 4.418205 2.804162 5.950856 2.178708 7.218775 5.877636 8.207913 4.511739 1.094597 3.746211 7.750791 7.049747 8.126051 4.578650 5.107986 5.097606 3.793397 2.574430 2.531686 3.083819 5.099356 9.183041 5.124732 0.000000 10.658103 9.212796 8.223228 10.154161 3.947026 5.314612 6.541055 5.184367 5.628056 5.270833 3.490368 7.260191 2.177071 8.431492 7.157455 9.343147 6.033715 1.092675 4.765987 8.934212 8.203581 9.233069 5.935931 5.798740 5.909756 4.330732 3.766795 2.509664 2.517861 6.440669 10.272554 6.758006 1.767939 0.000000 9.967708 7.768672 6.712597 8.743514 2.673481 3.812934 5.322356 3.663903 4.242978 3.887016 2.817069 6.186564 2.176166 7.248563 6.396533 8.295610 4.685761 1.091233 3.095473 7.533272 7.554789 8.422073 4.578373 4.253539 4.719046 3.840578 3.122913 3.080318 2.526730 5.857980 9.158548 5.533319 1.764018 1.767675 0.000000 9.323627 5.787209 4.689213 6.829402 2.409092 2.164291 4.079238 2.122960 2.835452 2.673978 3.528912 5.137917 3.991045 5.877931 5.907523 7.118506 3.255277 3.537264 1.076359 5.684785 7.136961 7.662412 3.196221 2.494147 3.760984 4.417009 3.682001 5.017193 4.252094 5.741851 7.811856 4.228614 3.740256 4.399250 2.635587 0.000000 2.866855 6.027628 6.021289 6.013894 5.967748 6.572020 4.566298 8.713524 5.349185 5.461532 5.238298 3.411522 6.422088 3.871599 2.150490 3.394437 7.110875 7.512182 7.710796 5.378324 1.082565 2.149091 8.387489 6.354403 4.653990 4.522245 4.868171 6.203293 6.957982 2.481903 4.285500 6.677236 7.283357 8.374312 7.945025 7.846297 0.000000 10.914683 6.208248 6.570192 8.157320 5.872848 3.250014 5.001280 2.154764 4.577745 5.710244 6.339653 6.392185 6.814735 7.249584 7.159600 8.608652 2.194639 5.888689 3.165852 6.950251 8.529080 9.167626 1.078572 5.828812 6.637149 7.277719 5.721454 7.475247 7.553195 6.813663 9.337428 2.763165 5.260602 6.608386 5.382767 4.178147 9.211213 0.000000 C15H15ClF3N3O 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2374,1.7191,-.2751;-1.3134,-2.9561,-.2682;-.7593,-1.9553,1.5808;-2.8128,-2.5909,1.2578;2.1356,1.3541,1.3602;2.4298,-.975,-.4071;.2305,-.553,-.8808;4.5554,-1.6347,-.2735;1.1962,-.4026,-.0679;1.147,.3519,1.2599;1.9323,2.4653,.4802;-1.0415,-.0113,-.6692;3.1211,3.4028,.6069;-2.0495,-.7153,.0176;-1.3692,1.2224,-1.2468;-3.3331,-.183,.1368;2.7052,-1.6822,-1.5782;4.4339,2.7706,.1363;3.6051,-.9898,.3382;-1.7415,-2.0535,.638;-2.6445,1.7584,-1.1251;-3.6216,1.0507,-.4309;4.0045,-2.0708,-1.4713;1.3224,-.353,2.0749;.1412,.7664,1.3832;.9938,2.9712,.7469;1.8411,2.1094,-.5574;2.9012,4.3014,.0196;3.2035,3.7199,1.6516;-.6049,1.7558,-1.7985;-4.0986,-.7286,.6702;1.9481,-1.8315,-2.3265;4.3671,2.4589,-.9108;5.2629,3.4771,.2234;4.6782,1.8873,.7288;3.6851,-.4892,1.2877;-2.8818,2.7165,-1.5695;4.5854,-2.6421,-2.178; 0.3470194 0.1484510 