Gaussian 16 GINC-ESTREMERA APULGAR Optimization tetflupyrolimet CONF10 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 98 98 690 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H16F4N2O2)] C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 364.20911279999973 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1328,.4079,2.8834;-3.0461,-1.4273,3.1351;-1.9832,.4163,2.8176;3.8963,2.206,.7145;2.0425,1.5488,-2.8598;1.6344,-1.3975,-1.0326;.0508,.9362,-3.8136;1.8827,.4653,.2391;-.8815,-.3397,-2.0964;.2708,.4979,-1.5496;-1.2234,.3869,-3.4035;.9225,1.0605,-2.8084;-2.068,-.542,-1.1944;1.3144,-.2548,-.7532;.221,1.5117,-5.1236;-2.0116,-.2988,.1732;-3.261,-1.0165,-1.7363;-3.1266,-.5137,.9733;-4.3722,-1.232,-.9372;-4.3132,-.9814,.4237;2.9903,.0619,1.0009;-3.0655,-.2747,2.4478;4.0102,.9766,1.2406;3.112,-1.2084,1.5561;5.1184,.6703,1.9998;4.2295,-1.5397,2.3086;5.2305,-.6058,2.533;-.4866,-1.3242,-2.3658;-.1072,1.3591,-.9848;-1.6103,-.2864,-4.1679;-1.9594,1.1816,-3.247;-.0306,.779,-5.8894;1.2534,1.8187,-5.2663;-.4239,2.3819,-5.255;-3.3289,-1.223,-2.7973;1.5933,1.4297,.3243;-5.2904,-1.5962,-1.3775;-5.1874,-1.1522,1.0386;2.3259,-1.9361,1.4182;5.8843,1.4175,2.1615;4.3086,-2.5322,2.7305;6.097,-.8631,3.1266;-1.0948,.0619,.6191; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082851/Gau-18175.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082851/" chk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/wat #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 tetflupyrolimet CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3397 1.3421 1.3363 1.3421 1.2228 1.2191 1.4468 1.3363 1.4409 1.3514 1.4036 1.0105 1.5259 1.5341 1.5041 1.0944 1.5251 1.5132 1.0971 1.0897 1.0944 1.3902 1.3935 1.0894 1.0864 1.0911 1.3892 1.0814 1.3855 1.083 1.3888 1.495 1.3851 1.0815 1.0823 1.3907 1.3917 1.3778 1.3873 1.0801 1.3876 1.0821 1.3873 1.0814 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.364 120.8893 124.7232 125.2569 116.7455 117.0386 102.335 117.0406 108.0298 113.5107 107.2621 108.1345 103.2631 115.8742 110.8035 108.8545 106.4156 110.9243 103.0091 110.3958 110.9259 112.5895 111.8352 108.0679 127.0832 124.9862 107.9257 122.3026 119.2018 118.4815 123.8725 121.78 114.2949 110.0683 110.1506 110.989 108.495 108.3755 108.6989 120.4606 119.8973 119.642 121.0145 119.9704 119.0152 120.6641 120.6991 118.6237 120.2916 119.9012 119.8072 119.0852 121.2259 119.689 118.8934 123.2241 117.8705 106.4134 106.9668 111.6893 106.8981 111.6162 112.8746 118.2142 119.1977 122.5866 120.3169 120.026 119.6469 118.7617 119.8779 121.3578 120.5468 119.3177 120.1314 119.9079 119.6349 120.4561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -21.626 -142.0581 98.178 169.4183 48.9862 -70.7777 -176.4264 2.7895 -7.9643 171.2516 -57.2809 -176.8717 62.6943 135.0739 15.4831 -104.9509 6.2594 -171.1392 174.6794 -2.7193 135.1049 -46.1858 -33.2846 145.4247 -28.9782 -147.8818 84.6095 -153.7339 87.3624 -40.1462 84.0148 -34.8888 -162.3975 30.5242 149.4401 -88.6503 157.5823 -83.5018 38.4078 -83.0365 35.8795 157.789 -16.4066 164.9787 -135.328 46.0573 105.7904 -72.8244 -163.3964 17.3671 -39.7359 141.0276 79.8697 -99.3667 34.7787 -147.762 -81.0111 96.4482 162.2273 -20.3134 -179.232 0.8721 -0.6077 179.4964 179.2042 -0.7581 0.5363 -179.4259 0.3517 179.0181 -179.7522 -1.0857 -0.2021 179.7152 179.7605 -0.3223 -0.0065 179.9949 -178.7001 1.3012 134.4217 -106.5853 13.8472 -46.8851 72.1078 -167.4596 -0.068 179.9307 -179.9853 0.0133 -0.8603 178.6782 -179.6389 -0.1005 -179.4767 -0.6481 -0.755 178.0735 -179.6392 -0.2259 0.8268 -179.7599 0.8809 -179.8496 -177.9521 1.3174 -0.6979 179.668 179.8979 0.2638 -0.1379 179.4932 -179.4015 0.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 717 A 690 A 1100 717 2487.9415331822 43 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= 690 RedAO= T EigKep= 1.11D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.41D-07 NBFU= 687 Berny optimization. local minimum Step number 42 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00135 0.00197 0.00352 0.00587 0.00692 0.01131 0.01191 0.01575 0.01674 0.01799 0.01850 0.02041 0.02118 0.02201 0.02209 0.02248 0.02254 0.02259 0.02270 0.02274 0.02290 0.02300 0.02306 0.02320 0.02376 0.02461 0.02526 0.02673 0.03433 0.03980 0.04495 0.04869 0.05181 0.05362 0.05630 0.06074 0.07028 0.07640 0.07740 0.08493 0.09494 0.10585 0.11245 0.13830 0.15229 0.15645 0.15761 0.15814 0.15923 0.15980 0.15995 0.16007 0.16013 0.16027 0.16065 0.16159 0.17112 0.19893 0.21306 0.21909 0.22116 0.22560 0.23091 0.23152 0.23373 0.23707 0.23853 0.24551 0.24804 0.24834 0.25031 0.25152 0.25483 0.26920 0.27340 0.28203 0.28645 0.29388 0.31429 0.33271 0.33816 0.34071 0.34356 0.34539 0.34771 0.34860 0.34907 0.35165 0.35343 0.35503 0.35729 0.35744 0.35820 0.35831 0.35855 0.36089 0.36913 0.37747 0.38944 0.40082 0.42637 0.43037 0.43657 0.45300 0.45633 0.46118 0.46366 0.47675 0.47766 0.48068 0.48534 0.48708 0.50180 0.50866 0.52917 0.54105 0.55484 0.57607 0.58325 0.60715 0.92460 0.95397 -8.48872825e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56357 2.58024 2.56011 2.58148 2.33680 2.32429 2.76190 2.53699 2.74696 2.57122 2.66131 1.91332 2.90788 2.91398 2.86065 2.06848 2.90025 2.88074 2.06921 2.06017 2.07036 2.64021 2.64767 2.06232 2.05709 2.06807 2.63553 2.04387 2.63321 2.04811 2.63486 2.83348 2.63004 2.04759 2.04626 2.64252 2.64558 2.60738 2.63453 2.03855 2.63655 2.04661 2.63375 2.04742 2.04674 1.97937 2.10767 2.16576 2.23016 2.02782 2.01824 1.79630 2.02944 1.86665 2.00352 1.87339 1.88469 1.81187 2.00484 1.93448 1.92802 1.84807 1.92711 1.80292 1.92395 1.91892 1.97023 1.95261 1.89393 2.21054 2.18305 1.88930 2.11780 2.10048 2.06421 2.16459 2.12270 1.99561 1.91251 1.90909 1.92763 1.90750 1.89996 1.90701 2.10131 2.10760 2.07427 2.11410 2.09352 2.07556 2.11359 2.08584 2.08284 2.10120 2.09123 2.09075 2.07192 2.10487 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-0.00027 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 2.56357 2.58024 2.56011 2.58148 2.33680 2.32429 2.76190 2.53699 2.74696 2.57122 2.66131 1.91332 2.90788 2.91399 2.86065 2.06848 2.90025 2.88072 2.06921 2.06017 2.07036 2.64019 2.64768 2.06232 2.05709 2.06807 2.63554 2.04386 2.63319 2.04811 2.63485 2.83347 2.63005 2.04759 2.04626 2.64252 2.64559 2.60738 2.63453 2.03855 2.63655 2.04661 2.63375 2.04742 2.04674 1.97937 2.10767 2.16577 2.23016 2.02783 2.01825 1.79628 2.02946 1.86665 2.00351 1.87338 1.88470 1.81186 2.00484 1.93446 1.92803 1.84806 1.92714 1.80291 1.92395 1.91894 1.97024 1.95259 1.89394 2.21055 2.18305 1.88930 2.11784 2.10045 2.06420 2.16459 2.12267 1.99563 1.91251 1.90909 1.92763 1.90750 1.89996 1.90701 2.10131 2.10761 2.07427 2.11411 2.09352 2.07556 2.11360 2.08586 2.08282 2.10120 2.09123 2.09075 2.07192 2.10488 2.10638 2.05618 2.17784 2.04875 1.84739 1.86169 1.96591 1.84961 1.95697 1.97299 2.05423 2.07681 2.15213 2.09713 2.08616 2.09987 2.06860 2.08253 2.13205 2.11113 2.07716 2.09489 2.08854 2.08970 2.10494 -0.37571 -2.48522 1.71071 3.01780 0.90829 -1.17896 -3.02926 0.08758 -0.14928 2.96756 -0.97964 -3.07040 1.11330 2.44180 0.35104 -1.74844 0.04120 -3.07495 3.04980 -0.06635 2.74930 -0.42397 -0.25993 2.84999 -0.44438 -2.55136 1.53267 -2.65006 1.52615 -0.67301 1.52654 -0.58044 -2.77960 0.49085 2.56862 -1.57226 2.71307 -1.49234 0.64997 -1.47513 0.60264 2.74495 -0.46564 2.71667 -2.56321 0.61909 1.63127 -1.46961 -2.92652 0.23934 -0.76856 2.39730 1.31819 -1.79913 0.56091 -2.60545 -1.48100 1.63582 2.76385 -0.40251 -3.11092 0.03326 -0.00922 3.13495 3.10905 -0.03221 0.00694 -3.13432 0.00753 3.10304 -3.13659 -0.04108 -0.00282 3.13600 3.13845 -0.00592 -0.00320 -3.14090 -3.09878 0.04671 2.56179 -1.63970 0.44987 -0.62507 1.45662 -2.73700 0.00084 3.13853 -3.13797 -0.00028 -0.01550 3.12141 -3.12780 0.00912 -3.12394 0.01105 -0.01389 3.12109 3.13889 -0.00615 0.00203 3.14018 0.00794 -3.13949 -3.12699 0.00877 -0.00843 3.13688 3.13671 -0.00117 0.00356 3.14140 -3.13214 0.