Gaussian 16 GINC-GALAPAGAR APULGAR Optimization benefin CONF41 water EM64L-G16RevC.01 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H16F3N3O4)] C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6946,-.81,1.8158;3.8256,1.286,1.3412;4.3357,-.1844,-.1372;-1.5529,2.7167,-.084;-.2885,-3.3314,.4009;.1068,3.2967,-1.2969;-.966,-2.6926,-1.5213;-1.9321,-.0486,-.9812;-.502,2.4913,-.633;-.4436,-2.4896,-.4529;-2.976,-.7216,-.2104;-3.5259,.1181,.938;-.6405,-.003,-.5516;-2.3805,.7342,-2.1288;-2.5961,.2666,2.1397;.112,1.1848,-.4356;.0887,-1.1592,-.1933;-2.8926,-.1451,-3.2599;2.0595,.067,.3844;1.4301,1.2275,-.0257;1.3748,-1.1345,.3053;-2.3016,-1.0443,2.855;3.4788,.0922,.8542;-3.7837,-.9613,-.9002;-2.6453,-1.6828,.1799;-4.4517,-.3635,1.2688;-3.817,1.1021,.562;-3.1529,1.4487,-1.8321;-1.5426,1.3054,-2.5262;-3.0617,.959,2.8454;-1.656,.7402,1.8464;-3.7863,-.7068,-2.9871;-3.1554,.4879,-4.1087;-2.128,-.8494,-3.5888;1.936,2.1822,.0309;1.8589,-2.0651,.5719;-1.7479,-1.7456,2.2291;-1.7011,-.8746,3.7494;-3.2227,-1.5409,3.1669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4778922/Gau-27719.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4778922/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CONF41 #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 benefin CONF41 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3361 1.335 1.3393 1.2069 1.209 1.2083 1.2065 1.4618 1.3619 1.4598 1.457 1.4563 1.5252 1.0889 1.0889 1.5267 1.0947 1.0928 1.4109 1.4131 1.5214 1.0932 1.0891 1.522 1.0929 1.0928 1.381 1.3796 1.0903 1.091 1.0903 1.3824 1.3852 1.4953 1.0819 1.0823 1.0909 1.0907 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.7594 116.2338 121.4249 124.3445 118.215 117.3737 124.322 117.5969 118.0247 113.645 107.2794 112.2451 109.3138 109.0011 104.95 115.2505 106.8758 109.4303 108.6657 110.207 105.9515 124.0476 122.8187 113.1277 112.2051 110.7364 109.3697 109.9849 106.9051 107.4525 113.8271 108.0812 110.7874 108.9449 109.4511 105.3798 121.2684 114.4987 124.019 120.9054 114.9351 123.9191 112.8097 108.9118 111.2007 107.2195 108.513 108.0022 119.0883 120.7481 120.115 119.7804 119.2833 120.8152 119.8 119.3751 120.7121 112.4717 110.9745 111.2719 106.9194 107.4356 107.5141 107.4201 106.854 111.593 106.7718 112.0997 111.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 3 80.7621 -158.2863 -43.507 -90.6055 30.3461 145.1254 -127.6628 53.2867 43.2593 -135.7912 -70.1861 53.1302 171.3613 118.4151 -118.2686 -0.0375 46.8399 -128.0502 -136.0028 49.1072 -139.3616 46.0571 43.2516 -131.3297 -73.4644 165.6812 51.3792 166.7317 45.8773 -68.4247 52.5398 -68.3147 177.3834 -64.0269 174.8065 59.823 55.8483 -65.3183 179.6981 171.5346 50.3681 -64.6155 6.9724 -178.6392 -173.8952 0.4932 9.1747 -176.7482 -169.9699 4.1072 64.4857 -176.5962 -57.6952 -59.2516 59.6665 178.5676 -175.6156 -56.6975 62.2036 64.8427 -175.4311 -55.7543 -174.4735 -54.7473 64.9294 -59.7272 59.999 179.6757 170.4437 -5.5892 -4.2863 179.6808 169.5347 -6.6337 -4.862 178.9696 3.5659 179.5369 -178.9675 -2.9965 0.778 176.8942 -176.705 -0.5888 146.4149 25.87 -93.9796 -36.1445 -156.6893 83.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 625 A 602 A 956 625 2187.3120028731 39 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= 602 RedAO= T EigKep= 2.26D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.00D-07 NBFU= 598 Berny optimization. local minimum Step number 40 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00238 0.00350 0.00434 0.00476 0.00551 0.00712 0.00926 0.01050 0.01332 0.01638 0.01721 0.01806 0.02116 0.02275 0.02325 0.02465 0.02616 0.03477 0.03700 0.03840 0.04659 0.04829 0.04870 0.05401 0.05466 0.05480 0.05592 0.05681 0.05846 0.05911 0.08608 0.08790 0.08960 0.09715 0.10090 0.10810 0.11068 0.11234 0.11425 0.12397 0.12563 0.12771 0.13437 0.15592 0.15755 0.15956 0.15990 0.16016 0.16056 0.16098 0.16305 0.21063 0.21394 0.21869 0.22844 0.23032 0.23660 0.24221 0.24432 0.24840 0.24965 0.25094 0.25181 0.25898 0.27147 0.28012 0.29234 0.29605 0.30017 0.30528 0.30905 0.31951 0.32749 0.33362 0.34058 0.34286 0.34388 0.34460 0.34498 0.34546 0.34592 0.34687 0.34722 0.34803 0.34852 0.34996 0.35155 0.35637 0.35730 0.35988 0.36110 0.36329 0.38849 0.39707 0.41400 0.43478 0.44997 0.46943 0.47830 0.48125 0.51279 0.53003 0.56998 0.57452 0.61607 0.71855 0.83442 0.95717 1.00225 1.01185 -3.45279633e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.55616 2.55719 2.57502 2.31749 2.32041 2.32644 2.31742 2.79153 2.57256 2.78310 2.77349 2.77808 2.90228 2.05824 2.05300 2.90090 2.07288 2.06762 2.69433 2.69509 2.89044 2.06624 2.05654 2.89447 2.07012 2.06734 2.62387 2.61257 2.06246 2.06666 2.06482 2.62181 2.63005 2.83036 2.04397 2.04469 2.06655 2.06732 2.06964 2.11873 2.02729 2.12730 2.15510 2.07221 2.05476 2.16088 2.05367 2.06775 1.96165 1.88251 1.93975 1.92046 1.90338 1.85291 2.00599 1.86159 1.90599 1.90629 1.91616 1.86184 2.17405 2.13700 1.97211 1.94989 1.91852 1.90110 1.93520 1.88078 1.87618 1.99404 1.88374 1.91532 1.90438 1.91345 1.84691 2.12081 1.99627 2.15725 2.10813 2.00016 2.16831 1.96237 1.89727 1.93228 1.88033 1.89581 1.89396 2.08529 2.09827 2.09884 2.09408 2.07915 2.10741 2.08606 2.08247 2.11284 1.95592 1.93275 1.93821 1.87235 1.87992 1.88152 1.87035 1.85338 1.95930 1.85275 1.96003 1.96052 1.52551 -2.63762 -0.61326 -1.46830 0.65176 2.67612 -2.30758 0.84267 0.67772 -2.45521 -1.21950 0.93658 2.98801 2.07067 -2.05644 -0.00500 0.62122 -2.38265 -2.56932 0.71001 -2.46231 0.79730 0.72284 -2.30074 -1.20896 2.95876 0.95295 2.97598 0.86052 -1.14529 0.95019 -1.16526 3.11211 -1.08585 3.07593 1.07110 1.00504 -1.11637 -3.12120 3.04082 0.91941 -1.08542 0.17264 -3.11966 -2.97689 0.01399 0.17708 -3.09437 -2.95677 0.05497 1.10608 -3.09681 -1.01796 -1.04054 1.03976 3.11860 -3.08941 -1.00911 1.06973 1.12767 -3.06554 -0.97571 -3.04551 -0.95553 1.13429 -1.03028 1.05969 -3.13366 2.93280 -0.13265 -0.06780 -3.13325 2.94989 -0.12754 -0.06905 3.13671 0.05392 3.11812 -3.13024 -0.06604 0.01134 3.08762 -3.08767 -0.01139 2.65400 0.54509 -1.54189 -0.53049 -2.63940 1.55680 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00024 -0.00003 0.00023 0.00012 -0.00037 -0.00053 0.00000 -0.00047 -0.00002 0.00012 0.00011 -0.00008 0.00008 -0.00003 0.00000 0.00039 -0.00002 0.00006 -0.00006 -0.00020 0.00006 0.00000 -0.00003 0.00010 0.00014 -0.00003 -0.00001 -0.00003 -0.00004 0.00024 0.00009 -0.00010 -0.00002 0.00005 -0.00002 0.00000 0.00082 -0.00015 0.00001 -0.00036 0.00030 0.00007 -0.00006 0.00009 -0.00003 -0.00082 0.00057 0.00011 0.00044 -0.00061 0.00040 -0.00069 0.00009 0.00013 0.00023 0.00009 0.00020 -0.00038 0.00032 0.00007 -0.00026 -0.00055 0.00051 0.00023 0.00017 -0.00008 -0.00005 0.00004 -0.00023 -0.00001 0.00008 0.00019 0.00036 -0.00006 -0.00039 -0.00033 0.00000 0.00027 -0.00010 0.00002 -0.00010 0.00018 -0.00002 0.00003 0.00003 -0.00059 0.00053 0.00037 0.00005 -0.00038 -0.00028 0.00003 0.00024 0.00001 0.00002 -0.00005 0.00007 -0.00002 -0.00002 -0.00031 0.00009 0.00021 -0.00012 0.00004 0.00004 0.00396 0.00438 0.00526 -0.00109 -0.00066 0.00021 -0.00197 -0.00270 0.00336 0.00263 -0.00065 -0.00093 -0.00104 -0.00580 -0.00607 -0.00618 -0.00485 -0.00411 -0.00465 -0.00390 0.00006 0.00055 0.00010 0.00058 0.00213 0.00220 0.00185 0.00165 0.00172 0.00137 0.00126 0.00134 0.00099 0.00107 0.00109 0.00097 0.00091 0.00093 0.00080 0.00133 0.00135 0.00123 -0.00036 -0.00114 0.00030 -0.00047 0.00087 0.00032 0.00023 -0.00033 -0.00138 -0.00121 -0.00122 -0.00066 -0.00048 -0.00049 -0.00080 -0.00062 -0.00063 0.00057 0.00067 0.00062 0.00057 0.00068 0.00063 0.00084 0.00094 0.00089 0.00027 -0.00031 0.00097 0.00038 0.00009 0.00030 0.00064 0.00085 -0.00063 -0.00001 -0.00171 -0.00110 -0.00013 -0.00036 0.00098 0.00076 0.00116 0.00137 0.00146 0.00005 0.00026 0.00035 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 -0.00011 -0.00011 -0.00000 0.00001 0.00009 0.00010 -0.00026 -0.00025 -0.00023 -0.00036 -0.00035 -0.00033 -0.00020 -0.00008 -0.00020 -0.00008 -0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00003 0.00004 -0.00000 0.00003 0.00004 0.00001 0.00004 0.00005 0.00011 0.00011 0.00010 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00005 -0.00008 0.00004 -0.00009 -0.00002 0.00002 -0.00001 0.00003 -0.00017 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 -0.00019 -0.00019 -0.00018 0.00014 0.00015 0.00015 0.00014 0.00016 0.00015 0.00014 0.00016 0.00015 -0.00002 -0.00008 0.00010 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00005 -0.00002 -0.00025 -0.00023 -0.00025 -0.00021 -0.00020 -0.00021 2.55616 2.55719 2.57502 2.31747 2.32041 2.32644 2.31741 2.79154 2.57254 2.78311 2.77349 2.77807 2.90228 2.05825 2.05300 2.90089 2.07288 2.06762 2.69434 2.69509 2.89043 2.06624 2.05652 2.89448 2.07012 2.06734 2.62387 2.61257 2.06245 2.06666 2.06482 2.62181 2.63006 2.83036 2.04396 2.04469 2.06655 2.06732 2.06964 2.11877 2.02724 2.12732 2.15510 2.07220 2.05477 2.16089 2.05367 2.06774 1.96165 1.88251 1.93977 1.92046 1.90337 1.85290 2.00599 1.86156 1.90601 1.90628 1.91618 1.86183 2.17406 2.13699 1.97210 1.94985 1.91853 1.90111 1.93523 1.88076 1.87619 1.99401 1.88376 1.91533 1.90438 1.91345 1.84690 2.12080 1.99626 2.15725 2.10810 2.00018 2.16832 1.96235 1.89728 1.93229 1.88034 1.89581 1.89396 2.08528 2.09827 2.09885 2.09410 2.07915 2.10739 2.08605 2.08247 2.11284 1.95592 1.93275 1.93820 1.87236 1.87991 1.88152 1.87033 1.85337 1.95932 1.85276 1.96003 1.96053 1.52549 -2.63764 -0.61327 -1.46840 0.65165 2.67602 -2.30758 0.84268 0.67780 -2.45512 -1.21977 0.93633 2.98778 2.07031 -2.05678 -0.00533 0.62102 -2.38272 -2.56952 0.70992 -2.46231 0.79726 0.72282 -2.30079 -1.20897 2.95879 0.95299 2.97598 0.86055 -1.14525 0.95020 -1.16522 3.11216 -1.08573 3.07604 1.07120 1.00511 -1.11630 -3.12114 3.04089 0.91948 -1.08536 0.17270 -3.11974 -2.97684 0.01391 0.17706 -3.09435 -2.95678 0.05500 1.10591 -3.09698 -1.01812 -1.04071 1.03958 3.11843 -3.08960 -1.00930 1.06955 1.12781 -3.06539 -0.97556 -3.04537 -0.95538 1.13445 -1.03014 1.05985 -3.13351 2.93278 -0.13274 -0.06770 -3.13321 2.94994 -0.12752 -0.06903 3.13670 0.05387 3.11814 -3.13025 -0.06599 0.01132 3.08763 -3.08772 -0.01141 2.65375 0.54486 -1.54215 -0.53070 -2.63959 1.55658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001036 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.413426e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3527 1.3532 1.3626 1.2264 1.2279 1.2311 1.2263 1.4772 1.3613 1.4728 1.4677 1.4701 1.5358 1.0892 1.0864 1.5351 1.0969 1.0941 1.4258 1.4262 1.5296 1.0934 1.0883 1.5317 1.0955 1.094 1.3885 1.3825 1.0914 1.0936 1.0927 1.3874 1.3918 1.4978 1.0816 1.082 1.0936 1.094 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.3941 116.1554 121.8852 123.4779 118.7291 117.7292 123.8093 117.6665 118.4733 112.3945 107.8597 111.1394 110.0345 109.0556 106.1639 114.9346 106.6611 109.2054 109.2224 109.7878 106.6753 124.5641 122.4408 112.9935 111.7202 109.9229 108.925 110.879 107.7605 107.4972 114.25 107.9304 109.74 109.1127 109.6326 105.8201 121.5135 114.3776 123.6015 120.7869 114.6009 124.2348 112.4353 108.7058 110.7117 107.7352 108.6218 108.5161 119.4786 120.2217 120.2545 119.982 119.1263 120.7454 119.5223 119.3167 121.0566 112.0661 110.7384 111.051 107.2777 107.7113 107.8031 107.1631 106.191 112.2597 106.1549 112.3015 112.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 87.405 -151.1243 -35.1371 -84.1274 37.3433 153.3305 -132.2146 48.2816 38.8303 -140.6734 -69.8723 53.6621 171.2005 118.6405 -117.8251 -0.2867 35.5931 -136.5156 -147.211 40.6804 -141.0799 45.682 41.4154 -131.8227 -69.2685 169.5247 54.6001 170.5111 49.3043 -65.6203 54.4421 -66.7647 178.3108 -62.2144 176.2379 61.3695 57.5845 -63.9632 -178.8316 174.226 52.6783 -62.1901 9.8918 -178.7434 -170.5632 0.8017 10.1457 -177.2945 -169.4103 3.1494 63.3737 -177.4339 -58.325 -59.6186 59.5738 178.6827 -177.0103 -57.8179 61.2909 64.6108 -175.6424 -55.904 -174.4949 -54.7481 64.9902 -59.0308 60.716 -179.5457 168.0372 -7.6005 -3.8845 -179.5221 169.0161 -7.3075 -3.9562 179.7202 3.0893 178.6552 -179.3498 -3.7838 0.6495 176.9074 -176.9107 -0.6527 152.0632 31.2316 -88.344 -30.3949 -151.2265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0498407396 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 0 319.1520095999998 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1.767514 1.768875 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1655,-1.1929,.5582;4.2154,.968,.8208;4.3632,.1094,-1.1679;-1.4137,2.5966,.8851;-.1373,-3.3632,-.4228;.1728,3.5945,-.1976;-1.2468,-2.2587,-1.9183;-1.9658,.1494,-.5259;-.4035,2.5781,.19;-.4687,-2.3163,-.9722;-2.8234,-.8085,.2014;-3.2042,-.3065,1.602;-.611,.1305,-.3937;-2.6628,1.2338,-1.2382;-2.0462,-.2566,2.6086;.1943,1.2818,-.1513;.1511,-1.0705,-.4977;-3.4333,.7104,-2.4514;2.2436,.0267,-.0949;1.5781,1.2431,-.0447;1.5199,-1.1412,-.317;-1.417,-1.6198,2.9117;3.7349,-.0226,.0341;-3.7212,-.9715,-.3934;-2.34,-1.7773,.2911;-3.9809,-.9834,1.9784;-3.664,.6827,1.5171;-3.3296,1.7623,-.5514;-1.9268,1.951,-1.5964;-2.427,.1777,3.5394;-1.2755,.4327,2.2513;-4.2311,.02,-2.172;-3.8921,1.5582,-2.9679;-2.7605,.2031,-3.147;2.1172,2.1607,.1482;2.018,-2.0972,-.4104;-.9349,-2.0545,2.0317;-.653,-1.5294,3.6895;-2.1712,-2.3315,3.2642; 0.3394897 0.1940789 0.1662862 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= 623 623 623 623 623 MxSgAt= 39 MxSgA2= 39. 