0.1177752 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= 604 RedAO= T EigKep= 1.00D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.29D-07 NBFU= 603 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19346584800 -1580.19346585 1 1.574903836940e+03 -8.007092764558e+03 2.706345969303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 4.0107 309.13 0.0058 0.000 88 90 -0.45923 88 91 -0.11801 89 90 0.48769 89 91 0.12831 -1580.04607534 2 Singlet-A 4.3083 287.78 0.0491 0.000 88 90 0.50452 89 90 0.46596 89 91 0.11303 3 Singlet-A 4.5191 274.36 0.0651 0.000 84 92 0.17157 88 91 -0.39220 89 90 -0.15385 89 91 0.50588 4 Singlet-A 4.7125 263.09 0.0036 0.000 88 90 -0.10089 88 91 0.52621 89 91 0.44118 5 Singlet-A 4.9857 248.68 0.0109 0.000 86 90 -0.22519 87 90 0.60393 87 91 0.23089 6 Singlet-A 5.0688 244.60 0.1457 0.000 86 90 -0.16120 89 92 0.66763 7 Singlet-A 5.1306 241.66 0.3102 0.000 86 90 0.19168 88 92 0.65062 8 Singlet-A 5.3128 233.37 0.0020 0.000 84 90 -0.13549 85 90 0.59274 85 91 0.14570 86 90 -0.27635 9 Singlet-A 5.4204 228.74 0.0648 0.000 85 90 0.29169 86 90 0.47542 86 91 -0.23696 87 90 0.23059 87 91 -0.15299 88 92 -0.12563 10 Singlet-A 5.5844 222.02 0.1438 0.000 84 90 0.20610 85 90 0.14513 86 90 0.15848 86 91 0.51214 87 91 0.31161 PT37182.400S 2021-12-10T08:56:49.000 -101.57126 -24.73028 -24.72682 -24.72425 -19.15789 -14.39839 -14.34551 -14.31082 -10.44872 -10.29990 -10.26139 -10.25982 -10.25766 -10.24184 -10.23904 -10.23160 -10.22135 -10.21867 -10.21318 -10.21146 -10.19994 -10.18378 -10.16569 -9.48579 -7.25048 -7.24054 -7.24026 -1.33365 -1.24720 -1.24269 -1.07407 -1.04609 -0.98558 -0.92395 -0.90128 -0.86301 -0.81491 -0.81087 -0.78067 -0.76695 -0.74020 -0.73187 -0.69410 -0.67397 -0.66387 -0.64208 -0.61710 -0.61231 -0.60976 -0.60760 -0.59286 -0.57897 -0.55587 -0.53774 -0.52763 -0.51727 -0.50620 -0.49700 -0.49100 -0.48936 -0.47974 -0.47778 -0.46428 -0.45537 -0.45389 -0.44903 -0.44732 -0.43906 -0.43675 -0.43087 -0.43010 -0.42285 -0.42173 -0.41302 -0.40419 -0.38535 -0.37458 -0.36761 -0.36348 -0.35497 -0.34612 -0.33501 -0.32735 -0.30244 -0.29876 -0.29035 -0.28819 -0.25410 -0.25120 -0.07070 -0.06082 -0.04666 -0.01481 -0.00300 0.00326 0.00632 0.01144 0.01660 0.01948 0.02422 0.02735 0.03370 0.03603 0.03846 0.04423 0.04626 0.04860 0.05125 0.05434 0.06022 0.06540 0.06650 0.06891 0.07347 0.07595 0.07757 0.08185 0.08958 0.09416 0.09520 0.09809 0.10240 0.10517 0.11144 0.11291 0.11701 0.11791 0.12065 0.12110 0.12492 0.12616 0.13141 0.13741 0.14026 0.14229 0.14423 0.15025 0.15297 0.15377 0.15720 0.16148 0.16468 0.16724 0.16785 0.17258 0.17496 0.17659 0.17934 0.18229 0.18303 0.18558 0.19123 0.19405 0.19774 0.19805 0.20187 0.20422 0.20601 0.20865 0.21415 0.21646 0.22119 0.22186 0.22408 0.22536 