Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization Triflumezopyrim CONF7 water EM64L-G16RevC.01 6-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1072,.4811,1.1347;4.7169,1.5828,2.3464;4.5046,-.5437,2.1346;-.6196,1.8955,-1.1528;1.2949,-2.3446,-.5662;-1.9113,.029,-1.0902;-.98,-2.0671,-.642;-3.9781,1.5476,2.2928;-5.9467,1.6403,.9871;-2.0732,-1.2891,-.8401;.4757,-.1571,-.8589;-3.0919,.8576,-1.3054;-.6545,.6735,-1.0379;.3854,-1.5336,-.6889;1.8162,.4592,-.8362;-3.3397,-1.8918,-.782;-1.0999,-3.3994,-.3891;-3.859,1.1482,-.0483;2.6629,.242,.249;-3.4554,-3.2309,-.5274;2.272,1.2539,-1.8863;-2.3105,-4.0069,-.3229;3.9366,.7909,.2751;3.5401,1.815,-1.8518;4.3813,1.5868,-.7749;-3.2748,1.2597,1.2034;-5.2306,1.3487,-.0901;4.8141,.5732,1.4662;-5.2783,1.7268,2.127;-3.7346,.3878,-2.0497;-2.7518,1.7883,-1.7518;-4.2308,-1.3069,-.9362;-.1724,-3.928,-.2461;2.3086,-.3552,1.0783;-4.4373,-3.6805,-.4839;1.6391,1.4239,-2.7475;-2.3674,-5.0644,-.1167;3.8792,2.4283,-2.6758;5.3698,2.0266,-.7665;-2.2111,1.1073,1.3482;-5.7681,1.2643,-1.0288;-5.855,1.9631,3.0127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529907/Gau-2635552.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529907/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF7/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triflumezopyrim CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 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 -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 -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 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3381 1.343 1.3378 1.2279 1.2247 1.3513 1.4583 1.4134 1.3564 1.4667 1.3614 1.3282 1.3229 1.3259 1.3243 1.4038 1.414 1.3899 1.4755 1.501 1.0898 1.0868 1.3934 1.3936 1.368 1.077 1.356 1.0771 1.3859 1.3867 1.3872 1.0817 1.3981 1.0809 1.3871 1.0821 1.079 1.3906 1.4953 1.3854 1.0817 1.0819 1.0843 1.085 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 118.9832 122.9889 117.7876 122.4793 121.1616 116.359 116.5502 116.1727 119.3388 122.3105 118.3502 123.0485 118.8647 118.0836 113.5872 109.4608 107.0887 110.7343 109.768 105.853 118.4029 125.01 116.5868 116.5662 128.3041 115.1278 119.9307 121.5828 118.4843 120.2809 120.4898 119.2293 121.7454 115.4084 122.8462 123.8191 120.5441 115.6265 120.7295 118.9541 120.314 120.0847 119.4385 120.4767 120.7278 119.8613 119.4028 118.3766 119.7037 121.9198 120.3874 119.7527 119.8079 120.5194 119.8024 119.6759 119.1436 121.2618 119.5943 122.3466 116.1296 121.522 122.7844 116.8978 120.3168 106.502 106.8544 112.3212 106.4629 111.7224 112.562 126.5168 116.7751 116.7075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 179.8448 0.1113 -5.9169 174.3495 73.9741 -50.3586 -164.6722 -100.5641 135.1033 20.7896 -173.091 7.0994 1.2121 -178.5976 -0.0368 179.7073 -179.9139 -0.1697 -176.1993 4.2595 3.6833 -175.8579 -0.0481 -179.9722 -179.9324 0.1436 -0.0659 -179.5816 0.407 -179.9139 -0.2944 179.3578 -0.2297 -179.9089 179.9122 -0.1321 0.1761 -179.8682 177.8011 -2.4033 -1.539 178.2566 177.6675 -2.8555 -2.9876 176.4895 124.968 -55.5774 -54.4051 125.0495 31.166 -150.0545 154.8074 -26.413 -88.6779 90.1017 178.6761 -1.894 -0.7953 178.6346 -179.4247 -0.4639 0.0375 178.9983 0.0298 179.8936 -179.9264 -0.0626 0.2551 -179.7648 -179.8266 0.1535 178.4466 -2.0636 -0.3876 179.1022 -178.2966 2.0627 0.5788 -179.0618 1.0542 178.4254 -178.3679 -0.9967 -0.2428 179.7776 179.8949 -0.0848 0.4707 179.916 -178.4948 0.9505 -0.5342 179.6472 -177.904 2.2774 146.1467 -94.243 25.484 -36.4667 83.1436 -157.1294 -0.2216 179.6001 -179.6676 0.1541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2676.4066677382 42 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= 716 RedAO= T EigKep= 1.21D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.26D-07 NBFU= 712 Berny optimization. local minimum Step number 66 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00037 0.00087 0.00458 0.00656 0.00837 0.01245 0.01368 0.01593 0.01603 0.01647 0.01694 0.01820 0.01930 0.01957 0.02135 0.02174 0.02203 0.02221 0.02255 0.02260 0.02292 0.02325 0.02337 0.02383 0.02389 0.02404 0.02428 0.02474 0.02515 0.02621 0.02703 0.02846 0.04006 0.04602 0.05010 0.05439 0.08369 0.10068 0.10903 0.12780 0.13688 0.14988 0.15721 0.15869 0.15950 0.15987 0.16000 0.16007 0.16019 0.16042 0.16061 0.17064 0.18087 0.21628 0.21843 0.21912 0.22044 0.22656 0.22834 0.23061 0.23340 0.23475 0.23809 0.24229 0.24453 0.24581 0.24708 0.24916 0.25126 0.25379 0.26240 0.27038 0.28486 0.28651 0.31855 0.33042 0.33683 0.34750 0.35065 0.35210 0.35384 0.35578 0.35690 0.35751 0.35780 0.35863 0.35949 0.36027 0.36136 0.36270 0.36750 0.37862 0.40108 0.40688 0.42054 0.42747 0.43316 0.43595 0.44431 0.44864 0.45558 0.46173 0.46770 0.47418 0.47823 0.48200 0.49108 0.50044 0.51100 0.52604 0.53819 0.54727 0.55815 0.56872 0.58515 0.60957 0.68441 0.73215 0.76041 -1.14474914e-05 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 R40 R41 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56301 2.58131 2.56106 2.34606 2.33837 2.57438 2.78463 2.69263 2.58857 2.80230 2.59142 2.53239 2.52288 2.52932 2.52486 2.66291 2.68713 2.63901 2.80479 2.85191 2.05835 2.05518 2.64405 2.64893 2.59776 2.03703 2.57593 2.03722 2.62945 2.63071 2.63352 2.04479 2.65339 2.04626 2.63208 2.04676 2.04262 2.63749 2.83166 2.63071 2.04762 2.04616 2.04970 2.05162 2.04847 2.08396 2.14631 2.04684 2.13877 2.10872 2.03569 2.02942 2.02617 2.07602 2.13911 2.06806 2.14085 2.07142 2.07088 1.98013 1.90767 1.85442 1.93511 1.91360 1.86797 2.06055 2.17844 2.04419 2.03291 2.23624 2.01404 2.10385 2.11023 2.06909 2.09997 2.09191 2.09128 2.12402 1.99929 2.15988 2.15206 2.10580 2.02526 2.09801 2.09026 2.09492 2.09549 2.08533 2.10236 2.11110 2.08292 2.08914 2.07001 2.08691 2.12626 2.11252 2.08498 2.08460 2.10045 2.09219 2.09052 2.07518 2.10262 2.10537 2.13623 2.03285 2.11406 2.14019 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-0.00000 0.00006 0.00001 0.00005 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00006 -0.00004 -0.00007 -0.00006 -0.00007 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00005 0.00031 0.00034 0.00031 0.00025 0.00029 0.00025 0.00001 0.00001 0.00002 0.00002 2.56300 2.58132 2.56106 2.34605 2.33836 2.57438 2.78462 2.69262 2.58856 2.80230 2.59142 2.53239 2.52287 2.52932 2.52486 2.66291 2.68712 2.63900 2.80479 2.85191 2.05834 2.05517 2.64404 2.64893 2.59775 2.03703 2.57593 2.03722 2.62944 2.63071 2.63352 2.04478 2.65338 2.04626 2.63208 2.04676 2.04262 2.63748 2.83165 2.63071 2.04762 2.04616 2.04970 2.05162 2.04847 2.08396 2.14630 2.04683 2.13877 2.10871 2.03569 2.02942 2.02617 2.07601 2.13911 2.06806 2.14085 2.07142 2.07088 1.98013 1.90767 1.85443 1.93510 1.91360 1.86797 2.06055 2.17844 2.04419 2.03291 2.23623 2.01404 2.10385 2.11024 2.06909 2.09997 2.09191 2.09128 2.12402 1.99928 2.15988 2.15208 2.10579 2.02526 2.09801 2.09026 2.09491 2.09549 2.08533 2.10236 2.11110 2.08292 2.08914 2.07001 2.08691 2.12626 2.11253 2.08495 2.08463 2.10045 2.09219 2.09052 2.07518 2.10263 2.10537 2.13623 2.03285 2.11407 2.14019 2.04129 2.10169 1.84669 1.86160 1.96718 1.84832 1.95874 1.97184 2.20899 2.03732 2.03686 -3.12547 0.01530 -0.10553 3.03525 1.30788 -0.86148 -2.87152 -1.71893 2.39490 0.38486 -3.01643 0.12331 0.00594 -3.13751 0.01931 -3.12150 -3.12651 0.01587 -3.10172 0.04236 0.04394 -3.09517 -0.00911 3.13484 3.12850 -0.01074 0.00149 -3.13051 0.00861 -3.13836 -0.00602 3.13043 -0.00639 3.14058 3.13003 -0.01859 -0.01238 3.12219 3.08429 -0.05530 -0.04780 3.09579 3.12279 -0.02163 -0.02830 3.11046 2.21317 -0.93384 -0.91931 2.21686 0.49857 -2.65501 2.65298 -0.50060 -1.57144 1.55817 3.13361 -0.00971 -0.00269 3.13717 -3.13700 -0.00185 -0.00073 3.13443 0.00206 3.14092 -3.13252 0.00634 -0.00158 -3.13851 3.13744 0.00050 3.11787 -0.03375 -0.01225 3.11931 -3.11578 0.03113 0.01466 -3.12161 0.00609 3.09744 -3.13376 -0.04242 0.00495 -3.14141 -3.13388 0.00294 0.00082 3.13529 -3.13431 0.00016 -0.00593 3.14065 -3.09729 0.04929 2.62171 -1.57853 0.50982 -0.56932 1.51362 -2.68121 0.00247 3.13907 -3.13200 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000046 0.000738 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.280506e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3563 1.366 1.3553 1.2415 1.2374 1.3623 1.4736 1.4249 1.3698 1.4829 1.3713 1.3401 1.3351 1.3385 1.3361 1.4092 1.422 1.3965 1.4842 1.5092 1.0892 1.0876 1.3992 1.4018 1.3747 1.0779 1.3631 1.078 1.3914 1.3921 1.3936 1.0821 1.4041 1.0828 1.3928 1.0831 1.0809 1.3957 1.4985 1.3921 1.0836 1.0828 1.0847 1.0857 1.084 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.4021 122.9742 117.2753 122.5427 120.8205 116.6364 116.277 116.0908 118.9471 122.5617 118.4912 122.6619 118.6835 118.6525 113.4534 109.3017 106.2506 110.8734 109.641 107.0265 118.0611 124.8156 117.1232 116.4772 128.1269 115.3957 120.5417 120.9075 118.5501 120.3196 119.8576 119.8216 121.6972 114.5507 123.752 123.3041 120.6535 116.039 120.2069 119.7629 120.0301 120.0628 119.4805 120.4565 120.9573 119.3425 119.6991 118.603 119.5709 121.8256 121.0387 119.4607 119.4387 120.3469 119.8738 119.778 118.8991 120.4714 120.6289 122.3971 116.4736 121.1269 122.6238 116.9575 120.4181 105.8066 106.6617 112.7096 105.9021 112.2275 112.9794 126.5661 116.7296 116.7036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -179.0765 0.8768 -6.0432 173.9101 74.9378 -49.3581 -164.5246 -98.4883 137.2157 22.0492 -172.8295 7.0625 0.3425 -179.7655 1.1042 -178.851 -179.1376 0.9072 -177.7115 2.4282 2.5208 -177.3394 -0.5211 179.6139 179.2509 -0.6141 0.0852 -179.3652 0.4931 -179.8147 -0.345 179.3599 -0.3656 179.9422 179.3385 -1.0631 -0.708 178.8905 176.7164 -3.1675 -2.7403 177.3758 178.9189 -1.2401 -1.6242 178.2168 126.8036 -53.5069 -52.6752 127.0143 28.5689 -152.1185 152.0084 -28.679 -90.0329 89.2797 179.5423 -0.5558 -0.1544 179.7475 -179.7369 -0.1054 -0.0414 179.5901 0.1179 179.9614 -179.4807 0.3628 -0.0895 -179.8231 179.7628 0.0292 178.6405 -1.9342 -0.7013 178.724 -178.5209 1.7841 0.8397 -178.8553 0.3494 177.4735 -179.5523 -2.4281 0.2828 -179.99 -179.5592 0.1681 0.0475 179.6395 -179.5827 0.0092 -0.3396 179.9461 -177.4644 2.8213 150.1955 -90.4631 29.193 -32.6338 86.7076 -153.6364 0.1408 179.8547 -179.