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= 602 RedAO= T EigKep= 2.24D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.89D-07 NBFU= 598 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= 623 623 623 623 623 MxSgAt= 39 MxSgA2= 39. 1 -9.44034133e-01 9.67498331e-02 1.31204171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003927265 -0.010800715 0.011373558 0.004541049 0.014061281 0.005813123 0.012514753 -0.003935195 -0.012679123 -0.025902212 0.003982785 0.011384509 0.002967342 -0.020053100 0.020060638 0.014631123 0.020523223 -0.016512079 -0.013904554 -0.005240857 -0.025795547 -0.000077627 -0.000043708 -0.000599999 0.004827789 -0.015157811 0.002902335 0.004635151 0.015283122 0.004459968 -0.005025061 -0.007844451 -0.000383892 -0.003468993 0.003046105 0.000691033 -0.000116755 0.000024605 -0.000137075 -0.000769984 0.006209128 -0.003669655 0.001308591 0.003238592 0.001496928 0.004378813 -0.003626814 -0.001481106 0.002850146 0.003740612 0.004185305 -0.001979452 -0.002561398 -0.003758121 -0.001631320 0.000014949 0.000126091 0.003481731 0.005029664 0.000342277 0.002990570 -0.005159473 0.001630247 0.001665823 -0.003335423 0.002023728 -0.015121158 0.000511899 -0.002847726 -0.000205068 0.000040263 -0.000532375 0.002773778 -0.000681984 -0.000949883 -0.001316769 -0.001190822 0.000601234 0.000781504 0.001199744 -0.001055320 -0.000220032 0.001106830 0.001902364 0.001148645 0.001164847 0.001630417 -0.001031506 0.001205186 0.001138076 0.000881031 0.000617491 -0.001703195 -0.000617359 -0.000763242 0.001017952 -0.000541847 0.001544539 -0.001386473 0.001463900 -0.001124773 0.000202115 0.000014158 0.000187745 0.000072645 -0.000260137 -0.000367742 -0.000065558 0.001210769 -0.000776448 -0.001854709 0.001316926 0.000625756 0.001917405 -0.002121020 -0.000694407 0.000439889 0.025902212 0.006841364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.91459123294 -1269.91463744834 -0.000046215406 -1269.91463739661 0.000000051735 -1269.91463801862 -0.000000622010 -1269.91463809349 -0.000000074870 -1269.91463811537 -0.000000021885 -1269.91463811582 -0.000000000448 -1269.91463811624 -0.000000000419 -1269.91463811615 0.000000000084 -1269.91463811610 0.000000000056 -1269.91463812 10 1.265329234120e+03 -7.327741032951e+03 2.616906815151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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) PT137657S 2023-02-17T20:47:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.108606 -0.128040 -0.066216 -0.034044 0.002468 -0.019210 0.041083 0.381443 -0.205781 -0.430122 -0.375737 -0.305127 0.287560 -0.173995 -0.160481 -0.067454 0.111212 -0.528148 -1.198237 -0.337809 -0.206490 -0.606112 1.419873 0.176823 0.205608 0.159392 0.155801 0.187356 0.204381 0.148098 0.137717 0.158051 0.164029 0.158590 0.204411 0.208689 0.141234 0.149677 0.148114 -0.00000 -24.72746 -24.72719 -24.72208 -19.18615 -19.18541 -19.18277 -19.18140 -14.57923 -14.57641 -14.35398 -10.44598 -10.27842 -10.25910 -10.25900 -10.22904 -10.22841 -10.22464 -10.20712 -10.20422 -10.16155 -10.15733 -10.15722 -10.14864 -1.33110 -1.26227 -1.25854 -1.24568 -1.23943 -1.08699 -1.08305 -0.98077 -0.91476 -0.85769 -0.83545 -0.79384 -0.76773 -0.74617 -0.73699 -0.72758 -0.69982 -0.65868 -0.65577 -0.62327 -0.61766 -0.60985 -0.60539 -0.60221 -0.57905 -0.57039 -0.56573 -0.55230 -0.55011 -0.54732 -0.53532 -0.52741 -0.50707 -0.49848 -0.49060 -0.48641 -0.47740 -0.45185 -0.45109 -0.44691 -0.44363 -0.43837 -0.42985 -0.42524 -0.41497 -0.41283 -0.40367 -0.38975 -0.38471 -0.38018 -0.37027 -0.35487 -0.35100 -0.35001 -0.34482 -0.34250 -0.34049 -0.33260 -0.32601 -0.32441 -0.32030 -0.30793 -0.29876 -0.23132 -0.11768 -0.11207 -0.04907 -0.03913 0.00499 0.01549 0.02161 0.02263 0.02989 0.03893 0.03977 0.04096 0.04689 0.05188 0.06074 0.06244 0.06553 0.07184 0.07423 0.07817 0.08311 0.08518 0.09034 0.09693 0.09974 0.10168 0.10289 0.10526 0.11152 0.11577 0.11714 0.12045 0.12515 0.12749 0.13247 0.13465 0.13808 0.14227 0.14545 0.14882 0.15396 0.15707 0.15991 0.16408 0.16682 0.16950 0.17100 0.17298 0.17555 0.18217 0.18439 0.19015 0.19238 0.19323 0.19652 0.20206 0.20339 0.20476 0.20681 0.21342 0.21589 0.21987 0.22430 0.22610 0.22740 0.23061 0.23258 0.23354 0.23494 0.23990 0.24421 0.24981 0.25095 0.25301 0.25482 0.25826 0.26168 0.26677 0.27040 0.27707 0.28006 0.28368 0.28902 0.29193 0.29510 0.29918 0.30354 0.30660 0.31389 0.31534 0.31652 0.31921 0.32596 0.33276 0.33387 0.33946 0.34213 0.34542 0.34969 0.35249 0.35364 0.35941 0.36392 0.36642 0.36776 0.37001 0.37829 0.38078 0.38287 0.38617 0.39206 0.39666 0.39994 0.40453 0.40784 0.41750 0.42203 0.42605 0.43200 0.43484 0.43964 0.44385 0.44519 0.45141 0.45998 0.46325 0.46743 0.47417 0.47855 0.48185 0.49600 0.50139 0.50850 0.51146 0.51810 0.52229 0.53057 0.55067 0.55358 0.56474 0.57522 0.57694 0.58311 0.59082 0.59816 0.60618 0.61238 0.62279 0.62295 0.63917 0.64743 0.65113 0.65562 0.66242 0.66794 0.67529 0.67680 0.68181 0.68880 0.69417 0.69875 0.70278 0.71367 0.71925 0.72338 0.72373 0.73579 0.74049 0.74452 0.75112 0.75322 0.76441 0.77029 0.78010 0.78410 0.78610 0.79286 0.80409 0.80901 0.82312 0.83553 0.85058 0.85480 0.86902 0.87824 0.88459 0.89031 0.90276 0.91248 0.92045 0.93056 0.93834 0.94129 0.95358 0.95808 0.96404 0.98013 0.98813 1.00199 1.01726 1.02227 1.03542 1.04249 1.05092 1.05546 1.06984 1.08057 1.08222 1.09446 1.09963 1.10783 1.13724 1.14075 1.15312 1.16427 1.17138 1.18074 1.18696 1.19470 1.20271 1.20499 1.21282 1.22589 1.23088 1.24754 1.25938 1.26329 1.30011 1.31370 1.31889 1.32880 1.35686 1.36049 1.36715 1.37736 1.38397 1.38867 1.40092 1.41972 1.42131 1.42627 1.43150 1.44315 1.44772 1.46236 1.46689 1.48443 1.49373 1.49652 1.49914 1.50968 1.51325 1.51902 1.52704 1.54442 1.54697 1.54913 1.56504 1.56913 1.57273 1.58802 1.59246 1.59687 1.60320 1.60875 1.61653 1.62934 1.63394 1.64153 1.64839 1.66075 1.66682 1.67775 1.68182 1.68633 1.69633 1.70230 1.70856 1.71758 1.72078 1.73245 1.73567 1.74764 1.75803 1.76129 1.77354 1.78227 1.78565 1.80168 1.80630 1.81141 1.81672 1.82112 1.82294 1.83454 1.84601 1.86176 1.86798 1.88155 1.89708 1.90650 1.91520 1.92349 1.93741 1.96272 1.97343 1.98707 1.99398 2.00428 2.02529 2.05239 2.05878 2.07481 2.08131 2.10299 2.10839 2.12497 2.13333 2.13632 2.16087 2.16424 2.17176 2.17415 2.19527 2.20501 2.21492 2.22607 2.24583 2.25920 2.26838 2.30187 2.30365 2.30414 2.32223 2.34949 2.36498 2.36878 2.37590 2.38764 2.41145 2.43826 2.44729 2.45735 2.46674 2.49081 2.50390 2.51018 2.51531 2.53954 2.54701 2.55325 2.56991 2.58477 2.59912 2.60527 2.61632 2.64112 2.64635 2.66463 2.66570 2.67186 2.68547 2.69565 2.70368 2.70915 2.71980 2.74091 2.74931 2.75562 2.75784 2.76823 2.78289 2.78562 2.80507 2.81484 2.81696 2.82552 2.83047 2.83983 2.85047 2.85478 2.85848 2.87008 2.87746 2.88279 2.88883 2.89978 2.91722 2.92403 2.93707 2.93980 2.95956 2.98475 2.99794 3.02598 3.04142 3.04671 3.05968 3.09865 3.12144 3.14156 3.15658 3.16558 3.19424 3.24623 3.26357 3.28719 3.30170 3.31995 3.32753 3.33770 3.35701 3.38951 3.39836 3.44460 3.46330 3.54449 3.54747 3.55589 3.56265 3.61116 3.62094 3.65981 3.70692 3.73382 3.73994 3.74656 3.75592 3.75785 3.76614 3.77157 3.78163 3.79157 3.80644 3.81797 3.82772 3.82940 3.83216 3.85564 3.87792 3.89337 3.90006 3.90516 3.91625 3.92228 3.95346 3.95799 4.07573 4.09512 4.12116 4.12578 4.13645 4.15973 4.19375 4.24349 4.25649 4.37139 4.52148 4.52765 4.65158 4.72081 4.72970 4.81141 4.86296 4.90466 4.92385 5.04559 5.06033 5.06498 5.08149 5.10172 5.11399 5.12046 5.19743 5.22622 5.68764 5.71590 6.23254 6.24201 6.32474 6.34501 6.37113 6.38086 6.39041 6.40184 6.46538 6.72405 6.72926 23.48872 23.61286 23.86239 23.87884 23.89676 23.93706 23.94841 23.97379 23.98595 24.00886 24.03802 24.05810 24.13855 35.37191 35.40133 35.63506 49.87644 49.88554 49.97022 49.97555 66.74781 66.75610 66.80959 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.121904 -0.124071 -0.080774 -0.048008 0.001639 -0.040609 0.038493 0.391218 -0.215291 -0.435351 -0.381795 -0.315579 0.340084 -0.178679 -0.176939 0.031046 0.084630 -0.551439 -1.121041 -0.327941 -0.313690 -0.608475 1.380951 0.182211 0.220417 0.163554 0.159500 0.190014 0.209919 0.148859 0.141159 0.160101 0.166847 0.161921 0.210555 0.211267 0.147873 0.149837 0.149491 -0.00000 -1.23565564e+00 -2.71075621e-02 7.06168914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1407 -0.0689 0.1795 3.1466 -133.9139 -163.4038 -137.7061 -1.2814 0.2770 -7.6760 11.0940 -18.3959 7.3019 -1.2814 0.2770 -7.6760 -51.4534 -13.3145 2.3278 39.2910 0.0698 -5.5788 15.4596 12.3975 2.3925 25.5545 -4890.9259 -2823.4380 -1580.3224 1.4727 38.1918 -15.5469 -24.9088 7.7286 -0.2858 -1165.3925 -1063.0686 -677.6533 -27.2568 0.8309 -28.2900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9146381 7.477E-9 5.557E-6 8.0216226,-15.2774764,7.2558538,-0.3356961,0.6781522,-0.1700252 C01 [X(C13H16F3N3O4)] -1.2217931 -0.0339942 -0.1965515 0.000004926 0.000008848 -0.000010576 0.000000893 0.000006721 -0.000001467 -0.000000595 0.000007210 -0.000005529 0.000012689 -0.000006875 0.000001156 0.000004919 0.000004777 -0.000009485 -0.000006356 0.000000969 0.000006769 0.000004930 0.000007869 0.000001434 0.000012573 -0.000005669 0.000002886 -0.000020451 0.000010087 0.000008256 -0.000002852 -0.000003239 -0.000006983 -0.000004586 -0.000002854 0.000002218 0.000005346 -0.000003733 0.000004870 -0.000006808 0.000001478 0.000001140 -0.000009364 0.000008651 0.000001906 -0.000001180 -0.000003411 0.000001221 0.000000901 0.000001239 -0.000004042 0.000005444 0.000001156 -0.000006035 -0.000001521 0.000002373 0.000003852 0.000006492 0.000004149 -0.000005420 -0.000008096 0.000007414 0.000003261 -0.000001288 0.000000299 -0.000006476 0.000007086 -0.000009468 0.000000709 0.000001463 -0.000001737 -0.000007180 -0.000001704 -0.000002448 0.000000970 0.000001168 -0.000002007 -0.000000929 0.000002659 -0.000008212 0.000003860 -0.000001807 -0.000005616 0.000005885 -0.000005410 0.000000888 0.000004460 -0.000008790 -0.000000090 0.000005194 0.000003831 -0.000007557 0.000005770 0.000000719 -0.000004084 0.000002690 -0.000002241 0.000001802 0.000003697 -0.000007014 0.000003990 0.000005123 -0.000003774 0.000005000 -0.000000647 -0.000001995 0.000002940 -0.000001415 0.000003243 0.000001894 -0.000008087 0.000005413 -0.000005315 -0.000002886 0.000004219 -0.000007992 0.000000529 0.000006918 -0.000009447 -0.000000701 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7682,-.9552,1.7357;3.8402,1.1997,1.4323;4.3829,-.1458,-.183;-1.605,2.6682,-.1604;-.2979,-3.3977,.4364;.2142,3.3818,-1.0913;-1.0157,-2.7466,-1.4996;-1.9291,-.0739,-.9726;-.4697,2.4901,-.5886;-.4635,-2.5381,-.4247;-2.9587,-.8264,-.227;-3.6146,.0163,.8768;-.6367,-.0288,-.5472;-2.4147,.7713,-2.0765;-2.7009,.3523,2.0637;.1392,1.1627,-.4423;.0847,-1.1987,-.1666;-2.9233,-.0674,-3.2501;2.0797,.0099,.3845;1.4648,1.1826,-.0296;1.3785,-1.1905,.3209;-2.2033,-.8705,2.8405;3.505,.0278,.8446;-3.7119,-1.1583,-.9403;-2.5425,-1.7275,.2147;-4.479,-.5551,1.2369;-4.0082,.9388,.4396;-3.1942,1.4467,-1.7135;-1.5925,1.3853,-2.4389;-3.2577,1.0067,2.7433;-1.8461,.9404,1.717;-3.7877,-.6775,-2.9823;-3.2277,.6058,-4.0565;-2.1352,-.7246,-3.6256;1.9831,2.1301,.0313;1.8491,-2.1269,.5902;-1.5586,-1.5099,2.231;-1.6228,-.5636,3.7155;-3.0417,-1.4811,3.1921; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization benefin CONF41 water EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7682,-.9552,1.7357;3.8402,1.1997,1.4323;4.3829,-.1458,-.183;-1.605,2.6682,-.1604;-.2979,-3.3977,.4364;.2142,3.3818,-1.0913;-1.0157,-2.7466,-1.4996;-1.9291,-.0739,-.9726;-.4697,2.4901,-.5886;-.4635,-2.5381,-.4247;-2.9587,-.8264,-.227;-3.6146,.0163,.8768;-.6367,-.0288,-.5472;-2.4147,.7713,-2.0765;-2.7009,.3523,2.0637;.1392,1.1627,-.4423;.0847,-1.1987,-.1666;-2.9233,-.0674,-3.2501;2.0797,.0099,.3845;1.4648,1.1826,-.0296;1.3785,-1.1905,.3209;-2.2033,-.8705,2.8405;3.505,.0278,.8446;-3.7119,-1.1583,-.9403;-2.5425,-1.7275,.2147;-4.479,-.5551,1.2369;-4.0082,.9388,.4396;-3.1942,1.4467,-1.7135;-1.5925,1.3853,-2.4389;-3.2577,1.0067,2.7433;-1.8461,.9404,1.717;-3.7877,-.6775,-2.9823;-3.2277,.6058,-4.0565;-2.1352,-.7246,-3.6256;1.9831,2.1301,.0313;1.8491,-2.1269,.5902;-1.5586,-1.5099,2.231;-1.6228,-.5636,3.7155;-3.0417,-1.4811,3.1921; Optimization benefin CONF41 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CONF41/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3527 1.3532 1.3626 1.2264 1.2279 1.2311 1.2263 1.4772 1.3613 1.4728 1.4677 1.4701 1.5358 1.0892 1.0864 1.5351 1.0969 1.0941 1.4258 1.4262 1.5296 1.0934 1.0883 1.5317 1.0955 1.094 1.3885 1.3825 1.0914 1.0936 1.0927 1.3874 1.3918 1.4978 1.0816 1.082 1.0936 1.094 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.3941 116.1554 121.8852 123.4779 118.7291 117.7292 123.8093 117.6665 118.4733 112.3945 107.8597 111.1394 110.0345 109.0556 106.1639 114.9346 106.6611 109.2054 109.2224 109.7878 106.6753 124.5641 122.4408 112.9935 111.7202 109.9229 108.925 110.879 107.7605 107.4972 114.25 107.9304 109.74 109.1127 109.6326 105.8201 121.5135 114.3776 123.6015 120.7869 114.6009 124.2348 112.4353 108.7058 110.7117 107.7352 108.6218 108.5161 119.4786 120.2217 120.2545 119.982 119.1263 120.7454 119.5223 119.3167 121.0566 112.0661 110.7384 111.051 107.2777 107.7113 107.8031 107.1631 106.191 112.2597 106.1549 112.3015 112.3294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 3 87.405 -151.1243 -35.1371 -84.1274 37.3433 153.3305 -132.2146 48.2816 38.8303 -140.6734 -69.8723 53.6621 171.2005 118.6405 -117.8251 -0.2867 35.5931 -136.5156 -147.211 40.6804 -141.0799 45.682 41.4154 -131.8227 -69.2685 169.5247 54.6001 170.5111 49.3043 -65.6203 54.4421 -66.7647 178.3108 -62.2144 176.2379 61.3695 57.5845 -63.9632 -178.8316 174.226 52.6783 -62.1901 9.8918 -178.7434 -170.5632 0.8017 10.1457 -177.2945 -169.4103 3.1494 63.3737 -177.4339 -58.325 -59.6186 59.5738 178.6827 -177.0103 -57.8179 61.2909 64.6108 -175.6424 -55.904 -174.4949 -54.7481 64.9902 -59.0308 60.716 -179.5457 168.0372 -7.6005 -3.8845 -179.5221 169.0161 -7.3075 -3.9562 179.7202 3.0893 178.6552 -179.3498 -3.7838 0.6495 176.9074 -176.9107 -0.6527 152.0632 31.2316 -88.344 -30.3949 -151.2265 89.1979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00203 0.00213 0.00342 0.00425 0.00439 0.00477 0.00693 0.00790 0.01223 0.01264 0.01547 0.01609 0.01783 0.01826 0.02544 0.02618 0.02976 0.03333 0.03588 0.03768 0.03872 0.04172 0.04285 0.04382 0.04426 0.04495 0.04508 0.04569 0.05313 0.06338 0.07039 0.07257 0.08115 0.08293 0.09468 0.10384 0.11116 0.11230 0.11557 0.11739 0.11970 0.12055 0.12104 0.12139 0.12353 0.12687 0.13409 0.14002 0.14404 0.15809 0.16169 0.17119 0.17353 0.18793 0.19196 0.19379 0.21213 0.21789 0.22055 0.22621 0.22856 0.23027 0.23696 0.24171 0.24582 0.24791 0.25448 0.25751 0.26606 0.27150 0.28228 0.29008 0.29562 0.30798 0.31517 0.32235 0.32473 0.32557 0.32849 0.33050 0.33175 0.33339 0.33415 0.33440 0.33555 0.34018 0.34154 0.34332 0.34659 0.34969 0.36040 0.36314 0.36901 0.37179 0.38282 0.39530 0.40178 0.41125 0.43363 0.46610 0.46991 0.47962 0.50088 0.51238 0.52407 0.52698 0.60979 0.73057 0.74644 0.75353 Angle between quadratic step and forces= 78.94 degrees. 