0.23119 0.23352 0.23694 0.24105 0.24464 0.24825 0.24876 0.25131 0.25652 0.25925 0.26058 0.26236 0.26694 0.26963 0.27572 0.27683 0.28490 0.28814 0.28961 0.29034 0.29298 0.29850 0.30259 0.30801 0.30935 0.31455 0.31848 0.32077 0.32607 0.33043 0.33766 0.34072 0.34447 0.34888 0.35467 0.35984 0.36374 0.36759 0.37095 0.37735 0.38536 0.39179 0.39843 0.40307 0.41228 0.41375 0.41823 0.42069 0.42630 0.43208 0.43407 0.43522 0.44442 0.44819 0.45143 0.45499 0.46148 0.46746 0.47162 0.48236 0.49103 0.49778 0.50609 0.51654 0.51804 0.52619 0.53275 0.53723 0.54440 0.55121 0.56413 0.56971 0.57049 0.57983 0.58699 0.59373 0.59699 0.60052 0.60367 0.60760 0.61906 0.62884 0.63410 0.63760 0.64512 0.65353 0.65688 0.65922 0.66411 0.67085 0.67385 0.67555 0.68134 0.68677 0.68804 0.69617 0.69734 0.70251 0.70731 0.71733 0.72655 0.73439 0.74013 0.74201 0.74721 0.75633 0.75970 0.76479 0.76971 0.78458 0.78638 0.79483 0.80262 0.81223 0.81890 0.83196 0.83600 0.84188 0.85181 0.85574 0.85886 0.86556 0.87213 0.88032 0.89669 0.90495 0.91477 0.92812 0.93220 0.93646 0.94412 0.94635 0.96264 0.97053 0.97478 0.97720 0.98872 0.99792 1.00183 1.01402 1.02211 1.03026 1.03610 1.04474 1.04755 1.05493 1.06789 1.06889 1.08760 1.09118 1.09492 1.10478 1.11331 1.13708 1.14676 1.15396 1.16631 1.18209 1.18994 1.19383 1.19764 1.21023 1.22896 1.25134 1.25811 1.27182 1.27383 1.28191 1.30301 1.31546 1.32814 1.35030 1.35852 1.36457 1.38873 1.40699 1.40962 1.42649 1.43340 1.43912 1.45260 1.46022 1.46697 1.47343 1.47700 1.48152 1.49398 1.49959 1.51030 1.52510 1.53206 1.53370 1.53858 1.54709 1.55687 1.56280 1.56820 1.57497 1.58655 1.58935 1.59164 1.59941 1.60295 1.60908 1.61409 1.62020 1.63221 1.63547 1.64720 1.65573 1.66447 1.67323 1.69048 1.69576 1.69768 1.70660 1.71269 1.71901 1.72789 1.73601 1.74372 1.75379 1.76417 1.78211 1.79386 1.79496 1.80566 1.81053 1.82060 1.83185 1.84853 1.85331 1.86778 1.87377 1.87752 1.88649 1.89037 1.90043 1.92413 1.94109 1.94452 1.95081 1.96440 1.96953 2.00026 2.01881 2.02338 2.04050 2.05422 2.05713 2.06065 2.07185 2.07859 2.09974 2.10262 2.11414 2.12029 2.13034 2.15208 2.16326 2.17482 2.19126 2.21613 2.23259 2.24351 2.25286 2.25900 2.26677 2.27829 2.28667 2.29985 2.32238 2.33757 2.34342 2.34881 2.37099 2.38659 2.41808 2.42068 2.44256 2.44974 2.48026 2.49527 2.50769 2.51422 2.52715 2.53487 2.54780 2.55040 2.56511 2.56774 2.57847 2.59321 2.59876 2.61550 2.61760 2.62118 2.62923 2.65892 2.66194 2.67589 2.67959 2.68647 2.71158 2.71961 2.72740 2.73398 2.74901 2.75415 2.76446 2.77898 2.79881 2.80494 2.81288 2.81740 2.82264 2.82562 2.84115 2.85097 2.86820 2.87413 2.88618 2.90597 2.91778 2.93684 2.94426 2.95140 2.95503 2.96742 2.98334 2.99710 3.02440 3.03921 3.05625 3.07518 3.07660 3.12112 3.12437 3.14026 3.16193 3.18873 