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001575 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.136240e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3566 1.3654 1.3547 1.3661 1.2366 1.23 1.4615 1.3425 1.4536 1.3606 1.4083 1.0125 1.5388 1.542 1.5138 1.0946 1.5347 1.5244 1.095 1.0902 1.0956 1.3971 1.4011 1.0913 1.0886 1.0944 1.3947 1.0816 1.3934 1.0838 1.3943 1.4994 1.3918 1.0835 1.0828 1.3984 1.4 1.3798 1.3941 1.0788 1.3952 1.083 1.3937 1.0834 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.4098 120.7603 124.0888 127.7788 116.1856 115.6366 102.9205 116.2786 106.951 114.7932 107.3374 107.9847 103.8126 114.8687 110.8376 110.4674 105.8869 110.4153 103.2997 110.2341 109.9462 112.886 111.8762 108.5143 126.6548 125.0797 108.2492 121.3413 120.3487 118.2703 124.0219 121.6216 114.34 109.5789 109.3827 110.445 109.2915 108.8596 109.2635 120.3962 120.7565 118.8472 121.1292 119.95 118.9208 121.1001 119.5101 119.3378 120.3901 119.8184 119.7913 118.7123 120.6004 120.6869 117.8102 124.7811 117.3851 105.8474 106.667 112.6384 105.9751 112.126 113.044 117.6985 118.9929 123.308 120.1564 119.5284 120.3141 118.5218 119.3202 122.1577 120.9587 119.0125 120.0279 119.6647 119.7309 120.6041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 -21.5268 -142.3928 98.0171 172.9108 52.0448 -67.5453 -173.5611 5.0213 -8.5542 170.0283 -56.1299 -175.9215 63.787 139.9081 20.1165 -100.175 2.3626 -176.1805 174.7399 -3.8031 157.5147 -24.3015 -14.8983 163.2856 -25.4564 -146.1769 87.8218 -151.8337 87.4458 -38.5555 87.4699 -33.2506 -159.2519 28.1202 147.1681 -90.0863 155.4444 -85.5078 37.2379 -84.5223 34.5255 157.2711 -26.6979 155.6366 -146.8814 35.4531 93.4445 -84.2211 -167.6819 13.7078 -44.0394 137.3502 75.5209 -103.0895 32.1261 -149.292 -84.867 93.7149 158.3453 -23.0728 -178.2389 1.9101 -0.5263 179.6228 178.1318 -1.8498 0.3956 -179.5859 0.4316 177.7903 -179.7147 -2.3559 -0.1609 179.6798 179.8209 -0.3385 -0.1849 -179.9616 -177.5481 2.6751 146.7957 -93.9321 25.7914 -35.7986 83.4735 -156.8029 0.0496 179.8261 -179.7911 -0.0146 -0.8898 178.8411 -179.21 0.5209 -178.9864 0.6348 -0.7955 178.8258 179.845 -0.3516 0.1174 179.9208 0.4555 -179.8791 -179.1627 0.5026 -0.4825 179.7301 179.72 -0.0675 0.2028 179.9884 -179.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460928303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1328,.4079,2.8834;-3.0461,-1.4273,3.1351;-1.9832,.4163,2.8176;3.8963,2.206,.7145;2.0425,1.5488,-2.8598;1.6344,-1.3975,-1.0326;.0508,.9362,-3.8136;1.8827,.4653,.2391;-.8815,-.3397,-2.0964;.2708,.4979,-1.5496;-1.2234,.3869,-3.4035;.9225,1.0605,-2.8084;-2.068,-.542,-1.1944;1.3144,-.2548,-.7532;.2211,1.5117,-5.1236;-2.0116,-.2988,.1732;-3.261,-1.0165,-1.7363;-3.1266,-.5137,.9733;-4.3722,-1.232,-.9372;-4.3132,-.9814,.4237;2.9904,.0619,1.0009;-3.0655,-.2747,2.4478;4.0102,.9765,1.2406;3.1121,-1.2084,1.5561;5.1184,.6703,1.9998;4.2295,-1.5397,2.3086;5.2305,-.6058,2.533;-.4866,-1.3242,-2.3658;-.1072,1.3591,-.9848;-1.6103,-.2864,-4.1679;-1.9594,1.1816,-3.247;-.0306,.779,-5.8894;1.2534,1.8187,-5.2663;-.4239,2.3819,-5.255;-3.3289,-1.223,-2.7973;1.5933,1.4297,.3243;-5.2903,-1.5963,-1.3775;-5.1874,-1.1522,1.0386;2.3259,-1.9361,1.4182;5.8843,1.4175,2.1615;4.3085,-2.5322,2.7305;6.097,-.8631,3.1266;-1.0948,.0619,.6191; 0.000000 2.147576 0.000000 2.150702 2.151615 0.000000 8.509093 8.201053 6.495708 0.000000 8.510070 8.407717 7.051352 4.079754 0.000000 7.201046 6.267158 5.585713 4.599319 3.490799 0.000000 7.914063 7.966271 6.955610 6.074903 2.291702 3.960814 0.000000 6.571289 6.021737 4.647100 2.703858 3.286767 2.269091 4.472386 0.000000 5.994059 5.765148 5.092425 6.099978 3.563568 2.929245 2.333652 3.707227 0.000000 6.249137 6.054280 4.915220 4.603074 2.441314 2.391444 2.316544 2.408043 1.525906 0.000000 6.927566 7.026171 6.267419 6.817496 3.508752 4.119721 1.446845 4.787723 1.534051 2.383658 0.000000 7.640664 7.567332 6.364761 4.750424 1.222849 3.114816 1.336350 3.250170 2.392107 1.525113 2.326526 0.000000 4.668432 4.526002 4.125730 6.838777 4.903209 3.803401 3.678984 4.321757 1.504121 2.584108 2.540989 3.757212 0.000000 6.583059 5.958840 4.906634 3.856955 2.867160 1.219083 3.518681 1.351378 2.575544 1.513198 3.725043 2.471304 3.423140 0.000000 9.180820 9.355117 8.313930 6.933483 2.905825 5.215131 1.440931 5.710939 3.715824 3.715371 2.512020 2.460852 4.989642 4.839024 0.000000 3.513488 3.334189 2.739569 6.439738 5.389613 3.994247 4.655426 3.969045 2.535684 2.968460 3.726132 4.398463 1.390154 3.452862 6.026467 0.000000 4.912288 4.893386 4.942024 8.223001 5.997479 4.960354 4.369913 5.705704 2.499912 3.847281 2.983467 4.792200 1.393529 4.741382 5.476343 2.392086 0.000000 2.347431 2.348291 2.360938 7.535630 6.757700 5.241349 5.925607 5.156603 3.807081 4.350949 4.856952 5.759795 2.412516 4.771858 7.244416 1.389152 2.759085 0.000000 4.164597 4.287212 4.745835 9.105802 7.250988 6.009562 5.704143 6.586903 3.784756 4.992434 4.314907 6.065533 2.418924 5.772828 6.793485 2.770585 1.385505 2.391079 0.000000 2.830687 3.025836 3.621234 8.811372 7.588048 6.137387 6.377846 6.365196 4.305731 5.205313 5.105617 6.482991 2.802171 5.795080 7.586058 2.413754 2.402923 1.388763 1.385090 0.000000 7.375876 6.573534 5.306782 2.345240 4.244329 2.846626 5.708331 1.403584 4.974544 3.753810 6.104083 4.447922 5.547178 2.446645 6.876093 5.082779 6.909003 6.144078 7.722491 7.400230 0.000000 1.339730 1.342053 1.336322 7.591138 7.588666 5.955049 7.098120 5.469039 5.042228 5.263753 6.170036 6.731664 3.785766 5.425001 8.445078 2.507068 4.253829 1.495024 3.752619 2.480529 6.235419 0.000000 8.326508 7.691466 6.222603 1.342103 4.583886 4.055533 6.420498 2.406336 6.066006 4.690077 7.021724 5.092595 6.721551 3.571901 7.426045 6.247169 8.105753 7.295626 8.937752 8.589469 1.390713 7.286170 0.000000 7.540735 6.361147 5.494754 3.603013 5.314732 2.986724 6.542536 2.459112 5.481277 4.541981 6.777818 5.384345 5.902768 3.078002 7.770185 5.384402 7.175832 6.304256 7.888638 7.514529 1.391654 6.311049 2.383333 0.000000 9.297003 8.505728 7.152961 2.346024 5.817965 5.060565 7.716684 3.689430 7.334719 6.010579 8.336298 6.393471 7.957198 4.785955 8.685333 7.423748 9.328313 8.392603 10.115083 9.703945 2.428272 8.250431 1.377833 2.784204 0.000000 8.605326 7.323253 6.533124 4.084376 6.405745 4.232977 7.814908 3.716198 6.853206 5.891373 8.128546 6.624238 7.274943 4.418529 8.978643 6.711990 8.528893 7.546395 9.198801 8.765930 2.410470 7.405159 2.742287 1.387290 2.401961 0.000000 9.424570 8.339051 7.291272 3.604640 6.624814 5.125644 8.335891 4.197299 7.671993 6.518018 8.824980 7.061599 8.195501 5.124316 9.391620 7.623066 9.513212 8.501948 10.229645 9.781223 2.794901 8.303062 2.379840 2.409419 1.387579 1.387255 0.000000 6.621903 6.068081 5.668951 6.415712 3.859358 2.506330 2.737602 3.949909 1.094446 2.135411 2.132498 2.805112 2.117767 2.643463 4.018561 3.134244 2.861485 4.333146 4.140842 4.747806 5.034438 5.560862 6.206505 5.324065 7.379245 6.643675 7.563107 0.000000 5.663318 5.777016 4.343496 4.430940 2.858873 3.260972 2.864649 2.501273 2.172803 1.097074 2.835688 2.115472 2.739108 2.163120 4.154645 2.777721 4.019211 4.056856 4.990532 5.015165 3.901359 4.816978 4.695868 4.838576 6.057146 6.168938 6.687822 3.041591 0.000000 7.521026 7.529686 7.030622 7.769995 4.292088 4.646790 2.092745 5.673408 2.196558 3.317990 1.089655 3.174539 3.019338 4.496074 2.738743 4.359546 3.028242 5.364911 4.354179 5.373206 6.928463 6.773839 7.901631 7.477626 9.177747 8.810131 9.581273 2.363694 3.885739 0.000000 6.550157 6.979842 6.112756 7.143721 4.037351 4.946792 2.102918 5.237156 2.190895 2.884888 1.094438 2.917656 2.682502 4.358894 2.895707 3.727155 2.967782 4.695454 4.120895 4.867568 6.618065 5.981240 7.471015 7.382550 8.825295 8.750566 9.396735 3.037213 2.929139 1.767731 0.000000 9.691704 9.767435 8.930653 7.814675 3.750855 5.576572 2.083343 6.427916 4.045049 4.359364 2.784987 3.237344 5.285788 5.409082 1.089387 6.468447 5.559462 7.638936 6.886034 7.829157 7.557574 8.934798 8.197760 8.322383 9.421468 9.525324 10.026686 4.128820 4.939444 2.567949 3.296195 0.000000 9.870144 9.980230 8.819931 