1 2 0.00026705 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.55616 2.55719 2.57502 2.31749 2.32041 2.32644 2.31742 2.79153 2.57256 2.78310 2.77349 2.77808 2.90228 2.05824 2.05300 2.90090 2.07288 2.06762 2.69433 2.69509 2.89044 2.06624 2.05654 2.89447 2.07012 2.06734 2.62387 2.61257 2.06246 2.06666 2.06482 2.62181 2.63005 2.83036 2.04397 2.04469 2.06655 2.06732 2.06964 2.11873 2.02729 2.12730 2.15510 2.07221 2.05476 2.16088 2.05367 2.06775 1.96165 1.88251 1.93975 1.92046 1.90338 1.85291 2.00599 1.86159 1.90599 1.90629 1.91616 1.86184 2.17405 2.13700 1.97211 1.94989 1.91852 1.90110 1.93520 1.88078 1.87618 1.99404 1.88374 1.91532 1.90438 1.91345 1.84691 2.12081 1.99627 2.15725 2.10813 2.00016 2.16831 1.96237 1.89727 1.93228 1.88033 1.89581 1.89396 2.08529 2.09827 2.09884 2.09408 2.07915 2.10741 2.08606 2.08247 2.11284 1.95592 1.93275 1.93821 1.87235 1.87992 1.88152 1.87035 1.85338 1.95930 1.85275 1.96003 1.96052 1.52551 -2.63762 -0.61326 -1.46830 0.65176 2.67612 -2.30758 0.84267 0.67772 -2.45521 -1.21950 0.93658 2.98801 2.07067 -2.05644 -0.00500 0.62122 -2.38265 -2.56932 0.71001 -2.46231 0.79730 0.72284 -2.30074 -1.20896 2.95876 0.95295 2.97598 0.86052 -1.14529 0.95019 -1.16526 3.11211 -1.08585 3.07593 1.07110 1.00504 -1.11637 -3.12120 3.04082 0.91941 -1.08542 0.17264 -3.11966 -2.97689 0.01399 0.17708 -3.09437 -2.95677 0.05497 1.10608 -3.09681 -1.01796 -1.04054 1.03976 3.11860 -3.08941 -1.00911 1.06973 1.12767 -3.06554 -0.97571 -3.04551 -0.95553 1.13429 -1.03028 1.05969 -3.13366 2.93280 -0.13265 -0.06780 -3.13325 2.94989 -0.12754 -0.06905 3.13671 0.05392 3.11812 -3.13024 -0.06604 0.01134 3.08762 -3.08767 -0.01139 2.65400 0.54509 -1.54189 -0.53049 -2.63940 1.55680 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00012 -0.00012 -0.00014 -0.00017 -0.00017 0.00007 0.00008 0.00011 0.00012 -0.00039 -0.00041 -0.00039 -0.00044 -0.00046 -0.00044 -0.00023 -0.00014 -0.00023 -0.00014 0.00011 0.00004 0.00010 0.00003 0.00002 0.00004 0.00006 0.00005 0.00007 0.00009 0.00005 0.00007 0.00009 0.00009 0.00009 0.00009 0.00007 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 -0.00004 0.00004 -0.00006 -0.00008 -0.00000 -0.00007 0.00001 -0.00032 -0.00031 -0.00030 -0.00028 -0.00028 -0.00026 -0.00030 -0.00030 -0.00028 0.00026 0.00028 0.00027 0.00026 0.00028 0.00028 0.00026 0.00028 0.00027 -0.00001 -0.00007 0.00008 0.00002 0.00008 0.00007 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00007 0.00001 0.00003 -0.00006 -0.00004 -0.00030 -0.00028 -0.00029 -0.00023 -0.00021 -0.00022 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00012 -0.00012 -0.00014 -0.00017 -0.00017 0.00007 0.00008 0.00011 0.00012 -0.00039 -0.00041 -0.00039 -0.00044 -0.00046 -0.00044 -0.00023 -0.00014 -0.00023 -0.00014 0.00011 0.00004 0.00010 0.00003 0.00002 0.00004 0.00006 0.00005 0.00007 0.00009 0.00005 0.00007 0.00009 0.00009 0.00009 0.00009 0.00007 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 -0.00004 0.00004 -0.00006 -0.00008 -0.00000 -0.00007 0.00001 -0.00032 -0.00031 -0.00030 -0.00028 -0.00028 -0.00026 -0.00030 -0.00030 -0.00028 0.00026 0.00028 0.00027 0.00026 0.00028 0.00028 0.00026 0.00028 0.00027 -0.00001 -0.00007 0.00008 0.00002 0.00008 0.00007 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00007 0.00001 0.00003 -0.00006 -0.00004 -0.00030 -0.00028 -0.00029 -0.00023 -0.00021 -0.00022 2.55615 2.55720 2.57501 2.31746 2.32040 2.32644 2.31741 2.79154 2.57254 2.78311 2.77350 2.77808 2.90228 2.05825 2.05301 2.90089 2.07288 2.06762 2.69434 2.69509 2.89044 2.06623 2.05652 2.89449 2.07012 2.06734 2.62387 2.61257 2.06246 2.06666 2.06482 2.62181 2.63007 2.83036 2.04396 2.04469 2.06655 2.06732 2.06964 2.11877 2.02723 2.12732 2.15510 2.07221 2.05476 2.16089 2.05367 2.06774 1.96165 1.88249 1.93977 1.92046 1.90339 1.85291 2.00601 1.86157 1.90599 1.90628 1.91617 1.86183 2.17407 2.13698 1.97210 1.94983 1.91850 1.90114 1.93523 1.88078 1.87618 1.99402 1.88375 1.91533 1.90438 1.91345 1.84690 2.12081 1.99627 2.15725 2.10809 2.00019 2.16833 1.96234 1.89730 1.93228 1.88034 1.89581 1.89396 2.08528 2.09827 2.09885 2.09410 2.07915 2.10739 2.08605 2.08246 2.11285 1.95592 1.93275 1.93820 1.87236 1.87991 1.88151 1.87034 1.85338 1.95931 1.85276 1.96002 1.96053 1.52541 -2.63774 -0.61338 -1.46844 0.65160 2.67595 -2.30751 0.84275 0.67783 -2.45509 -1.21989 0.93617 2.98763 2.07022 -2.05689 -0.00544 0.62098 -2.38279 -2.56955 0.70987 -2.46220 0.79734 0.72294 -2.30071 -1.20894 2.95880 0.95301 2.97603 0.86059 -1.14520 0.95025 -1.16519 3.11220 -1.08575 3.07602 1.07119 1.00511 -1.11630 -3.12114 3.04088 0.91947 -1.08536 0.17270 -3.11970 -2.97684 0.01394 0.17699 -3.09438 -2.95684 0.05498 1.10576 -3.09712 -1.01827 -1.04082 1.03948 3.11834 -3.08972 -1.00941 1.06944 1.12793 -3.06526 -0.97544 -3.04525 -0.95525 1.13457 -1.03002 1.05997 -3.13339 2.93279 -0.13272 -0.06771 -3.13323 2.94997 -0.12747 -0.06904 3.13670 0.05386 3.11813 -3.13023 -0.06597 0.01135 3.08765 -3.08773 -0.01143 2.65371 0.54481 -1.54218 -0.53072 -2.63961 1.55658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001480 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.261718e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3527 1.3532 1.3626 1.2264 1.2279 1.2311 1.2263 1.4772 1.3613 1.4728 1.4677 1.4701 1.5358 1.0892 1.0864 1.5351 1.0969 1.0941 1.4258 1.4262 1.5296 1.0934 1.0883 1.5317 1.0955 1.094 1.3885 1.3825 1.0914 1.0936 1.0927 1.3874 1.3918 1.4978 1.0816 1.082 1.0936 1.094 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.3941 116.1554 121.8852 123.4779 118.7291 117.7292 123.8093 117.6665 118.4733 112.3945 107.8597 111.1394 110.0345 109.0556 106.1639 114.9346 106.6611 109.2054 109.2224 109.7878 106.6753 124.5641 122.4408 112.9935 111.7202 109.9229 108.925 110.879 107.7605 107.4972 114.25 107.9304 109.74 109.1127 109.6326 105.8201 121.5135 114.3776 123.6015 120.7869 114.6009 124.2348 112.4353 108.7058 110.7117 107.7352 108.6218 108.5161 119.4786 120.2217 120.2545 119.982 119.1263 120.7454 119.5223 119.3167 121.0566 112.0661 110.7384 111.051 107.2777 107.7113 107.8031 107.1631 106.191 112.2597 106.1549 112.3015 112.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 87.405 -151.1243 -35.1371 -84.1274 37.3433 153.3305 -132.2146 48.2816 38.8303 -140.6734 -69.8723 53.6621 171.2005 118.6405 -117.8251 -0.2867 35.5931 -136.5156 -147.211 40.6804 -141.0799 45.682 41.4154 -131.8227 -69.2685 169.5247 54.6001 170.5111 49.3043 -65.6203 54.4421 -66.7647 178.3108 -62.2144 176.2379 61.3695 57.5845 -63.9632 -178.8316 174.226 52.6783 -62.1901 9.8918 -178.7434 -170.5632 0.8017 10.1457 -177.2945 -169.4103 3.1494 63.3737 -177.4339 -58.325 -59.6186 59.5738 178.6827 -177.0103 -57.8179 61.2909 64.6108 -175.6424 -55.904 -174.4949 -54.7481 64.9902 -59.0308 60.716 -179.5457 168.0372 -7.6005 -3.8845 -179.5221 169.0161 -7.3075 -3.9562 179.7202 3.0893 178.6552 -179.3498 -3.7838 0.6495 176.9074 -176.9107 -0.6527 152.0632 31.2316 -88.344 -30.3949 -151.2265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2175.6204924998 39 39 39 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 -0.0501572660 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.177418 0.000000 2.171265 2.171185 0.000000 6.752416 5.860311 6.616181 0.000000 4.917985 6.265153 5.733100 6.233753 0.000000 6.279509 4.927263 5.535957 2.164534 6.968294 0.000000 6.046653 6.910153 6.135406 5.609028 2.165040 6.263910 0.000000 6.369432 6.378897 6.361566 2.878237 3.961432 4.068143 2.873153 0.000000 5.935634 4.931967 5.537139 1.226364 5.978755 1.231100 5.343299 2.975127 0.000000 5.007986 5.995185 5.410127 5.336563 1.227909 5.995741 1.226326 2.918924 5.030860 0.000000 7.008542 7.285877 7.373226 3.748239 3.759196 5.340689 3.013628 1.477213 4.162295 3.032357 0.000000 7.495819 7.568640 8.069094 3.485336 4.780121 5.464474 4.476073 2.503916 4.261212 4.260103 1.535820 0.000000 5.047021 5.046829 5.034121 2.891625 3.525806 3.557011 2.904645 1.361338 2.524772 2.518230 2.475990 3.301276 0.000000 7.466023 7.184654 7.115747 2.815224 5.308099 3.833568 3.829569 1.472752 2.991826 4.181856 2.503831 3.276003 2.477964 0.000000 6.608041 6.625965 7.448235 3.392822 4.741805 5.256419 5.014011 3.161709 4.072240 4.421839 2.589039 1.535091 3.350147 4.171197 0.000000 4.732694 4.148824 4.448381 2.321278 4.664797 2.313242 4.211261 2.467472 1.467670 3.749644 3.687836 4.140790 1.425780 3.057192 3.873417 0.000000 4.152757 4.734200 4.425287 4.220023 2.311989 4.674726 2.320355 2.443400 3.754032 1.470097 3.066746 4.031170 1.426182 3.711630 3.890970 2.378121 0.000000 8.391788 8.323216 7.924267 4.332240 5.619051 5.138222 3.725725 2.485122 4.432228 4.487527 3.117127 4.185305 3.540589 1.529554 5.335025 4.333158 4.453828 0.000000 2.368096 2.369113 2.377160 4.576091 4.155442 4.126469 4.553094 4.233123 3.687501 3.689940 5.143876 5.715633 2.872035 5.180393 5.078532 2.403774 2.396795 6.184434 0.000000 3.604450 2.789247 3.209894 3.412879 4.929876 2.743632 4.873730 3.739885 2.400875 4.209363 4.862390 5.289908 2.480306 4.405651 4.735484 1.388491 2.755788 5.584813 1.387400 0.000000 2.787071 3.606801 3.220570 4.901284 2.773982 4.925025 3.386404 3.722827 4.217776 2.400983 4.386781 5.166871 2.482713 4.897376 4.696715 2.766930 1.382515 5.702497 1.391762 2.400478 0.000000 6.073377 6.541611 7.283145 4.678169 3.974504 6.275714 4.875088 3.904962 5.104584 4.058225 3.159427 2.575656 3.826110 5.188120 1.531689 4.516378 3.792748 6.185343 5.015067 5.089933 4.390862 0.000000 1.352662 1.353205 1.362640 5.838960 5.134459 5.081935 5.799125 5.730739 4.890273 4.893284 6.607379 7.119720 4.369633 6.642913 6.332835 3.777876 3.771599 7.622247 1.497762 2.502015 2.506160 6.113491 0.000000 7.946925 8.259801 8.192956 4.437327 4.308763 6.004119 3.178788 2.086947 4.893487 3.566754 1.089176 2.165916 3.299588 2.587861 3.511173 4.523985 3.874897 2.673393 6.055014 5.753954 5.244366 4.080834 7.528368 0.000000 6.537179 7.126765 7.114876 4.510198 2.806602 5.950599 2.511664 2.126022 4.767545 2.321256 1.086403 2.151397 2.664240 3.392596 2.787384 3.997083 2.706924 3.860765 4.940936 4.958563 3.959004 2.782873 6.328536 1.739366 0.000000 8.271918 8.504542 8.984270 4.538988 5.118840 6.553320 4.928041 3.408163 5.355385 4.776773 2.127912 1.096921 4.268938 4.123059 2.160676 5.205660 4.817864 4.774074 6.637996 6.320837 5.962619 2.801718 8.014855 2.385970 2.483836 0.000000 8.107957 7.915261 8.483767 3.020995 5.707091 5.112776 5.128070 2.709693 3.998070 5.039886 2.159035 1.094137 3.643797 2.982914 2.165838 4.246058 4.657082 3.975312 6.158631 5.498502 5.793451 3.506474 7.579039 2.527771 3.050838 1.757597 0.000000 8.132692 7.709740 7.892459 2.535734 6.039755 3.968470 4.730252 2.112340 3.126805 4.999654 2.726180 2.988797 3.174652 1.093406 3.963399 3.578884 4.488083 2.174204 5.854962 4.961026 5.657115 5.204788 7.310007 2.766218 3.770676 3.789878 2.357176 0.000000 7.186271 6.673496 6.568041 2.614946 5.728918 3.011019 4.276407 2.095946 2.430028 4.552482 3.413311 4.117980 2.547944 1.088276 4.750752 2.652381 3.828083 2.130587 4.832104 3.897871 4.803980 5.773527 6.213608 3.634224 4.199234 5.060549 3.784264 1.759377 0.000000 7.363896 7.220549 8.262553 3.731398 5.786209 5.692023 6.092261 4.091506 4.590706 5.514449 3.503150 2.142884 4.332385 4.898594 1.095459 4.659537 4.950030 6.098057 5.919902 5.479219 5.673597 2.155199 7.092035 4.296802 3.792225 2.489949 2.423841 4.478901 5.456330 0.000000 5.925657 5.699332 6.602266 2.562840 4.780734 4.253451 4.962864 2.875680 3.100275 4.312585 2.852819 2.165117 2.743883 3.839610 1.093987 2.941683 3.442627 5.181548 4.248910 3.751182 4.109461 2.160758 5.497981 3.866170 3.139992 3.065819 2.511305 3.720515 4.187386 1.746499 0.000000 