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0458668362 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1072,.4811,1.1347;4.7169,1.5828,2.3464;4.5045,-.5437,2.1346;-.6196,1.8955,-1.1528;1.2949,-2.3446,-.5662;-1.9113,.029,-1.0902;-.98,-2.0672,-.642;-3.9781,1.5476,2.2928;-5.9467,1.6403,.9871;-2.0732,-1.2891,-.8401;.4757,-.1571,-.859;-3.0919,.8576,-1.3054;-.6545,.6735,-1.0379;.3854,-1.5336,-.6889;1.8162,.4592,-.8362;-3.3397,-1.8918,-.782;-1.0999,-3.3994,-.3892;-3.859,1.1482,-.0483;2.6629,.242,.249;-3.4554,-3.2309,-.5274;2.272,1.2539,-1.8863;-2.3105,-4.0069,-.3229;3.9366,.7909,.2751;3.5401,1.815,-1.8518;4.3813,1.5868,-.7749;-3.2748,1.2597,1.2035;-5.2306,1.3487,-.0901;4.8141,.5732,1.4662;-5.2783,1.7268,2.127;-3.7346,.3878,-2.0497;-2.7518,1.7883,-1.7519;-4.2308,-1.3069,-.9362;-.1724,-3.928,-.2461;2.3086,-.3552,1.0783;-4.4373,-3.6805,-.4839;1.6391,1.4239,-2.7475;-2.3674,-5.0644,-.1167;3.8792,2.4283,-2.6758;5.3698,2.0266,-.7665;-2.2111,1.1073,1.3482;-5.7681,1.2643,-1.0288;-5.855,1.9631,3.0127; 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3.760815 3.773396 6.674435 8.061066 4.264248 1.475529 4.946531 2.488139 2.457623 0.000000 9.927134 9.314935 8.476774 4.677629 4.661652 2.413426 2.370373 4.657358 4.733000 1.403781 4.191938 2.809739 3.722442 3.743476 5.666833 0.000000 8.326077 8.132740 6.777532 5.371241 2.622855 3.592175 1.361353 6.320559 7.126251 2.367276 3.635393 4.788517 4.148275 2.403653 4.857215 2.728323 0.000000 10.058330 8.914588 8.807751 3.503203 6.247412 2.476229 4.356575 2.377927 2.381696 3.123523 4.598981 1.501026 3.387268 5.061397 5.770886 3.170052 5.330032 0.000000 3.564416 3.227370 2.750380 3.933620 3.037483 4.770953 4.404146 7.069919 8.753526 5.095185 2.484049 5.992711 3.584311 3.036320 1.393414 6.453437 5.275058 6.591250 0.000000 10.391528 9.910399 8.812904 5.891766 4.832386 3.650704 2.737698 5.573224 5.677042 2.403888 5.001141 4.177732 4.832175 4.202217 6.442136 1.367999 2.365467 4.423657 7.077903 0.000000 4.942903 4.899112 4.937900 3.051411 3.955576 4.431114 4.811799 7.524289 8.715091 5.142258 2.504659 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7.250374 6.211923 7.393103 7.029508 8.030221 5.917317 6.469414 4.898127 0.000000 3.929142 3.313258 2.474504 4.384139 2.749011 4.850960 4.161420 6.710741 8.574125 4.970931 2.711841 6.123229 3.850809 2.890760 2.152123 6.247276 4.882403 6.531271 1.082054 6.745528 3.391767 6.150244 2.149948 3.869160 3.405282 5.861047 7.907982 2.697708 7.990331 6.945433 6.253824 7.006382 4.603279 0.000000 11.625630 10.989322 9.996023 6.832693 5.931081 4.553709 3.839439 6.017911 5.879259 3.394159 6.100384 4.848923 5.827320 5.320191 7.562054 2.127760 3.365497 4.965030 8.225933 1.082834 8.484663 2.164582 9.611821 9.835596 10.353456 5.398537 5.242503 10.480259 6.191211 4.443701 5.903089 2.443649 4.300705 7.791700 0.000000 6.023030 5.971943 6.023816 2.746976 4.425820 4.124393 4.852552 7.461278 8.392210 4.969481 2.714929 4.935512 2.914040 3.835624 2.150808 6.292343 6.050702 6.068480 3.389527 7.257715 1.083100 7.157658 3.853464 2.146613 3.394193 6.224091 7.304998 5.351155 8.389073 5.500153 4.446985 6.703649 6.202418 4.288045 8.261232 0.000000 10.411941 10.093383 8.687171 7.293202 4.620798 5.231093 3.359774 7.275692 7.814871 3.869967 5.758720 6.129562 6.089033 4.546108 7.021542 3.396258 2.116774 6.463151 7.402067 2.177289 8.085636 1.080910 8.712237 9.301410 9.592006 6.557811 7.143310 9.392803 7.826372 5.979298 7.090575 4.291607 2.495901 6.840114 2.523032 8.090950 0.000000 4.825307 5.222191 5.709729 4.748880 5.897887 6.462003 6.962662 9.270201 10.453456 7.277179 4.658614 7.254865 5.119736 5.686234 3.410023 8.649049 8.055633 8.228557 3.870669 9.550272 2.148849 9.286371 3.385329 1.083556 2.147175 8.166298 9.476965 4.644412 10.294263 7.905351 6.672317 9.103716 7.977615 4.952700 10.588821 2.469166 10.145689 0.000000 2.508701 3.270648 3.957954 6.003290 6.040796 7.589558 7.617601 9.798442 11.426555 8.205108 5.384227 8.577826 6.196828 6.173524 3.900010 9.612867 8.536008 9.291314 3.408634 10.352907 3.400268 9.864009 2.157106 2.155528 1.082780 8.871805 10.626883 2.707456 10.991091 9.374401 8.171909 10.209018 8.232710 4.297835 11.429099 4.291523 10.611684 2.481918 0.000000 8.370631 6.983038 7.050198 3.046910 5.196211 2.647591 3.884110 2.065968 3.811195 3.204502 3.636908 2.800887 2.835020 4.144902 4.582199 3.827463 4.913863 2.161703 5.060182 4.872748 5.473567 5.356025 6.240555 6.580407 6.923858 1.084656 3.364379 7.057125 3.245097 3.775071 3.227145 3.872538 5.606488 4.792218 5.587059 5.541636 6.325902 7.372970 7.906941 0.000000 12.154785 11.001668 11.035845 5.172686 8.032741 4.091088 5.935492 3.808409 2.070662 4.573996 6.450111 2.735518 5.168291 6.838709 7.657546 4.106517 6.744463 2.155712 8.639986 5.219237 8.071709 6.476407 9.831118 9.337437 10.156876 3.360937 1.085672 10.936231 3.247529 2.474054 3.147832 3.120771 7.780729 8.607285 5.306425 7.557831 7.384474 9.807655 11.159461 4.290360 0.000000 12.187626 10.497940 10.783353 6.658347 9.072499 6.035698 7.342213 2.063798 2.064441 6.348792 7.704385 5.269365 6.707370 8.049855 8.683976 6.051739 7.998879 3.760730 9.109156 6.839530 9.457435 7.801303 10.205815 10.516328 10.869899 3.247211 3.244685 10.850719 1.084003 5.740547 5.713362 5.468771 8.860976 8.746464 6.927098 9.382105 8.559229 11.203347 11.781944 4.120402 4.124831 0.000000 C20H13F3N4O2 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 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.338,-.3435,-.7729;4.9924,-1.7245,-1.7712;4.7621,.415,-2.0657;-.4364,-1.5078,1.5967;1.1798,2.5635,-.1647;-1.8779,.1706,1.0128;-1.0928,2.1485,.0077;-3.5893,-2.4127,-1.9004;-5.6188,-2.4372,-.646;-2.1409,1.3604,.4037;.5171,.4828,.7555;-2.9975,-.6945,1.4244;-.5611,-.3566,1.1489;.3224,1.7467,.1945;1.9057,-.0088,.9376;-3.4526,1.8152,.1623;-1.3134,3.3613,-.593;-3.6592,-1.4096,.2719;2.8043,-.0146,-.1349;-3.6651,3.0305,-.4441;2.3483,-.4704,2.185;-2.5733,3.825,-.829;4.1093,-.4688,.0463;3.6528,-.9269,2.3583;4.5443,-.9313,1.2892;-2.9905,-1.754,-.8988;-5.0003,-1.7767,.3402;5.0407,-.5213,-1.1263;-4.8747,-2.7242,-1.718;-3.7228,-.1036,1.9824;-2.5809,-1.4231,2.116;-4.2935,1.2046,.4485;-.4177,3.8999,-.8571;2.4821,.3336,-1.1074;-4.6788,3.3664,-.6237;1.6654,-.4653,3.0256;-2.7075,4.7849,-1.3075;3.9781,-1.2744,3.3317;5.5601,-1.2829,1.4194;-1.9491,-1.49,-1.048;-5.5948,-1.5268,1.2136;-5.3655,-3.2599,-2.5224; 0.2744153 0.0885737 0.0793453 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.25D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.36D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 -4.99594803e+00 2.90977267e+00 1.23901406e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 7 7 7 7 6 6 6 6 6 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 0.016184558 -0.000521027 -0.003681986 -0.000327983 0.013181959 0.012318600 -0.003303637 -0.013059974 0.008514420 0.000601047 0.020094180 -0.001637313 0.015619140 -0.012137029 0.001960068 -0.000833289 0.001425544 -0.001734354 0.003906338 -0.001978230 0.000491670 0.005713789 0.000964782 0.011296733 -0.012237774 0.001783692 -0.000701931 -0.007432432 -0.001450958 -0.000853365 0.002832155 0.001202087 -0.000084448 -0.004885879 0.003789218 -0.005130841 0.002229096 -0.011694766 0.000834647 -0.007369590 0.009278702 -0.000784201 -0.000135045 0.000181104 0.000119967 -0.005109456 0.001688218 -0.000803741 0.003157212 -0.007902335 0.001597503 0.000015495 0.001390687 -0.001522183 -0.002204508 -0.002917050 0.005013072 -0.004352769 -0.003177919 0.000442033 -0.002205806 0.000799614 -0.004941010 -0.002382355 -0.004495538 0.000842557 -0.000794299 -0.000103349 -0.001328867 0.001072827 0.002652683 -0.003708386 0.005362377 0.002800897 -0.000528907 0.009589325 -0.002250211 -0.003733431 -0.000169514 -0.001758455 -0.010543520 -0.009013621 0.000361288 -0.012379101 -0.006532879 0.002563534 0.009757406 -0.000293474 -0.000582902 0.000314267 0.001515187 0.000753681 0.000752685 0.000308876 0.000693997 0.000168764 0.001231110 0.001208929 -0.000253048 0.001027703 -0.000907316 0.000531582 -0.001332641 -0.000623668 0.000022830 -0.001429221 0.000164156 -0.000124368 -0.000072251 -0.001307845 0.000296070 0.000534426 0.000709591 -0.001096728 0.001288248 -0.000536233 0.001631114 0.000845101 -0.000424174 -0.001373505 -0.000052685 -0.000180976 -0.000963917 -0.000562901 0.000321410 0.001003160 0.020094180 0.005147737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42852038873 -1439.42852311153 -0.000002722797 -1439.42852312556 -0.000000014034 -1439.42852313761 -0.000000012044 -1439.42852314158 -0.000000003977 -1439.42852314180 -0.000000000214 -1439.42852314175 0.000000000048 -1439.42852314145 0.000000000296 -1439.42852314169 -0.000000000235 -1439.42852314 9 1.433914777157e+03 -8.686718779041e+03 3.153989216416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT354118.500S Tue Nov 7 08:47:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C 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 -0.127962 -0.089393 -0.138118 -0.431441 -0.439695 0.349226 0.123362 -0.169273 -0.172697 -0.172894 0.949925 -1.102465 -0.790300 -0.652099 1.435585 0.050814 0.384831 1.071847 -0.662811 -0.307659 -0.391553 -0.376612 -0.596537 -0.342649 -0.382779 -0.195536 -0.371300 0.980730 0.029991 0.241025 0.255056 0.212140 0.215361 0.170310 0.195476 0.165972 0.190092 0.169319 0.175374 0.195965 0.176305 0.175066 -0.00000 -24.72110 -24.72064 -24.71639 -19.10810 -19.10444 -14.42477 -14.39414 -14.33144 -14.33132 -10.43602 -10.30707 -10.29688 -10.29531 -10.24586 -10.24476 -10.23019 -10.23013 -10.22838 -10.21620 -10.20817 -10.20761 -10.20598 -10.20080 -10.20006 -10.19069 -10.19019 -10.18609 -10.18470 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1.28602 1.30876 1.32034 1.32808 1.33497 1.35541 1.35740 1.36544 1.37932 1.38657 1.38951 1.39528 1.40620 1.41387 1.42009 1.42676 1.43641 1.44837 1.46284 1.46829 1.47431 1.48143 1.48375 1.49243 1.49634 1.49879 1.51094 1.51717 1.52063 1.53022 1.53122 1.53424 1.54061 1.55064 1.55939 1.56090 1.56285 1.57667 1.57870 1.57957 1.59083 1.59617 1.60304 1.61222 1.61854 1.62768 1.64011 1.64477 1.65311 1.66219 1.66877 1.68881 1.70043 1.70524 1.71500 1.72305 1.72755 1.73393 1.74307 1.74924 1.76014 1.76495 1.77195 1.77994 1.78583 1.79275 1.79770 1.80070 1.80640 1.82210 1.82449 1.83183 1.84212 1.84890 1.85725 1.86209 1.87279 1.88120 1.89209 1.91748 1.92220 1.92821 1.93148 1.93979 1.94311 1.95127 1.95889 1.96646 1.96930 1.98559 1.99474 2.00104 2.00775 2.01670 2.01849 2.02412 2.03386 2.05407 2.06138 2.07190 2.07433 2.08297 2.09809 2.10729 2.11403 2.11791 2.12869 2.15522 2.16571 2.17409 2.18304 2.18814 2.19618 2.20685 2.22328 2.24257 2.24553 2.26611 2.28680 2.29707 2.31728 2.32259 2.33557 2.36038 2.37151 2.37423 2.40451 2.40903 2.41509 2.41783 2.43282 2.44510 2.45387 2.45725 2.47709 2.49627 2.50458 2.52377 2.53103 2.55152 2.57597 2.60006 2.61909 2.62821 2.64274 2.65282 2.67080 2.68255 2.68769 2.69915 2.70480 2.71306 2.71913 2.73142 2.74023 2.74791 2.75458 2.76180 2.76623 2.77113 2.77867 2.78480 2.79540 2.79803 2.81118 2.81406 2.81946 2.82505 2.83217 2.83675 2.83984 2.84229 2.86037 2.86717 2.86929 2.87983 2.88473 2.89071 2.89710 2.90190 2.90989 2.92250 2.92641 2.93231 2.93838 2.94160 2.95378 2.95727 2.96288 2.97506 2.98556 2.99894 3.00169 3.01173 3.03603 3.04242 3.05221 3.07273 3.10716 3.12402 3.19718 3.21592 3.23865 3.25824 3.28611 3.29557 3.32477 3.34048 3.34930 3.35620 3.38260 3.38651 3.41365 3.42691 3.44404 3.48513 3.49804 3.50332 3.52443 3.55737 3.57474 3.57914 3.60115 3.60813 3.62418 3.63814 3.66877 3.67478 3.69626 3.71263 