3.21069 3.21535 3.25894 3.29450 3.32171 3.34262 3.37496 3.41088 3.45365 3.48998 3.50860 3.55502 3.59189 3.64158 3.70007 3.70967 3.73860 3.74537 3.74626 3.75337 3.76227 3.77362 3.77711 3.79183 3.80191 3.80856 3.81094 3.81837 3.82917 3.85002 3.89560 3.91227 3.92320 3.94821 3.96056 3.97796 3.99850 4.01698 4.08011 4.08746 4.09933 4.12024 4.13642 4.15796 4.16315 4.17707 4.20882 4.31599 4.43704 4.49955 4.68953 4.76038 4.81786 4.91922 4.93710 4.94020 5.12601 5.22963 5.30767 5.39612 5.68139 6.31987 6.36546 6.38512 6.39344 6.41380 6.49130 6.51549 6.73088 6.76316 9.77081 23.48275 23.60171 23.78997 23.83450 23.84345 23.88744 23.89858 23.91304 23.93501 23.95632 23.97765 24.00825 24.05745 24.13931 24.18769 25.82486 26.13602 26.60765 35.51193 35.67286 35.71450 49.93670 66.75824 66.77297 66.83198 215.76227 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 30 31 32 33 34 35 36 37 38 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.401674 -0.036099 -0.048446 -0.140956 -0.047008 0.314564 0.296792 -0.080256 -0.478943 -0.703204 -0.124103 -1.339667 -0.406472 -0.299869 0.128567 -0.247444 0.262498 -0.439801 -0.144268 0.700777 -0.581691 0.908779 -0.241962 0.232846 0.162093 0.159977 0.143693 0.149406 0.161865 0.131478 0.164497 0.154516 0.139324 0.145487 0.153907 0.158412 0.155389 0.133647 -0.00000 -1.2467 3.7570 -0.7917 4.0369 -162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152 -15.2915 6.5198 8.7717 6.2563 -2.0868 -0.3152 -116.1514 3.6800 16.7578 -0.1344 13.9270 1.5585 1.4199 -17.4622 -10.6718 12.1135 -8672.6130 -2924.5593 -830.5428 323.4635 -91.8658 87.3313 -22.7041 -34.1573 -18.8929 -1829.8895 -1429.2521 -605.3134 40.6492 -17.6926 -31.3149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 PAULAPLA 2021-12-10T00:00:00.000 0 Electronic spectrum triflumizole_E CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1934658 RMSD=5.855e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2009762804 1.536134808 -0.1130285629 0 -1.0216283499 -2.8978031286 -0.4721627334 0 -0.5126194024 -2.0114423509 1.446916312 0 -2.5293342711 -2.7349781864 1.0805228977 0 2.191242697 1.4628332307 1.4741361171 0 2.6038903462 -0.7043859783 -0.4668129425 0 0.3815204561 -0.3719080929 -0.9021816291 0 4.7639423901 -1.2517113119 -0.3885397574 0 1.3423926416 -0.2298562447 -0.0821784727 0 1.2595839751 0.4171860393 1.2995569701 0 1.920419512 2.6247008513 0.6821914725 0 -0.9174038459 0.0796602977 -0.647165657 0 3.0557796947 3.6151581328 0.8778056162 0 -1.8801018213 -0.7303187198 -0.014101584 0 -1.3173024457 1.3334581965 -1.1279329051 0 -3.1906369053 -0.2816985127 0.1481228192 0 2.9110199483 -1.3035790481 -1.6891983045 0 4.3988244883 3.0955968156 0.3574873041 0 3.7829505396 -0.7098739494 0.2727045706 0 -1.4937073226 -2.0924588686 0.5013454118 0 -2.6197830543 1.7859290181 -0.9628725097 0 -3.5513368244 0.9735240332 -0.3228694666 0 4.2306134616 -1.6255202171 -1.6150812253 0 1.479302916 -0.3368652381 2.0577951905 0 0.2329445569 0.7637748415 1.4562504895 0 0.9568130092 3.0552135805 0.9888076363 0 1.8426815112 2.344450183 -0.3793847245 0 2.7821929561 4.5422293171 0.3614660397 0 3.1269674073 3.8557879615 1.9435238776 0 -0.5876203055 1.949508046 -1.6388323973 0 -3.9210531815 -0.9085850162 0.6398285394 0 2.1586178281 -1.4376793349 -2.4451036231 0 4.342861836 2.8614408572 -0.7103061219 0 5.1875060418 3.8389410794 0.4966230657 0 4.6958943324 2.1848730567 0.8800975025 0 3.8408851726 -0.2794337568 1.2575462603 0 -2.9131977534 2.7603519985 -1.3321340403 0 4.8381198898 -2.1076563475 -2.3646127684 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.201,1.5361,-.113;-1.0216,-2.8978,-.4722;-.5126,-2.0114,1.4469;-2.5293,-2.735,1.0805;2.1912,1.4628,1.4741;2.6039,-.7044,-.4668;.3815,-.3719,-.9022;4.7639,-1.2517,-.3885;1.3424,-.2299,-.0822;1.2596,.4172,1.2996;1.9204,2.6247,.6822;-.9174,.0797,-.6472;3.0558,3.6152,.8778;-1.8801,-.7303,-.0141;-1.3173,1.3335,-1.1279;-3.1906,-.2817,.1481;2.911,-1.3036,-1.6892;4.3988,3.0956,.3575;3.783,-.7099,.2727;-1.4937,-2.0925,.5013;-2.6198,1.7859,-.9629;-3.5513,.9735,-.3229;4.2306,-1.6255,-1.6151;1.4793,-.3369,2.0578;.2329,.7638,1.4563;.9568,3.0552,.9888;1.8427,2.3445,-.3794;2.7822,4.5422,.3615;3.127,3.8558,1.9435;-.5876,1.9495,-1.6388;-3.9211,-.9086,.6398;2.1586,-1.4377,-2.4451;4.3429,2.8614,-.7103;5.1875,3.8389,.4966;4.6959,2.1849,.8801;3.8409,-.2794,1.2575;-2.9132,2.7604,-1.3321;4.8381,-2.1077,-2.3646; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF41/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF41 gas 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 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1178 A 1040 A 1040 1516 1178 89 89 2145.6922542495 38 38 38 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 -0.0427617818 0.000000 6.103747 0.000000 6.082715 2.174302 0.000000 5.177320 2.170374 2.173681 0.000000 7.561043 5.755499 4.402522 6.329328 0.000000 8.127794 4.237392 3.883734 5.733023 2.938435 0.000000 5.952114 2.921282 3.000970 4.241261 3.505461 2.288890 0.000000 10.351212 6.015766 5.638102 7.586179 4.178169 2.229690 4.499278 0.000000 6.777562 3.585892 2.992198 4.755815 2.451093 1.401606 1.271165 3.583999 0.000000 6.707181 4.396825 3.010092 4.933560 1.411327 2.486995 2.498263 4.232661 1.527977 0.000000 7.247871 6.362879 5.291343 6.977473 1.431942 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3.157185 4.196469 2.147017 1.091694 3.295109 3.637927 4.415444 3.966505 4.556297 5.045615 4.126053 4.816269 2.938108 3.787273 5.516629 5.717694 4.766588 