8.912234 9.011018 8.653202 4.891017 5.591556 6.005778 3.763396 2.803224 5.174263 4.588401 2.881182 3.924865 4.034796 2.192006 5.263492 5.025860 4.816232 1.091405 6.799666 6.306196 6.153335 6.037596 8.265973 2.099199 3.587981 4.277289 3.790836 2.544541 3.060965 5.991677 5.335866 0.000000 9.215592 8.968499 8.572583 4.697461 6.693056 5.323952 4.761150 3.414498 4.814859 5.542052 4.097329 4.983443 4.408015 2.146743 6.148025 4.970741 5.418455 1.093632 6.945935 6.210295 6.603337 7.127137 8.347623 3.613413 4.914877 5.561798 4.575387 2.489506 2.428506 6.811599 5.945885 1.764760 0.000000 7.977905 8.061741 7.394114 4.878554 5.198202 5.367008 3.140339 2.739447 4.725627 4.040977 3.498437 4.796837 3.493742 2.171538 5.817923 4.343813 4.137429 1.092656 5.864049 5.434100 5.304525 6.468086 7.236099 3.143998 3.989922 5.400600 4.774969 3.080921 2.480800 6.694774 5.603518 1.773882 1.774514 0.000000 3.951028 2.505463 3.314294 3.633249 5.993576 2.440475 5.926090 4.601119 2.555375 5.290158 5.764426 6.042994 3.443637 5.062549 5.406586 2.135368 3.837157 6.298338 2.151537 1.081622 3.387609 5.866886 2.719768 6.647573 5.949407 7.100870 6.122197 5.505943 4.409254 6.006880 4.349659 7.089888 6.795929 6.203423 0.000000 2.523451 3.967391 3.308001 5.957076 2.499616 5.987113 3.599803 4.575038 5.299273 2.558747 5.047164 5.875992 3.445916 5.804349 5.387001 3.848499 2.132358 6.462576 2.159040 3.388906 1.082001 4.802473 2.729380 5.848499 4.425678 6.552339 6.612740 6.596367 5.775430 6.366616 4.932727 6.829107 7.404863 5.967772 4.295569 0.000000 5.378436 6.093234 6.556655 4.814291 2.893727 6.173246 3.967583 3.530141 5.013517 3.051110 2.910196 2.896564 3.280559 4.948863 2.191003 4.143907 2.923299 5.829727 4.353949 4.636932 3.518094 1.093572 5.470536 3.849361 2.254115 3.229303 3.899434 5.193812 5.494689 3.079347 2.520039 5.730659 6.840602 5.937103 5.534588 3.832124 0.000000 5.756384 6.177989 7.172288 5.046541 4.532083 6.484317 5.686090 4.723509 5.401843 4.731181 4.170979 3.515909 4.407895 5.996369 2.174753 4.834505 4.288309 7.103340 5.013314 5.158373 4.574318 1.093978 5.906482 5.137584 3.802151 3.781678 4.321921 5.998735 6.455735 2.466542 2.511144 7.039944 8.021620 7.360755 5.816542 4.925991 1.761626 0.000000 6.983697 7.592417 8.264325 5.524505 4.335379 7.252317 5.264820 4.534581 6.056313 4.565706 3.482223 2.816160 4.677173 5.764082 2.179604 5.506085 4.597278 6.596573 6.027831 6.146837 5.278850 1.095207 7.116660 4.198860 3.029034 2.597295 3.790300 5.714923 6.482677 2.537152 3.077168 6.271039 7.545283 6.919206 6.948369 5.577324 1.767514 1.768875 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1655,-1.1929,.5582;4.2154,.968,.8208;4.3632,.1094,-1.1679;-1.4137,2.5966,.8851;-.1373,-3.3632,-.4228;.1728,3.5945,-.1976;-1.2468,-2.2587,-1.9183;-1.9658,.1494,-.5259;-.4035,2.5781,.19;-.4687,-2.3163,-.9722;-2.8234,-.8085,.2014;-3.2042,-.3065,1.602;-.611,.1305,-.3937;-2.6628,1.2338,-1.2382;-2.0462,-.2566,2.6086;.1943,1.2818,-.1513;.1511,-1.0705,-.4977;-3.4333,.7104,-2.4514;2.2436,.0267,-.0949;1.5781,1.2431,-.0447;1.5199,-1.1412,-.317;-1.417,-1.6198,2.9117;3.7349,-.0226,.0341;-3.7212,-.9715,-.3934;-2.34,-1.7773,.2911;-3.9809,-.9834,1.9784;-3.664,.6827,1.5171;-3.3296,1.7623,-.5514;-1.9268,1.951,-1.5964;-2.427,.1777,3.5394;-1.2755,.4327,2.2513;-4.2311,.02,-2.172;-3.8921,1.5582,-2.9679;-2.7605,.2031,-3.147;2.1172,2.1607,.1482;2.018,-2.0972,-.4104;-.9349,-2.0545,2.0317;-.653,-1.5294,3.6895;-2.1712,-2.3315,3.2642; 0.3394897 0.1940789 0.1662862 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= 602 RedAO= T EigKep= 2.24D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.89D-07 NBFU= 598 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= 623 623 623 623 623 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91463811620 -1269.91463812 1 1.265329231628e+03 -7.327741021264e+03 2.616906805955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12099 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= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.13D+02 9.92D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.04D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 8.09D-01 8.26D-02. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 4.01D-03 5.45D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.24D-05 2.69D-04. 104 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 1.89D-08 1.35D-05. 47 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 2.96D-11 5.59D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 4.30D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.12D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.853 1.439 338.073 12.885 6.912 226.383 377.938 3.465 350.870 13.329 -2.979 242.541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39280S 2023-02-17T22:08:59.000 -24.72746 -24.72719 -24.72208 -19.18615 -19.18541 -19.18277 -19.18140 -14.57923 -14.57641 -14.35398 -10.44598 -10.27842 -10.25910 -10.25900 -10.22904 -10.22841 -10.22464 -10.20712 -10.20422 -10.16155 -10.15733 -10.15722 -10.14864 -1.33110 -1.26227 -1.25854 -1.24568 -1.23943 -1.08699 -1.08305 -0.98077 -0.91476 -0.85769 -0.83545 -0.79384 -0.76773 -0.74617 -0.73699 -0.72758 -0.69982 -0.65868 -0.65577 -0.62327 -0.61766 -0.60985 -0.60539 -0.60221 -0.57905 -0.57039 -0.56573 -0.55230 -0.55011 -0.54732 -0.53532 -0.52741 -0.50707 -0.49848 -0.49060 -0.48641 -0.47740 -0.45185 -0.45109 -0.44691 -0.44363 -0.43837 -0.42985 -0.42524 -0.41497 -0.41283 -0.40367 -0.38975 -0.38471 -0.38018 -0.37027 -0.35487 -0.35100 -0.35001 -0.34482 -0.34250 -0.34049 -0.33260 -0.32601 -0.32441 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1.46689 1.48443 1.49373 1.49652 1.49914 1.50968 1.51325 1.51902 1.52704 1.54442 1.54697 1.54913 1.56504 1.56913 1.57273 1.58802 1.59246 1.59687 1.60320 1.60875 1.61653 1.62934 1.63394 1.64153 1.64839 1.66075 1.66682 1.67775 1.68182 1.68633 1.69633 1.70230 1.70856 1.71758 1.72078 1.73245 1.73567 1.74764 1.75803 1.76129 1.77354 1.78227 1.78565 1.80168 1.80630 1.81141 1.81672 1.82112 1.82294 1.83454 1.84601 1.86176 1.86798 1.88155 1.89708 1.90650 1.91520 1.92349 1.93741 1.96272 1.97343 1.98707 1.99398 2.00428 2.02529 2.05239 2.05878 2.07481 2.08131 2.10299 2.10839 2.12497 2.13333 2.13632 2.16087 2.16424 2.17176 2.17415 2.19527 2.20501 2.21492 2.22607 2.24583 2.25920 2.26838 2.30187 2.30365 2.30414 2.32223 2.34949 2.36498 2.36878 2.37590 2.38764 2.41145 2.43826 2.44729 2.45735 2.46674 2.49081 2.50390 2.51018 2.51531 2.53954 2.54701 2.55325 2.56991 2.58477 2.59912 2.60527 2.61632 2.64112 2.64635 2.66463 2.66570 2.67186 2.68547 2.69565 2.70368 2.70915 2.71980 2.74091 2.74931 2.75562 2.75784 2.76823 2.78289 2.78562 2.80507 2.81484 2.81696 2.82552 2.83047 2.83983 2.85047 2.85478 2.85848 2.87008 2.87746 2.88279 2.88883 2.89978 2.91722 2.92403 2.93707 2.93980 2.95956 2.98475 2.99794 3.02598 3.04142 3.04671 3.05968 3.09865 3.12144 3.14156 3.15658 3.16558 3.19424 3.24623 3.26357 3.28719 3.30170 3.31995 3.32753 3.33770 3.35701 3.38951 3.39836 3.44460 3.46330 3.54449 3.54747 3.55589 3.56265 3.61116 3.62094 3.65981 3.70692 3.73382 3.73994 3.74656 3.75592 3.75785 3.76614 3.77157 3.78163 3.79157 3.80644 3.81797 3.82772 3.82940 3.83216 3.85564 3.87792 3.89337 3.90006 3.90516 3.91625 3.92228 3.95346 3.95799 4.07573 4.09512 4.12116 4.12578 4.13645 4.15973 4.19375 4.24349 4.25649 4.37139 4.52148 4.52765 4.65158 4.72081 4.72970 4.81141 4.86296 4.90466 4.92385 5.04559 5.06033 5.06498 5.08149 5.10172 5.11399 5.12046 5.19743 5.22622 5.68764 5.71590 6.23254 6.24201 6.32474 6.34501 6.37113 6.38086 6.39041 6.40184 6.46538 6.72405 6.72926 23.48872 23.61286 23.86239 23.87884 23.89676 23.93706 23.94841 23.97379 23.98595 24.00886 24.03802 24.05810 24.13855 35.37191 35.40133 35.63506 49.87644 49.88554 49.97022 49.97555 66.74781 66.75610 66.80959 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.121904 -0.124071 -0.080774 -0.048009 0.001639 -0.040608 0.038493 0.391218 -0.215291 -0.435351 -0.381795 -0.315579 0.340084 -0.178679 -0.176939 0.031046 0.084630 -0.551439 -1.121041 -0.327941 -0.313690 -0.608475 1.380951 0.182211 0.220417 0.163554 0.159500 0.190014 0.209919 0.148859 0.141159 0.160101 0.166847 0.161921 0.210555 0.211267 0.147873 0.149837 0.149491 -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 F F F O O O O N N N C C C C C C C C C C C C C -0.121904 -0.124071 -0.080774 -0.048009 0.001639 -0.040608 0.038493 0.391218 -0.215291 -0.435351 0.020833 0.007476 0.340084 0.221254 0.113079 0.031046 0.084630 -0.062569 -1.121041 -0.117386 -0.102422 -0.161275 1.380951 0.00000 -1.23565301e+00 -2.71061208e-02 7.06154367e-02 3.54852867e+02 1.43920305e+00 3.38073385e+02 1.28852189e+01 6.91245397e+00 2.26383003e+02 -8.7867 -3.5189 0.0003 0.0008 0.0011 11.1983 27.0096 31.9436 47.1613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6422 31.8212 47.1051 53.9415 68.9788 77.1332 96.7289 97.9613 106.3798 120.4105 141.8071 172.9295 176.9568 187.5211 194.7134 206.6950 239.4357 252.1713 266.4809 281.1334 314.2934 316.1406 333.7389 374.2883 381.5177 393.8999 417.8010 426.6658 450.6277 455.2110 515.9487 540.2637 556.2331 562.9177 619.0359 649.7485 661.3288 713.4603 723.7243 755.2223 757.1752 767.7789 791.9568 800.0963 807.1909 820.4594 874.6071 895.2383 921.2855 932.6855 936.2513 954.1468 959.3094 985.5114 1011.0033 1043.4515 1061.0334 1082.6548 1095.7297 1109.0659 1121.6101 1122.9005 1135.7768 1157.7542 1178.5531 1244.3179 1260.2352 1277.4062 1300.9087 1302.9293 1322.4951 1334.7382 1354.5116 1364.8043 1367.8943 1379.4863 1399.6262 1405.5337 1409.4618 1413.0749 1438.8573 1446.2249 1464.9403 1470.7366 1477.0946 1479.2748 1486.6059 1488.6457 1496.5353 1499.0700 1509.1085 1510.9173 1556.3288 1576.8310 1653.1336 3014.6321 3019.0679 3027.0156 3034.5296 3049.4704 3058.9449 3065.3552 3080.0015 3092.6681 3098.8910 3101.5511 3108.1268 3130.6715 3154.0952 3215.2862 3220.8337 13.9721 6.6061 3.4090 4.3836 4.6821 7.3808 4.9004 5.6823 5.6823 11.9309 1.9617 2.3045 2.6510 3.8624 8.0627 2.3956 2.8055 3.4142 1.9017 9.1828 6.7821 2.2911 4.6897 5.2005 2.5974 5.3661 5.7171 2.7586 5.0490 3.9555 5.9210 3.4174 5.0160 9.8405 5.5438 6.8384 5.5763 4.5655 9.8198 6.8957 2.3005 3.1704 6.5565 5.3969 2.5614 1.2651 2.2212 2.5841 3.1647 7.0203 1.6895 1.9909 1.4969 1.8618 1.9447 9.9891 2.6819 2.0714 11.3020 1.9709 2.0568 4.1647 2.4276 2.5193 2.0473 1.4607 1.4872 1.6642 3.4944 5.4875 1.4881 1.3334 3.2765 5.0537 1.4200 1.6126 1.2316 1.4014 1.2404 1.2498 2.2325 2.3875 1.1201 1.0573 1.0708 1.0471 1.7831 1.2816 1.2297 1.0975 1.4507 7.7827 4.1325 8.0791 5.7816 1.0652 1.0405 1.0643 1.0355 1.0684 1.0935 1.0969 1.0994 1.0987 1.0921 1.0889 1.0861 1.1005 1.1004 1.0933 1.0930 0.0050 0.0039 0.0045 0.0075 0.0131 0.0259 0.0270 0.0321 0.0379 0.1019 0.0232 0.0406 0.0489 0.0800 0.1801 0.0603 0.0948 0.1279 0.0796 0.4276 0.3947 0.1349 0.3078 0.4292 0.2228 0.4905 0.5880 0.2959 0.6041 0.4829 0.9287 0.5877 0.9144 1.8372 1.2517 1.7010 1.4369 1.3692 3.0304 2.3173 0.7771 1.1011 2.4228 2.0355 0.9833 0.5018 1.0011 1.2202 1.5826 3.5981 0.8726 1.0679 0.8117 1.0654 1.1711 6.4080 1.7789 1.4305 7.9949 1.4283 1.5245 3.0940 1.8451 1.9896 1.6754 1.3325 1.3916 1.6000 3.4843 5.4886 1.5335 1.3996 3.5418 5.5462 1.5655 1.8081 1.4214 1.6312 1.4519 1.4703 2.7232 2.9422 1.4162 1.3475 1.3764 1.3501 2.3217 1.6734 1.6226 1.4531 1.9466 10.4680 5.8974 11.8354 9.3092 5.7035 5.5879 5.7456 5.6182 5.8537 6.0283 6.0727 6.1450 6.1915 6.1793 6.1717 6.1817 6.3551 6.4498 6.6593 6.6804 0.1785 0.8747 0.9565 2.6970 4.2794 2.7299 5.1550 6.8604 4.7278 3.4885 4.5142 3.7897 4.0986 1.6537 3.0744 1.2059 1.6562 0.4650 4.7122 1.5590 3.4071 2.8205 3.1707 6.9283 1.7172 10.6738 6.1315 35.4344 14.1196 12.4568 23.2191 11.3064 1.0822 0.4902 19.1283 28.3883 27.8452 24.9993 60.3108 61.8767 23.0489 12.0024 64.3072 43.3052 3.8819 14.1047 11.6371 37.2465 7.2902 60.3241 98.3451 4.0826 4.3275 26.2063 16.7763 460.7202 12.4520 25.2743 343.5447 34.8734 41.8136 204.8907 119.3325 32.4220 16.2693 73.4641 155.7525 305.6006 772.6227 1006.2159 163.5993 45.2521 11.6120 349.7952 5.3321 62.2446 18.0438 17.6121 12.2579 18.4460 103.2762 104.2296 7.9375 3.1063 25.3855 0.4755 24.5092 2.2817 91.6457 28.4218 206.1028 795.0057 623.8989 180.6703 469.6369 52.9287 53.9383 39.9183 30.0920 31.6181 41.9071 43.4638 106.0810 85.3447 25.1779 61.2659 39.2686 49.5576 23.1381 13.7034 18.1504 -0.00 -0.17 -0.31 -0.11 -0.26 0.43 0.05 0.44 0.15 0.05 0.04 -0.07 -0.00 -0.01 -0.00 -0.02 -0.01 -0.21 -0.05 -0.02 0.03 -0.01 -0.00 -0.01 0.01 0.01 -0.12 -0.02 -0.02 0.01 0.01 0.02 0.05 0.09 0.05 0.06 -0.01 -0.01 -0.04 -0.03 -0.01 -0.00 0.14 0.04 0.01 -0.00 -0.00 -0.08 -0.02 -0.01 -0.01 -0.09 -0.03 0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.07 -0.02 -0.02 0.01 0.12 0.03 0.01 -0.02 -0.01 0.06 -0.03 0.03 0.10 -0.01 0.01 0.03 0.09 0.07 0.11 0.10 0.05 0.07 -0.00 0.00 0.01 -0.04 -0.03 -0.05 0.19 0.06 0.02 0.14 0.01 -0.04 -0.08 -0.02 0.09 -0.10 -0.04 0.04 -0.12 -0.05 0.02 0.00 -0.01 -0.09 -0.03 -0.03 0.05 0.06 -0.00 -0.01 0.16 0.03 -0.03 0.12 0.05 0.06 -0.10 0.02 0.25 -0.06 0.05 0.03 0.05 -0.16 0.13 0.02 0.03 -0.03 -0.00 0.01 -0.14 -0.04 0.01 -0.15 -0.05 0.06 -0.08 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Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benefin CONF41 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2175.6204924998 39 39 39 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 -0.0501572660 PCM SMD-Coulomb. 