3.73217 3.74436 3.75241 3.75961 3.76705 3.77600 3.77746 3.78326 3.79578 3.82316 3.86728 3.88033 3.90967 3.91285 3.91844 3.93079 3.94094 3.95588 3.97707 3.99772 4.02331 4.03098 4.04733 4.10072 4.11776 4.15694 4.15832 4.16850 4.17694 4.19675 4.27352 4.28376 4.37847 4.40565 4.43022 4.49169 4.70110 4.84858 4.89780 4.90125 4.91776 4.92458 4.95997 5.08151 5.11809 5.14133 5.26333 5.26939 5.30315 5.35291 5.79326 5.81768 6.32165 6.34672 6.36300 6.38067 6.39321 6.41014 6.46500 6.71801 6.72836 23.50316 23.63034 23.69391 23.75890 23.79813 23.87626 23.91535 23.93825 23.94309 23.94645 23.95647 23.96764 23.99481 24.03892 24.07968 24.09335 24.10462 24.11421 24.16764 24.18197 35.55177 35.60837 35.62067 35.64231 50.04848 50.06658 66.75170 66.76318 66.81387 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 39 40 41 42 F F F O O N N N N C C C C C 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 -0.138774 -0.102488 -0.136850 -0.432347 -0.446944 0.351494 0.123451 -0.170080 -0.178549 -0.177920 0.927891 -1.077640 -0.804460 -0.620352 1.484889 0.057748 0.370830 1.072865 -0.598681 -0.320309 -0.427381 -0.369244 -0.459419 -0.378497 -0.489454 -0.211683 -0.364483 0.921681 0.019674 0.242479 0.256417 0.212089 0.216919 0.176166 0.198464 0.170268 0.192466 0.171923 0.178174 0.200682 0.179410 0.179578 -0.00000 -5.19007911e+00 2.98601784e+00 1.40899430e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1919 7.5897 3.5813 15.6350 -163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125 0.1358 -0.4855 0.3497 -35.9345 3.3576 -8.8125 -55.0258 104.0379 11.1530 -41.0536 101.8434 109.7704 17.8945 7.5850 -36.0197 9.4741 -13071.1508 -3069.2137 -1560.9635 -781.0231 22.1361 -423.7061 -127.6804 -111.6090 -38.3236 -2561.7929 -2183.2354 -828.0570 -168.9061 47.8169 -28.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.4285231 4.948E-9 4.281E-5 -4.4990525,7.210126,-2.7110735,26.0567522,5.2437965,-4.0973025 C01 [X(C20H13F3N4O2)] -4.8696868 -2.8875298 -2.4055791 0.000056956 -0.000070845 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1635,.6452,1.137;4.6768,1.5939,2.4036;4.6288,-.5564,2.1019;-.6258,1.8759,-1.1551;1.2985,-2.3814,-.4753;-1.9278,-.0052,-1.1128;-.9967,-2.114,-.6388;-3.9327,1.5485,2.3013;-5.9244,1.7538,1.0037;-2.1,-1.3325,-.8585;.4782,-.1874,-.8342;-3.1087,.8489,-1.3303;-.6597,.6403,-1.0391;.3817,-1.5674,-.6429;1.8221,.4421,-.811;-3.3721,-1.9368,-.8112;-1.1245,-3.4578,-.3968;-3.8595,1.1703,-.0612;2.6896,.2268,.2655;-3.4918,-3.2838,-.564;2.2534,1.258,-1.866;-2.3441,-4.0651,-.3546;3.9536,.8136,.2757;3.5164,1.8449,-1.8478;4.3771,1.6285,-.7752;-3.2533,1.2352,1.1895;-5.2256,1.4362,-.0927;4.8472,.6185,1.4626;-5.2355,1.7964,2.1478;-3.7649,.3768,-2.0604;-2.7408,1.7681,-1.7802;-4.2562,-1.339,-.963;-.1916,-3.9761,-.2443;2.3752,-.3964,1.0924;-4.476,-3.7339,-.53;1.5948,1.428,-2.7089;-2.4051,-5.1263,-.1582;3.8341,2.4679,-2.6755;5.3609,2.0806,-.7575;-2.1967,1.0228,1.3122;-5.7737,1.3871,-1.0286;-5.7916,2.0536,3.042; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization Triflumezopyrim CONF7 water EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1635,.6452,1.137;4.6768,1.5939,2.4036;4.6288,-.5564,2.1019;-.6258,1.8759,-1.1551;1.2985,-2.3814,-.4753;-1.9278,-.0052,-1.1128;-.9967,-2.114,-.6388;-3.9327,1.5485,2.3013;-5.9244,1.7538,1.0037;-2.1,-1.3325,-.8585;.4782,-.1874,-.8342;-3.1087,.8489,-1.3303;-.6597,.6403,-1.0391;.3817,-1.5674,-.6429;1.8221,.4421,-.811;-3.3721,-1.9368,-.8112;-1.1245,-3.4578,-.3968;-3.8595,1.1703,-.0612;2.6896,.2268,.2655;-3.4918,-3.2838,-.564;2.2534,1.258,-1.866;-2.3441,-4.0651,-.3546;3.9536,.8136,.2757;3.5164,1.8449,-1.8478;4.3771,1.6285,-.7752;-3.2533,1.2352,1.1895;-5.2256,1.4362,-.0927;4.8472,.6185,1.4626;-5.2355,1.7964,2.1478;-3.7649,.3768,-2.0604;-2.7408,1.7681,-1.7802;-4.2562,-1.339,-.963;-.1916,-3.9761,-.2443;2.3752,-.3964,1.0924;-4.476,-3.7339,-.53;1.5948,1.428,-2.7089;-2.4051,-5.1263,-.1582;3.8341,2.4679,-2.6755;5.3609,2.0806,-.7575;-2.1967,1.0228,1.3122;-5.7737,1.3871,-1.0286;-5.7916,2.0536,3.042; Optimization Triflumezopyrim CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF7/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 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3563 1.366 1.3553 1.2415 1.2374 1.3623 1.4736 1.4249 1.3698 1.4829 1.3713 1.3401 1.3351 1.3385 1.3361 1.4092 1.422 1.3965 1.4842 1.5092 1.0892 1.0876 1.3992 1.4018 1.3747 1.0779 1.3631 1.078 1.3914 1.3921 1.3936 1.0821 1.4041 1.0828 1.3928 1.0831 1.0809 1.3957 1.4985 1.3921 1.0836 1.0828 1.0847 1.0857 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.4021 122.9742 117.2753 122.5427 120.8205 116.6364 116.277 116.0908 118.9471 122.5617 118.4912 122.6619 118.6835 118.6525 113.4534 109.3017 106.2506 110.8734 109.641 107.0265 118.0611 124.8156 117.1232 116.4772 128.1269 115.3957 120.5417 120.9075 118.5501 120.3196 119.8576 119.8216 121.6972 114.5507 123.752 123.3041 120.6535 116.039 120.2069 119.7629 120.0301 120.0628 119.4805 120.4565 120.9573 119.3425 119.6991 118.603 119.5709 121.8256 121.0387 119.4607 119.4387 120.3469 119.8738 119.778 118.8991 120.4714 120.6289 122.3971 116.4736 121.1269 122.6238 116.9575 120.4181 105.8066 106.6617 112.7096 105.9021 112.2275 112.9794 126.5661 116.7296 116.7036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -179.0765 0.8768 -6.0432 173.9101 74.9378 -49.3581 -164.5246 -98.4883 137.2157 22.0492 -172.8295 7.0625 0.3425 -179.7655 1.1042 -178.851 -179.1376 0.9072 -177.7115 2.4282 2.5208 -177.3394 -0.5211 179.6139 179.2509 -0.6141 0.0852 -179.3652 0.4931 -179.8147 -0.345 179.3599 -0.3656 179.9422 179.3385 -1.0631 -0.708 178.8905 176.7164 -3.1675 -2.7403 177.3758 178.9189 -1.2401 -1.6242 178.2168 126.8036 -53.5069 -52.6752 127.0143 28.5689 -152.1185 152.0084 -28.679 -90.0329 89.2797 179.5423 -0.5558 -0.1544 179.7475 -179.7369 -0.1054 -0.0414 179.5901 0.1179 179.9614 -179.4807 0.3628 -0.0895 -179.8231 179.7628 0.0292 178.6405 -1.9342 -0.7013 178.724 -178.5209 1.7841 0.8397 -178.8553 0.3494 177.4735 -179.5523 -2.4281 0.2828 -179.99 -179.5592 0.1681 0.0475 179.6395 -179.5827 0.0092 -0.3396 179.9461 -177.4644 2.8213 150.1955 -90.4631 29.193 -32.6338 86.7076 -153.6364 0.1408 179.8547 -179.4515 0.2624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00089 0.00116 0.00414 0.00592 0.00674 0.00783 0.00849 0.01173 0.01328 0.01378 0.01432 0.01471 0.01565 0.01665 0.01703 0.01768 0.01900 0.01984 0.02019 0.02220 0.02262 0.02308 0.02435 0.02592 0.02601 0.02689 0.02814 0.02895 0.03003 0.03093 0.03807 0.03957 0.04446 0.04784 0.04900 0.05566 0.05995 0.09075 0.10738 0.10999 0.11108 0.11734 0.11896 0.12002 0.12110 0.12240 0.12288 0.12450 0.12734 0.13192 0.13777 0.13867 0.14150 0.17391 0.18074 0.18749 0.18936 0.19069 0.19151 0.19397 0.19750 0.20182 0.20802 0.20886 0.21419 0.22430 0.22697 0.23367 0.23462 0.23769 0.24019 0.24042 0.24735 0.26134 0.26822 0.27711 0.28742 0.29364 0.30718 0.30805 0.32433 0.32780 0.33562 0.34029 0.34131 0.35282 0.35395 0.35731 0.35837 0.35849 0.36017 0.36131 0.36289 0.36301 0.36670 0.36836 0.37250 0.38199 0.38271 0.39610 0.41760 0.42899 0.43315 0.43951 0.44439 0.44930 0.45644 0.45993 0.46542 0.46685 0.49330 0.49805 0.49839 0.50362 0.51040 0.52564 0.56368 0.56690 0.67452 0.70829 Angle between quadratic step and forces= 81.24 degrees. 1 2 3 0.00890986 0.00005703 0.00000000 0.00004886 0.00000028 0.00000028 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 R40 R41 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 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0.00035 0.00117 0.00117 -0.00037 -0.00037 -0.00032 -0.00049 -0.00005 -0.00022 0.00060 0.00029 0.00037 0.00007 -0.00018 -0.00024 0.00020 0.00014 0.00015 0.00043 -0.00022 0.00006 0.00209 0.00356 0.00043 0.00190 -0.00065 -0.00034 -0.00049 -0.00018 0.00129 0.00090 0.00130 0.00091 -0.00116 0.00016 -0.00252 -0.00120 0.01493 0.01690 0.01517 0.01634 0.01830 0.01657 -0.00053 -0.00185 -0.00014 -0.00146 2.56247 2.58140 2.56162 2.34598 2.33847 2.57448 2.78467 2.69300 2.58868 2.80225 2.59145 2.53237 2.52303 2.52934 2.52494 2.66297 2.68718 2.63909 2.80464 2.85183 2.05845 2.05531 2.64379 2.64909 2.59782 2.03703 2.57594 2.03729 2.62957 2.63077 2.63350 2.04499 2.65349 2.04627 2.63215 2.04679 2.04264 2.63719 2.83169 2.63099 2.04763 2.04613 2.04965 2.05159 2.04839 2.08411 2.14636 2.04680 2.13881 2.10885 2.03552 2.02911 2.02596 2.07585 2.13933 2.06800 2.14085 2.07213 2.07017 1.98049 1.90755 1.85396 1.93536 1.91351 1.86799 2.06034 2.17885 2.04399 2.03268 2.23642 2.01408 2.10315 2.11103 2.06898 2.09993 2.09186 2.09137 2.12394 1.99926 2.15998 2.15181 2.10598 2.02534 2.09810 2.09041 2.09467 2.09557 2.08524 2.10238 2.11104 2.08294 2.08919 2.07000 2.08682 2.12635 2.11275 2.08299 2.08643 2.10058 2.09221 2.09037 2.07488 2.10287 2.10542 2.13631 2.03304 2.11379 2.14018 2.04128 2.10172 1.84769 1.86164 1.96804 1.84769 1.95877 1.97059 2.20936 2.03708 2.03673 -3.12812 0.01256 -0.10654 3.03413 1.30856 -0.86130 -2.87106 -1.71979 2.39354 0.38378 -3.01499 0.12509 0.00899 -3.13412 0.01788 -3.12284 -3.12807 0.01440 -3.09886 0.04530 0.04692 -3.09211 -0.00863 3.13552 3.12886 -0.01018 0.00135 -3.13059 0.00870 -3.13884 -0.00585 3.13033 -0.00649 3.14105 3.13151 -0.01736 -0.01100 3.12332 3.08460 -0.05537 -0.04706 3.09616 3.12078 -0.02373 -0.03075 3.10793 2.21674 -0.93185 -0.91532 2.21928 0.50109 -2.65290 2.65581 -0.49818 -1.56849 1.56071 3.13077 -0.01088 -0.00399 3.13754 -3.13583 -0.00067 -0.00109 3.13406 0.00174 3.14043 -3.13258 0.00611 -0.00097 -3.13821 3.13783 0.00058 3.11769 -0.03400 -0.01204 3.11946 -3.11563 0.03157 0.01443 -3.12156 0.00819 3.10106 -3.13335 -0.04047 0.00428 3.14143 -3.13439 0.00276 0.00212 3.13620 -3.13301 0.00107 -0.00708 3.14082 -3.09986 0.04804 2.63634 -1.56198 0.52468 -0.55323 1.53164 -2.66489 0.00193 3.13721 -3.13215 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000046 0.060582 0.008917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.781152e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2659.4207804692 42 42 42 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 -0.0459104481 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.171330 0.000000 2.174918 2.171874 0.000000 7.270688 6.392282 6.643376 0.000000 5.952126 5.958469 4.589431 4.721184 0.000000 8.423428 7.651324 7.323014 2.288192 4.057301 0.000000 7.876301 7.429250 6.448558 4.040292 2.316554 2.353430 0.000000 10.203213 8.610230 8.818699 4.794816 7.107689 4.253194 5.538805 0.000000 12.139424 10.694451 10.858796 5.722903 8.453321 4.852514 6.476155 2.385974 0.000000 8.728087 8.070332 7.392094 3.543326 3.577321 1.362301 1.369811 4.652237 5.255417 0.000000 6.074673 5.593250 5.097438 2.362002 2.369645 2.428931 2.434240 5.683395 6.938316 2.821174 0.000000 9.597075 8.666696 8.580429 2.692709 5.530772 1.473560 3.703718 3.789091 3.767618 2.449140 3.766449 0.000000 7.161824 6.421795 6.266239 1.241479 3.644623 1.424877 2.803641 4.763979 5.755892 2.449303 1.421966 2.475084 0.000000 6.441480 6.141852 5.156869 3.624047 1.237410 2.827559 1.482912 6.082073 7.315034 2.502161 1.396503 4.300482 2.472970 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0.2744153 0.0885737 0.0793453 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= 716 RedAO= T EigKep= 1.25D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.36D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42852314165 -1439.42852314151 0.000000000141 -1439.42852314 2 1.433914776844e+03 -8.686718777834e+03 3.153989215523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 3.96D+02 7.29D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 6.88D+01 1.30D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 6.43D-01 9.46D-02. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.14D-03 5.46D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 9.32D-06 1.79D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 1.87D-08 1.07D-05. 69 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 4.20D-11 5.19D-07. 5 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 7.91D-14 3.01D-08. 4 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.43D-16 1.33D-09. 1 vectors produced by pass 9 Test12= 6.22D-14 1.00D-09 XBig12= 5.86D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 835 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.66 Bohr**3. 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1.76014 1.76495 1.77195 1.77994 1.78583 1.79275 1.79770 1.80070 1.80640 1.82210 1.82449 1.83183 1.84212 1.84890 1.85725 1.86209 1.87279 1.88120 1.89209 1.91748 1.92220 1.92821 1.93148 1.93979 1.94311 1.95127 1.95889 1.96646 1.96930 1.98559 1.99474 2.00104 2.00775 2.01670 2.01849 2.02412 2.03386 2.05407 2.06138 2.07190 2.07433 2.08297 2.09809 2.10729 2.11403 2.11791 2.12869 2.15522 2.16571 2.17409 2.18304 2.18814 2.19618 2.20685 2.22328 2.24257 2.24553 2.26611 2.28680 2.29707 2.31728 2.32259 2.33557 2.36038 2.37151 2.37423 2.40451 2.40903 2.41509 2.41783 2.43282 2.44510 2.45387 2.45725 2.47709 2.49627 2.50458 2.52377 2.53103 2.55152 2.57597 2.60006 2.61909 2.62821 2.64274 2.65282 2.67080 2.68255 2.68769 2.69915 2.70480 2.71306 2.71913 2.73142 2.74023 2.74791 2.75458 2.76180 2.76623 2.77113 2.77867 2.78480 2.79540 2.79803 2.81118 2.81406 2.81946 2.82505 2.83217 2.83675 2.83984 2.84229 2.86037 2.86717 2.86929 2.87983 2.88473 2.89071 2.89710 2.90190 2.90989 2.92250 2.92641 2.93231 2.93838 2.94160 2.95378 2.95727 2.96288 2.97506 2.98556 2.99894 3.00169 3.01173 3.03603 3.04242 3.05221 3.07273 3.10716 3.12402 3.19718 3.21592 3.23865 3.25824 3.28611 3.29557 3.32477 3.34048 3.34930 3.35620 3.38260 3.38651 3.41365 3.42691 3.44404 3.48513 3.49804 3.50332 3.52443 3.55737 3.57474 3.57914 3.60115 3.60813 3.62418 3.63814 3.66877 3.67478 3.69626 3.71263 3.73217 3.74436 3.75241 3.75961 3.76705 3.77600 3.77746 3.78326 3.79578 3.82316 3.86728 3.88033 3.90967 3.91285 3.91844 3.93079 3.94094 3.95588 3.97707 3.99772 4.02331 4.03098 4.04733 4.10072 4.11776 4.15694 4.15832 4.16850 4.17694 4.19675 4.27352 4.28376 4.37847 4.40565 4.43022 4.49169 4.70110 4.84858 4.89780 4.90125 4.91776 4.92458 4.95997 5.08151 5.11809 5.14133 5.26333 5.26939 5.30315 5.35291 5.79326 5.81768 6.32165 6.34672 6.36300 6.38067 6.39321 6.41014 6.46500 6.71801 6.72836 23.50316 23.63034 23.69391 23.75890 23.79813 23.87626 23.91535 23.93825 23.94309 23.94645 23.95647 23.96764 23.99481 24.03892 24.07968 24.09335 24.10462 24.11421 24.16764 24.18197 35.55177 35.60837 35.62067 35.64231 50.04848 50.06658 66.75170 66.76318 66.81387 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 39 40 41 42 F F F O O N N N N C C C C C 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 -0.138774 -0.102488 -0.136850 -0.432347 -0.446944 0.351494 0.123451 -0.170080 -0.178549 -0.177920 0.927891 -1.077640 -0.804460 -0.620352 1.484889 0.057748 0.370830 1.072865 -0.598681 -0.320309 -0.427381 -0.369244 -0.459419 -0.378497 -0.489454 -0.211683 -0.364483 0.921681 0.019674 0.242479 0.256417 0.212089 0.216919 0.176166 0.198464 0.170268 0.192466 0.171923 0.178174 0.200682 0.179410 0.179578 -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 24 25 26 27 28 29 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.138774 -0.102488 -0.136850 -0.432347 -0.446944 0.351494 0.123451 -0.170080 -0.178549 -0.177920 0.927891 -0.578744 -0.804460 -0.620352 1.484889 0.269837 0.587749 1.072865 -0.422515 -0.121844 -0.257113 -0.176778 -0.459419 -0.206574 -0.311280 -0.011001 -0.185073 0.921681 0.199252 0.00000 -5.19007895e+00 2.98601785e+00 1.40899426e+00 4.77567802e+02 -2.72031967e+01 3.92558505e+02 6.99137937e+00 -5.87544404e+01 3.40867346e+02 -19.5120 -8.4692 -0.0008 -0.0005 0.0005 2.9378 6.2998 16.0207 21.3926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.2550 15.6613 21.1319 33.6944 38.1435 45.5557 66.0947 87.3153 106.0495 125.4525 134.3043 172.2116 195.2141 206.5257 220.9895 252.8886 277.4105 319.6944 330.3584 336.6299 348.3416 379.7554 394.9628 408.5110 414.4573 423.6253 435.9878 454.0946 463.1710 470.9426 524.2098 540.0079 553.1264 563.3170 572.9779 632.7514 640.5006 651.0485 659.5015 686.1669 690.9798 706.5547 715.9854 720.5254 738.0123 743.0126 766.4190 768.1214 780.7411 814.4593 830.8729 854.2650 866.6355 874.1189 913.2233 932.7611 946.1476 960.2671 988.3993 1007.2092 1011.4067 1014.1491 1014.5202 1021.0320 1032.0036 1041.4055 1065.7550 1067.1927 1077.8030 1086.8183 1090.5854 1105.2853 1126.1001 1130.8983 1164.6144 1193.7928 1199.4149 1209.0847 1212.9796 1233.3065 1260.7285 1278.0678 1296.5720 1301.9346 1318.0942 1341.6934 1348.1768 1353.0616 1375.6406 1390.7764 1410.5434 1423.3090 1453.5771 1460.0897 1463.5943 1478.4578 1479.6763 1515.8115 1524.9229 1568.2711 1607.8253 1612.5335 1623.5925 1627.9494 1641.2270 1658.1541 1680.4673 3098.6432 3141.9417 3172.4111 3182.3190 3182.5726 3196.3422 3196.9017 3204.6926 3205.4732 3206.0837 3226.4868 3255.4258 3260.6355 17.6895 9.6891 6.2253 7.1305 7.0291 7.0913 6.1167 6.9494 6.4242 6.4502 6.9859 5.1285 5.5364 5.7809 8.3318 5.5152 5.6348 5.2171 5.4480 6.7110 7.4242 8.6516 4.1760 4.1641 4.2134 4.8594 3.4709 4.6491 6.8929 5.6286 6.6065 3.4434 6.5245 9.0479 10.2348 7.2320 7.2766 7.8055 8.4763 8.0922 6.6555 4.4217 2.2455 4.3463 2.3296 6.2268 5.1570 5.4868 1.7936 1.8835 4.4797 3.9650 1.4178 3.7301 2.3766 1.6372 1.4814 2.4418 1.3279 1.3714 1.3681 1.6638 5.8619 1.3372 8.5681 3.8594 4.7130 5.4607 4.4299 2.0765 5.0758 2.6574 1.9892 4.2225 1.8106 1.2348 1.1309 2.5408 1.8934 4.0100 2.3591 2.2802 2.9353 2.1522 4.0604 5.7065 2.2749 1.6499 1.6742 3.3096 1.2635 2.5207 2.6040 1.6938 3.2847 1.8871 1.4937 2.7944 3.2296 6.5871 6.6739 5.3857 5.8007 4.2397 5.9478 6.8481 8.0571 1.0636 1.1023 1.0923 1.0882 1.0917 1.0931 1.0924 1.0936 1.0951 1.0918 1.0946 1.0931 1.0953 0.0035 0.0014 0.0016 0.0048 0.0060 0.0087 0.0157 0.0312 0.0426 0.0598 0.0742 0.0896 0.1243 0.1453 0.2397 0.2078 0.2555 0.3142 0.3503 0.4481 0.5308 0.7351 0.3838 0.4094 0.4264 0.5138 0.3887 0.5648 0.8712 0.7355 1.0696 0.5916 1.1761 1.6916 1.9797 1.7060 1.7588 1.9493 2.1721 2.2448 1.8723 1.3005 0.6782 1.3294 0.7476 2.0254 1.7848 1.9074 0.6442 0.7361 1.8221 1.7048 0.6274 1.6792 1.1678 0.8393 0.7814 1.3266 0.7643 0.8197 0.8245 1.0082 3.5548 0.8214 5.3765 2.4661 3.1540 3.6642 3.0320 1.4451 3.5569 1.9127 1.4862 3.1817 1.4469 1.0368 0.9585 2.1884 1.6413 3.5936 2.2092 2.1945 2.9073 2.1494 4.1564 6.0524 2.4362 1.7797 1.8666 3.7717 1.4812 3.0086 3.2416 2.1275 4.1455 2.4303 1.9268 3.7829 4.4247 9.5453 10.1650 8.2510 9.0091 6.6202 9.4393 11.0935 13.4056 6.0167 6.4116 6.4772 6.4933 6.5152 6.5797 6.5778 6.6174 6.6295 6.6119 6.7137 6.8256 6.8611 0.0942 0.1031 2.2732 3.9228 0.3694 5.6936 6.5320 3.5023 1.4016 9.8400 0.9013 2.0669 1.0607 0.6426 3.8411 7.6314 6.4783 7.6486 14.0799 7.2092 4.1642 4.6016 3.0525 0.0564 3.5688 16.4439 38.6723 1.8776 14.5915 7.2477 13.3451 10.7840 53.2743 36.1986 8.4399 3.8663 31.9739 9.3822 14.9508 11.2147 4.6502 5.1864 54.8736 54.4258 55.3395 8.1010 77.3155 60.7599 49.1962 78.6983 14.4741 50.7404 4.2466 10.2369 16.3784 61.4270 22.8616 59.6678 1.2320 0.1350 6.7187 1.9494 7.0724 0.4091 446.2714 15.5086 75.0149 262.0930 48.1823 0.2370 245.6026 104.7202 72.0378 6.4186 50.0172 48.7032 0.7374 145.4875 282.2861 4.4229 10.2550 102.1191 150.4817 244.0004 64.9515 144.8833 112.7527 6.2407 22.0592 368.3584 32.5514 123.0702 150.3122 53.8589 162.9071 16.9449 26.5511 191.8818 54.9170 2072.6839 1022.2610 157.1348 169.6548 26.0946 110.1821 284.8516 297.4973 15.1728 14.0322 18.3094 6.3859 14.9148 16.4952 6.2781 4.1139 2.5816 1.8763 1.0408 6.3575 26.7000 -0.05 0.48 -0.04 0.41 -0.24 0.34 -0.27 -0.40 -0.29 0.00 -0.02 -0.03 -0.01 0.01 0.03 -0.00 -0.01 0.01 -0.01 0.01 0.04 -0.00 0.05 -0.05 -0.01 0.04 -0.05 -0.01 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.05 -0.01 0.02 0.07 -0.00 0.01 -0.02 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0.06 -0.04 -0.08 -0.07 -0.21 -0.05 0.01 -0.06 0.02 -0.14 -0.12 -0.01 -0.06 0.15 0.13 -0.29 0.04 0.17 0.04 -0.06 -0.00 -0.02 -0.03 0.03 0.06 -0.02 0.00 0.09 -0.03 0.04 -0.05 -0.05 -0.13 0.03 -0.08 0.02 -0.03 -0.07 -0.03 -0.06 0.05 -0.04 -0.10 0.25 -0.10 -0.01 -0.08 0.04 0.02 -0.02 -0.02 0.05 -0.11 0.02 0.05 -0.04 0.02 -0.02 -0.05 -0.07 0.03 0.03 -0.00 -0.02 -0.08 0.11 -0.07 -0.08 -0.03 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.06 -0.09 0.11 0.05 0.13 0.03 -0.09 -0.09 0.03 0.05 0.04 0.02 0.07 0.18 0.05 0.07 0.14 0.05 -0.01 -0.06 0.00 -0.05 0.14 -0.06 0.03 -0.02 0.01 -0.10 0.19 -0.09 0.08 -0.16 0.11 0.09 -0.17 -0.06 -0.00 -0.08 0.18 -0.09 -0.08 -0.08 0.02 -0.09 -0.03 -0.07 -0.09 0.17 0.06 0.16 0.03 -0.12 -0.10 0.02 0.08 0.26 0.08 0.08 0.18 0.07 0.02 -0.18 0.04 -0.05 0.18 -0.07 -0.14 0.28 -0.12 -0.06 0.11 -0.08 -0.02 0.07 -0.08 -0.13 0.07 -0.02 -0.03 0.04 0.21 0.02 -0.04 0.07 -0.01 0.01 0.07 0.02 -0.03 0.01 0.14 -0.12 0.09 -0.01 0.21 -0.15 0.01 -0.02 0.01 -0.00 -0.02 0.10 -0.03 0.02 0.04 -0.01 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2659.4207804692 42 42 42 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 -0.0459104481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171330 0.000000 2.174918 2.171874 0.000000 7.270688 6.392282 6.643376 0.000000 5.952126 5.958469 4.589431 4.721184 0.000000 8.423428 7.651324 7.323014 2.288192 4.057301 0.000000 7.876301 7.429250 6.448558 4.040292 2.316554 2.353430 0.000000 10.203213 8.610230 8.818699 4.794816 7.107689 4.253194 5.538805 0.000000 12.139424 10.694451 10.858796 5.722903 8.453321 4.852514 6.476155 2.385974 0.000000 8.728087 8.070332 7.392094 3.543326 3.577321 1.362301 1.369811 4.652237 5.255417 0.000000 6.074673 5.593250 5.097438 2.362002 2.369645 2.428931 2.434240 5.683395 6.938316 2.821174 0.000000 9.597075 8.666696 8.580429 2.692709 5.530772 1.473560 3.703718 3.789091 3.767618 2.449140 3.766449 0.000000 7.161824 6.421795 6.266239 1.241479 3.644623 1.424877 2.803641 4.763979 5.755892 2.449303 