0.000000 5.708474 4.324336 2.873636 4.473548 2.079407 3.387485 2.621841 5.291066 2.141248 1.094836 2.628647 2.493125 4.053811 2.976443 3.066889 3.811184 4.619512 4.898901 4.021811 3.471490 3.877500 4.186890 5.578814 1.768240 0.000000 6.437392 6.441046 5.295290 6.759287 2.072447 4.355030 3.956256 5.911085 3.476689 2.673467 1.099041 3.878533 2.175206 4.835718 3.551990 5.389163 5.476286 3.499663 4.761905 5.721993 4.267573 5.135888 6.277521 3.594708 2.448097 0.000000 7.094888 5.974454 5.277937 6.859041 2.081894 3.143642 3.128404 4.633166 2.639256 2.621678 1.100694 3.580370 2.160286 4.842185 3.401166 5.701685 4.020582 2.764248 3.676787 5.620795 4.534975 5.565794 4.794771 3.641613 2.908495 1.778173 0.000000 8.543579 8.397504 7.415160 9.038092 3.327152 5.314585 5.613268 6.169245 5.004263 4.496035 2.126601 5.883781 1.095864 7.048248 5.414830 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7.533272 7.554789 8.422073 4.578373 4.253539 4.719046 3.840578 3.122913 3.080318 2.526730 5.857980 9.158548 5.533319 1.764018 1.767675 0.000000 9.323627 5.787209 4.689213 6.829402 2.409092 2.164291 4.079238 2.122960 2.835452 2.673978 3.528912 5.137917 3.991045 5.877931 5.907523 7.118506 3.255277 3.537264 1.076359 5.684785 7.136961 7.662412 3.196221 2.494147 3.760984 4.417009 3.682001 5.017193 4.252094 5.741851 7.811856 4.228614 3.740256 4.399250 2.635587 0.000000 2.866855 6.027628 6.021289 6.013894 5.967748 6.572020 4.566298 8.713524 5.349185 5.461532 5.238298 3.411522 6.422088 3.871599 2.150490 3.394437 7.110875 7.512182 7.710796 5.378324 1.082565 2.149091 8.387489 6.354403 4.653990 4.522245 4.868171 6.203293 6.957982 2.481903 4.285500 6.677236 7.283357 8.374312 7.945025 7.846297 0.000000 10.914683 6.208248 6.570192 8.157320 5.872848 3.250014 5.001280 2.154764 4.577745 5.710244 6.339653 6.392185 6.814735 7.249584 7.159600 8.608652 2.194639 5.888689 3.165852 6.950251 8.529080 9.167626 1.078572 5.828812 6.637149 7.277719 5.721454 7.475247 7.553195 6.813663 9.337428 2.763165 5.260602 6.608386 5.382767 4.178147 9.211213 0.000000 C15H15ClF3N3O 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 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2374,1.7191,-.2751;-1.3134,-2.9561,-.2682;-.7593,-1.9553,1.5808;-2.8128,-2.5909,1.2578;2.1356,1.3541,1.3602;2.4298,-.975,-.4071;.2305,-.553,-.8808;4.5554,-1.6347,-.2735;1.1962,-.4026,-.0679;1.147,.3519,1.2599;1.9323,2.4653,.4802;-1.0415,-.0113,-.6692;3.1211,3.4028,.6069;-2.0495,-.7153,.0176;-1.3692,1.2224,-1.2468;-3.3331,-.183,.1368;2.7052,-1.6822,-1.5782;4.4339,2.7706,.1363;3.6051,-.9898,.3382;-1.7415,-2.0535,.638;-2.6445,1.7584,-1.1251;-3.6216,1.0507,-.4309;4.0045,-2.0708,-1.4713;1.3224,-.353,2.0749;.1412,.7664,1.3832;.9938,2.9712,.7469;1.8411,2.1094,-.5574;2.9012,4.3014,.0196;3.2035,3.7199,1.6516;-.6049,1.7558,-1.7985;-4.0986,-.7286,.6702;1.9481,-1.8315,-2.3265;4.3671,2.4589,-.9108;5.2629,3.4771,.2234;4.6782,1.8873,.7288;3.6851,-.4892,1.2877;-2.8818,2.7165,-1.5695;4.5854,-2.6421,-2.178; 