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8.504542 8.984270 4.538988 5.118840 6.553320 4.928041 3.408163 5.355385 4.776773 2.127912 1.096921 4.268938 4.123059 2.160676 5.205660 4.817864 4.774074 6.637996 6.320837 5.962619 2.801718 8.014855 2.385970 2.483836 0.000000 8.107957 7.915261 8.483767 3.020995 5.707091 5.112776 5.128070 2.709693 3.998070 5.039886 2.159035 1.094137 3.643797 2.982914 2.165838 4.246058 4.657082 3.975312 6.158631 5.498502 5.793451 3.506474 7.579039 2.527771 3.050838 1.757597 0.000000 8.132692 7.709740 7.892459 2.535734 6.039755 3.968470 4.730252 2.112340 3.126805 4.999654 2.726180 2.988797 3.174652 1.093406 3.963399 3.578884 4.488083 2.174204 5.854962 4.961026 5.657115 5.204788 7.310007 2.766218 3.770676 3.789878 2.357176 0.000000 7.186271 6.673496 6.568041 2.614946 5.728918 3.011019 4.276407 2.095946 2.430028 4.552482 3.413311 4.117980 2.547944 1.088276 4.750752 2.652381 3.828083 2.130587 4.832104 3.897871 4.803980 5.773527 6.213608 3.634224 4.199234 5.060549 3.784264 1.759377 0.000000 7.363896 7.220549 8.262553 3.731398 5.786209 5.692023 6.092261 4.091506 4.590706 5.514449 3.503150 2.142884 4.332385 4.898594 1.095459 4.659537 4.950030 6.098057 5.919902 5.479219 5.673597 2.155199 7.092035 4.296802 3.792225 2.489949 2.423841 4.478901 5.456330 0.000000 5.925657 5.699332 6.602266 2.562840 4.780734 4.253451 4.962864 2.875680 3.100275 4.312585 2.852819 2.165117 2.743883 3.839610 1.093987 2.941683 3.442627 5.181548 4.248910 3.751182 4.109461 2.160758 5.497981 3.866170 3.139992 3.065819 2.511305 3.720515 4.187386 1.746499 0.000000 8.912234 9.011018 8.653202 4.891017 5.591556 6.005778 3.763396 2.803224 5.174263 4.588401 2.881182 3.924865 4.034796 2.192006 5.263492 5.025860 4.816232 1.091405 6.799666 6.306196 6.153335 6.037596 8.265973 2.099199 3.587981 4.277289 3.790836 2.544541 3.060965 5.991677 5.335866 0.000000 9.215592 8.968499 8.572583 4.697461 6.693056 5.323952 4.761150 3.414498 4.814859 5.542052 4.097329 4.983443 4.408015 2.146743 6.148025 4.970741 5.418455 1.093632 6.945935 6.210295 6.603337 7.127137 8.347623 3.613413 4.914877 5.561798 4.575387 2.489506 2.428506 6.811599 5.945885 1.764760 0.000000 7.977905 8.061741 7.394114 4.878554 5.198202 5.367008 3.140339 2.739447 4.725627 4.040977 3.498437 4.796837 3.493742 2.171538 5.817923 4.343813 4.137429 1.092656 5.864049 5.434100 5.304525 6.468086 7.236099 3.143998 3.989922 5.400600 4.774969 3.080921 2.480800 6.694774 5.603518 1.773882 1.774514 0.000000 3.951028 2.505463 3.314294 3.633249 5.993576 2.440475 5.926090 4.601119 2.555375 5.290158 5.764426 6.042994 3.443637 5.062549 5.406586 2.135368 3.837157 6.298338 2.151537 1.081622 3.387609 5.866886 2.719768 6.647573 5.949407 7.100870 6.122197 5.505943 4.409254 6.006880 4.349659 7.089888 6.795929 6.203423 0.000000 2.523451 3.967391 3.308001 5.957076 2.499616 5.987113 3.599803 4.575038 5.299273 2.558747 5.047164 5.875992 3.445916 5.804349 5.387001 3.848499 2.132358 6.462576 2.159040 3.388906 1.082001 4.802473 2.729380 5.848499 4.425678 6.552339 6.612740 6.596367 5.775430 6.366616 4.932727 6.829107 7.404863 5.967772 4.295569 0.000000 5.378436 6.093234 6.556655 4.814291 2.893727 6.173246 3.967583 3.530141 5.013517 3.051110 2.910196 2.896564 3.280559 4.948863 2.191003 4.143907 2.923299 5.829727 4.353949 4.636932 3.518094 1.093572 5.470536 3.849361 2.254115 3.229303 3.899434 5.193812 5.494689 3.079347 2.520039 5.730659 6.840602 5.937103 5.534588 3.832124 0.000000 5.756384 6.177989 7.172288 5.046541 4.532083 6.484317 5.686090 4.723509 5.401843 4.731181 4.170979 3.515909 4.407895 5.996369 2.174753 4.834505 4.288309 7.103340 5.013314 5.158373 4.574318 1.093978 5.906482 5.137584 3.802151 3.781678 4.321921 5.998735 6.455735 2.466542 2.511144 7.039944 8.021620 7.360755 5.816542 4.925991 1.761626 0.000000 6.983697 7.592417 8.264325 5.524505 4.335379 7.252317 5.264820 4.534581 6.056313 4.565706 3.482223 2.816160 4.677173 5.764082 2.179604 5.506085 4.597278 6.596573 6.027831 6.146837 5.278850 1.095207 7.116660 4.198860 3.029034 2.597295 3.790300 5.714923 6.482677 2.537152 3.077168 6.271039 7.545283 6.919206 6.948369 5.577324 1.767514 1.768875 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1655,-1.1929,.5582;4.2154,.968,.8208;4.3632,.1094,-1.1679;-1.4137,2.5966,.8851;-.1373,-3.3632,-.4228;.1728,3.5945,-.1976;-1.2468,-2.2587,-1.9183;-1.9658,.1494,-.5259;-.4035,2.5781,.19;-.4687,-2.3163,-.9722;-2.8234,-.8085,.2014;-3.2042,-.3065,1.602;-.611,.1305,-.3937;-2.6628,1.2338,-1.2382;-2.0462,-.2566,2.6086;.1943,1.2818,-.1513;.1511,-1.0705,-.4977;-3.4333,.7104,-2.4514;2.2436,.0267,-.0949;1.5781,1.2431,-.0447;1.5199,-1.1412,-.317;-1.417,-1.6198,2.9117;3.7349,-.0226,.0341;-3.7212,-.9715,-.3934;-2.34,-1.7773,.2911;-3.9809,-.9834,1.9784;-3.664,.6827,1.5171;-3.3296,1.7623,-.5514;-1.9268,1.951,-1.5964;-2.427,.1777,3.5394;-1.2755,.4327,2.2513;-4.2311,.02,-2.172;-3.8921,1.5582,-2.9679;-2.7605,.2031,-3.147;2.1172,2.1607,.1482;2.018,-2.0972,-.4104;-.9349,-2.0545,2.0317;-.653,-1.5294,3.6895;-2.1712,-2.3315,3.2642; 0.3394897 0.1940789 0.1662862 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= 602 RedAO= T EigKep= 2.24D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.89D-07 NBFU= 598 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= 623 623 623 623 623 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91463811615 -1269.91463811610 0.000000000050 -1269.91463811600 0.000000000096 -1269.91463812 3 1.265329233019e+03 -7.327741022587e+03 2.616906805888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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. PT743S 2023-02-17T22:10:34.000 -24.72746 -24.72719 -24.72208 -19.18615 -19.18541 -19.18277 -19.18140 -14.57923 -14.57641 -14.35398 -10.44598 -10.27842 -10.25910 -10.25900 -10.22904 -10.22841 -10.22464 -10.20712 -10.20422 -10.16155 -10.15733 -10.15722 -10.14864 -1.33110 -1.26227 -1.25854 -1.24568 -1.23943 -1.08699 -1.08305 -0.98077 -0.91476 -0.85769 -0.83545 -0.79384 -0.76773 -0.74617 -0.73699 -0.72758 -0.69982 -0.65868 -0.65577 -0.62327 -0.61766 -0.60985 -0.60539 -0.60221 -0.57905 -0.57039 -0.56573 -0.55230 -0.55011 -0.54732 -0.53532 -0.52741 -0.50707 -0.49848 -0.49060 -0.48641 -0.47740 -0.45185 -0.45109 -0.44691 -0.44363 -0.43837 -0.42985 -0.42524 -0.41497 -0.41283 -0.40367 -0.38975 -0.38471 -0.38018 -0.37027 -0.35487 -0.35100 -0.35001 -0.34482 -0.34250 -0.34049 -0.33260 -0.32601 -0.32441 -0.32030 -0.30793 -0.29876 -0.23132 -0.11768 -0.11207 -0.04907 -0.03913 0.00499 0.01549 0.02161 0.02263 0.02989 0.03893 0.03977 0.04096 0.04689 0.05188 0.06074 0.06244 0.06553 0.07184 0.07423 0.07817 0.08311 0.08518 0.09034 0.09693 0.09974 0.10168 0.10289 0.10526 0.11152 0.11577 0.11714 0.12045 0.12515 0.12749 0.13247 0.13465 0.13808 0.14227 0.14545 0.14882 0.15396 0.15707 0.15991 0.16408 0.16682 0.16950 0.17100 0.17298 0.17555 0.18217 0.18439 0.19015 0.19238 0.19323 0.19652 0.20206 0.20339 0.20476 0.20681 0.21342 0.21589 0.21987 0.22430 0.22610 0.22740 0.23061 0.23258 0.23354 0.23494 0.23990 0.24421 0.24981 0.25095 0.25301 0.25482 0.25826 0.26168 0.26677 0.27040 0.27707 0.28006 0.28368 0.28902 0.29193 0.29510 0.29918 0.30354 0.30660 0.31389 0.31534 0.31652 0.31921 0.32596 0.33276 0.33387 0.33946 0.34213 0.34542 0.34969 0.35249 0.35364 0.35941 0.36392 0.36642 0.36776 0.37001 0.37829 0.38078 0.38287 0.38617 0.39206 0.39666 0.39994 0.40453 0.40784 0.41750 0.42203 0.42605 0.43200 0.43484 0.43964 0.44385 0.44519 0.45141 0.45998 0.46325 0.46743 0.47417 0.47855 0.48185 0.49600 0.50139 0.50850 0.51146 0.51810 0.52229 0.53057 0.55067 0.55358 0.56474 0.57522 0.57694 0.58311 0.59082 0.59816 0.60618 0.61238 0.62279 0.62295 0.63917 0.64743 0.65113 0.65562 0.66242 0.66794 0.67529 0.67680 0.68181 0.68880 0.69417 0.69875 0.70278 0.71367 0.71925 0.72338 0.72373 0.73579 0.74049 0.74452 0.75112 0.75322 0.76441 0.77029 0.78010 0.78410 0.78610 0.79286 0.80409 0.80901 0.82312 0.83553 0.85058 0.85480 0.86902 0.87824 0.88459 0.89031 0.90276 0.91248 0.92045 0.93056 0.93834 0.94129 0.95358 0.95808 0.96404 0.98013 0.98813 1.00199 1.01726 1.02227 1.03542 1.04249 1.05092 1.05546 1.06984 1.08057 1.08222 1.09446 1.09963 1.10783 1.13724 1.14075 1.15312 1.16427 1.17138 1.18074 1.18696 1.19470 1.20271 1.20499 1.21282 1.22589 1.23088 1.24754 1.25938 1.26329 1.30011 1.31370 1.31889 1.32880 1.35686 1.36049 1.36715 1.37736 1.38397 1.38867 1.40092 1.41972 1.42131 1.42627 1.43150 1.44315 1.44772 1.46236 1.46689 1.48443 1.49373 1.49652 1.49914 1.50968 1.51325 1.51902 1.52704 1.54442 1.54697 1.54913 1.56504 1.56913 1.57273 1.58802 1.59246 1.59687 1.60320 1.60875 1.61653 1.62934 1.63394 1.64153 1.64839 1.66075 1.66682 1.67775 1.68182 1.68633 1.69633 1.70230 1.70856 1.71758 1.72078 1.73245 1.73567 1.74764 1.75803 1.76129 1.77354 1.78227 1.78565 1.80168 1.80630 1.81141 1.81672 1.82112 1.82294 1.83454 1.84601 1.86176 1.86798 1.88155 1.89708 1.90650 1.91520 1.92349 1.93741 1.96272 1.97343 1.98707 1.99398 2.00428 2.02529 2.05239 2.05878 2.07481 2.08131 2.10299 2.10839 2.12497 2.13333 2.13632 2.16087 2.16424 2.17176 2.17415 2.19527 2.20501 2.21492 2.22607 2.24583 2.25920 2.26838 2.30187 2.30365 2.30414 2.32223 2.34949 2.36498 2.36878 2.37590 2.38764 2.41145 2.43826 2.44729 2.45735 2.46674 2.49081 2.50390 2.51018 2.51531 2.53954 2.54701 2.55325 2.56991 2.58477 2.59912 2.60527 2.61632 2.64112 2.64635 2.66463 2.66570 2.67186 2.68547 2.69565 2.70368 2.70915 2.71980 2.74091 2.74931 2.75562 2.75784 2.76823 2.78289 2.78562 2.80507 2.81484 2.81696 2.82552 2.83047 2.83983 2.85047 2.85478 2.85848 2.87008 2.87746 2.88279 2.88883 2.89978 2.91722 2.92403 2.93707 2.93980 2.95956 2.98475 2.99794 3.02598 3.04142 3.04671 3.05968 3.09865 3.12144 3.14156 3.15658 3.16558 3.19424 3.24623 3.26357 3.28719 3.30170 3.31995 3.32753 3.33770 3.35701 3.38951 3.39836 3.44460 3.46330 3.54449 3.54747 3.55589 3.56265 3.61116 3.62094 3.65981 3.70692 3.73382 3.73994 3.74656 3.75592 3.75785 3.76614 3.77157 3.78163 3.79157 3.80644 3.81797 3.82772 3.82940 3.83216 3.85564 3.87792 3.89337 3.90006 3.90516 3.91625 3.92228 3.95346 3.95799 4.07573 4.09512 4.12116 4.12578 4.13645 4.15973 4.19375 4.24349 4.25649 4.37139 4.52148 4.52765 4.65158 4.72081 4.72970 4.81141 4.86296 4.90466 4.92385 5.04559 5.06033 5.06498 5.08149 5.10172 5.11399 5.12046 5.19743 5.22622 5.68764 5.71590 6.23254 6.24201 6.32474 6.34501 6.37113 6.38086 6.39041 6.40184 6.46538 6.72405 6.72926 23.48872 23.61286 23.86239 23.87884 23.89676 23.93706 23.94841 23.97379 23.98595 24.00886 24.03802 24.05810 24.13855 35.37191 35.40133 35.63506 49.87644 49.88554 49.97022 49.97555 66.74781 66.75610 66.80959 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.121904 -0.124071 -0.080774 -0.048008 0.001639 -0.040609 0.038493 0.391218 -0.215291 -0.435351 -0.381795 -0.315579 0.340084 -0.178679 -0.176939 0.031046 0.084630 -0.551439 -1.121041 -0.327941 -0.313690 -0.608475 1.380951 0.182211 0.220417 0.163554 0.159500 0.190014 0.209919 0.148859 0.141159 0.160101 0.166847 0.161921 0.210555 0.211267 0.147873 0.149837 0.149491 -0.00000 -3.1407 -0.0689 0.1795 3.1466 -133.9139 -163.4038 -137.7061 -1.2814 0.2770 -7.6760 11.0940 -18.3959 7.3019 -1.2814 0.2770 -7.6760 -51.4534 -13.3144 2.3278 39.2910 0.0698 -5.5788 15.4596 12.3975 2.3925 25.5545 -4890.9259 -2823.4378 -1580.3224 1.4727 38.1918 -15.5469 -24.9089 7.7285 -0.2858 -1165.3925 -1063.0687 -677.6533 -27.2568 0.8309 -28.2900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-17T00:00:00.000 0 Wavefunction benefin CONF41water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9146381 RMSD=6.722e-10 Dipole=-1.2217924,-0.0339939,-0.1965519 Quadrupole=8.0216193,-15.2774728,7.2558535,-0.3356919,0.6781517,-0.1700288 PG=C01 [X(C13H16F3N3O4)] 0 3.7681704383 -0.9552347736 1.7356693772 0 3.8402347777 1.1997387688 1.4322769837 0 4.3829057215 -0.1457859704 -0.1829986185 0 -1.6049673626 2.668234746 -0.1603750481 0 -0.2979120998 -3.3976648679 0.4364050471 0 0.2142084263 3.3817828188 -1.0913188256 0 -1.015748352 -2.7465987665 -1.4996279553 0 -1.9290633945 -0.0739471961 -0.9725625289 0 -0.4696892765 2.4900675014 -0.5885911172 0 -0.4635153097 -2.5381190287 -0.42470921 0 -2.9587113722 -0.8263657428 -0.2270099872 0 -3.6146412207 0.0162604883 0.8768385561 0 -0.6366587871 -0.0288385121 -0.5472437144 0 -2.4146978447 0.7713204633 -2.0765010449 0 -2.7009070073 0.3522936029 2.0637149903 0 0.1392436612 1.1627190746 -0.4422998413 0 0.0847438119 -1.1987324923 -0.1665581958 0 -2.9232979449 -0.0674109029 -3.2501237562 0 2.0797472684 0.0099361583 0.3845404778 0 1.4648318781 1.1826464386 -0.0295950242 0 1.3784613928 -1.1905407315 0.3208593047 0 -2.2032758012 -0.870451867 2.8404564466 0 3.5049958647 0.0278201969 0.8445823885 0 -3.7118937322 -1.1583019879 -0.9403395332 0 -2.5425258104 -1.72746973 0.2146593073 0 -4.478998007 -0.5550973572 1.2369405274 0 -4.0081887972 0.9387760703 0.4395512067 0 -3.1941892015 1.4467218271 -1.7135100195 0 -1.5925105925 1.3853112762 -2.4389484863 0 -3.2576775767 1.0066938892 2.7432714031 0 -1.846069475 0.9403861039 1.7170048355 0 -3.7877016177 -0.6775435796 -2.9823391952 0 -3.2276543473 0.6058115791 -4.0564544284 0 -2.1352410222 -0.7245716344 -3.6256265254 0 1.9830896225 2.130069479 0.0312625838 0 1.8490662791 -2.1268717287 0.5901946831 0 -1.5586115253 -1.5098757218 2.2309928184 0 -1.6228244914 -0.5636076911 3.7155060362 0 -3.0416979241 -1.4810850172 3.1921024699 Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7682,-.9552,1.7357;3.8402,1.1997,1.4323;4.3829,-.1458,-.183;-1.605,2.6682,-.1604;-.2979,-3.3977,.4364;.2142,3.3818,-1.0913;-1.0157,-2.7466,-1.4996;-1.9291,-.0739,-.9726;-.4697,2.4901,-.5886;-.4635,-2.5381,-.4247;-2.9587,-.8264,-.227;-3.6146,.0163,.8768;-.6367,-.0288,-.5472;-2.4147,.7713,-2.0765;-2.7009,.3523,2.0637;.1392,1.1627,-.4423;.0847,-1.1987,-.1666;-2.9233,-.0674,-3.2501;2.0797,.0099,.3845;1.4648,1.1826,-.0296;1.3785,-1.1905,.3209;-2.2033,-.8705,2.8405;3.505,.0278,.8446;-3.7119,-1.1583,-.9403;-2.5425,-1.7275,.2147;-4.479,-.5551,1.2369;-4.0082,.9388,.4396;-3.1942,1.4467,-1.7135;-1.5925,1.3853,-2.4389;-3.2577,1.0067,2.7433;-1.8461,.9404,1.717;-3.7877,-.6775,-2.9823;-3.2277,.6058,-4.0565;-2.1352,-.7246,-3.6256;1.9831,2.1301,.0313;1.8491,-2.1269,.5902;-1.5586,-1.5099,2.231;-1.6228,-.5636,3.7155;-3.0417,-1.4811,3.1921; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benefin CONF41 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2175.6204924998 39 39 39 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 -0.0501572660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.177418 0.000000 2.171265 2.171185 0.000000 6.752416 5.860311 6.616181 0.000000 4.917985 6.265153 5.733100 6.233753 0.000000 6.279509 4.927263 5.535957 2.164534 6.968294 0.000000 6.046653 6.910153 6.135406 5.609028 2.165040 6.263910 0.000000 6.369432 6.378897 6.361566 2.878237 3.961432 4.068143 2.873153 0.000000 5.935634 4.931967 5.537139 1.226364 5.978755 1.231100 5.343299 2.975127 0.000000 5.007986 5.995185 5.410127 5.336563 1.227909 5.995741 1.226326 2.918924 5.030860 0.000000 7.008542 7.285877 7.373226 3.748239 3.759196 5.340689 3.013628 1.477213 4.162295 3.032357 0.000000 7.495819 7.568640 8.069094 3.485336 4.780121 5.464474 4.476073 2.503916 4.261212 4.260103 1.535820 0.000000 5.047021 5.046829 5.034121 2.891625 3.525806 3.557011 2.904645 1.361338 2.524772 2.518230 2.475990 3.301276 0.000000 7.466023 7.184654 7.115747 2.815224 5.308099 3.833568 3.829569 1.472752 2.991826 4.181856 2.503831 3.276003 2.477964 0.000000 6.608041 6.625965 7.448235 3.392822 4.741805 5.256419 5.014011 3.161709 4.072240 4.421839 2.589039 1.535091 3.350147 4.171197 0.000000 4.732694 4.148824 4.448381 2.321278 4.664797 2.313242 4.211261 2.467472 1.467670 3.749644 3.687836 4.140790 1.425780 3.057192 3.873417 0.000000 4.152757 4.734200 4.425287 4.220023 2.311989 4.674726 2.320355 2.443400 3.754032 1.470097 3.066746 4.031170 1.426182 3.711630 3.890970 2.378121 0.000000 8.391788 8.323216 7.924267 4.332240 5.619051 5.138222 3.725725 2.485122 4.432228 4.487527 3.117127 4.185305 3.540589 1.529554 5.335025 4.333158 4.453828 0.000000 2.368096 2.369113 2.377160 4.576091 4.155442 4.126469 4.553094 4.233123 3.687501 3.689940 5.143876 5.715633 2.872035 5.180393 5.078532 2.403774 2.396795 6.184434 0.000000 3.604450 2.789247 3.209894 3.412879 4.929876 2.743632 4.873730 3.739885 2.400875 4.209363 4.862390 5.289908 2.480306 4.405651 4.735484 1.388491 2.755788 5.584813 1.387400 0.000000 2.787071 3.606801 3.220570 4.901284 2.773982 4.925025 3.386404 3.722827 4.217776 2.400983 4.386781 5.166871 2.482713 4.897376 4.696715 2.766930 1.382515 5.702497 1.391762 2.400478 0.000000 6.073377 6.541611 7.283145 4.678169 3.974504 6.275714 4.875088 3.904962 5.104584 4.058225 3.159427 2.575656 3.826110 5.188120 1.531689 4.516378 3.792748 6.185343 5.015067 5.089933 4.390862 0.000000 1.352662 1.353205 1.362640 5.838960 5.134459 5.081935 5.799125 5.730739 4.890273 4.893284 6.607379 7.119720 4.369633 6.642913 6.332835 3.777876 3.771599 7.622247 1.497762 2.502015 2.506160 6.113491 0.000000 7.946925 8.259801 8.192956 4.437327 4.308763 6.004119 3.178788 2.086947 4.893487 3.566754 1.089176 2.165916 3.299588 2.587861 3.511173 4.523985 3.874897 2.673393 6.055014 5.753954 5.244366 4.080834 7.528368 0.000000 6.537179 7.126765 7.114876 4.510198 2.806602 5.950599 2.511664 2.126022 4.767545 2.321256 1.086403 2.151397 2.664240 3.392596 2.787384 3.997083 2.706924 3.860765 4.940936 4.958563 3.959004 2.782873 6.328536 1.739366 0.000000 8.271918 8.504542 8.984270 4.538988 5.118840 6.553320 4.928041 3.408163 5.355385 4.776773 2.127912 1.096921 4.268938 4.123059 2.160676 5.205660 4.817864 4.774074 6.637996 6.320837 5.962619 2.801718 8.014855 2.385970 2.483836 0.000000 8.107957 7.915261 8.483767 3.020995 5.707091 5.112776 5.128070 2.709693 3.998070 5.039886 2.159035 1.094137 3.643797 2.982914 2.165838 4.246058 4.657082 3.975312 6.158631 5.498502 5.793451 3.506474 7.579039 2.527771 3.050838 1.757597 0.000000 8.132692 7.709740 7.892459 2.535734 6.039755 3.968470 4.730252 2.112340 3.126805 4.999654 2.726180 2.988797 3.174652 1.093406 3.963399 3.578884 4.488083 2.174204 5.854962 4.961026 5.657115 5.204788 7.310007 2.766218 3.770676 3.789878 2.357176 0.000000 7.186271 6.673496 6.568041 2.614946 5.728918 3.011019 4.276407 2.095946 2.430028 4.552482 3.413311 4.117980 2.547944 1.088276 4.750752 2.652381 3.828083 2.130587 4.832104 3.897871 4.803980 5.773527 6.213608 3.634224 4.199234 5.060549 3.784264 1.759377 0.000000 7.363896 7.220549 8.262553 3.731398 5.786209 5.692023 6.092261 4.091506 4.590706 5.514449 3.503150 2.142884 4.332385 4.898594 1.095459 4.659537 4.950030 6.098057 5.919902 5.479219 5.673597 2.155199 7.092035 4.296802 3.792225 2.489949 2.423841 4.478901 5.456330 0.000000 5.925657 5.699332 6.602266 2.562840 4.780734 4.253451 4.962864 2.875680 3.100275 4.312585 2.852819 2.165117 2.743883 3.839610 1.093987 2.941683 3.442627 5.181548 4.248910 3.751182 4.109461 2.160758 5.497981 3.866170 3.139992 3.065819 2.511305 3.720515 4.187386 1.746499 0.000000 8.912234 9.011018 8.653202 4.891017 5.591556 6.005778 3.763396 2.803224 5.174263 4.588401 2.881182 3.924865 4.034796 2.192006 5.263492 5.025860 4.816232 1.091405 6.799666 6.306196 6.153335 6.037596 8.265973 2.099199 3.587981 4.277289 3.790836 2.544541 3.060965 5.991677 5.335866 0.000000 9.215592 8.968499 8.572583 4.697461 6.693056 5.323952 4.761150 3.414498 4.814859 5.542052 4.097329 4.983443 4.408015 2.146743 6.148025 4.970741 5.418455 1.093632 6.945935 6.210295 6.603337 7.127137 8.347623 3.613413 4.914877 5.561798 4.575387 2.489506 2.428506 6.811599 5.945885 1.764760 0.000000 7.977905 8.061741 7.394114 4.878554 5.198202 5.367008 3.140339 2.739447 4.725627 4.040977 3.498437 4.796837 3.493742 2.171538 5.817923 4.343813 4.137429 1.092656 5.864049 5.434100 5.304525 6.468086 7.236099 3.143998 3.989922 5.400600 4.774969 3.080921 2.480800 6.694774 5.603518 1.773882 1.774514 0.000000 3.951028 2.505463 3.314294 3.633249 5.993576 2.440475 5.926090 4.601119 2.555375 5.290158 5.764426 6.042994 3.443637 5.062549 5.406586 2.135368 3.837157 6.298338 2.151537 1.081622 3.387609 5.866886 2.719768 6.647573 5.949407 7.100870 6.122197 5.505943 4.409254 6.006880 4.349659 7.089888 6.795929 6.203423 0.000000 2.523451 3.967391 3.308001 5.957076 2.499616 5.987113 3.599803 4.575038 5.299273 2.558747 5.047164 5.875992 3.445916 5.804349 5.387001 3.848499 2.132358 6.462576 2.159040 3.388906 1.082001 4.802473 2.729380 5.848499 4.425678 6.552339 6.612740 6.596367 5.775430 6.366616 4.932727 6.829107 7.404863 5.967772 4.295569 0.000000 5.378436 6.093234 6.556655 4.814291 2.893727 6.173246 3.967583 3.530141 5.013517 3.051110 2.910196 2.896564 3.280559 4.948863 2.191003 4.143907 2.923299 5.829727 4.353949 4.636932 3.518094 1.093572 5.470536 3.849361 2.254115 3.229303 3.899434 5.193812 5.494689 3.079347 2.520039 5.730659 6.840602 5.937103 5.534588 3.832124 0.000000 5.756384 6.177989 7.172288 5.046541 4.532083 6.484317 5.686090 4.723509 5.401843 4.731181 4.170979 3.515909 4.407895 5.996369 2.174753 4.834505 4.288309 7.103340 5.013314 5.158373 4.574318 1.093978 5.906482 5.137584 3.802151 3.781678 4.321921 5.998735 6.455735 2.466542 2.511144 7.039944 8.021620 7.360755 5.816542 4.925991 1.761626 0.000000 6.983697 7.592417 8.264325 5.524505 4.335379 7.252317 5.264820 4.534581 6.056313 4.565706 3.482223 2.816160 4.677173 5.764082 2.179604 5.506085 4.597278 6.596573 6.027831 6.146837 5.278850 1.095207 7.116660 4.198860 3.029034 2.597295 3.790300 5.714923 6.482677 2.537152 3.077168 6.271039 7.545283 6.919206 6.948369 5.577324 1.767514 1.768875 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1655,-1.1929,.5582;4.2154,.968,.8208;4.3632,.1094,-1.1679;-1.4137,2.5966,.8851;-.1373,-3.3632,-.4228;.1728,3.5945,-.1976;-1.2468,-2.2587,-1.9183;-1.9658,.1494,-.5259;-.4035,2.5781,.19;-.4687,-2.3163,-.9722;-2.8234,-.8085,.2014;-3.2042,-.3065,1.602;-.611,.1305,-.3937;-2.6628,1.2338,-1.2382;-2.0462,-.2566,2.6086;.1943,1.2818,-.1513;.1511,-1.0705,-.4977;-3.4333,.7104,-2.4514;2.2436,.0267,-.0949;1.5781,1.2431,-.0447;1.5199,-1.1412,-.317;-1.417,-1.6198,2.9117;3.7349,-.0226,.0341;-3.7212,-.9715,-.3934;-2.34,-1.7773,.2911;-3.9809,-.9834,1.9784;-3.664,.6827,1.5171;-3.3296,1.7623,-.5514;-1.9268,1.951,-1.5964;-2.427,.1777,3.5394;-1.2755,.4327,2.2513;-4.2311,.02,-2.172;-3.8921,1.5582,-2.9679;-2.7605,.2031,-3.147;2.1172,2.1607,.1482;2.018,-2.0972,-.4104;-.9349,-2.0545,2.0317;-.653,-1.5294,3.6895;-2.1712,-2.3315,3.2642; 0.3394897 0.1940789 0.1662862 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= 602 RedAO= T EigKep= 2.24D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.89D-07 NBFU= 598 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= 623 623 623 623 623 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91463811615 -1269.91463811609 0.000000000056 -1269.91463811599 0.000000000099 -1269.91463812 3 1.265329233019e+03 -7.327741022587e+03 2.616906805888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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 2.2908 541.22 0.0384 0.000 87 88 0.69626 87 89 0.11400 -1269.83045169 2 Singlet-A 2.5161 492.77 0.0240 0.000 87 88 -0.11391 87 89 0.69537 3 Singlet-A 3.7712 328.76 0.0274 0.000 79 88 -0.12653 79 89 -0.11492 80 88 0.10181 81 88 -0.12448 82 88 -0.17447 82 89 -0.10398 83 88 0.18183 83 89 0.13124 85 88 -0.22774 85 89 -0.14147 86 88 0.35761 86 89 0.33261 4 Singlet-A 3.7937 326.82 0.0162 0.000 81 88 0.11082 81 89 -0.14041 82 88 0.14359 82 89 -0.19189 84 88 0.17523 84 89 -0.19945 85 88 0.17189 85 89 -0.23519 86 88 0.31963 86 89 -0.31259 5 Singlet-A 4.2491 291.79 0.0015 0.000 76 89 0.12402 78 88 0.10378 81 88 -0.10139 85 88 0.49256 86 89 0.35492 87 91 0.19444 6 Singlet-A 4.3310 286.27 0.0744 0.000 84 88 0.10878 85 89 -0.28156 86 88 -0.25820 87 90 0.51226 87 91 0.10060 7 Singlet-A 4.4084 281.24 0.0014 0.000 81 88 0.10127 85 88 -0.16960 85 89 0.13978 87 91 0.62464 8 Singlet-A 4.4642 277.73 0.1177 0.000 76 88 0.30148 78 89 0.16950 80 89 0.14034 81 89 -0.21853 85 89 0.30013 86 88 0.10047 87 90 0.37729 87 91 -0.14539 9 Singlet-A 4.5781 270.82 0.0280 0.000 75 88 0.10070 76 89 0.35513 78 88 0.25138 79 88 0.10038 80 88 0.19966 81 88 -0.29096 82 88 -0.15152 85 88 -0.11893 86 89 -0.27164 10 Singlet-A 4.6428 267.05 0.1369 0.000 76 88 -0.26891 78 89 -0.15870 80 89 -0.17015 81 89 0.23860 82 89 0.14999 85 89 0.23840 86 88 0.36035 87 90 0.24046 PT14774.100S 2023-02-17T22:41:26.000 -24.72746 -24.72719 -24.72208 -19.18615 -19.18541 -19.18277 -19.18140 -14.57923 -14.57641 -14.35398 -10.44598 -10.27842 -10.25910 -10.25900 -10.22904 -10.22841 -10.22464 -10.20712 -10.20422 -10.16155 -10.15733 -10.15722 -10.14864 -1.33110 -1.26227 -1.25854 -1.24568 -1.23943 -1.08699 -1.08305 -0.98077 -0.91476 -0.85769 -0.83545 -0.79384 -0.76773 -0.74617 -0.73699 -0.72758 -0.69982 -0.65868 -0.65577 -0.62327 -0.61766 -0.60985 -0.60539 -0.60221 -0.57905 -0.57039 -0.56573 -0.55230 -0.55011 -0.54732 -0.53532 -0.52741 -0.50707 -0.49848 -0.49060 -0.48641 -0.47740 -0.45185 -0.45109 -0.44691 -0.44363 -0.43837 -0.42985 -0.42524 -0.41497 -0.41283 -0.40367 -0.38975 -0.38471 -0.38018 -0.37027 -0.35487 -0.35100 -0.35001 -0.34482 -0.34250 -0.34049 -0.33260 -0.32601 -0.32441 -0.32030 -0.30793 -0.29876 -0.23132 -0.11768 -0.11207 -0.04907 -0.03913 0.00499 0.01549 0.02161 0.02263 0.02989 0.03893 0.03977 0.04096 0.04689 0.05188 0.06074 0.06244 0.06553 0.07184 0.07423 0.07817 0.08311 0.08518 0.09034 0.09693 0.09974 0.10168 0.10289 0.10526 0.11152 0.11577 0.11714 0.12045 0.12515 0.12749 0.13247 0.13465 0.13808 0.14227 0.14545 0.14882 0.15396 0.15707 0.15991 0.16408 0.16682 0.16950 0.17100 0.17298 0.17555 0.18217 0.18439 0.19015 0.19238 0.19323 0.19652 0.20206 0.20339 0.20476 0.20681 0.21342 0.21589 0.21987 0.22430 0.22610 0.22740 0.23061 0.23258 0.23354 0.23494 0.23990 0.24421 0.24981 0.25095 0.25301 0.25482 0.25826 0.26168 0.26677 0.27040 0.27707 0.28006 0.28368 0.28902 0.29193 0.29510 0.29918 0.30354 0.30660 0.31389 0.31534 0.31652 0.31921 0.32596 0.33276 0.33387 0.33946 0.34213 0.34542 0.34969 0.35249 0.35364 0.35941 0.36392 0.36642 0.36776 0.37001 0.37829 0.38078 0.38287 0.38617 0.39206 0.39666 0.39994 0.40453 0.40784 0.41750 0.42203 0.42605 0.43200 0.43484 0.43964 0.44385 0.44519 0.45141 0.45998 0.46325 0.46743 0.47417 0.47855 0.48185 0.49600 0.50139 0.50850 0.51146 0.51810 0.52229 0.53057 0.55067 0.55358 0.56474 0.57522 0.57694 0.58311 0.59082 0.59816 0.60618 0.61238 0.62279 0.62295 0.63917 0.64743 0.65113 0.65562 0.66242 0.66794 0.67529 0.67680 0.68181 0.68880 0.69417 0.69875 0.70278 0.71367 0.71925 0.72338 0.72373 0.73579 0.74049 0.74452 0.75112 0.75322 0.76441 0.77029 0.78010 0.78410 0.78610 0.79286 0.80409 0.80901 0.82312 0.83553 