1.421966 2.475084 0.000000 6.441480 6.141852 5.156869 3.624047 1.237410 2.827559 1.482912 6.082073 7.315034 2.502161 1.396503 4.300482 2.472970 0.000000 4.762705 4.450737 4.166374 2.857724 2.891135 3.788571 3.809115 6.635410 8.063697 4.305183 1.484229 4.974808 2.500180 2.478082 0.000000 10.069299 9.358716 8.625885 4.711431 4.703783 2.430630 2.388236 4.706264 4.840323 1.409153 4.229183 2.845828 3.748439 3.775755 5.713094 0.000000 8.503079 8.186363 6.910981 5.410366 2.652528 3.616349 1.371319 6.342593 7.222300 2.383641 3.668146 4.832775 4.174097 2.429594 4.905408 2.745347 0.000000 10.108066 8.895141 8.928153 3.485930 6.276266 2.493825 4.395020 2.393751 2.395517 3.161567 4.610511 1.509168 3.387606 5.081504 5.776998 3.233277 5.386299 0.000000 3.605926 3.223224 2.783143 3.966048 3.047360 4.824309 4.459404 7.053089 8.779418 5.160933 2.504240 6.046017 3.618127 3.061133 1.399170 6.525708 5.344346 6.624796 0.000000 10.561957 9.966115 8.971553 5.931753 4.875370 3.673676 2.756646 5.635146 5.809711 2.414798 5.041940 4.220483 4.862597 4.237488 6.494650 1.374673 2.379543 4.497419 7.156909 0.000000 4.968176 4.920894 4.967766 3.029268 4.011381 4.432323 4.841505 7.464480 8.680879 5.165058 2.511010 5.404309 3.090532 3.603055 1.401751 6.554844 5.983945 6.374349 2.407756 7.438413 0.000000 9.838291 9.430011 8.183315 6.236153 4.014781 4.151016 2.388089 6.410155 6.965913 2.789437 4.819982 5.067936 5.044519 3.708388 6.154736 2.407305 1.363124 5.458247 6.644041 1.404112 7.194267 0.000000 2.377830 2.379036 2.380694 4.913864 4.221514 6.098275 5.823483 8.175362 9.949322 6.522127 3.783129 7.242697 4.800100 4.389873 2.421127 7.900122 6.669623 7.828485 1.393598 8.539714 2.770391 7.991259 0.000000 4.165977 4.414052 4.754300 4.199804 4.966300 5.796793 6.123997 8.531852 9.862515 6.528299 3.793200 6.719559 4.420971 4.787650 2.431778 7.926403 7.194572 7.619141 2.787143 8.778726 1.392839 8.455998 2.400811 0.000000 2.795511 3.193114 3.621470 5.023355 5.064298 6.521889 6.550092 8.861402 10.454759 7.122340 4.301461 7.546768 5.139609 5.118052 2.817242 8.530158 7.502111 8.280198 2.428144 9.278723 2.416042 8.818715 1.395698 1.392111 0.000000 9.435439 8.030505 8.134465 3.579372 6.047361 2.931929 4.433109 1.340082 2.727348 3.481041 4.476995 2.553386 3.470916 4.942262 5.512810 3.752139 5.391887 1.391446 6.098246 4.853125 6.297630 5.595054 7.276798 7.444868 7.889102 0.000000 11.482641 10.213460 10.290605 4.741397 7.568704 3.740848 5.548542 2.723208 1.338457 4.245192 5.976606 2.521480 4.730403 6.384912 7.153694 3.915216 6.392427 1.392111 8.015109 5.050412 7.688413 6.215850 9.207674 8.925842 9.628876 2.361092 0.000000 1.356286 1.365970 1.355252 6.195709 5.034640 7.274756 6.784833 8.868753 10.840999 7.580078 5.001272 8.435050 6.048526 5.399210 3.788281 8.902620 7.465548 8.856258 2.498315 9.427241 4.268077 8.772299 1.498452 3.772768 2.499827 8.128513 10.224946 0.000000 11.501529 9.917688 10.141112 5.671447 8.187042 4.981731 6.404953 1.335050 1.336100 5.353377 6.743444 4.185440 5.694760 7.117316 7.771653 5.115050 7.140105 2.676732 8.295398 6.016778 8.513721 6.998493 9.429198 9.620975 10.048603 2.272063 2.269275 10.174366 0.000000 10.434019 9.626562 9.415371 3.594563 5.979836 2.102112 3.985989 4.519507 3.993622 2.671709 4.452618 1.089231 3.279440 4.794136 5.725402 2.658526 4.944030 2.153003 6.862426 3.964066 6.085529 4.965831 8.076061 7.430858 8.337286 3.400125 2.669829 9.307944 4.678324 0.000000 9.437035 8.517923 8.647787 2.208089 5.936071 2.061814 4.406301 4.257664 4.229196 3.297508 3.883406 1.087552 2.480323 4.708396 4.849544 3.881210 5.642329 2.136287 6.004141 5.250175 5.020869 6.017991 7.067684 6.258039 7.189833 3.060369 3.021931 8.331544 4.653303 1.750122 0.000000 10.812880 9.986741 9.431300 4.853146 5.672704 2.687554 3.366008 4.370188 4.027033 2.158736 4.874179 2.497699 4.105923 4.654594 6.335762 1.077949 3.823257 2.695835 7.225336 2.127329 7.066464 3.384955 8.577237 8.445947 9.131047 3.502319 3.065839 9.622243 4.524022 2.095205 3.552258 0.000000 7.978282 7.857369 6.358908 5.938400 2.194823 4.420025 2.066689 7.141240 8.200919 3.317855 3.892446 5.741903 4.707717 2.507939 4.888452 3.820446 1.078049 6.322417 5.121138 3.387109 6.000391 2.157132 6.355702 7.085571 7.250374 6.211923 7.393103 7.029508 8.030221 5.917317 6.469414 4.898127 0.000000 3.929142 3.313258 2.474504 4.384139 2.749011 4.850960 4.161420 6.710741 8.574125 4.970931 2.711841 6.123229 3.850809 2.890760 2.152123 6.247276 4.882403 6.531271 1.082054 6.745528 3.391767 6.150244 2.149948 3.869160 3.405282 5.861047 7.907982 2.697708 7.990331 6.945433 6.253824 7.006382 4.603279 0.000000 11.625630 10.989322 9.996023 6.832693 5.931081 4.553709 3.839439 6.017911 5.879259 3.394159 6.100384 4.848923 5.827320 5.320191 7.562054 2.127760 3.365497 4.965030 8.225933 1.082834 8.484663 2.164582 9.611821 9.835596 10.353456 5.398537 5.242503 10.480259 6.191211 4.443701 5.903089 2.443649 4.300705 7.791700 0.000000 6.023030 5.971943 6.023816 2.746976 4.425820 4.124393 4.852552 7.461278 8.392210 4.969481 2.714929 4.935512 2.914040 3.835624 2.150808 6.292343 6.050702 6.068480 3.389527 7.257715 1.083100 7.157658 3.853464 2.146613 3.394193 6.224091 7.304998 5.351155 8.389073 5.500153 4.446985 6.703649 6.202418 4.288045 8.261232 0.000000 10.411941 10.093383 8.687171 7.293202 4.620798 5.231093 3.359774 7.275692 7.814871 3.869967 5.758720 6.129562 6.089033 4.546108 7.021542 3.396258 2.116774 6.463151 7.402067 2.177289 8.085636 1.080910 8.712237 9.301410 9.592006 6.557811 7.143310 9.392803 7.826372 5.979298 7.090575 4.291607 2.495901 6.840114 2.523032 8.090950 0.000000 4.825307 5.222191 5.709729 4.748880 5.897887 6.462003 6.962662 9.270201 10.453456 7.277179 4.658614 7.254865 5.119736 5.686234 3.410023 8.649049 8.055633 8.228557 3.870669 9.550272 2.148849 9.286371 3.385329 1.083556 2.147175 8.166298 9.476965 4.644412 10.294263 7.905351 6.672317 9.103716 7.977615 4.952700 10.588821 2.469166 10.145689 0.000000 2.508701 3.270648 3.957954 6.003290 6.040796 7.589558 7.617601 9.798442 11.426555 8.205108 5.384227 8.577826 6.196828 6.173524 3.900010 9.612867 8.536008 9.291314 3.408634 10.352907 3.400268 9.864009 2.157106 2.155528 1.082780 8.871805 10.626883 2.707456 10.991091 9.374401 8.171909 10.209018 8.232710 4.297835 11.429099 4.291523 10.611684 2.481918 0.000000 8.370631 6.983038 7.050198 3.046910 5.196211 2.647591 3.884110 2.065968 3.811195 3.204502 3.636908 2.800887 2.835020 4.144902 4.582199 3.827463 4.913863 2.161703 5.060182 4.872748 5.473567 5.356025 6.240555 6.580407 6.923858 1.084656 3.364379 7.057125 3.245097 3.775071 3.227145 3.872538 5.606488 4.792218 5.587059 5.541636 6.325902 7.372970 7.906941 0.000000 12.154785 11.001668 11.035845 5.172686 8.032741 4.091088 5.935492 3.808409 2.070662 4.573996 6.450111 2.735518 5.168291 6.838709 7.657546 4.106517 6.744463 2.155712 8.639986 5.219237 8.071709 6.476407 9.831118 9.337437 10.156876 3.360937 1.085672 10.936231 3.247529 2.474054 3.147832 3.120771 7.780729 8.607285 5.306425 7.557831 7.384474 9.807655 11.159461 4.290360 0.000000 12.187626 10.497940 10.783353 6.658347 9.072499 6.035698 7.342213 2.063798 2.064441 6.348792 7.704385 5.269365 6.707370 8.049855 8.683976 6.051739 7.998879 3.760730 9.109156 6.839530 9.457435 7.801303 10.205815 10.516328 10.869899 3.247211 3.244685 10.850719 1.084003 5.740547 5.713362 5.468771 8.860976 8.746464 6.927098 9.382105 8.559229 11.203347 11.781944 4.120402 4.124831 0.000000 C20H13F3N4O2 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 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.338,-.3435,-.7729;4.9924,-1.7245,-1.7712;4.7621,.415,-2.0657;-.4364,-1.5078,1.5967;1.1798,2.5635,-.1647;-1.8779,.1706,1.0128;-1.0928,2.1485,.0077;-3.5893,-2.4127,-1.9004;-5.6188,-2.4372,-.646;-2.1409,1.3604,.4037;.5171,.4828,.7555;-2.9975,-.6945,1.4244;-.5611,-.3566,1.1489;.3224,1.7467,.1945;1.9057,-.0088,.9376;-3.4526,1.8152,.1623;-1.3134,3.3613,-.593;-3.6592,-1.4096,.2719;2.8043,-.0146,-.1349;-3.6651,3.0305,-.4441;2.3483,-.4704,2.185;-2.5733,3.825,-.829;4.1093,-.4688,.0463;3.6528,-.9269,2.3583;4.5443,-.9313,1.2892;-2.9905,-1.754,-.8988;-5.0003,-1.7767,.3402;5.0407,-.5213,-1.1263;-4.8747,-2.7242,-1.718;-3.7228,-.1036,1.9824;-2.5809,-1.4231,2.116;-4.2935,1.2046,.4485;-.4177,3.8999,-.8571;2.4821,.3336,-1.1074;-4.6788,3.3664,-.6237;1.6654,-.4653,3.0256;-2.7075,4.7849,-1.3075;3.9781,-1.2744,3.3317;5.5601,-1.2829,1.4194;-1.9491,-1.49,-1.048;-5.5948,-1.5268,1.2136;-5.3655,-3.2599,-2.5224; 0.2744153 0.0885737 0.0793453 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= 716 RedAO= T EigKep= 1.25D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.36D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42852314159 -1439.42852314169 -0.000000000095 -1439.42852314 2 1.433914776886e+03 -8.686718778204e+03 3.153989215851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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. PT706.300S Tue Nov 7 11:01:05 2023 -24.72110 -24.72064 -24.71639 -19.10809 -19.10444 -14.42477 -14.39414 -14.33144 -14.33132 -10.43602 -10.30707 -10.29688 -10.29531 -10.24586 -10.24476 -10.23019 -10.23013 -10.22838 -10.21620 -10.20817 -10.20761 -10.20598 -10.20080 -10.20006 -10.19069 -10.19019 -10.18609 -10.18470 -10.18349 -1.32375 -1.23827 -1.23277 -1.07884 -1.05607 -1.02174 -0.99964 -0.96640 -0.90182 -0.88350 -0.85796 -0.83133 -0.81524 -0.79818 -0.78651 -0.75711 -0.73011 -0.71318 -0.68787 -0.67835 -0.67056 -0.66073 -0.64533 -0.63799 -0.62619 -0.60291 -0.59816 -0.58373 -0.57894 -0.55174 -0.54441 -0.54173 -0.53169 -0.50897 -0.50448 -0.50146 -0.48964 -0.48547 -0.48407 -0.48139 -0.47115 -0.46698 -0.46207 -0.45901 -0.44663 -0.44461 -0.44203 -0.43963 -0.42873 -0.42794 -0.42298 -0.42137 -0.41777 -0.41509 -0.41043 -0.40919 -0.40136 -0.38945 -0.38201 -0.36567 -0.36124 -0.34706 -0.33030 -0.32794 -0.31766 -0.30464 -0.28978 -0.28411 -0.27727 -0.27141 -0.27064 -0.26140 -0.22633 -0.08425 -0.05749 -0.04659 -0.04164 -0.03784 -0.02654 -0.01273 0.00029 0.01114 0.01653 0.02001 0.02432 0.03066 0.03321 0.03558 0.04252 0.04585 0.04784 0.04844 0.05336 0.05603 0.05999 0.06214 0.06645 0.06820 0.07170 0.07685 0.07764 0.08419 0.08770 0.08866 0.09401 0.10058 0.10172 0.10521 0.10667 0.10802 0.11091 0.11223 0.11685 0.11991 0.12126 0.12550 0.12963 0.13372 0.13555 0.13750 0.13856 0.14291 0.14336 0.14719 0.14850 0.15148 0.15591 0.15835 0.16332 0.16390 0.16439 0.16809 0.17123 0.17219 0.17766 0.17970 0.18111 0.18268 0.18643 0.19036 0.19074 0.19286 0.19495 0.19798 0.20062 0.20328 0.20551 0.20633 0.20949 0.21453 0.21523 0.21751 0.22036 0.22254 0.22529 0.22595 0.22905 0.23054 0.23332 0.23471 0.23607 0.24111 0.24238 0.24270 0.24398 0.24995 0.25300 0.25399 0.25736 0.25809 0.26072 0.26233 0.26579 0.26652 0.26716 0.27028 0.27218 0.27759 0.27922 0.28264 0.28475 0.28692 0.29297 0.29399 0.29631 0.30155 0.30447 0.30620 0.30957 0.31255 0.31565 0.31611 0.32029 