0.3470194 0.1484510 0.1177752 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= 1040 RedAO= T EigKep= 1.04D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.51D-07 NBFU= 1037 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= 1154 1148 1154 1154 1154 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19767643779 -1580.27504552346 -0.077369085670 -1580.27483780964 0.000207713825 -1580.27571801462 -0.000880204981 -1580.27575177367 -0.000033759053 -1580.27575975958 -0.000007985906 -1580.27576157775 -0.000001818174 -1580.27576163509 -0.000000057341 -1580.27576166322 -0.000000028130 -1580.27576166420 -0.000000000981 -1580.27576166455 -0.000000000347 -1580.27576166412 0.000000000426 -1580.27576166422 -0.000000000095 -1580.27576166 13 1.574519808981e+03 -8.007305181931e+03 2.706860118819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. 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5.90226 5.91106 5.97761 6.03406 6.07107 6.08970 6.16548 6.23007 6.30802 6.38181 6.40511 6.42912 6.49116 6.50722 6.52151 6.53678 6.54402 6.57034 6.57447 6.58590 6.59398 6.60185 6.60710 6.61582 6.63610 6.64306 6.66460 6.69401 6.72539 6.74040 6.75106 6.76354 6.83163 6.83688 6.84463 6.89629 6.90280 6.98101 7.05207 7.08924 7.11793 7.12617 7.14239 7.16028 7.17245 7.18809 7.21997 7.23448 7.25198 7.26741 7.28096 7.28558 7.29056 7.31681 7.32438 7.33022 7.34178 7.34456 7.35958 7.36833 7.37114 7.39435 7.41195 7.42534 7.42823 7.43291 7.44892 7.45203 7.47270 7.48463 7.51230 7.51351 7.56923 7.57444 7.58736 7.59637 7.62017 7.62589 7.66255 7.67922 7.68522 7.69516 7.72168 7.78985 7.83393 7.83758 7.84015 7.87405 7.90504 7.91822 7.92334 7.93260 7.96185 7.97212 8.00446 8.04052 8.04982 8.08220 8.10082 8.10804 8.14643 8.16392 8.22808 8.24968 8.27547 8.29684 8.33073 8.35470 8.38729 8.40286 8.40861 8.41945 8.48053 8.53203 8.55089 8.60748 9.01073 9.09482 9.13710 9.35977 10.03067 10.41576 10.43695 10.49276 10.49555 10.58638 10.60639 10.66888 10.81980 10.82491 11.08881 11.13872 11.15978 11.37129 11.46791 11.93547 14.48355 14.49763 14.59231 14.94137 15.09673 19.29192 19.32197 19.32755 19.35509 19.36156 19.37808 19.37963 19.39551 19.41828 19.44580 19.46783 19.48034 19.63510 19.85181 19.86650 24.01428 24.23640 24.40022 24.41732 24.42754 24.49625 24.52217 24.93108 24.97212 25.05187 25.16189 25.32615 25.38795 25.60168 25.75871 26.05194 27.03205 28.16403 36.18820 36.34877 36.45478 50.26775 66.99190 67.04570 67.05626 216.03808 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 30 31 32 33 34 