6.550155 2.546857 5.330369 2.082127 5.704103 4.389135 4.064940 3.413829 2.593321 5.760651 4.966926 1.086450 6.688138 6.393647 7.972265 7.726216 8.438246 6.736503 9.085295 7.116686 7.691716 8.309784 8.804178 9.084270 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6.901464 5.938514 8.177506 6.686525 7.323686 4.454493 9.034290 6.652672 8.646641 7.479498 9.295683 8.782388 2.421682 7.196582 2.743838 1.394134 2.411188 0.000000 8.999482 7.814398 6.871520 3.632326 6.852163 5.272794 8.486539 4.219940 7.745306 6.595248 8.936209 7.221950 8.194953 5.210127 9.584614 7.474552 9.560880 8.290546 10.209230 9.645150 2.814448 7.910451 2.385112 2.425929 1.395204 1.393719 0.000000 6.606822 5.815339 5.593883 6.533415 3.942366 2.451767 2.773174 3.934927 1.094591 2.132638 2.140536 2.850852 2.124362 2.613826 4.088390 3.050496 2.973924 4.278481 4.228233 4.768940 5.038113 5.446930 6.286154 5.283964 7.474250 6.646571 7.627444 0.000000 5.849586 5.758786 4.427496 4.376140 2.842204 3.264471 2.903012 2.517138 2.183018 1.094977 2.890704 2.115290 2.733013 2.165027 4.190445 2.839266 3.965017 4.094044 4.944966 5.009958 3.914163 4.882558 4.681701 4.886931 6.047509 6.209278 6.707267 3.032896 0.000000 7.760326 7.485037 7.142866 7.970023 4.325009 4.610516 2.103986 5.692045 2.207684 3.335586 1.090193 3.191745 3.073309 4.491393 2.775223 4.430668 3.103635 5.457557 4.454882 5.484260 6.967529 6.861794 8.040600 7.452488 9.328920 8.826274 9.679926 2.371783 3.935279 0.000000 6.922792 7.086158 6.338607 7.277194 4.038147 4.958275 2.104492 5.309196 2.199334 2.924305 1.095588 2.922840 2.716603 4.397977 2.878908 3.881728 2.882804 4.847151 4.098813 4.952749 6.700596 6.186855 7.592737 7.449624 8.952310 8.834661 9.511199 3.044190 3.010467 1.774085 0.000000 9.955524 9.727025 9.048408 8.228093 3.787976 5.651996 2.089798 6.468836 4.089299 4.393551 2.789956 3.264461 5.340838 5.458048 1.091332 6.550743 5.607714 7.731812 6.955336 7.922453 7.663200 9.032689 8.491516 8.315220 9.745485 9.593166 10.247745 4.217373 4.980129 2.586838 3.250961 0.000000 10.127396 9.924136 8.921122 7.014416 2.541341 5.401689 2.085261 5.719246 4.418803 4.079103 3.430811 2.595728 5.795443 4.998222 1.088566 6.758294 6.408448 8.046422 7.758106 8.500809 6.827186 9.170396 7.425684 7.654099 8.645628 8.844530 9.294932 4.675762 4.540590 3.742169 3.839172 1.777904 0.000000 9.481748 9.599998 8.596282 7.665773 3.486561 6.070567 2.102871 6.266999 4.207051 4.211122 2.857464 3.064326 5.282261 5.513547 1.094375 6.348487 5.609804 7.472767 6.861140 7.711651 7.556056 8.699983 8.192163 8.456638 9.510600 9.744314 10.223926 4.748572 4.408881 3.174555 2.773840 1.777863 1.780080 0.000000 6.019480 5.966707 6.023336 8.700139 6.054035 5.392525 4.118159 6.318833 2.732064 4.183163 2.658580 4.819423 2.157290 5.238060 5.022019 3.389289 1.083811 3.850278 2.139390 3.389976 7.564276 5.348896 8.700054 7.936273 9.963580 9.303892 10.235118 3.068112 4.430716 2.448631 2.572887 4.968409 6.015765 5.124779 0.000000 6.493570 6.099143 4.539890 2.287596 3.166355 3.152361 4.453070 1.012487 3.916788 2.483748 4.833008 3.205799 4.464631 2.022941 5.620523 4.063645 5.832767 5.198627 6.673955 6.417118 2.059687 5.449554 2.534708 3.340934 3.908209 4.470987 4.704080 4.366526 2.168879 5.808051 5.128923 6.467395 5.591892 5.988708 6.413936 0.000000 4.840776 5.188173 5.718484 9.927735 8.119003 6.997631 6.412838 7.669687 4.677455 5.949330 4.970182 6.909844 3.410907 6.810620 7.370539 3.866945 2.148778 3.382184 1.083536 2.146984 8.792147 4.642409 9.888836 9.066933 11.071398 10.344510 11.280257 5.035010 5.914314 4.902423 4.646563 7.386412 8.360093 7.333093 2.456378 7.720685 0.000000 2.538877 3.220148 3.973903 9.270527 8.662857 7.070251 7.507104 7.287019 5.417922 6.272623 6.229528 7.577414 3.904643 6.782548 8.704126 3.409982 3.401355 2.157255 2.155864 1.082834 8.179315 2.706778 9.155128 8.386546 10.188730 9.504134 10.349976 5.828915 6.005409 6.499436 5.944713 8.952594 9.556621 8.706796 4.285568 7.315316 2.482743 0.000000 7.185814 5.666649 5.290936 4.507279 5.419878 2.358355 6.254286 2.743713 5.010297 4.338062 6.362549 5.262775 5.423687 2.847824 7.533207 4.915698 6.688463 5.846636 7.398394 7.041594 2.147632 5.874874 3.373881 1.078756 3.880131 2.150700 3.401995 4.626672 4.819024 6.907001 7.090602 7.972810 7.532313 8.281116 7.296136 3.713843 8.415317 7.843984 0.000000 9.441301 8.717522 7.286909 2.584430 6.710017 6.258697 8.641741 4.533994 8.264017 6.881720 9.256982 7.302553 8.760445 5.793883 9.594727 8.050520 10.152865 8.890117 10.828776 10.266021 3.411193 8.506308 2.130775 3.883934 1.083022 3.407528 2.174405 8.399746 6.729640 10.144828 9.660139 10.422316 9.202710 10.067536 10.816761 4.560812 11.910518 10.978440 4.962584 0.000000 8.794075 7.184981 6.844076 5.193250 7.327186 4.735300 8.534679 4.623125 7.458992 6.654623 8.779776 7.438157 7.829386 5.141529 9.724091 7.163241 9.089098 7.912685 9.688316 9.164537 3.396554 7.596064 3.827262 2.140709 3.394421 1.083450 2.151189 7.076534 7.014467 9.336942 9.494715 10.196414 9.562388 10.488858 9.739854 5.427386 10.706377 9.843032 2.464166 4.310578 0.000000 9.821891 8.592630 7.726299 4.510258 7.866463 6.280732 9.543866 5.302768 8.811257 7.675877 10.008865 8.278834 9.240579 6.279324 10.617512 8.485941 10.595916 9.242738 11.208554 10.599478 3.897531 8.772604 3.368795 3.408092 2.149067 2.156973 1.083087 8.660967 7.786473 10.737202 10.593246 11.270616 10.290905 11.268878 11.281704 5.765103 12.276141 11.262912 4.297730 2.508887 2.487316 0.000000 3.889629 3.343355 2.428849 5.183051 4.992814 3.270628 4.765830 3.001523 2.761879 2.650209 4.152202 4.177979 2.160395 2.682065 6.194725 1.081568 3.393001 2.137854 3.864662 3.396635 3.962237 2.679421 4.993578 4.403581 6.137292 5.663587 6.424204 3.214332 2.450585 4.898885 4.335848 6.737336 6.681399 6.499271 4.299744 3.147112 4.948198 4.287099 4.063678 6.974555 6.241403 7.439458 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3409,-3.6979,-1.2038;2.3179,-3.7799,.7101;1.2674,-3.0602,-1.0496;-3.8297,-.2345,-2.0551;-1.5542,3.4336,-.745;-1.1076,.8539,1.8025;.6114,3.907,-.1128;-1.8876,.1698,-.2372;1.3719,1.7897,.5869;.0366,1.6453,-.164;1.8555,3.1916,.164;-.4248,3.0941,-.3729;2.3811,.6807,.379;-1.0314,.8471,.5749;.6214,5.3319,-.4005;1.9786,-.6147,.0443;3.7481,.923,.5674;2.9226,-1.6301,-.1068;4.6875,-.0954,.4181;4.2821,-1.383,.0796;-3.0134,-.589,.137;2.465,-3.0238,-.4173;-4.0083,-.7973,-.8233;-3.195,-1.1828,1.3917;-5.1459,-1.5413,-.5866;-4.3408,-1.9332,1.6522;-5.3168,-2.1144,.674;1.1345,1.8349,1.6544;.1958,1.234,-1.1662;2.4169,3.7007,.9477;2.4743,3.1547,-.7393;1.1058,5.8669,.4182;-.4024,5.6863,-.5059;1.1696,5.531,-1.3265;4.0898,1.9163,.8343;-1.7664,.3122,-1.2323;5.74,.1169,.5638;5.0083,-2.1773,-.0404;-2.4398,-1.0605,2.1522;-5.8762,-1.66,-1.3776;-4.4633,-2.3829,2.6302;-6.2047,-2.6987,.8824;.933,-.848,-.1045; 0.1953644 0.1406103 0.0912316 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= 712 712 712 712 712 MxSgAt= 43 MxSgA2= 43. 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= 690 RedAO= T EigKep= 1.33D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 9.50D-07 NBFU= 686 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= 713 713 713 713 713 MxSgAt= 43 MxSgA2= 43. 