0.32731 0.33110 0.33213 0.33484 0.33858 0.33965 0.34362 0.34444 0.34837 0.35067 0.35574 0.35795 0.36098 0.36600 0.36805 0.37022 0.37410 0.37588 0.38235 0.38412 0.39067 0.39499 0.39741 0.39894 0.40203 0.41057 0.41658 0.41930 0.42613 0.42830 0.43006 0.44112 0.45099 0.45890 0.46570 0.47237 0.47989 0.48102 0.48789 0.49180 0.49941 0.50749 0.51210 0.51758 0.52162 0.52963 0.53269 0.53946 0.54097 0.54842 0.55172 0.56475 0.56788 0.57408 0.57760 0.58122 0.58910 0.59697 0.59918 0.60253 0.60543 0.61202 0.62446 0.62510 0.62829 0.63294 0.63747 0.63915 0.64808 0.65131 0.65487 0.65645 0.66305 0.66984 0.67302 0.67376 0.68362 0.69148 0.69779 0.69901 0.70212 0.70784 0.71178 0.71460 0.71597 0.71995 0.72484 0.73016 0.73623 0.74273 0.74324 0.74903 0.75406 0.75854 0.76636 0.76941 0.77197 0.77669 0.78428 0.78741 0.78891 0.80192 0.80601 0.81071 0.81625 0.82664 0.83352 0.83933 0.84741 0.85135 0.85530 0.86378 0.87175 0.88149 0.88478 0.89129 0.89351 0.89948 0.90531 0.90854 0.91995 0.92714 0.93365 0.93682 0.94455 0.94882 0.95104 0.95502 0.96373 0.96642 0.97114 0.97780 0.99200 0.99573 1.00176 1.01216 1.02557 1.02664 1.03394 1.03895 1.04797 1.05356 1.05964 1.06442 1.06993 1.07587 1.08289 1.08679 1.08980 1.09680 1.10508 1.10881 1.11061 1.12528 1.12996 1.14736 1.15286 1.15747 1.16598 1.17155 1.17795 1.18655 1.21288 1.21448 1.23012 1.23463 1.25277 1.25891 1.27484 1.28057 1.28602 1.30876 1.32034 1.32808 1.33497 1.35541 1.35740 1.36544 1.37932 1.38657 1.38951 1.39528 1.40620 1.41387 1.42009 1.42676 1.43641 1.44837 1.46284 1.46829 1.47431 1.48143 1.48375 1.49243 1.49634 1.49879 1.51094 1.51717 1.52063 1.53022 1.53122 1.53424 1.54061 1.55064 1.55939 1.56090 1.56285 1.57667 1.57870 1.57957 1.59083 1.59617 1.60304 1.61222 1.61854 1.62768 1.64011 1.64477 1.65311 1.66219 1.66877 1.68881 1.70043 1.70524 1.71500 1.72305 1.72755 1.73393 1.74307 1.74924 1.76014 1.76495 1.77195 1.77994 1.78583 1.79275 1.79770 1.80070 1.80640 1.82210 1.82449 1.83183 1.84212 1.84890 1.85725 1.86209 1.87279 1.88120 1.89209 1.91748 1.92220 1.92821 1.93148 1.93979 1.94311 1.95127 1.95889 1.96646 1.96930 1.98559 1.99474 2.00104 2.00775 2.01670 2.01849 2.02412 2.03386 2.05407 2.06138 2.07190 2.07433 2.08297 2.09809 2.10729 2.11403 2.11791 2.12869 2.15522 2.16571 2.17409 2.18304 2.18814 2.19618 2.20685 2.22328 2.24257 2.24553 2.26611 2.28680 2.29707 2.31728 2.32259 2.33557 2.36038 2.37151 2.37423 2.40451 2.40903 2.41509 2.41783 2.43282 2.44510 2.45387 2.45725 2.47709 2.49627 2.50458 2.52377 2.53103 2.55152 2.57597 2.60006 2.61909 2.62821 2.64274 2.65282 2.67080 2.68255 2.68769 2.69915 2.70480 2.71306 2.71913 2.73142 2.74023 2.74791 2.75458 2.76180 2.76623 2.77113 2.77867 2.78480 2.79540 2.79803 2.81118 2.81406 2.81946 2.82505 2.83217 2.83675 2.83984 2.84229 2.86037 2.86717 2.86929 2.87983 2.88473 2.89071 2.89710 2.90190 2.90989 2.92250 2.92641 2.93231 2.93838 2.94160 2.95378 2.95727 2.96288 2.97506 2.98556 2.99894 3.00169 3.01173 3.03603 3.04242 3.05221 3.07273 3.10716 3.12402 3.19718 3.21592 3.23865 3.25824 3.28611 3.29557 3.32477 3.34048 3.34930 3.35620 3.38260 3.38651 3.41365 3.42691 3.44404 3.48513 3.49804 3.50332 3.52443 3.55737 3.57474 3.57914 3.60115 3.60813 3.62418 3.63814 3.66877 3.67478 3.69626 3.71263 3.73217 3.74436 3.75241 3.75961 3.76705 3.77600 3.77746 3.78326 3.79578 3.82316 3.86728 3.88033 3.90967 3.91285 3.91844 3.93079 3.94094 3.95588 3.97707 3.99772 4.02331 4.03098 4.04733 4.10072 4.11776 4.15694 4.15832 4.16850 4.17694 4.19675 4.27352 4.28376 4.37847 4.40565 4.43022 4.49169 4.70110 4.84858 4.89780 4.90125 4.91776 4.92458 4.95997 5.08151 5.11809 5.14133 5.26333 5.26939 5.30315 5.35291 5.79326 5.81768 6.32165 6.34672 6.36300 6.38067 6.39321 6.41014 6.46500 6.71801 6.72836 23.50316 23.63034 23.69391 23.75890 23.79813 23.87626 23.91535 23.93825 23.94309 23.94645 23.95647 23.96764 23.99481 24.03892 24.07968 24.09335 24.10462 24.11421 24.16764 24.18197 35.55177 35.60837 35.62067 35.64231 50.04848 50.06658 66.75170 66.76318 66.81387 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 39 40 41 42 F F F O O N N N N C C C C C 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 -0.138774 -0.102488 -0.136850 -0.432347 -0.446944 0.351494 0.123451 -0.170080 -0.178549 -0.177920 0.927891 -1.077640 -0.804460 -0.620352 1.484889 0.057748 0.370830 1.072865 -0.598681 -0.320309 -0.427381 -0.369244 -0.459419 -0.378497 -0.489454 -0.211683 -0.364483 0.921681 0.019674 0.242479 0.256417 0.212089 0.216919 0.176166 0.198464 0.170268 0.192466 0.171923 0.178174 0.200682 0.179410 0.179578 -0.00000 -13.1919 7.5897 3.5813 15.6350 -163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125 0.1358 -0.4855 0.3497 -35.9345 3.3576 -8.8125 -55.0258 104.0379 11.1530 -41.0536 101.8434 109.7704 17.8945 7.5850 -36.0197 9.4741 -13071.1508 -3069.2137 -1560.9635 -781.0231 22.1361 -423.7061 -127.6804 -111.6090 -38.3236 -2561.7929 -2183.2354 -828.0570 -168.9061 47.8169 -28.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-11-07T00:00:00.000 0 Wavefunction Triflumezopyrim CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4285231 RMSD=4.137e-10 Dipole=-4.8696866,-2.8875298,-2.4055791 Quadrupole=-4.4990519,7.2101257,-2.7110738,26.0567517,5.2437964,-4.0973026 PG=C01 [X(C20H13F3N4O2)] 0 6.1635325193 0.6451813254 1.136975284 0 4.6768034297 1.5938556246 2.4035966663 0 4.6287890032 -0.5564195697 2.1018518691 0 -0.6257553478 1.8759102916 -1.1551369538 0 1.2985290216 -2.3813824225 -0.4753083275 0 -1.9278063495 -0.0052303329 -1.1127678483 0 -0.9967317994 -2.1140445294 -0.6388096138 0 -3.9326996576 1.5484726388 2.3013305167 0 -5.9244277658 1.7538240562 1.0037467977 0 -2.1000218641 -1.3324728274 -0.8585353425 0 0.4782095337 -0.1874160563 -0.8341997238 0 -3.1087301499 0.8488614288 -1.3303122882 0 -0.6597023263 0.6403352371 -1.039069672 0 0.3817383603 -1.5673896951 -0.6429247562 0 1.8221419737 0.4420609446 -0.8109542093 0 -3.3721353082 -1.9367879308 -0.8111680486 0 -1.1245086972 -3.4577801891 -0.3968135612 0 -3.8595175792 1.1703219061 -0.0612298145 0 2.689593326 0.2267733274 0.2655479415 0 -3.4917835488 -3.2837529514 -0.5639905463 0 2.2533741431 1.2580456085 -1.8659960029 0 -2.3441190704 -4.0651309163 -0.3545965527 0 3.9535744362 0.8135985599 0.2756979984 0 3.5164197684 1.844888734 -1.8477968501 0 4.3771021468 1.6285487422 -0.7752317747 0 -3.2532929073 1.2352186143 1.1895305583 0 -5.2256312367 1.4362428721 -0.0927440501 0 4.8471869215 0.6184724208 1.4626019676 0 -5.2355156709 1.7963512377 2.1477548596 0 -3.7648747185 0.3768316613 -2.0604393455 0 -2.7407830886 1.7680980274 -1.780189043 0 -4.2562162661 -1.3390359373 -0.9630485755 0 -0.1916452885 -3.9761476665 -0.2443317884 0 2.3752264505 -0.3964077813 1.0923849479 0 -4.4760130821 -3.7339358185 -0.5299638484 0 1.5948159594 1.4279522201 -2.708930838 0 -2.405069355 -5.1263035572 -0.1582214629 0 3.8340596133 2.4678802711 -2.6754922461 0 5.3608513696 2.0805834188 -0.757465721 0 -2.1967406135 1.0227959473 1.3122221635 0 -5.7737430847 1.3871379139 -1.0286105576 0 -5.7916189008 2.0535510982 3.041991644 Gaussian 16 7-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1635,.6452,1.137;4.6768,1.5939,2.4036;4.6288,-.5564,2.1019;-.6258,1.8759,-1.1551;1.2985,-2.3814,-.4753;-1.9278,-.0052,-1.1128;-.9967,-2.114,-.6388;-3.9327,1.5485,2.3013;-5.9244,1.7538,1.0037;-2.1,-1.3325,-.8585;.4782,-.1874,-.8342;-3.1087,.8489,-1.3303;-.6597,.6403,-1.0391;.3817,-1.5674,-.6429;1.8221,.4421,-.811;-3.3721,-1.9368,-.8112;-1.1245,-3.4578,-.3968;-3.8595,1.1703,-.0612;2.6896,.2268,.2655;-3.4918,-3.2838,-.564;2.2534,1.258,-1.866;-2.3441,-4.0651,-.3546;3.9536,.8136,.2757;3.5164,1.8449,-1.8478;4.3771,1.6285,-.7752;-3.2533,1.2352,1.1895;-5.2256,1.4362,-.0927;4.8472,.6185,1.4626;-5.2355,1.7964,2.1478;-3.7649,.3768,-2.0604;-2.7408,1.7681,-1.7802;-4.2562,-1.339,-.963;-.1916,-3.9761,-.2443;2.3752,-.3964,1.0924;-4.476,-3.7339,-.53;1.5948,1.428,-2.7089;-2.4051,-5.1263,-.1582;3.8341,2.4679,-2.6755;5.3609,2.0806,-.7575;-2.1967,1.0228,1.3122;-5.7737,1.3871,-1.0286;-5.7916,2.0536,3.042; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2659.4207804692 42 42 42 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 -0.0459104481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171330 0.000000 2.174918 2.171874 0.000000 7.270688 6.392282 6.643376 0.000000 5.952126 5.958469 4.589431 4.721184 0.000000 8.423428 7.651324 7.323014 2.288192 4.057301 0.000000 7.876301 7.429250 6.448558 4.040292 2.316554 2.353430 0.000000 10.203213 8.610230 8.818699 4.794816 7.107689 4.253194 5.538805 0.000000 12.139424 10.694451 10.858796 5.722903 8.453321 4.852514 6.476155 2.385974 0.000000 8.728087 8.070332 7.392094 3.543326 3.577321 1.362301 1.369811 4.652237 5.255417 0.000000 6.074673 5.593250 5.097438 2.362002 2.369645 2.428931 2.434240 5.683395 6.938316 2.821174 0.000000 9.597075 8.666696 8.580429 2.692709 5.530772 1.473560 3.703718 3.789091 3.767618 2.449140 3.766449 0.000000 7.161824 6.421795 6.266239 1.241479 3.644623 1.424877 2.803641 4.763979 5.755892 2.449303 1.421966 2.475084 0.000000 6.441480 6.141852 5.156869 3.624047 1.237410 2.827559 1.482912 6.082073 7.315034 2.502161 1.396503 4.300482 2.472970 0.000000 4.762705 4.450737 4.166374 2.857724 2.891135 3.788571 3.809115 6.635410 8.063697 4.305183 1.484229 4.974808 2.500180 2.478082 0.000000 10.069299 9.358716 8.625885 4.711431 4.703783 2.430630 2.388236 4.706264 4.840323 1.409153 4.229183 2.845828 3.748439 3.775755 5.713094 0.000000 8.503079 8.186363 6.910981 5.410366 2.652528 3.616349 1.371319 6.342593 7.222300 2.383641 3.668146 4.832775 4.174097 2.429594 4.905408 2.745347 0.000000 10.108066 8.895141 8.928153 3.485930 6.276266 2.493825 4.395020 2.393751 2.395517 3.161567 4.610511 1.509168 3.387606 5.081504 5.776998 3.233277 5.386299 0.000000 3.605926 3.223224 2.783143 3.966048 3.047360 4.824309 4.459404 7.053089 8.779418 5.160933 2.504240 6.046017 3.618127 3.061133 1.399170 6.525708 5.344346 6.624796 0.000000 10.561957 9.966115 8.971553 5.931753 4.875370 3.673676 2.756646 5.635146 5.809711 2.414798 5.041940 4.220483 4.862597 4.237488 6.494650 1.374673 2.379543 4.497419 7.156909 0.000000 4.968176 4.920894 4.967766 3.029268 4.011381 4.432323 4.841505 7.464480 8.680879 5.165058 2.511010 5.404309 3.090532 3.603055 1.401751 6.554844 5.983945 6.374349 2.407756 7.438413 0.000000 9.838291 9.430011 8.183315 6.236153 4.014781 4.151016 2.388089 6.410155 6.965913 2.789437 4.819982 5.067936 5.044519 3.708388 6.154736 2.407305 1.363124 5.458247 6.644041 1.404112 7.194267 0.000000 2.377830 2.379036 2.380694 4.913864 4.221514 6.098275 5.823483 8.175362 9.949322 6.522127 3.783129 7.242697 4.800100 4.389873 2.421127 7.900122 6.669623 7.828485 1.393598 8.539714 2.770391 7.991259 0.000000 4.165977 4.414052 4.754300 4.199804 4.966300 5.796793 6.123997 8.531852 9.862515 6.528299 3.793200 6.719559 4.420971 4.787650 2.431778 7.926403 7.194572 7.619141 2.787143 8.778726 