35 36 37 38 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.254145 -0.434038 -0.447835 -0.542845 -0.523505 -0.772117 -0.595269 -0.866239 0.467023 0.104602 0.122889 0.320817 -0.458875 -0.462187 0.022289 -0.153003 0.232238 -0.617231 0.264069 1.989271 -0.607905 0.627688 0.046351 0.195919 0.172009 0.149788 0.191107 0.135653 0.154387 0.147405 0.155167 0.197940 0.163540 0.144086 0.176601 0.221490 0.155242 0.177625 -0.00000 -1.0714 3.6035 -0.7024 3.8245 -162.1276 -140.5295 -138.2696 6.5191 -1.8391 -0.2257 -15.1521 6.4461 8.7060 6.5191 -1.8391 -0.2257 -112.0885 1.1593 17.7013 -0.3251 12.5891 2.4225 0.8552 -17.5956 -9.7941 11.8577 -8643.3544 -2914.7100 -828.4799 324.4695 -89.0798 90.1018 -22.8148 -32.3348 -20.3082 -1824.3461 -1424.6894 -603.7973 38.9493 -17.6928 -28.4452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 PAULAPLA 2021-12-10T00:00:00.000 0 Single Point triflumizole_E CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2757617 RMSD=2.592e-09 Dipole=-0.5019218,1.4087082,-0.1661592 Quadrupole=-11.7728931,5.331591,6.4413022,4.0011419,-0.9368032,-0.3576353 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2009762804 1.536134808 -0.1130285629 0 -1.0216283499 -2.8978031286 -0.4721627334 0 -0.5126194024 -2.0114423509 1.446916312 0 -2.5293342711 -2.7349781864 1.0805228977 0 2.191242697 1.4628332307 1.4741361171 0 2.6038903462 -0.7043859783 -0.4668129425 0 0.3815204561 -0.3719080929 -0.9021816291 0 4.7639423901 -1.2517113119 -0.3885397574 0 1.3423926416 -0.2298562447 -0.0821784727 0 1.2595839751 0.4171860393 1.2995569701 0 1.920419512 2.6247008513 0.6821914725 0 -0.9174038459 0.0796602977 -0.647165657 0 3.0557796947 3.6151581328 0.8778056162 0 -1.8801018213 -0.7303187198 -0.014101584 0 -1.3173024457 1.3334581965 -1.1279329051 0 -3.1906369053 -0.2816985127 0.1481228192 0 2.9110199483 -1.3035790481 -1.6891983045 0 4.3988244883 3.0955968156 0.3574873041 0 3.7829505396 -0.7098739494 0.2727045706 0 -1.4937073226 -2.0924588686 0.5013454118 0 -2.6197830543 1.7859290181 -0.9628725097 0 -3.5513368244 0.9735240332 -0.3228694666 0 4.2306134616 -1.6255202171 -1.6150812253 0 1.479302916 -0.3368652381 2.0577951905 0 0.2329445569 0.7637748415 1.4562504895 0 0.9568130092 3.0552135805 0.9888076363 0 1.8426815112 2.344450183 -0.3793847245 0 2.7821929561 4.5422293171 0.3614660397 0 3.1269674073 3.8557879615 1.9435238776 0 -0.5876203055 1.949508046 -1.6388323973 0 -3.9210531815 -0.9085850162 0.6398285394 0 2.1586178281 -1.4376793349 -2.4451036231 0 4.342861836 2.8614408572 -0.7103061219 0 5.1875060418 3.8389410794 0.4966230657 0 4.6958943324 2.1848730567 0.8800975025 0 3.8408851726 -0.2794337568 1.2575462603 0 -2.9131977534 2.7603519985 -1.3321340403 0 4.8381198898 -2.1076563475 -2.3646127684