0.85058 0.85480 0.86902 0.87824 0.88459 0.89031 0.90276 0.91248 0.92045 0.93056 0.93834 0.94129 0.95358 0.95808 0.96404 0.98013 0.98813 1.00199 1.01726 1.02227 1.03542 1.04249 1.05092 1.05546 1.06984 1.08057 1.08222 1.09446 1.09963 1.10783 1.13724 1.14075 1.15312 1.16427 1.17138 1.18074 1.18696 1.19470 1.20271 1.20499 1.21282 1.22589 1.23088 1.24754 1.25938 1.26329 1.30011 1.31370 1.31889 1.32880 1.35686 1.36049 1.36715 1.37736 1.38397 1.38867 1.40092 1.41972 1.42131 1.42627 1.43150 1.44315 1.44772 1.46236 1.46689 1.48443 1.49373 1.49652 1.49914 1.50968 1.51325 1.51902 1.52704 1.54442 1.54697 1.54913 1.56504 1.56913 1.57273 1.58802 1.59246 1.59687 1.60320 1.60875 1.61653 1.62934 1.63394 1.64153 1.64839 1.66075 1.66682 1.67775 1.68182 1.68633 1.69633 1.70230 1.70856 1.71758 1.72078 1.73245 1.73567 1.74764 1.75803 1.76129 1.77354 1.78227 1.78565 1.80168 1.80630 1.81141 1.81672 1.82112 1.82294 1.83454 1.84601 1.86176 1.86798 1.88155 1.89708 1.90650 1.91520 1.92349 1.93741 1.96272 1.97343 1.98707 1.99398 2.00428 2.02529 2.05239 2.05878 2.07481 2.08131 2.10299 2.10839 2.12497 2.13333 2.13632 2.16087 2.16424 2.17176 2.17415 2.19527 2.20501 2.21492 2.22607 2.24583 2.25920 2.26838 2.30187 2.30365 2.30414 2.32223 2.34949 2.36498 2.36878 2.37590 2.38764 2.41145 2.43826 2.44729 2.45735 2.46674 2.49081 2.50390 2.51018 2.51531 2.53954 2.54701 2.55325 2.56991 2.58477 2.59912 2.60527 2.61632 2.64112 2.64635 2.66463 2.66570 2.67186 2.68547 2.69565 2.70368 2.70915 2.71980 2.74091 2.74931 2.75562 2.75784 2.76823 2.78289 2.78562 2.80507 2.81484 2.81696 2.82552 2.83047 2.83983 2.85047 2.85478 2.85848 2.87008 2.87746 2.88279 2.88883 2.89978 2.91722 2.92403 2.93707 2.93980 2.95956 2.98475 2.99794 3.02598 3.04142 3.04671 3.05968 3.09865 3.12144 3.14156 3.15658 3.16558 3.19424 3.24623 3.26357 3.28719 3.30170 3.31995 3.32753 3.33770 3.35701 3.38951 3.39836 3.44460 3.46330 3.54449 3.54747 3.55589 3.56265 3.61116 3.62094 3.65981 3.70692 3.73382 3.73994 3.74656 3.75592 3.75785 3.76614 3.77157 3.78163 3.79157 3.80644 3.81797 3.82772 3.82940 3.83216 3.85564 3.87792 3.89337 3.90006 3.90516 3.91625 3.92228 3.95346 3.95799 4.07573 4.09512 4.12116 4.12578 4.13645 4.15973 4.19375 4.24349 4.25649 4.37139 4.52148 4.52765 4.65158 4.72081 4.72970 4.81141 4.86296 4.90466 4.92385 5.04559 5.06033 5.06498 5.08149 5.10172 5.11399 5.12046 5.19743 5.22622 5.68764 5.71590 6.23254 6.24201 6.32474 6.34501 6.37113 6.38086 6.39041 6.40184 6.46538 6.72405 6.72926 23.48872 23.61286 23.86239 23.87884 23.89676 23.93706 23.94841 23.97379 23.98595 24.00886 24.03802 24.05810 24.13855 35.37191 35.40133 35.63506 49.87644 49.88554 49.97022 49.97555 66.74781 66.75610 66.80959 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.121904 -0.124071 -0.080774 -0.048008 0.001639 -0.040609 0.038493 0.391218 -0.215291 -0.435351 -0.381795 -0.315579 0.340084 -0.178679 -0.176939 0.031046 0.084630 -0.551439 -1.121041 -0.327941 -0.313690 -0.608475 1.380951 0.182211 0.220417 0.163554 0.159500 0.190014 0.209919 0.148859 0.141159 0.160101 0.166847 0.161921 0.210555 0.211267 0.147873 0.149837 0.149491 -0.00000 -3.1407 -0.0689 0.1795 3.1466 -133.9139 -163.4038 -137.7061 -1.2814 0.2770 -7.6760 11.0940 -18.3959 7.3019 -1.2814 0.2770 -7.6760 -51.4534 -13.3144 2.3278 39.2910 0.0698 -5.5788 15.4596 12.3975 2.3925 25.5545 -4890.9259 -2823.4378 -1580.3224 1.4727 38.1918 -15.5469 -24.9089 7.7285 -0.2858 -1165.3925 -1063.0687 -677.6533 -27.2568 0.8309 -28.2900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-17T00:00:00.000 0 Electronic spectrum benefin CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9146381 RMSD=7.117e-10 PG=C01 [X(C13H16F3N3O4)] 0 3.7681704383 -0.9552347736 1.7356693772 0 3.8402347777 1.1997387688 1.4322769837 0 4.3829057215 -0.1457859704 -0.1829986185 0 -1.6049673626 2.668234746 -0.1603750481 0 -0.2979120998 -3.3976648679 0.4364050471 0 0.2142084263 3.3817828188 -1.0913188256 0 -1.015748352 -2.7465987665 -1.4996279553 0 -1.9290633945 -0.0739471961 -0.9725625289 0 -0.4696892765 2.4900675014 -0.5885911172 0 -0.4635153097 -2.5381190287 -0.42470921 0 -2.9587113722 -0.8263657428 -0.2270099872 0 -3.6146412207 0.0162604883 0.8768385561 0 -0.6366587871 -0.0288385121 -0.5472437144 0 -2.4146978447 0.7713204633 -2.0765010449 0 -2.7009070073 0.3522936029 2.0637149903 0 0.1392436612 1.1627190746 -0.4422998413 0 0.0847438119 -1.1987324923 -0.1665581958 0 -2.9232979449 -0.0674109029 -3.2501237562 0 2.0797472684 0.0099361583 0.3845404778 0 1.4648318781 1.1826464386 -0.0295950242 0 1.3784613928 -1.1905407315 0.3208593047 0 -2.2032758012 -0.870451867 2.8404564466 0 3.5049958647 0.0278201969 0.8445823885 0 -3.7118937322 -1.1583019879 -0.9403395332 0 -2.5425258104 -1.72746973 0.2146593073 0 -4.478998007 -0.5550973572 1.2369405274 0 -4.0081887972 0.9387760703 0.4395512067 0 -3.1941892015 1.4467218271 -1.7135100195 0 -1.5925105925 1.3853112762 -2.4389484863 0 -3.2576775767 1.0066938892 2.7432714031 0 -1.846069475 0.9403861039 1.7170048355 0 -3.7877016177 -0.6775435796 -2.9823391952 0 -3.2276543473 0.6058115791 -4.0564544284 0 -2.1352410222 -0.7245716344 -3.6256265254 0 1.9830896225 2.130069479 0.0312625838 0 1.8490662791 -2.1268717287 0.5901946831 0 -1.5586115253 -1.5098757218 2.2309928184 0 -1.6228244914 -0.5636076911 3.7155060362 0 -3.0416979241 -1.4810850172 3.1921024699 Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7682,-.9552,1.7357;3.8402,1.1997,1.4323;4.3829,-.1458,-.183;-1.605,2.6682,-.1604;-.2979,-3.3977,.4364;.2142,3.3818,-1.0913;-1.0157,-2.7466,-1.4996;-1.9291,-.0739,-.9726;-.4697,2.4901,-.5886;-.4635,-2.5381,-.4247;-2.9587,-.8264,-.227;-3.6146,.0163,.8768;-.6367,-.0288,-.5472;-2.4147,.7713,-2.0765;-2.7009,.3523,2.0637;.1392,1.1627,-.4423;.0847,-1.1987,-.1666;-2.9233,-.0674,-3.2501;2.0797,.0099,.3845;1.4648,1.1826,-.0296;1.3785,-1.1905,.3209;-2.2033,-.8705,2.8405;3.505,.0278,.8446;-3.7119,-1.1583,-.9403;-2.5425,-1.7275,.2147;-4.479,-.5551,1.2369;-4.0082,.9388,.4396;-3.1942,1.4467,-1.7135;-1.5925,1.3853,-2.4389;-3.2577,1.0067,2.7433;-1.8461,.9404,1.717;-3.7877,-.6775,-2.9823;-3.2277,.6058,-4.0565;-2.1352,-.7246,-3.6256;1.9831,2.1301,.0313;1.8491,-2.1269,.5902;-1.5586,-1.5099,2.231;-1.6228,-.5636,3.7155;-3.0417,-1.4811,3.1921; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benefin CONF41 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1041 A 1041 1510 1179 87 87 2175.6204924998 39 39 39 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 -0.0501572660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.177418 0.000000 2.171265 2.171185 0.000000 6.752416 5.860311 6.616181 0.000000 4.917985 6.265153 5.733100 6.233753 0.000000 6.279509 4.927263 5.535957 2.164534 6.968294 0.000000 6.046653 6.910153 6.135406 5.609028 2.165040 6.263910 0.000000 6.369432 6.378897 6.361566 2.878237 3.961432 4.068143 2.873153 0.000000 5.935634 4.931967 5.537139 1.226364 5.978755 1.231100 5.343299 2.975127 0.000000 5.007986 5.995185 5.410127 5.336563 1.227909 5.995741 1.226326 2.918924 5.030860 0.000000 7.008542 7.285877 7.373226 3.748239 3.759196 5.340689 3.013628 1.477213 4.162295 3.032357 0.000000 7.495819 7.568640 8.069094 3.485336 4.780121 5.464474 4.476073 2.503916 4.261212 4.260103 1.535820 0.000000 5.047021 5.046829 5.034121 2.891625 3.525806 3.557011 2.904645 1.361338 2.524772 2.518230 2.475990 3.301276 0.000000 7.466023 7.184654 7.115747 2.815224 5.308099 3.833568 3.829569 1.472752 2.991826 4.181856 2.503831 3.276003 2.477964 0.000000 6.608041 6.625965 7.448235 3.392822 4.741805 5.256419 5.014011 3.161709 4.072240 4.421839 2.589039 1.535091 3.350147 4.171197 0.000000 4.732694 4.148824 4.448381 2.321278 4.664797 2.313242 4.211261 2.467472 1.467670 3.749644 3.687836 4.140790 1.425780 3.057192 3.873417 0.000000 4.152757 4.734200 4.425287 4.220023 2.311989 4.674726 2.320355 2.443400 3.754032 1.470097 3.066746 4.031170 1.426182 3.711630 3.890970 2.378121 0.000000 8.391788 8.323216 7.924267 4.332240 5.619051 5.138222 3.725725 2.485122 4.432228 4.487527 3.117127 4.185305 3.540589 1.529554 5.335025 4.333158 4.453828 0.000000 2.368096 2.369113 2.377160 4.576091 4.155442 4.126469 4.553094 4.233123 3.687501 3.689940 5.143876 5.715633 2.872035 5.180393 5.078532 2.403774 2.396795 6.184434 0.000000 3.604450 2.789247 3.209894 3.412879 4.929876 2.743632 4.873730 3.739885 2.400875 4.209363 4.862390 5.289908 2.480306 4.405651 4.735484 1.388491 2.755788 5.584813 1.387400 0.000000 2.787071 3.606801 3.220570 4.901284 2.773982 4.925025 3.386404 3.722827 4.217776 2.400983 4.386781 5.166871 2.482713 4.897376 4.696715 2.766930 1.382515 5.702497 1.391762 2.400478 0.000000 6.073377 6.541611 7.283145 4.678169 3.974504 6.275714 4.875088 3.904962 5.104584 4.058225 3.159427 2.575656 3.826110 5.188120 1.531689 4.516378 3.792748 6.185343 5.015067 5.089933 4.390862 0.000000 1.352662 1.353205 1.362640 5.838960 5.134459 5.081935 5.799125 5.730739 4.890273 4.893284 6.607379 7.119720 4.369633 6.642913 6.332835 3.777876 3.771599 7.622247 1.497762 2.502015 2.506160 6.113491 0.000000 7.946925 8.259801 8.192956 4.437327 4.308763 6.004119 3.178788 2.086947 4.893487 3.566754 1.089176 2.165916 3.299588 2.587861 3.511173 4.523985 3.874897 2.673393 6.055014 5.753954 5.244366 4.080834 7.528368 0.000000 6.537179 7.126765 7.114876 4.510198 2.806602 5.950599 2.511664 2.126022 4.767545 2.321256 1.086403 2.151397 2.664240 3.392596 2.787384 3.997083 2.706924 3.860765 4.940936 4.958563 3.959004 2.782873 6.328536 1.739366 0.000000 8.271918 8.504542 8.984270 4.538988 5.118840 6.553320 4.928041 3.408163 5.355385 4.776773 2.127912 1.096921 4.268938 4.123059 2.160676 5.205660 4.817864 4.774074 6.637996 6.320837 5.962619 2.801718 8.014855 2.385970 2.483836 0.000000 8.107957 7.915261 8.483767 3.020995 5.707091 5.112776 5.128070 2.709693 3.998070 5.039886 2.159035 1.094137 3.643797 2.982914 2.165838 4.246058 4.657082 3.975312 6.158631 5.498502 5.793451 3.506474 7.579039 2.527771 3.050838 1.757597 0.000000 8.132692 7.709740 7.892459 2.535734 6.039755 3.968470 4.730252 2.112340 3.126805 4.999654 2.726180 2.988797 3.174652 1.093406 3.963399 3.578884 4.488083 2.174204 5.854962 4.961026 5.657115 5.204788 7.310007 2.766218 3.770676 3.789878 2.357176 0.000000 7.186271 6.673496 6.568041 2.614946 5.728918 3.011019 4.276407 2.095946 2.430028 4.552482 3.413311 4.117980 2.547944 1.088276 4.750752 2.652381 3.828083 2.130587 4.832104 3.897871 4.803980 5.773527 6.213608 3.634224 4.199234 5.060549 3.784264 1.759377 0.000000 7.363896 7.220549 8.262553 3.731398 5.786209 5.692023 6.092261 4.091506 4.590706 5.514449 3.503150 2.142884 4.332385 4.898594 1.095459 4.659537 4.950030 6.098057 5.919902 5.479219 5.673597 2.155199 7.092035 4.296802 3.792225 2.489949 2.423841 4.478901 5.456330 0.000000 5.925657 5.699332 6.602266 2.562840 4.780734 4.253451 4.962864 2.875680 3.100275 4.312585 2.852819 2.165117 2.743883 3.839610 1.093987 2.941683 3.442627 5.181548 4.248910 3.751182 4.109461 2.160758 5.497981 3.866170 3.139992 3.065819 2.511305 3.720515 4.187386 1.746499 0.000000 8.912234 9.011018 8.653202 4.891017 5.591556 6.005778 3.763396 2.803224 5.174263 4.588401 2.881182 3.924865 4.034796 2.192006 5.263492 5.025860 4.816232 1.091405 6.799666 6.306196 6.153335 6.037596 8.265973 2.099199 3.587981 4.277289 3.790836 2.544541 3.060965 5.991677 5.335866 0.000000 9.215592 8.968499 8.572583 4.697461 6.693056 5.323952 4.761150 3.414498 4.814859 5.542052 4.097329 4.983443 4.408015 2.146743 6.148025 4.970741 5.418455 1.093632 6.945935 6.210295 6.603337 7.127137 8.347623 3.613413 4.914877 5.561798 4.575387 2.489506 2.428506 6.811599 5.945885 1.764760 0.000000 7.977905 8.061741 7.394114 4.878554 5.198202 5.367008 3.140339 2.739447 4.725627 4.040977 3.498437 4.796837 3.493742 2.171538 5.817923 4.343813 4.137429 1.092656 5.864049 5.434100 5.304525 6.468086 7.236099 3.143998 3.989922 5.400600 4.774969 3.080921 2.480800 6.694774 5.603518 1.773882 1.774514 0.000000 3.951028 2.505463 3.314294 3.633249 5.993576 2.440475 5.926090 4.601119 2.555375 5.290158 5.764426 6.042994 3.443637 5.062549 5.406586 2.135368 3.837157 6.298338 2.151537 1.081622 3.387609 5.866886 2.719768 6.647573 5.949407 7.100870 6.122197 5.505943 4.409254 6.006880 4.349659 7.089888 6.795929 6.203423 0.000000 2.523451 3.967391 3.308001 5.957076 2.499616 5.987113 3.599803 4.575038 5.299273 2.558747 5.047164 5.875992 3.445916 5.804349 5.387001 3.848499 2.132358 6.462576 2.159040 3.388906 1.082001 4.802473 2.729380 5.848499 4.425678 6.552339 6.612740 6.596367 5.775430 6.366616 4.932727 6.829107 7.404863 5.967772 4.295569 0.000000 5.378436 6.093234 6.556655 4.814291 2.893727 6.173246 3.967583 3.530141 5.013517 3.051110 2.910196 2.896564 3.280559 4.948863 2.191003 4.143907 2.923299 5.829727 4.353949 4.636932 3.518094 1.093572 5.470536 3.849361 2.254115 3.229303 3.899434 5.193812 5.494689 3.079347 2.520039 5.730659 6.840602 5.937103 5.534588 3.832124 0.000000 5.756384 6.177989 7.172288 5.046541 4.532083 6.484317 5.686090 4.723509 5.401843 4.731181 4.170979 3.515909 4.407895 5.996369 2.174753 4.834505 4.288309 7.103340 5.013314 5.158373 4.574318 1.093978 5.906482 5.137584 3.802151 3.781678 4.321921 5.998735 6.455735 2.466542 2.511144 7.039944 8.021620 7.360755 5.816542 4.925991 1.761626 0.000000 6.983697 7.592417 8.264325 5.524505 4.335379 7.252317 5.264820 4.534581 6.056313 4.565706 3.482223 2.816160 4.677173 