1 2.45453303e+00 1.05280272e+00 -4.00740009e-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 40 41 42 43 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013117417 0.008400284 0.007072002 0.000626128 -0.014275342 0.010477599 0.012424603 0.007677109 0.005437536 -0.001577319 0.013935855 -0.005924864 0.017338616 0.008921434 -0.002078929 0.004463205 -0.016840830 -0.004089118 0.000560761 0.000963722 -0.003934631 -0.001826195 0.004368089 0.002063070 -0.002081252 -0.002376862 0.000681971 -0.000715155 0.001188874 0.003234466 -0.006817908 -0.003333173 -0.002539493 -0.009313825 -0.003544526 0.002352968 0.001073413 -0.000630207 -0.000628682 -0.006272793 0.008975138 0.001473488 0.001870806 0.002328100 -0.006922029 0.005357165 0.001901759 0.002439317 -0.001111551 -0.001433208 -0.005388087 -0.000148723 0.000092193 -0.001382717 -0.003852324 -0.001690646 -0.002018217 -0.005407926 -0.001355853 0.002657335 0.001013699 -0.000886539 0.001701977 0.000588868 -0.000766822 -0.016127741 0.001521785 -0.008036448 0.004639514 -0.003103017 -0.004484564 0.000697479 0.004432891 0.003309056 0.000936602 -0.000095433 -0.004543755 0.001559218 0.003996122 -0.001164668 0.002694653 0.001229916 0.000124658 0.000416446 0.001063710 -0.000401523 -0.000791118 -0.000062111 -0.000269830 -0.000775288 -0.000226147 0.001387476 0.000321817 -0.000873585 -0.001702537 -0.000951542 0.001958669 0.000291104 0.001204660 -0.001794659 0.001762440 0.000550339 0.000294043 -0.000058391 -0.000901343 0.000799946 0.001899942 -0.000179640 -0.001333852 -0.000536199 -0.000555192 0.000141472 0.000492219 0.001828412 -0.001310215 0.000499641 -0.001710866 -0.000146903 0.001393819 -0.000537698 0.000039397 -0.001319527 0.000622433 0.001200109 -0.000275731 0.000705675 -0.000807013 0.000014274 0.001668215 0.017338616 0.004697748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1393.48977487274 -1393.48978406585 -0.000009193113 -1393.48978402611 0.000000039745 -1393.48978417064 -0.000000144534 -1393.48978417332 -0.000000002679 -1393.48978417469 -0.000000001373 -1393.48978417466 0.000000000031 -1393.48978417491 -0.000000000248 -1393.48978417474 0.000000000173 -1393.48978417 9 1.388213688020e+03 -8.224250194261e+03 2.963833782522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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) PT188829.700S Thu May 4 13:52:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.104939 -0.081447 -0.155513 -0.183761 -0.508560 -0.400069 -0.005375 0.132152 0.150701 0.210454 -0.770991 0.134909 0.246115 -0.719362 -0.222726 -0.253212 -0.325830 -0.635734 -0.266700 -0.078986 0.425668 1.022284 -1.147850 0.652395 0.131200 -0.194838 -0.226677 0.240784 0.237693 0.200297 0.198082 0.183216 0.181240 0.184326 0.166708 0.349450 0.170652 0.177499 0.179233 0.176169 0.168484 0.173182 0.189677 -0.00000 -24.72228 -24.72118 -24.71729 -24.70449 -19.11616 -19.10763 -14.36977 -14.35730 -10.43706 -10.30062 -10.28735 -10.26905 -10.23879 -10.20994 -10.20804 -10.20293 -10.19990 -10.19772 -10.19753 -10.19224 -10.19094 -10.18778 -10.18610 -10.18603 -10.18547 -10.18376 -10.18143 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0.58254 0.59184 0.59338 0.60608 0.60917 0.61501 0.61813 0.62250 0.62940 0.63919 0.64264 0.64392 0.64991 0.65377 0.65631 0.66094 0.66295 0.66564 0.67716 0.68144 0.68614 0.69632 0.69866 0.70723 0.70851 0.71252 0.71580 0.71947 0.72626 0.72863 0.73368 0.73469 0.74363 0.74741 0.75288 0.76208 0.76442 0.76587 0.77141 0.77460 0.78400 0.79210 0.79819 0.80027 0.80524 0.80959 0.82065 0.83161 0.83408 0.84000 0.84379 0.84826 0.85391 0.85993 0.86701 0.88290 0.88804 0.90441 0.90881 0.92490 0.92855 0.93433 0.93634 0.94404 0.95307 0.95498 0.96312 0.97197 0.97771 0.98967 1.00606 1.00714 1.01833 1.02097 1.02961 1.03257 1.04923 1.05393 1.06315 1.06767 1.07698 1.08804 1.09059 1.09866 1.10986 1.11243 1.12408 1.13394 1.14421 1.15018 1.16628 1.18207 1.19270 1.19670 1.20399 1.20892 1.23074 1.23649 1.24509 1.25959 1.28149 1.30102 1.30677 1.31625 1.33031 1.33327 1.33932 1.35428 1.37208 1.37613 1.38023 1.38915 1.40642 1.41334 1.41814 1.42869 1.43255 1.43924 1.44923 1.45529 1.45686 1.46489 1.47017 1.47734 1.48090 1.48476 1.49236 1.49772 1.49867 1.51412 1.51858 1.52479 1.52540 1.52676 1.53344 1.54516 1.54900 1.55122 1.55781 1.56284 1.57002 1.57181 1.57533 1.57710 1.58377 1.58649 1.59377 1.60607 1.61104 1.63146 1.63472 1.63897 1.65519 1.66129 1.66631 1.67045 1.68109 1.69360 1.69856 1.70454 1.71261 1.72048 1.72391 1.73277 1.74834 1.75229 1.75997 1.77061 1.78361 1.79606 1.80467 1.81218 1.81445 1.81943 1.82683 1.83818 1.84633 1.85702 1.87056 1.88558 1.89264 1.89949 1.90444 1.91028 1.91813 1.92390 1.92820 1.93432 1.94391 1.94680 1.95817 1.96641 1.97094 1.98424 1.98852 2.00148 2.00460 2.01399 2.02305 2.02723 2.04500 2.05162 2.05452 2.06040 2.07488 2.07592 2.09108 2.10192 2.11720 2.12987 2.13264 2.14307 2.15816 2.16394 2.18186 2.18462 2.19559 2.20491 2.21317 2.22621 2.23599 2.25536 2.28144 2.28879 2.30309 2.31769 2.34755 2.35644 2.39021 2.40533 2.41295 2.41545 2.42194 2.42854 2.44763 2.46038 2.46987 2.47973 2.49832 2.51673 2.54042 2.55067 2.56199 2.57366 2.57947 2.59040 2.59780 2.60830 2.61681 2.64092 2.65645 2.66723 2.67543 2.69242 2.69794 2.70485 2.71589 2.72539 2.73129 2.74138 2.75294 2.75758 2.76818 2.77323 2.78203 2.78501 2.79442 2.80126 2.80601 2.81496 2.82175 2.83105 2.83227 2.84127 2.84903 2.85761 2.86622 2.87261 2.87668 2.88307 2.89737 2.90589 2.90814 2.91614 2.92453 2.94012 2.95115 2.96254 2.96305 2.98297 2.98769 3.01173 3.01798 3.03669 3.04688 3.07087 3.08149 3.09518 3.12167 3.13558 3.15337 3.17370 3.18126 3.20799 3.23665 3.24586 3.30998 3.33652 3.34348 3.34934 3.36246 3.36703 3.40193 3.40725 3.43791 3.48505 3.50117 3.51364 3.51656 3.51796 3.53462 3.56762 3.60294 3.60414 3.63409 3.69076 3.71266 3.72876 3.73217 3.74420 3.75184 3.75736 3.76435 3.77708 3.77877 3.78000 3.79002 3.80350 3.82061 3.84665 3.89429 3.90978 3.91978 3.93163 3.94970 3.95708 3.96901 3.97801 4.01134 4.03843 4.04141 4.05621 4.09151 4.09890 4.10293 4.10928 4.15299 4.16014 4.17326 4.17681 4.21166 4.25581 4.28129 4.49419 4.70212 4.80747 4.83824 4.85155 4.89991 4.90780 4.90881 4.92940 4.97744 5.08236 5.09026 5.14543 5.26891 5.29879 5.77919 5.82463 6.32215 6.32848 6.34955 6.36669 6.38873 6.39134 6.41212 6.46935 6.47186 6.71985 6.73493 6.73979 23.49699 23.57731 23.63177 23.84637 23.85738 23.89579 23.90712 23.90946 23.92330 23.94813 23.95159 23.95402 23.96473 24.04708 24.06936 24.08969 24.09061 24.18124 24.18610 35.55970 35.64484 50.02647 50.06397 66.75227 66.76321 66.80435 66.81510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.130683 -0.100946 -0.144374 -0.200668 -0.515811 -0.379622 0.015946 0.172069 0.076313 -0.064842 -0.744151 0.005564 0.274304 -0.419737 -0.214656 -0.200136 -0.250413 -0.155866 -0.319319 -0.420076 0.206114 0.942259 -0.883029 0.653600 0.142023 -0.422756 -0.162536 0.245852 0.248534 0.202091 0.200093 0.183483 0.180978 0.185546 0.174669 0.350447 0.173140 0.179106 0.181680 0.178811 0.170771 0.174988 0.211239 -0.00000 2.61917551e+00 1.11060234e+00 -4.03937751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6573 2.8229 -1.0267 7.3036 -131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635 17.2171 -3.6879 -13.5292 40.8403 0.8560 -1.9635 36.0073 97.9748 -28.0559 56.5930 -69.5253 19.9484 2.2711 -21.4960 13.8857 3.8370 -7109.6638 -5108.0700 -891.5441 325.4609 111.4047 325.0933 40.1419 -7.4813 -7.6860 -2221.8726 -1566.3635 -1061.5907 -0.9064 -28.8140 45.9871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1393.4897842 3.404E-9 4.108E-6 3.2351173,-10.0701634,6.8350461,-3.1250529,31.1711592,-0.2520072 C01 [X(C19H16F4N2O2)] -2.4609865 0.3484306 -1.4418131 0.000000459 0.000004705 -0.000004472 -0.000000043 0.000007706 0.000000455 -0.000000304 0.000006047 -0.000001876 -0.000001164 0.000004378 -0.000001636 0.000000505 -0.000003891 -0.000001486 0.000001253 0.000000585 0.000003193 0.000002910 -0.000004181 0.000001506 -0.000000706 0.000001823 -0.000001783 0.000001566 -0.000003427 0.000000712 0.000002850 -0.000004723 -0.000001395 0.000002872 -0.000005153 -0.000002789 -0.000000620 -0.000006449 -0.000004493 0.000004679 -0.000001457 0.000006075 -0.000001753 0.000000408 0.000003640 0.000002322 -0.000009450 -0.000003230 0.000001347 0.000001891 -0.000006883 -0.000005048 -0.000005245 0.000001119 -0.000006421 0.000001231 0.000001791 0.000003529 -0.000001604 -0.000006553 0.000003276 0.000000656 0.000002482 0.000000694 0.000007483 0.000003137 -0.000008744 0.000002928 -0.000000241 -0.000004950 0.000002556 -0.000001194 0.000000392 0.000004698 0.000004350 -0.000001555 0.000006864 0.000002051 -0.000001986 0.000006802 0.000004721 -0.000002084 0.000009615 0.000003473 0.000001714 -0.000003415 0.000001462 -0.000000963 -0.000000925 -0.000002843 0.000002606 -0.000007596 -0.000000263 0.000001351 -0.000006587 -0.000003062 0.000003335 -0.000010457 -0.000001055 0.000001985 -0.000008970 -0.000002573 0.000002445 -0.000010023 -0.000004783 0.000002079 -0.000006392 -0.000000631 -0.000000663 0.000002056 -0.000002048 0.000000885 -0.000003797 -0.000000839 -0.000001139 0.000001847 -0.000002206 -0.000000382 0.000003714 0.000005220 -0.000002501 0.000007990 0.000000053 -0.000001115 0.000007653 0.000007701 -0.000002167 0.000009777 0.000004962 -0.000000746 0.000000327 0.000000232 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8731,.093,3.1613;-2.629,-1.6844,3.0659;-1.7271,.2811,2.8625;3.5473,2.3438,1.1591;2.02,1.5669,-3.0138;1.5452,-1.476,-1.0491;.0484,.8246,-3.9494;1.9416,.455,.1134;-.9114,-.3571,-2.1513;.278,.4819,-1.652;-1.2385,.2854,-3.5144;.9126,1.0215,-2.9411;-2.0889,-.4785,-1.2078;1.3073,-.2887,-.8332;.2069,1.3881,-5.28;-1.926,-.3696,.1755;-3.3695,-.753,-1.7056;-3.0187,-.5211,1.0288;-4.4578,-.9063,-.849;-4.2914,-.792,.5281;2.9852,.0535,.9696;-2.8127,-.4498,2.5123;3.8038,1.0492,1.5117;3.2431,-1.2693,1.3486;4.8429,.786,2.3805;4.2924,-1.556,2.2206;5.0941,-.5394,2.7365;-.531,-1.3644,-2.3484;-.0701,1.3605,-1.0988;-1.6118,-.434,-4.2435;-1.97,1.0954,-3.4189;-.0825,.6477,-6.0276;1.2482,1.6658,-5.4331;-.4242,2.2745,-5.3973;-3.5256,-.8498,-2.7737;1.7119,1.4408,.135;-5.4399,-1.1132,-1.2573;-5.1343,-.9074,1.198;2.6206,-2.0629,.9661;5.4373,1.6076,2.7607;4.4767,-2.5865,2.5001;5.9077,-.7687,3.4137;-.9541,-.1647,.6035; Gaussian 16 GINC-ESTREMERA APULGAR Optimization tetflupyrolimet CONF10 water EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8731,.093,3.1613;-2.629,-1.6844,3.0659;-1.7271,.2811,2.8625;3.5473,2.3438,1.1591;2.02,1.5669,-3.0138;1.5452,-1.476,-1.0491;.0484,.8246,-3.9494;1.9416,.455,.1134;-.9114,-.3571,-2.1513;.278,.4819,-1.652;-1.2385,.2854,-3.5144;.9126,1.0215,-2.9411;-2.0889,-.4785,-1.2078;1.3073,-.2887,-.8332;.2069,1.3881,-5.28;-1.926,-.3696,.1755;-3.3695,-.753,-1.7056;-3.0187,-.5211,1.0288;-4.4578,-.9063,-.849;-4.2914,-.792,.5281;2.9852,.0535,.9696;-2.8127,-.4498,2.5123;3.8038,1.0492,1.5117;3.2431,-1.2693,1.3486;4.8429,.786,2.3805;4.2924,-1.556,2.2206;5.0941,-.5394,2.7365;-.531,-1.3644,-2.3484;-.0701,1.3605,-1.0988;-1.6118,-.434,-4.2435;-1.97,1.0954,-3.4189;-.0825,.6477,-6.0276;1.2482,1.6658,-5.4331;-.4242,2.2745,-5.3973;-3.5256,-.8498,-2.7737;1.7119,1.4408,.135;-5.4399,-1.1132,-1.2573;-5.1343,-.9074,1.198;2.6206,-2.0629,.9661;5.4373,1.6076,2.7607;4.4767,-2.5865,2.5001;5.9077,-.7687,3.4137;-.9541,-.1647,.6035; Optimization tetflupyrolimet CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/28_herbicides/tetflupyrolimet/gaussian/water/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3566 1.3654 1.3547 1.3661 1.2366 1.23 1.4615 1.3425 1.4536 1.3606 1.4083 1.0125 1.5388 1.542 1.5138 1.0946 1.5347 1.5244 1.095 1.0902 1.0956 1.3971 1.4011 1.0913 1.0886 1.0944 1.3947 1.0816 1.3934 1.0838 1.3943 1.4994 1.3918 1.0835 1.0828 1.3984 1.4 1.3798 1.3941 1.0788 1.3952 1.083 1.3937 1.0834 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.4098 120.7603 124.0888 127.7788 116.1856 115.6366 102.9205 116.2786 106.951 114.7932 107.3374 107.9847 103.8126 114.8687 110.8376 110.4674 105.8869 110.4153 103.2997 110.2341 109.9462 112.886 111.8762 108.5143 126.6548 125.0797 108.2492 121.3413 120.3487 118.2703 124.0219 121.6216 114.34 109.5789 109.3827 110.445 109.2915 108.8596 109.2635 120.3962 120.7565 118.8472 121.1292 119.95 118.9208 121.1001 119.5101 119.3378 120.3901 119.8184 119.7913 118.7123 120.6004 120.6869 117.8102 124.7811 117.3851 105.8474 106.667 112.6384 105.9751 112.126 113.044 117.6985 118.9929 123.308 120.1564 119.5284 120.3141 118.5218 119.3202 122.1577 120.9587 119.0125 120.0279 119.6647 119.7309 120.6041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -21.5268 -142.3928 98.0171 172.9108 52.0448 -67.5453 -173.5611 5.0213 -8.5542 170.0283 -56.1299 -175.9215 63.787 139.9081 20.1165 -100.175 2.3626 -176.1805 174.7399 -3.8031 157.5147 -24.3015 -14.8983 163.2856 -25.4564 -146.1769 87.8218 -151.8337 87.4458 -38.5555 87.4699 -33.2506 -159.2519 28.1202 147.1681 -90.0863 155.4444 -85.5078 37.2379 -84.5223 34.5255 157.2711 -26.6979 155.6366 -146.8814 35.4531 93.4445 -84.2211 -167.6819 13.7078 -44.0394 137.3502 75.5209 -103.0895 32.1261 -149.292 -84.867 93.7149 158.3453 -23.0728 -178.2389 1.9101 -0.5263 179.6228 178.1318 -1.8498 0.3956 -179.5859 0.4316 177.7903 -179.7147 -2.3559 -0.1609 179.6798 179.8209 -0.3385 -0.1849 -179.9616 -177.5481 2.6751 146.7957 -93.9321 25.7914 -35.7986 83.4735 -156.8029 0.0496 179.8261 -179.7911 -0.0146 -0.8898 178.8411 -179.21 0.5209 -178.9864 0.6348 -0.7955 178.8258 179.845 -0.3516 0.1174 179.9208 0.4555 -179.8791 -179.1627 0.5026 -0.4825 179.7301 179.72 -0.0675 0.2028 179.9884 -179.4591 0.3264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00090 0.00098 0.00183 0.00304 0.00362 0.00519 0.00710 0.00835 0.01370 0.01526 0.01646 0.01712 0.01732 0.01765 0.01906 0.01932 0.02084 0.02235 0.02276 0.02356 0.02396 0.02467 0.02651 0.02776 0.02789 0.02860 0.02866 0.03206 0.03238 0.03813 0.04082 0.04196 0.04582 0.04622 0.05060 0.05448 0.05965 0.05999 0.06389 0.07383 0.08797 0.10467 0.11033 0.11095 0.11181 0.11875 0.11907 0.12119 0.12162 0.12200 0.12332 0.12949 0.13271 0.14229 0.14248 0.15702 0.17228 0.17564 0.18122 0.18459 0.18780 0.19011 0.19131 0.19184 0.19430 0.20016 0.20483 0.20616 0.21574 0.22208 0.22701 0.23455 0.23839 0.23879 0.24442 0.24678 0.25476 0.26288 0.28644 0.29303 0.30286 0.30786 0.31359 0.31733 0.32706 0.32817 0.32899 0.33178 0.33304 0.33739 0.34176 0.34339 0.34664 0.34741 0.35779 0.35837 0.35937 0.36070 0.36088 0.36191 0.36342 0.36541 0.37384 0.37859 0.38322 0.39653 0.42548 0.42721 0.43080 0.43699 0.44058 0.46062 0.46184 0.46572 0.47037 0.47688 0.49896 0.50396 0.51000 0.53260 0.71388 0.74716 Angle between quadratic step and forces= 79.29 degrees. 1 2 0.00014158 0.00000001 0.00000001 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 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56357 2.58024 2.56011 2.58148 2.33680 2.32429 2.76190 2.53699 2.74696 2.57122 2.66131 1.91332 2.90788 2.91398 2.86065 2.06848 2.90025 2.88074 2.06921 2.06017 2.07036 2.64021 2.64767 2.06232 2.05709 2.06807 2.63553 2.04387 2.63321 2.04811 2.63486 2.83348 2.63004 2.04759 2.04626 2.64252 2.64558 2.60738 2.63453 2.03855 2.63655 2.04661 2.63375 2.04742 2.04674 1.97937 2.10767 2.16576 2.23016 2.02782 2.01824 1.79630 2.02944 1.86665 2.00352 1.87339 1.88469 1.81187 2.00484 1.93448 1.92802 1.84807 1.92711 1.80292 1.92395 1.91892 1.97023 1.95261 1.89393 2.21054 2.18305 1.88930 2.11780 2.10048 2.06421 2.16459 2.12270 1.99561 1.91251 1.90909 1.92763 1.90750 1.89996 1.90701 2.10131 2.10760 2.07427 2.11410 2.09352 2.07556 2.11359 2.08584 2.08284 2.10120 2.09123 2.09075 2.07192 2.10487 2.10638 2.05618 2.17784 2.04876 1.84739 1.86169 1.96591 1.84961 1.95697 1.97299 2.05423 2.07682 2.15213 2.09712 2.08616 2.09988 2.06860 2.08253 2.13205 2.11113 2.07716 2.09488 2.08854 2.08970 2.10494 -0.37571 -2.48522 1.71072 3.01786 0.90835 -1.17889 -3.02921 0.08764 -0.14930 2.96755 -0.97965 -3.07041 1.11329 2.44186 0.35110 -1.74838 0.04123 -3.07493 3.04979 -0.06638 2.74915 -0.42414 -0.26002 2.84987 -0.44430 -2.55127 1.53278 -2.65000 1.52622 -0.67292 1.52664 -0.58033 -2.77947 0.49079 2.56857 -1.57230 2.71302 -1.49239 0.64992 -1.47519 0.60258 2.74490 -0.46597 2.71637 -2.56356 0.61877 1.63091 -1.46994 -2.92660 0.23925 -0.76863 2.39721 1.31809 -1.79925 0.56071 -2.60564 -1.48121 1.63563 2.76365 -0.40270 -3.11086 0.03334 -0.00919 3.13501 3.10899 -0.03228 0.00690 -3.13437 0.00753 3.10303 -3.13661 -0.04112 -0.00281 3.13600 3.13847 -0.00591 -0.00323 -3.14092 -3.09880 0.04669 2.56207 -1.63943 0.45015 -0.62480 1.45689 -2.73673 0.00087 3.13856 -3.13795 -0.00025 -0.01553 3.12137 -3.12780 0.00909 -3.12390 0.01108 -0.01388 3.12110 3.13889 -0.00614 0.00205 3.14021 0.00795 -3.13948 -3.12698 0.00877 -0.00842 3.13688 3.13671 -0.00118 0.00354 3.14139 -3.13215 0.00570 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 