1.392839 8.455998 2.400811 0.000000 2.795511 3.193114 3.621470 5.023355 5.064298 6.521889 6.550092 8.861402 10.454759 7.122340 4.301461 7.546768 5.139609 5.118052 2.817242 8.530158 7.502111 8.280198 2.428144 9.278723 2.416042 8.818715 1.395698 1.392111 0.000000 9.435439 8.030505 8.134465 3.579372 6.047361 2.931929 4.433109 1.340082 2.727348 3.481041 4.476995 2.553386 3.470916 4.942262 5.512810 3.752139 5.391887 1.391446 6.098246 4.853125 6.297630 5.595054 7.276798 7.444868 7.889102 0.000000 11.482641 10.213460 10.290605 4.741397 7.568704 3.740848 5.548542 2.723208 1.338457 4.245192 5.976606 2.521480 4.730403 6.384912 7.153694 3.915216 6.392427 1.392111 8.015109 5.050412 7.688413 6.215850 9.207674 8.925842 9.628876 2.361092 0.000000 1.356286 1.365970 1.355252 6.195709 5.034640 7.274756 6.784833 8.868753 10.840999 7.580078 5.001272 8.435050 6.048526 5.399210 3.788281 8.902620 7.465548 8.856258 2.498315 9.427241 4.268077 8.772299 1.498452 3.772768 2.499827 8.128513 10.224946 0.000000 11.501529 9.917688 10.141112 5.671447 8.187042 4.981731 6.404953 1.335050 1.336100 5.353377 6.743444 4.185440 5.694760 7.117316 7.771653 5.115050 7.140105 2.676732 8.295398 6.016778 8.513721 6.998493 9.429198 9.620975 10.048603 2.272063 2.269275 10.174366 0.000000 10.434019 9.626562 9.415371 3.594563 5.979836 2.102112 3.985989 4.519507 3.993622 2.671709 4.452618 1.089231 3.279440 4.794136 5.725402 2.658526 4.944030 2.153003 6.862426 3.964066 6.085529 4.965831 8.076061 7.430858 8.337286 3.400125 2.669829 9.307944 4.678324 0.000000 9.437035 8.517923 8.647787 2.208089 5.936071 2.061814 4.406301 4.257664 4.229196 3.297508 3.883406 1.087552 2.480323 4.708396 4.849544 3.881210 5.642329 2.136287 6.004141 5.250175 5.020869 6.017991 7.067684 6.258039 7.189833 3.060369 3.021931 8.331544 4.653303 1.750122 0.000000 10.812880 9.986741 9.431300 4.853146 5.672704 2.687554 3.366008 4.370188 4.027033 2.158736 4.874179 2.497699 4.105923 4.654594 6.335762 1.077949 3.823257 2.695835 7.225336 2.127329 7.066464 3.384955 8.577237 8.445947 9.131047 3.502319 3.065839 9.622243 4.524022 2.095205 3.552258 0.000000 7.978282 7.857369 6.358908 5.938400 2.194823 4.420025 2.066689 7.141240 8.200919 3.317855 3.892446 5.741903 4.707717 2.507939 4.888452 3.820446 1.078049 6.322417 5.121138 3.387109 6.000391 2.157132 6.355702 7.085571 7.250374 6.211923 7.393103 7.029508 8.030221 5.917317 6.469414 4.898127 0.000000 3.929142 3.313258 2.474504 4.384139 2.749011 4.850960 4.161420 6.710741 8.574125 4.970931 2.711841 6.123229 3.850809 2.890760 2.152123 6.247276 4.882403 6.531271 1.082054 6.745528 3.391767 6.150244 2.149948 3.869160 3.405282 5.861047 7.907982 2.697708 7.990331 6.945433 6.253824 7.006382 4.603279 0.000000 11.625630 10.989322 9.996023 6.832693 5.931081 4.553709 3.839439 6.017911 5.879259 3.394159 6.100384 4.848923 5.827320 5.320191 7.562054 2.127760 3.365497 4.965030 8.225933 1.082834 8.484663 2.164582 9.611821 9.835596 10.353456 5.398537 5.242503 10.480259 6.191211 4.443701 5.903089 2.443649 4.300705 7.791700 0.000000 6.023030 5.971943 6.023816 2.746976 4.425820 4.124393 4.852552 7.461278 8.392210 4.969481 2.714929 4.935512 2.914040 3.835624 2.150808 6.292343 6.050702 6.068480 3.389527 7.257715 1.083100 7.157658 3.853464 2.146613 3.394193 6.224091 7.304998 5.351155 8.389073 5.500153 4.446985 6.703649 6.202418 4.288045 8.261232 0.000000 10.411941 10.093383 8.687171 7.293202 4.620798 5.231093 3.359774 7.275692 7.814871 3.869967 5.758720 6.129562 6.089033 4.546108 7.021542 3.396258 2.116774 6.463151 7.402067 2.177289 8.085636 1.080910 8.712237 9.301410 9.592006 6.557811 7.143310 9.392803 7.826372 5.979298 7.090575 4.291607 2.495901 6.840114 2.523032 8.090950 0.000000 4.825307 5.222191 5.709729 4.748880 5.897887 6.462003 6.962662 9.270201 10.453456 7.277179 4.658614 7.254865 5.119736 5.686234 3.410023 8.649049 8.055633 8.228557 3.870669 9.550272 2.148849 9.286371 3.385329 1.083556 2.147175 8.166298 9.476965 4.644412 10.294263 7.905351 6.672317 9.103716 7.977615 4.952700 10.588821 2.469166 10.145689 0.000000 2.508701 3.270648 3.957954 6.003290 6.040796 7.589558 7.617601 9.798442 11.426555 8.205108 5.384227 8.577826 6.196828 6.173524 3.900010 9.612867 8.536008 9.291314 3.408634 10.352907 3.400268 9.864009 2.157106 2.155528 1.082780 8.871805 10.626883 2.707456 10.991091 9.374401 8.171909 10.209018 8.232710 4.297835 11.429099 4.291523 10.611684 2.481918 0.000000 8.370631 6.983038 7.050198 3.046910 5.196211 2.647591 3.884110 2.065968 3.811195 3.204502 3.636908 2.800887 2.835020 4.144902 4.582199 3.827463 4.913863 2.161703 5.060182 4.872748 5.473567 5.356025 6.240555 6.580407 6.923858 1.084656 3.364379 7.057125 3.245097 3.775071 3.227145 3.872538 5.606488 4.792218 5.587059 5.541636 6.325902 7.372970 7.906941 0.000000 12.154785 11.001668 11.035845 5.172686 8.032741 4.091088 5.935492 3.808409 2.070662 4.573996 6.450111 2.735518 5.168291 6.838709 7.657546 4.106517 6.744463 2.155712 8.639986 5.219237 8.071709 6.476407 9.831118 9.337437 10.156876 3.360937 1.085672 10.936231 3.247529 2.474054 3.147832 3.120771 7.780729 8.607285 5.306425 7.557831 7.384474 9.807655 11.159461 4.290360 0.000000 12.187626 10.497940 10.783353 6.658347 9.072499 6.035698 7.342213 2.063798 2.064441 6.348792 7.704385 5.269365 6.707370 8.049855 8.683976 6.051739 7.998879 3.760730 9.109156 6.839530 9.457435 7.801303 10.205815 10.516328 10.869899 3.247211 3.244685 10.850719 1.084003 5.740547 5.713362 5.468771 8.860976 8.746464 6.927098 9.382105 8.559229 11.203347 11.781944 4.120402 4.124831 0.000000 C20H13F3N4O2 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 0 0 0 0 385.2348095999997 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0.2744153 0.0885737 0.0793453 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= 716 RedAO= T EigKep= 1.25D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.36D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42852314159 -1439.42852314160 -0.000000000004 -1439.42852314 2 1.433914776886e+03 -8.686718778204e+03 3.153989215851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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 3.3282 372.53 0.1942 0.000 102 103 0.70242 -1439.30621511 2 Singlet-A 4.0805 303.85 0.0027 0.000 101 103 -0.25237 102 104 0.61202 102 105 0.23859 3 Singlet-A 4.1103 301.65 0.0332 0.000 101 103 -0.42018 102 104 -0.35050 102 105 0.43216 4 Singlet-A 4.3301 286.33 0.0927 0.000 101 103 -0.35723 102 105 -0.36327 102 107 0.45464 5 Singlet-A 4.3926 282.25 0.0060 0.000 99 104 -0.15697 100 103 -0.31836 100 104 0.59864 6 Singlet-A 4.4119 281.02 0.0668 0.000 99 103 0.19415 101 103 0.29448 102 105 0.31613 102 107 0.46080 102 108 0.17009 7 Singlet-A 4.5272 273.87 0.0029 0.000 95 103 -0.11765 96 103 0.23324 97 103 -0.16949 98 103 0.55852 99 103 -0.24095 102 108 -0.11773 8 Singlet-A 4.5408 273.05 0.0208 0.000 101 103 -0.10943 102 106 0.67535 9 Singlet-A 4.5732 271.11 0.0020 0.000 100 103 0.59579 100 104 0.31092 100 106 0.13325 10 Singlet-A 4.5954 269.80 0.0228 0.000 97 103 -0.14067 98 103 0.25140 99 103 0.56953 102 106 0.10590 102 107 -0.20211 PT23024.600S Tue Nov 7 11:49:15 2023 -24.72110 -24.72064 -24.71639 -19.10809 -19.10444 -14.42477 -14.39414 -14.33144 -14.33132 -10.43602 -10.30707 -10.29688 -10.29531 -10.24586 -10.24476 -10.23019 -10.23013 -10.22838 -10.21620 -10.20817 -10.20761 -10.20598 -10.20080 -10.20006 -10.19069 -10.19019 -10.18609 -10.18470 -10.18349 -1.32375 -1.23827 -1.23277 -1.07884 -1.05607 -1.02174 -0.99964 -0.96640 -0.90182 -0.88350 -0.85796 -0.83133 -0.81524 -0.79818 -0.78651 -0.75711 -0.73011 -0.71318 -0.68787 -0.67835 -0.67056 -0.66073 -0.64533 -0.63799 -0.62619 -0.60291 -0.59816 -0.58373 -0.57894 -0.55174 -0.54441 -0.54173 -0.53169 -0.50897 -0.50448 -0.50146 -0.48964 -0.48547 -0.48407 -0.48139 -0.47115 -0.46698 -0.46207 -0.45901 -0.44663 -0.44461 -0.44203 -0.43963 -0.42873 -0.42794 -0.42298 -0.42137 -0.41777 -0.41509 -0.41043 -0.40919 -0.40136 -0.38945 -0.38201 -0.36567 -0.36124 -0.34706 -0.33030 -0.32794 -0.31766 -0.30464 -0.28978 -0.28411 -0.27727 -0.27141 -0.27064 -0.26140 -0.22633 -0.08425 -0.05749 -0.04659 -0.04164 -0.03784 -0.02654 -0.01273 0.00029 0.01114 0.01653 0.02001 0.02432 0.03066 0.03321 0.03558 0.04252 0.04585 0.04784 0.04844 0.05336 0.05603 0.05999 0.06214 0.06645 0.06820 0.07170 0.07685 0.07764 0.08419 0.08770 0.08866 0.09401 0.10058 0.10172 0.10521 0.10667 0.10802 0.11091 0.11223 0.11685 0.11991 0.12126 0.12550 0.12963 0.13372 0.13555 0.13750 0.13856 0.14291 0.14336 0.14719 0.14850 0.15148 0.15591 0.15835 0.16332 0.16390 0.16439 0.16809 0.17123 0.17219 0.17766 0.17970 0.18111 0.18268 0.18643 0.19036 0.19074 0.19286 0.19495 0.19798 0.20062 0.20328 0.20551 0.20633 0.20949 0.21453 0.21523 0.21751 0.22036 0.22254 0.22529 0.22595 0.22905 0.23054 0.23332 0.23471 0.23607 0.24111 0.24238 0.24270 0.24398 0.24995 0.25300 0.25399 0.25736 0.25809 0.26072 0.26233 0.26579 0.26652 0.26716 0.27028 0.27218 0.27759 0.27922 0.28264 0.28475 0.28692 0.29297 0.29399 0.29631 0.30155 0.30447 0.30620 0.30957 0.31255 0.31565 0.31611 0.32029 0.32731 0.33110 0.33213 0.33484 0.33858 0.33965 0.34362 0.34444 0.34837 0.35067 0.35574 0.35795 0.36098 0.36600 0.36805 0.37022 0.37410 0.37588 0.38235 0.38412 0.39067 0.39499 0.39741 0.39894 0.40203 0.41057 0.41658 0.41930 0.42613 0.42830 0.43006 0.44112 0.45099 0.45890 0.46570 0.47237 0.47989 0.48102 0.48789 0.49180 0.49941 0.50749 0.51210 0.51758 0.52162 0.52963 0.53269 0.53946 0.54097 0.54842 0.55172 0.56475 0.56788 0.57408 0.57760 0.58122 0.58910 0.59697 0.59918 0.60253 0.60543 0.61202 0.62446 0.62510 0.62829 0.63294 0.63747 0.63915 0.64808 0.65131 0.65487 0.65645 0.66305 0.66984 0.67302 0.67376 0.68362 0.69148 0.69779 0.69901 0.70212 0.70784 0.71178 0.71460 0.71597 0.71995 0.72484 0.73016 0.73623 0.74273 0.74324 0.74903 0.75406 0.75854 0.76636 0.76941 0.77197 0.77669 0.78428 0.78741 0.78891 0.80192 0.80601 0.81071 0.81625 0.82664 0.83352 0.83933 0.84741 0.85135 0.85530 0.86378 0.87175 0.88149 0.88478 0.89129 0.89351 0.89948 0.90531 0.90854 0.91995 0.92714 0.93365 0.93682 0.94455 0.94882 0.95104 0.95502 0.96373 0.96642 0.97114 0.97780 0.99200 0.99573 1.00176 1.01216 1.02557 1.02664 1.03394 1.03895 1.04797 1.05356 1.05964 1.06442 1.06993 1.07587 1.08289 1.08679 1.08980 1.09680 1.10508 1.10881 1.11061 1.12528 1.12996 1.14736 1.15286 1.15747 1.16598 1.17155 1.17795 1.18655 1.21288 1.21448 1.23012 1.23463 1.25277 1.25891 1.27484 1.28057 1.28602 1.30876 1.32034 1.32808 1.33497 1.35541 1.35740 1.36544 1.37932 1.38657 1.38951 1.39528 1.40620 1.41387 1.42009 1.42676 1.43641 1.44837 1.46284 1.46829 1.47431 1.48143 1.48375 1.49243 1.49634 1.49879 1.51094 1.51717 1.52063 1.53022 1.53122 1.53424 1.54061 1.55064 1.55939 1.56090 1.56285 1.57667 1.57870 1.57957 1.59083 1.59617 1.60304 1.61222 1.61854 1.62768 1.64011 1.64477 1.65311 1.66219 1.66877 1.68881 1.70043 1.70524 1.71500 1.72305 