5.764082 2.179604 5.506085 4.597278 6.596573 6.027831 6.146837 5.278850 1.095207 7.116660 4.198860 3.029034 2.597295 3.790300 5.714923 6.482677 2.537152 3.077168 6.271039 7.545283 6.919206 6.948369 5.577324 1.767514 1.768875 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1655,-1.1929,.5582;4.2154,.968,.8208;4.3632,.1094,-1.1679;-1.4137,2.5966,.8851;-.1373,-3.3632,-.4228;.1728,3.5945,-.1976;-1.2468,-2.2587,-1.9183;-1.9658,.1494,-.5259;-.4035,2.5781,.19;-.4687,-2.3163,-.9722;-2.8234,-.8085,.2014;-3.2042,-.3065,1.602;-.611,.1305,-.3937;-2.6628,1.2338,-1.2382;-2.0462,-.2566,2.6086;.1943,1.2818,-.1513;.1511,-1.0705,-.4977;-3.4333,.7104,-2.4514;2.2436,.0267,-.0949;1.5781,1.2431,-.0447;1.5199,-1.1412,-.317;-1.417,-1.6198,2.9117;3.7349,-.0226,.0341;-3.7212,-.9715,-.3934;-2.34,-1.7773,.2911;-3.9809,-.9834,1.9784;-3.664,.6827,1.5171;-3.3296,1.7623,-.5514;-1.9268,1.951,-1.5964;-2.427,.1777,3.5394;-1.2755,.4327,2.2513;-4.2311,.02,-2.172;-3.8921,1.5582,-2.9679;-2.7605,.2031,-3.147;2.1172,2.1607,.1482;2.018,-2.0972,-.4104;-.9349,-2.0545,2.0317;-.653,-1.5294,3.6895;-2.1712,-2.3315,3.2642; 0.3394897 0.1940789 0.1662862 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= 1041 RedAO= T EigKep= 1.67D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.45D-07 NBFU= 1036 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= 1168 1168 1168 1168 1168 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91865415209 -1269.95758028652 -0.038926134434 -1269.99649385387 -0.038913567349 -1269.99724373974 -0.000749885874 -1269.99732045613 -0.000076716384 -1269.99732450882 -0.000004052693 -1269.99732535483 -0.000000846009 -1269.99732537401 -0.000000019180 -1269.99732540650 -0.000000032494 -1269.99732540675 -0.000000000250 -1269.99732540664 0.000000000114 -1269.99732540676 -0.000000000115 -1269.99732541 12 1.264893488953e+03 -7.327990110767e+03 2.617508950844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321820612 LenY= 11320429392 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. PT16478.500S 2023-02-17T23:15:49.000 -24.72510 -24.72483 -24.71992 -19.18425 -19.18356 -19.18084 -19.17960 -14.57621 -14.57342 -14.35197 -10.44058 -10.27508 -10.25601 -10.25588 -10.22609 -10.22544 -10.22127 -10.20514 -10.20217 -10.16022 -10.15611 -10.15588 -10.14750 -1.32484 -1.25599 -1.25230 -1.24075 -1.23478 -1.08146 -1.07757 -0.97736 -0.91115 -0.85377 -0.83181 -0.79274 -0.76548 -0.74313 -0.73461 -0.72437 -0.69763 -0.65687 -0.65299 -0.62079 -0.61497 -0.60607 -0.60248 -0.59955 -0.57701 -0.56746 -0.56327 -0.54990 -0.54770 -0.54438 -0.53290 -0.52546 -0.50404 -0.49711 -0.48828 -0.48406 -0.47502 -0.45060 -0.44954 -0.44510 -0.44258 -0.43701 -0.42834 -0.42321 -0.41353 -0.40987 -0.40232 -0.38903 -0.38410 -0.37939 -0.36954 -0.35407 -0.34889 -0.34884 -0.34331 -0.34110 -0.33902 -0.33143 -0.32524 -0.32379 -0.31972 -0.30644 -0.29726 -0.23001 -0.11518 -0.10934 -0.04717 -0.03714 0.00373 0.01434 0.02023 0.02112 0.02915 0.03746 0.03856 0.03969 0.04544 0.05022 0.05957 0.06133 0.06417 0.07188 0.07424 0.07667 0.08064 0.08372 0.08882 0.09481 0.09859 0.09995 0.10174 0.10347 0.10914 0.11332 0.11554 0.11951 0.12217 0.12477 0.13002 0.13204 0.13570 0.13950 0.14242 0.14664 0.15046 0.15461 0.15588 0.16127 0.16470 0.16667 0.16858 0.16937 0.17372 0.17723 0.18085 0.18623 0.18842 0.19022 0.19364 0.19675 0.19825 0.20100 0.20141 0.20882 0.21101 0.21481 0.21762 0.22044 0.22117 0.22429 0.22810 0.22949 0.22986 0.23329 0.23818 0.24330 0.24352 0.24684 0.24938 0.25155 0.25461 0.25749 0.26520 0.26964 0.27003 0.27449 0.28045 0.28303 0.28495 0.28905 0.29321 0.29645 0.30288 0.30380 0.30819 0.30939 0.31390 0.31827 0.32216 0.32654 0.32801 0.33325 0.33508 0.33728 0.34132 0.34253 0.34679 0.34757 0.35202 0.35468 0.35768 0.36100 0.36257 0.36802 0.37110 0.37282 0.37484 0.37995 0.38532 0.38645 0.38940 0.39406 0.39748 0.40065 0.40619 0.41192 0.41377 0.41824 0.42209 0.42362 0.42958 0.43294 0.43900 0.44133 0.44288 0.44653 0.44766 0.45242 0.45573 0.45960 0.46080 0.46764 0.46996 0.47514 0.48189 0.49026 0.49573 0.49776 0.50011 0.50650 0.51174 0.51469 0.52367 0.52660 0.52953 0.53487 0.54018 0.54765 0.55100 0.55258 0.55829 0.56589 0.56812 0.57238 0.57918 0.58554 0.58731 0.59047 0.59542 0.60072 0.60878 0.61365 0.61540 0.62156 0.62397 0.62914 0.63390 0.63562 0.64310 0.64835 0.64972 0.65628 0.66437 0.66492 0.67072 0.67633 0.68360 0.68559 0.68943 0.69083 0.69529 0.69920 0.70586 0.70800 0.71633 0.72149 0.72631 0.72883 0.73224 0.73840 0.74481 0.74941 0.74993 0.75257 0.76238 0.76333 0.76833 0.77885 0.78347 0.78506 0.78875 0.79319 0.80441 0.81095 0.81620 0.81996 0.82556 0.83601 0.84035 0.84174 0.84752 0.85145 0.86104 0.86640 0.86973 0.87861 0.88659 0.89435 0.90097 0.90763 0.91245 0.92135 0.92901 0.93129 0.93905 0.95641 0.96198 0.97036 0.97194 0.97803 0.98193 0.98428 1.00239 1.00845 1.01068 1.02203 1.02789 1.03045 1.03962 1.04334 1.04982 1.05356 1.06077 1.06436 1.06650 1.07077 1.07371 1.07900 1.08639 1.09114 1.09745 1.10172 1.10587 1.11850 1.12125 1.12309 1.12566 1.13080 1.13494 1.13892 1.14381 1.15490 1.15698 1.15816 1.16276 1.16847 1.17432 1.18007 1.18576 1.18997 1.19292 1.20127 1.20438 1.20790 1.20950 1.21211 1.21834 1.22121 1.22495 1.23161 1.23563 1.23961 1.24744 1.24985 1.25476 1.25945 1.26471 1.26859 1.27507 1.28335 1.28479 1.29017 1.29291 1.29903 1.30040 1.30314 1.31418 1.32219 1.32580 1.32860 1.33116 1.33585 1.34001 1.34278 1.34979 1.35209 1.35820 1.36421 1.36841 1.36950 1.38231 1.38794 1.39103 1.39602 1.39809 1.40360 1.40844 1.40987 1.41452 1.41687 1.42601 1.42814 1.42964 1.44046 1.44208 1.44646 1.45050 1.45589 1.46760 1.47095 1.47450 1.48035 1.48349 1.48923 1.49595 1.49812 1.50304 1.50809 1.51451 1.52060 1.52447 1.53253 1.53412 1.54172 1.54629 1.54929 1.56176 1.56817 1.56950 1.57832 1.58622 1.59389 1.60815 1.61080 1.61775 1.62281 1.62843 1.63099 1.63710 1.64635 1.65381 1.65902 1.67049 1.67495 1.68506 1.68682 1.68856 1.69697 1.70382 1.71297 1.71985 1.73220 1.74141 1.75045 1.75365 1.75955 1.77547 1.77647 1.79217 1.79466 1.80214 1.80821 1.81592 1.81916 1.82040 1.83693 1.84855 1.85286 1.86981 1.87328 1.89574 1.90203 1.90651 1.91654 1.92306 1.93175 1.93814 1.95345 1.95851 1.97126 1.98038 1.98862 1.99489 2.01003 2.01670 2.02070 2.03374 2.04061 2.04210 2.06100 2.07218 2.07901 2.08477 2.09039 2.10495 2.11630 2.13011 2.13462 2.15416 2.17142 2.17307 2.17670 2.18569 2.18999 2.20014 2.21491 2.22024 2.23646 2.24203 2.25296 2.26166 2.27471 2.27585 2.28778 2.30338 2.31356 2.33272 2.33398 2.34347 2.35777 2.37172 2.38183 2.38375 2.38708 2.40166 2.41983 2.42693 2.44668 2.45795 2.47464 2.48063 2.48885 2.50351 2.51525 2.53643 2.57306 2.57601 2.58601 2.59345 2.61239 2.62441 2.63910 2.64726 2.65507 2.67708 2.68372 2.70026 2.70721 2.72091 2.72636 2.74003 2.74966 2.76497 2.76716 2.77641 2.80642 2.81114 2.82233 2.83255 2.84546 2.86997 2.88475 2.89521 2.90019 2.90734 2.91489 2.92913 2.93151 2.93968 2.95219 2.95513 2.96631 2.97853 2.98329 2.98967 2.99477 2.99755 3.00257 3.01913 3.02505 3.04360 3.04642 3.05625 3.06681 3.08080 3.08908 3.10127 3.10475 3.10927 3.12621 3.13306 3.13536 3.15080 3.15780 3.16178 3.18343 3.19019 3.19442 3.20101 3.20506 3.21273 3.21511 3.22314 3.22764 3.23727 3.24881 3.25287 3.25834 3.26665 3.26966 3.27626 3.28832 3.29267 3.30242 3.31309 3.31680 3.32329 3.34086 3.34326 3.35678 3.36076 3.36910 3.37941 3.38421 3.38929 3.39980 3.40408 3.41909 3.42308 3.43488 3.43730 3.44561 3.45318 3.46337 3.46750 3.47724 3.48974 3.49969 3.50840 3.51634 3.52931 3.54046 3.54928 3.56063 3.56489 3.57178 3.57736 3.58459 3.59186 3.60694 3.62031 3.62149 3.63696 3.64896 3.65706 3.66100 3.66932 3.67690 3.67959 3.69574 3.70401 3.71374 3.73116 3.74522 3.75560 3.77003 3.77279 3.79304 3.79946 3.82158 3.84022 3.85660 3.86893 3.87536 3.88937 3.89779 3.90378 3.90996 3.92416 3.94042 3.95121 3.96108 3.96657 3.98558 3.99663 4.00445 4.00536 4.02450 4.03206 4.05361 4.06540 4.07089 4.08172 4.09034 4.09981 4.12248 4.13879 4.14641 4.16140 4.16742 4.18372 4.20722 4.21529 4.22421 4.24156 4.24312 4.26031 4.27354 4.28647 4.29719 4.30229 4.31284 4.32812 4.33054 4.34379 4.34905 4.35550 4.37285 4.38366 4.38529 4.40116 4.41049 4.43172 4.43537 4.45168 4.46098 4.46388 4.47185 4.48115 4.49593 4.50201 4.50780 4.51870 4.52257 4.53154 4.55822 4.56836 4.57443 4.58195 4.59660 4.61499 4.62833 4.63728 4.63815 4.64923 4.65702 4.66022 4.67089 4.67629 4.68634 4.69846 4.70571 4.70732 4.71290 4.71626 4.72648 4.73358 4.73862 4.74549 4.75678 4.76327 4.76612 4.78239 4.78662 4.79865 4.80529 4.81158 4.83294 4.83938 4.84772 4.86869 4.87655 4.90631 4.91392 4.92240 4.92516 4.94379 4.95405 4.96221 4.97784 4.98290 4.98793 5.01107 5.02494 5.04115 5.04408 5.05924 5.07653 5.08424 5.08812 5.10837 5.11448 5.14351 5.15191 5.15998 5.16409 5.18525 5.19559 5.25956 5.28841 5.30050 5.31380 5.34066 5.37122 5.38728 5.41525 5.43914 5.45061 5.47375 5.47894 5.49917 5.52293 5.52697 5.55124 5.56110 5.58893 5.60769 5.61833 5.62305 5.64383 5.64932 5.66333 5.69085 5.71517 5.74802 5.75835 5.78713 5.80411 5.80912 5.81547 5.81923 5.83565 5.86356 5.88658 5.89792 5.90797 5.93038 5.94743 6.00515 6.03822 6.22017 6.23076 6.24073 6.32181 6.36109 6.38349 6.40285 6.42723 6.46383 6.47521 6.48707 6.51747 6.52101 6.53076 6.55426 6.58357 6.58872 6.59686 6.60690 6.62510 6.62675 6.67231 6.67693 6.71772 6.73067 6.73702 6.78354 6.82837 6.83158 6.84592 6.89402 6.92000 7.02712 7.04785 7.06327 7.09948 7.11296 7.14094 7.18028 7.18654 7.20682 7.23469 7.23696 7.24840 7.27547 7.27952 7.29247 7.31194 7.33491 7.33713 7.34254 7.36239 7.37709 7.39760 7.41848 7.43236 7.45041 7.46793 7.48449 7.49925 7.53538 7.54297 7.55110 7.56390 7.58692 7.61040 7.64233 7.66127 7.66997 7.68766 7.70647 7.73536 7.76247 7.77806 7.79015 7.81241 7.84388 7.84923 7.86227 7.92217 7.95709 7.96465 7.98070 7.98896 7.99273 8.01889 8.02797 8.04532 8.09854 8.10406 8.13152 8.15591 8.22075 8.26827 8.28470 8.31520 8.31793 8.34100 8.36640 8.40096 8.43386 8.45115 8.47164 8.51921 8.60523 8.66899 8.97618 9.09388 9.12472 9.31449 10.34651 10.34790 10.43333 10.44414 10.63433 10.73199 10.76774 10.78916 10.98081 11.16169 11.19946 11.21060 11.21997 11.33133 11.39399 14.31682 14.32116 14.33290 14.34244 14.36012 14.37469 14.38105 14.41558 14.58229 14.59007 14.59601 14.60192 14.66964 14.67252 14.85907 14.86660 14.99031 15.00486 15.43493 15.44826 19.28480 19.29414 19.31371 19.34522 19.34610 19.35322 19.36684 19.36958 19.39754 19.44875 19.45408 19.45666 19.61757 19.84238 19.85595 24.27091 24.29392 24.32154 24.40151 24.43605 24.50569 24.51033 24.54295 24.88278 25.02931 25.29069 25.41974 25.74870 36.13184 36.13886 36.17297 50.33501 50.34612 50.50445 50.51222 66.96015 67.03011 67.04753 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.518468 -0.518430 -0.458162 -0.429931 -0.458407 -0.456660 -0.409461 0.304317 -0.026584 -0.000343 -0.378979 -0.306560 0.220763 -0.091165 -0.193367 0.439154 0.527762 -0.408563 0.133987 -0.386182 -0.318298 -0.649158 1.668891 0.164860 0.197884 0.151009 0.144901 0.145999 0.207361 0.127748 0.207589 0.162585 0.153670 0.169731 0.180867 0.180713 0.220574 0.146835 0.151521 -0.00000 -3.0816 -0.0572 0.1816 3.0875 -133.0440 -162.3492 -136.9050 -1.2407 0.2216 -7.6171 11.0554 -18.2499 7.1944 -1.2407 0.2216 -7.6171 -47.3778 -12.9699 1.7288 40.1510 0.2425 -5.4336 16.1438 12.2920 2.5265 24.6731 -4866.9825 -2800.5137 -1576.3765 1.4071 36.3576 -14.6597 -25.7558 7.0159 1.5141 -1159.2124 -1056.4977 -675.4631 -25.5656 1.0768 -26.9966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-17T00:00:00.000 0 Single Point benefin CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9973254 RMSD=6.296e-09 Dipole=-1.1991085,-0.0288326,-0.1918946 Quadrupole=8.0095924,-15.1589932,7.1494008,-0.3183737,0.6480057,-0.1772631 PG=C01 [X(C13H16F3N3O4)] 0 3.7681704383 -0.9552347736 1.7356693772 0 3.8402347777 1.1997387688 1.4322769837 0 4.3829057215 -0.1457859704 -0.1829986185 0 -1.6049673626 2.668234746 -0.1603750481 0 -0.2979120998 -3.3976648679 0.4364050471 0 0.2142084263 3.3817828188 -1.0913188256 0 -1.015748352 -2.7465987665 -1.4996279553 0 -1.9290633945 -0.0739471961 -0.9725625289 0 -0.4696892765 2.4900675014 -0.5885911172 0 -0.4635153097 -2.5381190287 -0.42470921 0 -2.9587113722 -0.8263657428 -0.2270099872 0 -3.6146412207 0.0162604883 0.8768385561 0 -0.6366587871 -0.0288385121 -0.5472437144 0 -2.4146978447 0.7713204633 -2.0765010449 0 -2.7009070073 0.3522936029 2.0637149903 0 0.1392436612 1.1627190746 -0.4422998413 0 0.0847438119 -1.1987324923 -0.1665581958 0 -2.9232979449 -0.0674109029 -3.2501237562 0 2.0797472684 0.0099361583 0.3845404778 0 1.4648318781 1.1826464386 -0.0295950242 0 1.3784613928 -1.1905407315 0.3208593047 0 -2.2032758012 -0.870451867 2.8404564466 0 3.5049958647 0.0278201969 0.8445823885 0 -3.7118937322 -1.1583019879 -0.9403395332 0 -2.5425258104 -1.72746973 0.2146593073 0 -4.478998007 -0.5550973572 1.2369405274 0 -4.0081887972 0.9387760703 0.4395512067 0 -3.1941892015 1.4467218271 -1.7135100195 0 -1.5925105925 1.3853112762 -2.4389484863 0 -3.2576775767 1.0066938892 2.7432714031 0 -1.846069475 0.9403861039 1.7170048355 0 -3.7877016177 -0.6775435796 -2.9823391952 0 -3.2276543473 0.6058115791 -4.0564544284 0 -2.1352410222 -0.7245716344 -3.6256265254 0 1.9830896225 2.130069479 0.0312625838 0 1.8490662791 -2.1268717287 0.5901946831 0 -1.5586115253 -1.5098757218 2.2309928184 0 -1.6228244914 -0.5636076911 3.7155060362 0 -3.0416979241 -1.4810850172 3.1921024699