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 0.00005 0.00005 0.00004 -0.00011 -0.00011 -0.00012 -0.00007 -0.00009 0.00010 0.00008 -0.00008 -0.00008 -0.00008 -0.00025 -0.00026 -0.00025 -0.00005 -0.00003 0.00000 0.00002 0.00017 0.00018 0.00012 0.00013 -0.00006 -0.00008 -0.00007 -0.00004 -0.00006 -0.00006 -0.00007 -0.00009 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00019 0.00016 0.00021 0.00018 0.00021 0.00019 0.00007 0.00009 0.00009 0.00010 0.00009 0.00011 -0.00004 -0.00006 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00008 -0.00003 -0.00006 0.00006 0.00006 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 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 0.00005 0.00005 0.00004 -0.00011 -0.00011 -0.00012 -0.00007 -0.00009 0.00010 0.00008 -0.00008 -0.00008 -0.00008 -0.00025 -0.00026 -0.00025 -0.00005 -0.00003 0.00000 0.00002 0.00017 0.00018 0.00012 0.00013 -0.00006 -0.00008 -0.00007 -0.00004 -0.00006 -0.00006 -0.00007 -0.00009 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00019 0.00016 0.00021 0.00018 0.00021 0.00019 0.00007 0.00009 0.00009 0.00010 0.00009 0.00011 -0.00004 -0.00006 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00008 -0.00003 -0.00006 0.00006 0.00006 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 2.56356 2.58023 2.56012 2.58148 2.33680 2.32429 2.76190 2.53698 2.74696 2.57122 2.66131 1.91332 2.90787 2.91399 2.86065 2.06848 2.90025 2.88072 2.06921 2.06017 2.07036 2.64019 2.64768 2.06232 2.05709 2.06807 2.63554 2.04387 2.63319 2.04811 2.63485 2.83347 2.63005 2.04759 2.04626 2.64252 2.64559 2.60739 2.63453 2.03855 2.63655 2.04661 2.63375 2.04742 2.04674 1.97938 2.10767 2.16578 2.23016 2.02782 2.01824 1.79629 2.02945 1.86665 2.00351 1.87339 1.88470 1.81187 2.00484 1.93447 1.92804 1.84807 1.92711 1.80292 1.92395 1.91893 1.97023 1.95260 1.89393 2.21055 2.18305 1.88930 2.11783 2.10046 2.06420 2.16459 2.12269 1.99561 1.91252 1.90909 1.92763 1.90750 1.89996 1.90701 2.10131 2.10761 2.07427 2.11411 2.09352 2.07556 2.11359 2.08584 2.08284 2.10120 2.09123 2.09075 2.07192 2.10488 2.10638 2.05618 2.17784 2.04875 1.84740 1.86169 1.96592 1.84961 1.95697 1.97298 2.05423 2.07681 2.15213 2.09713 2.08616 2.09988 2.06860 2.08253 2.13205 2.11113 2.07716 2.09488 2.08854 2.08970 2.10494 -0.37566 -2.48517 1.71077 3.01775 0.90824 -1.17901 -3.02928 0.08755 -0.14920 2.96763 -0.97973 -3.07049 1.11322 2.44160 0.35084 -1.74864 0.04119 -3.07496 3.04979 -0.06636 2.74932 -0.42396 -0.25991 2.85000 -0.44436 -2.55135 1.53270 -2.65004 1.52616 -0.67298 1.52657 -0.58042 -2.77955 0.49080 2.56857 -1.57230 2.71302 -1.49239 0.64992 -1.47518 0.60259 2.74490 -0.46578 2.71654 -2.56335 0.61896 1.63113 -1.46975 -2.92653 0.23934 -0.76855 2.39732 1.31818 -1.79914 0.56066 -2.60570 -1.48126 1.63556 2.76359 -0.40276 -3.11091 0.03326 -0.00922 3.13495 3.10905 -0.03222 0.00694 -3.13433 0.00753 3.10302 -3.13659 -0.04110 -0.00282 3.13600 3.13846 -0.00591 -0.00320 -3.14090 -3.09876 0.04672 2.56209 -1.63939 0.45016 -0.62480 1.45691 -2.73672 0.00085 3.13854 -3.13797 -0.00027 -0.01552 3.12139 -3.12780 0.00910 -3.12392 0.01106 -0.01389 3.12110 3.13889 -0.00614 0.00204 3.14019 0.00794 -3.13949 -3.12699 0.00877 -0.00842 3.13688 3.13671 -0.00117 0.00355 3.14140 -3.13215 0.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000748 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.287154e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3566 1.3654 1.3547 1.3661 1.2366 1.23 1.4615 1.3425 1.4536 1.3606 1.4083 1.0125 1.5388 1.542 1.5138 1.0946 1.5347 1.5244 1.095 1.0902 1.0956 1.3971 1.4011 1.0913 1.0886 1.0944 1.3947 1.0816 1.3934 1.0838 1.3943 1.4994 1.3918 1.0835 1.0828 1.3984 1.4 1.3798 1.3941 1.0788 1.3952 1.083 1.3937 1.0834 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.4098 120.7603 124.0888 127.7788 116.1856 115.6366 102.9205 116.2786 106.951 114.7932 107.3374 107.9847 103.8126 114.8687 110.8376 110.4674 105.8869 110.4153 103.2997 110.2341 109.9462 112.886 111.8762 108.5143 126.6548 125.0797 108.2492 121.3413 120.3487 118.2703 124.0219 121.6216 114.34 109.5789 109.3827 110.445 109.2915 108.8596 109.2635 120.3962 120.7565 118.8472 121.1292 119.95 118.9208 121.1001 119.5101 119.3378 120.3901 119.8184 119.7913 118.7123 120.6004 120.6869 117.8102 124.7811 117.3851 105.8474 106.667 112.6384 105.9751 112.126 113.044 117.6985 118.9929 123.308 120.1564 119.5284 120.3141 118.5218 119.3202 122.1577 120.9587 119.0125 120.0279 119.6647 119.7309 120.6041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 -21.5268 -142.3928 98.0171 172.9108 52.0448 -67.5453 -173.5611 5.0213 -8.5542 170.0283 -56.1299 -175.9215 63.787 139.9081 20.1165 -100.175 2.3626 -176.1805 174.7399 -3.8031 157.5147 -24.3015 -14.8983 163.2856 -25.4564 -146.1769 87.8218 -151.8337 87.4458 -38.5555 87.4699 -33.2506 -159.2519 28.1202 147.1681 -90.0863 155.4444 -85.5078 37.2379 -84.5223 34.5255 157.2711 -26.6979 155.6366 -146.8814 35.4531 93.4445 -84.2211 -167.6819 13.7078 -44.0394 137.3502 75.5209 -103.0895 32.1261 -149.292 -84.867 93.7149 158.3453 -23.0728 -178.2389 1.9101 -0.5263 179.6228 178.1318 -1.8498 0.3956 -179.5859 0.4316 177.7903 -179.7147 -2.3559 -0.1609 179.6798 179.8209 -0.3385 -0.1849 -179.9616 -177.5481 2.6751 146.7957 -93.9321 25.7914 -35.7986 83.4735 -156.8029 0.0496 179.8261 -179.7911 -0.0146 -0.8898 178.8411 -179.21 0.5209 -178.9864 0.6348 -0.7955 178.8258 179.845 -0.3516 0.1174 179.9208 0.4555 -179.8791 -179.1627 0.5026 -0.4825 179.7301 179.72 -0.0675 0.2028 179.9884 -179.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 717 A 690 A 690 1100 717 98 98 2478.7428590037 43 43 43 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 -0.0459652911 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.171699 0.000000 2.174828 2.172065 0.000000 8.008600 7.616373 5.914079 0.000000 8.662106 8.315393 7.086940 4.511003 0.000000 7.038959 5.865157 5.394055 4.845127 3.652964 0.000000 8.153278 7.916955 7.060498 6.375560 2.305139 3.993110 0.000000 6.575060 5.846725 4.587746 2.690681 3.319854 2.288413 4.497466 0.000000 6.099024 5.650756 5.119680 6.175263 3.610874 2.915757 2.356012 3.731979 0.000000 6.367943 5.949966 4.943864 4.696554 2.462926 2.408898 2.334146 2.425888 1.538785 0.000000 7.179346 7.008122 6.395609 6.998772 3.537027 4.114509 1.461536 4.827257 1.542012 2.409727 0.000000 7.810465 7.479827 6.418539 5.049942 1.236581 3.196424 1.342519 3.272530 2.418878 1.534744 2.344691 0.000000 4.753831 4.473306 4.156369 6.733138 4.932363 3.771897 3.712506 4.343038 1.513789 2.592688 2.574314 3.776645 0.000000 6.552733 5.713595 4.815672 3.989621 2.950564 1.229961 3.540496 1.360634 2.581607 1.524421 3.741592 2.513065 3.422113 0.000000 9.464579 9.334658 8.441915 7.316683 2.907785 5.281553 1.453629 5.741810 3.752973 3.740095 2.534225 2.470418 5.033623 4.878175 0.000000 3.594462 3.252247 2.771812 6.187686 5.430678 3.843538 4.726480 3.954990 2.538442 2.987061 3.810140 4.439103 1.397138 3.387958 6.115642 0.000000 4.965468 4.917610 4.963304 8.101832 6.011663 5.010806 4.382457 5.742446 2.529399 3.851269 2.981845 4.797032 1.401085 4.780102 5.491013 2.401938 0.000000 2.377907 2.377976 2.381986 7.164979 6.788988 5.104762 6.000096 5.137596 3.818506 4.365894 4.945763 5.796061 2.422580 4.715437 7.338279 1.394661 2.766597 0.000000 4.174028 4.390447 4.758297 8.870033 7.263931 6.033287 5.737144 6.612952 3.817693 4.999968 4.346108 6.077335 2.433778 5.798108 6.830613 2.783444 1.393434 2.396999 0.000000 2.809259 3.162386 3.629974 8.466271 7.612041 6.084553 6.441731 6.370048 4.335106 5.220672 5.179094 6.511943 2.821824 5.783809 7.662976 2.428594 2.416774 1.394309 1.391758 0.000000 7.200059 6.239653 5.083354 2.365880 4.369083 2.913395 5.780658 1.408305 5.009172 3.792794 6.164359 4.530559 5.547134 2.486446 6.968320 4.992900 6.941841 6.031558 7.721785 7.338856 0.000000 1.356583 1.365403 1.354750 7.077127 7.613133 5.720826 7.180855 5.401563 5.037183 5.269003 6.272184 6.766238 3.790011 5.309709 8.556634 2.500688 4.265311 1.499412 3.770008 2.498196 6.020675 0.000000 7.910139 