1.72755 1.73393 1.74307 1.74924 1.76014 1.76495 1.77195 1.77994 1.78583 1.79275 1.79770 1.80070 1.80640 1.82210 1.82449 1.83183 1.84212 1.84890 1.85725 1.86209 1.87279 1.88120 1.89209 1.91748 1.92220 1.92821 1.93148 1.93979 1.94311 1.95127 1.95889 1.96646 1.96930 1.98559 1.99474 2.00104 2.00775 2.01670 2.01849 2.02412 2.03386 2.05407 2.06138 2.07190 2.07433 2.08297 2.09809 2.10729 2.11403 2.11791 2.12869 2.15522 2.16571 2.17409 2.18304 2.18814 2.19618 2.20685 2.22328 2.24257 2.24553 2.26611 2.28680 2.29707 2.31728 2.32259 2.33557 2.36038 2.37151 2.37423 2.40451 2.40903 2.41509 2.41783 2.43282 2.44510 2.45387 2.45725 2.47709 2.49627 2.50458 2.52377 2.53103 2.55152 2.57597 2.60006 2.61909 2.62821 2.64274 2.65282 2.67080 2.68255 2.68769 2.69915 2.70480 2.71306 2.71913 2.73142 2.74023 2.74791 2.75458 2.76180 2.76623 2.77113 2.77867 2.78480 2.79540 2.79803 2.81118 2.81406 2.81946 2.82505 2.83217 2.83675 2.83984 2.84229 2.86037 2.86717 2.86929 2.87983 2.88473 2.89071 2.89710 2.90190 2.90989 2.92250 2.92641 2.93231 2.93838 2.94160 2.95378 2.95727 2.96288 2.97506 2.98556 2.99894 3.00169 3.01173 3.03603 3.04242 3.05221 3.07273 3.10716 3.12402 3.19718 3.21592 3.23865 3.25824 3.28611 3.29557 3.32477 3.34048 3.34930 3.35620 3.38260 3.38651 3.41365 3.42691 3.44404 3.48513 3.49804 3.50332 3.52443 3.55737 3.57474 3.57914 3.60115 3.60813 3.62418 3.63814 3.66877 3.67478 3.69626 3.71263 3.73217 3.74436 3.75241 3.75961 3.76705 3.77600 3.77746 3.78326 3.79578 3.82316 3.86728 3.88033 3.90967 3.91285 3.91844 3.93079 3.94094 3.95588 3.97707 3.99772 4.02331 4.03098 4.04733 4.10072 4.11776 4.15694 4.15832 4.16850 4.17694 4.19675 4.27352 4.28376 4.37847 4.40565 4.43022 4.49169 4.70110 4.84858 4.89780 4.90125 4.91776 4.92458 4.95997 5.08151 5.11809 5.14133 5.26333 5.26939 5.30315 5.35291 5.79326 5.81768 6.32165 6.34672 6.36300 6.38067 6.39321 6.41014 6.46500 6.71801 6.72836 23.50316 23.63034 23.69391 23.75890 23.79813 23.87626 23.91535 23.93825 23.94309 23.94645 23.95647 23.96764 23.99481 24.03892 24.07968 24.09335 24.10462 24.11421 24.16764 24.18197 35.55177 35.60837 35.62067 35.64231 50.04848 50.06658 66.75170 66.76318 66.81387 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 39 40 41 42 F F F O O N N N N C C C C C 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 -0.138774 -0.102488 -0.136850 -0.432347 -0.446944 0.351494 0.123451 -0.170080 -0.178549 -0.177920 0.927891 -1.077640 -0.804460 -0.620352 1.484889 0.057748 0.370830 1.072865 -0.598681 -0.320309 -0.427381 -0.369244 -0.459419 -0.378497 -0.489454 -0.211683 -0.364483 0.921681 0.019674 0.242479 0.256417 0.212089 0.216919 0.176166 0.198464 0.170268 0.192466 0.171923 0.178174 0.200682 0.179410 0.179578 -0.00000 -13.1919 7.5897 3.5813 15.6350 -163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125 0.1358 -0.4855 0.3497 -35.9345 3.3576 -8.8125 -55.0258 104.0379 11.1530 -41.0536 101.8434 109.7704 17.8945 7.5850 -36.0197 9.4741 -13071.1508 -3069.2137 -1560.9635 -781.0231 22.1361 -423.7061 -127.6804 -111.6090 -38.3236 -2561.7929 -2183.2354 -828.0570 -168.9061 47.8169 -28.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-11-07T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4285231 RMSD=5.740e-10 PG=C01 [X(C20H13F3N4O2)] 0 6.1635325193 0.6451813254 1.136975284 0 4.6768034297 1.5938556246 2.4035966663 0 4.6287890032 -0.5564195697 2.1018518691 0 -0.6257553478 1.8759102916 -1.1551369538 0 1.2985290216 -2.3813824225 -0.4753083275 0 -1.9278063495 -0.0052303329 -1.1127678483 0 -0.9967317994 -2.1140445294 -0.6388096138 0 -3.9326996576 1.5484726388 2.3013305167 0 -5.9244277658 1.7538240562 1.0037467977 0 -2.1000218641 -1.3324728274 -0.8585353425 0 0.4782095337 -0.1874160563 -0.8341997238 0 -3.1087301499 0.8488614288 -1.3303122882 0 -0.6597023263 0.6403352371 -1.039069672 0 0.3817383603 -1.5673896951 -0.6429247562 0 1.8221419737 0.4420609446 -0.8109542093 0 -3.3721353082 -1.9367879308 -0.8111680486 0 -1.1245086972 -3.4577801891 -0.3968135612 0 -3.8595175792 1.1703219061 -0.0612298145 0 2.689593326 0.2267733274 0.2655479415 0 -3.4917835488 -3.2837529514 -0.5639905463 0 2.2533741431 1.2580456085 -1.8659960029 0 -2.3441190704 -4.0651309163 -0.3545965527 0 3.9535744362 0.8135985599 0.2756979984 0 3.5164197684 1.844888734 -1.8477968501 0 4.3771021468 1.6285487422 -0.7752317747 0 -3.2532929073 1.2352186143 1.1895305583 0 -5.2256312367 1.4362428721 -0.0927440501 0 4.8471869215 0.6184724208 1.4626019676 0 -5.2355156709 1.7963512377 2.1477548596 0 -3.7648747185 0.3768316613 -2.0604393455 0 -2.7407830886 1.7680980274 -1.780189043 0 -4.2562162661 -1.3390359373 -0.9630485755 0 -0.1916452885 -3.9761476665 -0.2443317884 0 2.3752264505 -0.3964077813 1.0923849479 0 -4.4760130821 -3.7339358185 -0.5299638484 0 1.5948159594 1.4279522201 -2.708930838 0 -2.405069355 -5.1263035572 -0.1582214629 0 3.8340596133 2.4678802711 -2.6754922461 0 5.3608513696 2.0805834188 -0.757465721 0 -2.1967406135 1.0227959473 1.3122221635 0 -5.7737430847 1.3871379139 -1.0286105576 0 -5.7916189008 2.0535510982 3.041991644 Gaussian 16 7-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1248 A 1248 1825 1422 102 102 2659.4207804692 42 42 42 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 -0.0459104481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171330 0.000000 2.174918 2.171874 0.000000 7.270688 6.392282 6.643376 0.000000 5.952126 5.958469 4.589431 4.721184 0.000000 8.423428 7.651324 7.323014 2.288192 4.057301 0.000000 7.876301 7.429250 6.448558 4.040292 2.316554 2.353430 0.000000 10.203213 8.610230 8.818699 4.794816 7.107689 4.253194 5.538805 0.000000 12.139424 10.694451 10.858796 5.722903 8.453321 4.852514 6.476155 2.385974 0.000000 8.728087 8.070332 7.392094 3.543326 3.577321 1.362301 1.369811 4.652237 5.255417 0.000000 6.074673 5.593250 5.097438 2.362002 2.369645 2.428931 2.434240 5.683395 6.938316 2.821174 0.000000 9.597075 8.666696 8.580429 2.692709 5.530772 1.473560 3.703718 3.789091 3.767618 2.449140 3.766449 0.000000 7.161824 6.421795 6.266239 1.241479 3.644623 1.424877 2.803641 4.763979 5.755892 2.449303 1.421966 2.475084 0.000000 6.441480 6.141852 5.156869 3.624047 1.237410 2.827559 1.482912 6.082073 7.315034 2.502161 1.396503 4.300482 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8.049855 8.683976 6.051739 7.998879 3.760730 9.109156 6.839530 9.457435 7.801303 10.205815 10.516328 10.869899 3.247211 3.244685 10.850719 1.084003 5.740547 5.713362 5.468771 8.860976 8.746464 6.927098 9.382105 8.559229 11.203347 11.781944 4.120402 4.124831 0.000000 C20H13F3N4O2 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 0 0 0 0 385.2348095999997 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0.2744153 0.0885737 0.0793453 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= 1248 RedAO= T EigKep= 1.10D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 7.67D-07 NBFU= 1243 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= 1353 1353 1353 1353 1353 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43248630455 -1439.47907748274 -0.046591178189 -1439.52597828285 -0.046900800110 -1439.52651396519 -0.000535682341 -1439.52657779392 -0.000063828727 -1439.52658335410 -0.000005560179 -1439.52658448870 -0.000001134600 -1439.52658451312 -0.000000024420 -1439.52658452236 -0.000000009237 -1439.52658452278 -0.000000000420 -1439.52658452307 -0.000000000287 -1439.52658452294 0.000000000123 -1439.52658452 12 1.433409763027e+03 -8.686932451338e+03 3.154609841463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 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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24.88803 24.96555 25.01439 25.07053 25.17368 25.19700 25.20292 25.36753 25.41451 25.47866 25.55486 25.55711 25.75904 25.79216 36.13469 36.21925 36.26585 36.33616 50.44676 50.47154 66.95881 67.03328 67.05143 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 39 40 41 42 F F F O O N N N N C C C C C 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 -0.523002 -0.472691 -0.525385 -0.895807 -0.931761 -0.520918 -0.984715 -0.983635 -0.978314 0.709208 0.741662 -0.400450 0.177666 0.399479 1.087145 0.067666 0.344826 0.662195 -0.831732 -0.024719 -0.351621 -0.268148 0.319286 -0.317045 -0.535294 0.256773 0.030678 1.671047 0.657623 0.210965 0.217719 0.204287 0.214053 0.154318 0.173370 0.159692 0.175354 0.158384 0.159976 0.235031 0.183881 0.172951 -0.00000 -13.0511 7.5033 3.4614 15.4471 -162.5528 -163.4771 -162.7246 -35.4208 3.0549 -8.4427 0.3654 -0.5589 0.1935 -35.4208 3.0549 -8.4427 -52.0941 101.8679 9.4647 -39.9688 100.3235 106.9111 17.8754 7.6019 -36.0283 9.4862 -12980.4259 -3065.5690 -1558.0402 -764.1069 13.5758 -420.0508 -122.9999 -115.8292 -35.9820 -2547.7184 -2177.2917 -824.5917 -163.8711 44.7162 -27.0118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-11-07T00:00:00.000 0 Single Point TriflumezopyrimCONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5265845 RMSD=3.706e-09 Dipole=-4.8187067,-2.8634023,-2.348436 Quadrupole=-4.2732277,6.9424675,-2.6692398,25.6504365,5.3457758,-3.8582589 PG=C01 [X(C20H13F3N4O2)] 0 6.1635325193 0.6451813254 1.136975284 0 4.6768034297 1.5938556246 2.4035966663 0 4.6287890032 -0.5564195697 2.1018518691 0 -0.6257553478 1.8759102916 -1.1551369538 0 1.2985290216 -2.3813824225 -0.4753083275 0 -1.9278063495 -0.0052303329 -1.1127678483 0 -0.9967317994 -2.1140445294 -0.6388096138 0 -3.9326996576 1.5484726388 2.3013305167 0 -5.9244277658 1.7538240562 1.0037467977 0 -2.1000218641 -1.3324728274 -0.8585353425 0 0.4782095337 -0.1874160563 -0.8341997238 0 -3.1087301499 0.8488614288 -1.3303122882 0 -0.6597023263 0.6403352371 -1.039069672 0 0.3817383603 -1.5673896951 -0.6429247562 0 1.8221419737 0.4420609446 -0.8109542093 0 -3.3721353082 -1.9367879308 -0.8111680486 0 -1.1245086972 -3.4577801891 -0.3968135612 0 -3.8595175792 1.1703219061 -0.0612298145 0 2.689593326 0.2267733274 0.2655479415 0 -3.4917835488 -3.2837529514 -0.5639905463 0 2.2533741431 1.2580456085 -1.8659960029 0 -2.3441190704 -4.0651309163 -0.3545965527 0 3.9535744362 0.8135985599 0.2756979984 0 3.5164197684 1.844888734 -1.8477968501 0 4.3771021468 1.6285487422 -0.7752317747 0 -3.2532929073 1.2352186143 1.1895305583 0 -5.2256312367 1.4362428721 -0.0927440501 0 4.8471869215 0.6184724208 1.4626019676 0 -5.2355156709 1.7963512377 2.1477548596 0 -3.7648747185 0.3768316613 -2.0604393455 0 -2.7407830886 1.7680980274 -1.780189043 0 -4.2562162661 -1.3390359373 -0.9630485755 0 -0.1916452885 -3.9761476665 -0.2443317884 0 2.3752264505 -0.3964077813 1.0923849479 0 -4.4760130821 -3.7339358185 -0.5299638484 0 1.5948159594 1.4279522201 -2.708930838 0 -2.405069355 -5.1263035572 -0.1582214629 0 3.8340596133 2.4678802711 -2.6754922461 0 5.3608513696 2.0805834188 -0.757465721 0 -2.1967406135 1.0227959473 1.3122221635 0 -5.7737430847 1.3871379139 -1.0286105576 0 -5.7916189008 2.0535510982 3.041991644