7.160215 5.745068 1.366062 4.891796 4.246798 6.631552 2.403392 6.134192 4.770987 7.160294 5.309157 6.667381 3.677093 7.692841 6.052189 8.065699 7.017482 8.811957 8.360050 1.398363 6.857583 0.000000 7.468719 6.132075 5.422030 3.630822 5.345074 2.945238 6.531420 2.488503 5.508282 4.567536 6.793410 5.392611 5.965835 3.077186 7.760074 5.376323 7.302137 6.314401 8.016517 7.594090 1.399983 6.220783 2.390883 0.000000 8.778302 7.899459 6.607000 2.365811 6.138090 5.268106 7.940800 3.696876 7.413192 6.098513 8.484300 6.619796 7.907276 4.897243 8.974292 7.212151 9.300979 8.083289 9.989785 9.452908 2.445039 7.755821 1.379768 2.801464 0.000000 8.383282 6.973948 6.326252 4.109856 6.504977 4.271310 7.857984 3.743094 6.901464 5.938514 8.177506 6.686525 7.323686 4.454493 9.034290 6.652672 8.646641 7.479498 9.295683 8.782388 2.421682 7.196582 2.743838 1.394134 2.411188 0.000000 8.999482 7.814398 6.871520 3.632326 6.852163 5.272794 8.486539 4.219940 7.745306 6.595248 8.936209 7.221950 8.194953 5.210127 9.584614 7.474552 9.560880 8.290546 10.209230 9.645150 2.814448 7.910451 2.385112 2.425929 1.395204 1.393719 0.000000 6.606822 5.815339 5.593883 6.533415 3.942366 2.451767 2.773174 3.934927 1.094591 2.132638 2.140536 2.850852 2.124362 2.613826 4.088390 3.050496 2.973924 4.278481 4.228233 4.768940 5.038113 5.446930 6.286154 5.283964 7.474250 6.646571 7.627444 0.000000 5.849586 5.758786 4.427496 4.376140 2.842204 3.264471 2.903012 2.517138 2.183018 1.094977 2.890704 2.115290 2.733013 2.165027 4.190445 2.839266 3.965017 4.094044 4.944966 5.009958 3.914163 4.882558 4.681701 4.886931 6.047509 6.209278 6.707267 3.032896 0.000000 7.760326 7.485037 7.142866 7.970023 4.325009 4.610516 2.103986 5.692045 2.207684 3.335586 1.090193 3.191745 3.073309 4.491393 2.775223 4.430668 3.103635 5.457557 4.454882 5.484260 6.967529 6.861794 8.040600 7.452488 9.328920 8.826274 9.679926 2.371783 3.935279 0.000000 6.922792 7.086158 6.338607 7.277194 4.038147 4.958275 2.104492 5.309196 2.199334 2.924305 1.095588 2.922840 2.716603 4.397977 2.878908 3.881728 2.882804 4.847151 4.098813 4.952749 6.700596 6.186855 7.592737 7.449624 8.952310 8.834661 9.511199 3.044190 3.010467 1.774085 0.000000 9.955524 9.727025 9.048408 8.228093 3.787976 5.651996 2.089798 6.468836 4.089299 4.393551 2.789956 3.264461 5.340838 5.458048 1.091332 6.550743 5.607714 7.731812 6.955336 7.922453 7.663200 9.032689 8.491516 8.315220 9.745485 9.593166 10.247745 4.217373 4.980129 2.586838 3.250961 0.000000 10.127396 9.924136 8.921122 7.014416 2.541341 5.401689 2.085261 5.719246 4.418803 4.079103 3.430811 2.595728 5.795443 4.998222 1.088566 6.758294 6.408448 8.046422 7.758106 8.500809 6.827186 9.170396 7.425684 7.654099 8.645628 8.844530 9.294932 4.675762 4.540590 3.742169 3.839172 1.777904 0.000000 9.481748 9.599998 8.596282 7.665773 3.486561 6.070567 2.102871 6.266999 4.207051 4.211122 2.857464 3.064326 5.282261 5.513547 1.094375 6.348487 5.609804 7.472767 6.861140 7.711651 7.556056 8.699983 8.192163 8.456638 9.510600 9.744314 10.223926 4.748572 4.408881 3.174555 2.773840 1.777863 1.780080 0.000000 6.019480 5.966707 6.023336 8.700139 6.054035 5.392525 4.118159 6.318833 2.732064 4.183163 2.658580 4.819423 2.157290 5.238060 5.022019 3.389289 1.083811 3.850278 2.139390 3.389976 7.564276 5.348896 8.700054 7.936273 9.963580 9.303892 10.235118 3.068112 4.430716 2.448631 2.572887 4.968409 6.015765 5.124779 0.000000 6.493570 6.099143 4.539890 2.287596 3.166355 3.152361 4.453070 1.012487 3.916788 2.483748 4.833008 3.205799 4.464631 2.022941 5.620523 4.063645 5.832767 5.198627 6.673955 6.417118 2.059687 5.449554 2.534708 3.340934 3.908209 4.470987 4.704080 4.366526 2.168879 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9.242738 11.208554 10.599478 3.897531 8.772604 3.368795 3.408092 2.149067 2.156973 1.083087 8.660967 7.786473 10.737202 10.593246 11.270616 10.290905 11.268878 11.281704 5.765103 12.276141 11.262912 4.297730 2.508887 2.487316 0.000000 3.889629 3.343355 2.428849 5.183051 4.992814 3.270628 4.765830 3.001523 2.761879 2.650209 4.152202 4.177979 2.160395 2.682065 6.194725 1.081568 3.393001 2.137854 3.864662 3.396635 3.962237 2.679421 4.993578 4.403581 6.137292 5.663587 6.424204 3.214332 2.450585 4.898885 4.335848 6.737336 6.681399 6.499271 4.299744 3.147112 4.948198 4.287099 4.063678 6.974555 6.241403 7.439458 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 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0.1953644 0.1406103 0.0912316 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= 690 RedAO= T EigKep= 1.33D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 9.50D-07 NBFU= 686 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= 713 713 713 713 713 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.48978417468 -1393.48978417480 -0.000000000111 -1393.48978417 2 1.388213687109e+03 -8.224250192023e+03 2.963833781195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13354 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.76D-14 1.00D-09 XBig12= 2.93D+02 6.24D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.76D-14 1.00D-09 XBig12= 4.78D+01 1.19D+00. 129 vectors produced by pass 2 Test12= 5.76D-14 1.00D-09 XBig12= 3.88D-01 4.29D-02. 129 vectors produced by pass 3 Test12= 5.76D-14 1.00D-09 XBig12= 1.44D-03 3.06D-03. 129 vectors produced by pass 4 Test12= 5.76D-14 1.00D-09 XBig12= 4.78D-06 1.83D-04. 121 vectors produced by pass 5 Test12= 5.76D-14 1.00D-09 XBig12= 8.98D-09 5.56D-06. 54 vectors produced by pass 6 Test12= 5.76D-14 1.00D-09 XBig12= 1.33D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 5.76D-14 1.00D-09 XBig12= 1.88D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 823 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.935 49.493 349.822 24.748 -0.289 287.970 412.495 48.477 354.240 27.639 1.023 319.423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57111.400S Thu May 4 15:51:22 2023 -24.72228 -24.72118 -24.71729 -24.70449 -19.11616 -19.10763 -14.36977 -14.35730 -10.43706 -10.30062 -10.28735 -10.26905 -10.23879 -10.20994 -10.20804 -10.20293 -10.19990 -10.19772 -10.19753 -10.19224 -10.19094 -10.18778 -10.18610 -10.18603 -10.18547 -10.18376 -10.18143 -1.32467 -1.24051 -1.23916 -1.23373 -1.06759 -1.05325 -0.96412 -0.96195 -0.88554 -0.87026 -0.83269 -0.79561 -0.77522 -0.76355 -0.76121 -0.73315 -0.71294 -0.70830 -0.66835 -0.64680 -0.63872 -0.63090 -0.61281 -0.60379 -0.59454 -0.58998 -0.57651 -0.56123 -0.55051 -0.53285 -0.52302 -0.51644 -0.50115 -0.49720 -0.49036 -0.48616 -0.48365 -0.48199 -0.47458 -0.47271 -0.46694 -0.45603 -0.44686 -0.44622 -0.44517 -0.44333 -0.43769 -0.42963 -0.42523 -0.42197 -0.42121 -0.41486 -0.40587 -0.39595 -0.39523 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3.40193 3.40725 3.43791 3.48505 3.50117 3.51364 3.51656 3.51796 3.53462 3.56762 3.60294 3.60414 3.63409 3.69076 3.71266 3.72876 3.73217 3.74420 3.75184 3.75736 3.76435 3.77708 3.77877 3.78000 3.79002 3.80350 3.82061 3.84665 3.89429 3.90978 3.91978 3.93163 3.94970 3.95708 3.96901 3.97801 4.01134 4.03843 4.04141 4.05621 4.09151 4.09890 4.10293 4.10928 4.15299 4.16014 4.17326 4.17681 4.21166 4.25581 4.28129 4.49419 4.70212 4.80747 4.83824 4.85155 4.89991 4.90780 4.90881 4.92940 4.97744 5.08236 5.09026 5.14543 5.26891 5.29879 5.77919 5.82463 6.32215 6.32848 6.34955 6.36669 6.38873 6.39134 6.41212 6.46935 6.47186 6.71985 6.73493 6.73979 23.49699 23.57731 23.63177 23.84637 23.85738 23.89579 23.90712 23.90946 23.92330 23.94813 23.95159 23.95402 23.96473 24.04707 24.06936 24.08969 24.09061 24.18124 24.18610 35.55970 35.64484 50.02647 50.06397 66.75227 66.76321 66.80435 66.81510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.130683 -0.100946 -0.144374 -0.200668 -0.515811 -0.379622 0.015946 0.172069 0.076313 -0.064842 -0.744151 0.005564 0.274304 -0.419737 -0.214656 -0.200136 -0.250413 -0.155866 -0.319319 -0.420076 0.206114 0.942259 -0.883029 0.653600 0.142023 -0.422756 -0.162536 0.245852 0.248534 0.202091 0.200093 0.183483 0.180978 0.185546 0.174669 0.350447 0.173140 0.179106 0.181680 0.178811 0.170771 0.174988 0.211239 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F O O N N C C C C C C C C C C C C C C C C C C C -0.130683 -0.100946 -0.144374 -0.200668 -0.515811 -0.379622 0.015946 0.522517 0.322165 0.183692 -0.341967 0.005564 0.274304 -0.419737 0.335352 0.011103 -0.075744 -0.155866 -0.146179 -0.240970 0.206114 0.942259 -0.883029 0.835280 0.320835 -0.251985 0.012452 -0.00000 2.61917534e+00 1.11060232e+00 -4.03937744e-01 4.01934536e+02 4.94930426e+01 3.49822174e+02 2.47476595e+01 -2.88709276e-01 2.87969819e+02 -6.9224 -0.0006 0.0003 0.0006 7.5158 8.0267 11.2517 15.0351 21.1184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5361 13.5340 20.9843 30.9421 46.9754 62.9492 66.4279 76.5041 111.7560 113.3230 125.1168 136.4767 160.7553 164.3754 202.1478 224.2859 233.0260 249.5324 263.1937 303.0597 316.9066 323.6158 329.2243 339.5624 374.5549 421.8182 437.2208 461.8655 472.1236 476.8311 520.1843 540.5606 547.0471 564.9818 576.4487 578.6769 598.1141 604.1105 631.0155 654.2267 663.7348 677.3451 710.4350 723.2464 735.8556 762.4733 765.4083 773.2477 812.9595 828.7709 849.4615 872.7484 881.9700 905.7366 927.7689 943.3827 960.2470 967.4773 998.6188 998.9167 1009.5817 1015.8709 1019.4445 1034.8548 1053.6170 1067.2922 1071.0913 1094.1024 1105.2406 1116.1097 1127.8309 1144.7617 1156.2439 1173.1324 1190.6713 1200.0744 1202.6119 1230.1413 1238.9740 1250.2330 1272.5631 1279.3358 1294.9601 1305.1467 1312.1450 1318.5994 1330.8438 1345.3872 1363.5461 1372.9650 1406.6219 1439.8818 1462.0564 1467.9022 1474.6976 1475.3649 1500.3388 1509.2904 1522.6283 1525.4047 1566.6576 1627.2591 1635.0932 1645.1622 1651.9064 1654.7234 1684.6735 3028.3619 3035.4429 3043.8077 3055.1150 3101.9022 3106.3545 3150.2336 3179.7298 3183.6907 3192.3123 3196.0332 3204.3261 3206.9723 3213.0467 3243.0049 3594.9296 8.5782 6.7155 6.3226 16.4071 6.5504 5.4542 6.1872 6.5753 3.8169 1.3230 5.5223 7.0835 5.0922 3.7249 5.6776 2.6465 5.9294 5.5144 7.2299 9.3028 5.5639 4.5653 4.5385 7.4589 9.0189 4.5773 5.0040 3.2072 6.0407 5.8339 7.2432 4.0660 4.9581 3.5367 6.8032 1.8346 3.9634 5.7589 4.2382 7.2572 5.7196 8.2633 2.0427 5.5213 4.3321 2.5830 1.7496 6.0891 1.6722 4.7849 4.5315 1.5277 5.9776 2.1079 1.9672 1.4304 1.4504 2.9651 2.6602 1.3499 1.3536 6.0614 3.1313 8.7308 2.0309 2.7362 5.7085 2.6004 3.6918 2.3428 1.9496 1.3430 2.1380 1.2710 1.7701 1.7158 1.4571 1.6538 1.4280 1.2909 1.9894 2.8246 1.6936 1.8910 2.2757 2.8812 3.8563 3.3663 2.0215 1.3592 1.7412 1.3745 1.5061 3.1775 1.9620 1.1549 1.1910 2.5579 1.4878 2.2085 2.5558 5.5305 4.2050 7.4431 5.1686 6.5618 4.1038 1.0684 1.0398 1.0806 1.0834 1.0993 1.0993 1.1026 1.0881 1.0882 1.0924 1.0923 1.0964 1.0970 1.0901 1.0928 1.0780 0.0003 0.0007 0.0016 0.0093 0.0085 0.0127 0.0161 0.0227 0.0281 0.0100 0.0509 0.0777 0.0775 0.0593 0.1367 0.0784 0.1897 0.2023 0.2951 0.5034 0.3292 0.2817 0.2898 0.5067 0.7455 0.4799 0.5636 0.4031 0.7933 0.7815 1.1548 0.7000 0.8742 0.6651 1.3319 0.3620 0.8354 1.2383 0.9943 1.8301 1.4846 2.2337 0.6074 1.7016 1.3821 0.8848 0.6039 2.1451 0.6512 1.9364 1.9266 0.6856 2.7396 1.0189 0.9977 0.7500 0.7880 1.6352 1.5630 0.7936 0.8129 3.6855 1.9174 5.5089 1.3283 1.8364 3.8586 1.8340 2.6570 1.7195 1.4611 1.0369 1.6840 1.0306 1.4785 1.4559 1.2416 1.4745 1.2916 1.1888 1.8981 2.7238 1.6733 1.8979 2.3085 2.9515 4.0241 3.5901 2.2144 1.5095 2.0298 1.6790 1.8968 4.0339 2.5139 1.4811 1.5796 3.4331 2.0322 3.0278 3.6960 8.6284 6.6238 11.8692 8.3098 10.5858 6.8623 5.7730 5.6449 5.8985 5.9577 6.2321 6.2497 6.4470 6.4818 6.4987 6.5588 6.5741 6.6326 6.6476 6.6307 6.7717 8.2080 1.7352 0.9367 2.1013 0.0885 13.1670 1.6705 4.5377 13.7872 3.1099 0.4232 0.3589 10.3569 5.1542 1.8143 2.5809 5.9842 0.0323 1.6763 17.8891 0.8905 4.9105 12.1974 2.1944 17.6065 6.8152 8.6055 5.2578 12.1221 19.6052 1.8148 6.8953 31.1750 34.3471 14.9551 10.9270 85.2015 15.0590 6.2629 0.8052 16.5616 0.4019 28.8158 58.4712 25.2624 4.9882 74.3003 95.1931 14.0261 81.3170 37.2635 14.0408 2.5868 54.8283 28.9318 29.7089 18.2483 2.3413 21.6938 5.6577 0.9713 4.3773 5.0164 66.9427 428.6151 30.8639 31.1014 353.4517 29.8591 193.2800 82.4724 24.2018 30.6690 55.0507 20.3503 60.1677 48.2824 54.9002 39.4125 28.0180 9.5979 60.1609 209.8474 147.2290 58.4165 315.9634 195.6027 22.0184 93.4480 114.0747 4.7217 41.2253 61.4266 93.4147 14.5716 133.6064 99.4534 14.1604 125.9426 77.8658 49.3111 652.8962 9.8148 91.8893 687.9107 24.8870 756.8647 316.9482 58.0050 64.8611 4.3130 10.3038 41.1363 19.6631 7.8553 4.0013 2.9273 8.9812 11.1298 5.6443 1.9015 0.5915 1.1715 158.5144 0.12 -0.05 0.12 0.08 0.03 0.10 0.11 -0.06 0.05 -0.19 0.31 0.07 -0.04 -0.10 -0.02 0.08 -0.18 -0.01 -0.05 -0.05 0.00 -0.03 -0.01 -0.03 0.00 -0.03 -0.01 0.01 -0.06 -0.01 -0.04 -0.02 -0.00 -0.03 -0.07 -0.01 0.03 -0.00 -0.02 0.02 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8731,.093,3.1613;-2.629,-1.6844,3.0659;-1.7271,.2811,2.8625;3.5473,2.3438,1.1591;2.02,1.5669,-3.0138;1.5452,-1.476,-1.0491;.0484,.8246,-3.9494;1.9416,.455,.1134;-.9114,-.3571,-2.1513;.278,.4819,-1.652;-1.2385,.2854,-3.5144;.9126,1.0215,-2.9411;-2.0889,-.4785,-1.2078;1.3073,-.2887,-.8332;.2069,1.3881,-5.28;-1.926,-.3696,.1755;-3.3695,-.753,-1.7056;-3.0187,-.5211,1.0288;-4.4578,-.9063,-.849;-4.2914,-.792,.5281;2.9852,.0535,.9696;-2.8127,-.4498,2.5123;3.8038,1.0492,1.5117;3.2431,-1.2693,1.3486;4.8429,.786,2.3805;4.2924,-1.556,2.2206;5.0941,-.5394,2.7365;-.531,-1.3644,-2.3484;-.0701,1.3605,-1.0988;-1.6118,-.434,-4.2435;-1.97,1.0954,-3.4189;-.0825,.6477,-6.0276;1.2482,1.6658,-5.4331;-.4242,2.2745,-5.3973;-3.5256,-.8498,-2.7737;1.7119,1.4408,.135;-5.4399,-1.1132,-1.2573;-5.1343,-.9074,1.198;2.6206,-2.0629,.9661;5.4373,1.6076,2.7607;4.4767,-2.5865,2.5001;5.9077,-.7687,3.4137;-.9541,-.1647,.6035; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] 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 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8731,.093,3.1613;-2.629,-1.6844,3.0659;-1.7271,.2811,2.8625;3.5473,2.3438,1.1591;2.02,1.5669,-3.0138;1.5452,-1.476,-1.0491;.0484,.8246,-3.9494;1.9416,.455,.1134;-.9114,-.3571,-2.1513;.278,.4819,-1.652;-1.2385,.2854,-3.5144;.9126,1.0215,-2.9411;-2.0889,-.4785,-1.2078;1.3073,-.2887,-.8332;.2069,1.3881,-5.28;-1.926,-.3696,.1755;-3.3695,-.753,-1.7056;-3.0187,-.5211,1.0288;-4.4578,-.9063,-.849;-4.2914,-.792,.5281;2.9852,.0535,.9696;-2.8127,-.4498,2.5123;3.8038,1.0492,1.5117;3.2431,-1.2693,1.3486;4.8429,.786,2.3805;4.2924,-1.556,2.2206;5.0941,-.5394,2.7365;-.531,-1.3644,-2.3484;-.0701,1.3605,-1.0988;-1.6118,-.434,-4.2435;-1.97,1.0954,-3.4189;-.0825,.6477,-6.0276;1.2482,1.6658,-5.4331;-.4242,2.2745,-5.3973;-3.5256,-.8498,-2.7737;1.7119,1.4408,.135;-5.4399,-1.1132,-1.2573;-5.1343,-.9074,1.198;2.6206,-2.0629,.9661;5.4373,1.6076,2.7607;4.4767,-2.5865,2.5001;5.9077,-.7687,3.4137;-.9541,-.1647,.6035; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 717 A 690 A 690 1100 717 98 98 2478.7428590037 43 43 43 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 -0.0459652911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171699 0.000000 2.174828 2.172065 0.000000 8.008600 7.616373 5.914079 0.000000 8.662106 8.315393 7.086940 4.511003 0.000000 7.038959 5.865157 5.394055 4.845127 3.652964 0.000000 8.153278 7.916955 7.060498 6.375560 2.305139 3.993110 0.000000 6.575060 5.846725 4.587746 2.690681 3.319854 2.288413 4.497466 0.000000 6.099024 5.650756 5.119680 6.175263 3.610874 2.915757 2.356012 3.731979 0.000000 6.367943 5.949966 4.943864 4.696554 2.462926 2.408898 2.334146 2.425888 1.538785 0.000000 7.179346 7.008122 6.395609 6.998772 3.537027 4.114509 1.461536 4.827257 1.542012 2.409727 0.000000 7.810465 7.479827 6.418539 5.049942 1.236581 3.196424 1.342519 3.272530 2.418878 1.534744 2.344691 0.000000 4.753831 4.473306 4.156369 6.733138 4.932363 3.771897 3.712506 4.343038 1.513789 2.592688 2.574314 3.776645 0.000000 6.552733 5.713595 4.815672 3.989621 2.950564 1.229961 3.540496 1.360634 2.581607 1.524421 3.741592 2.513065 3.422113 0.000000 9.464579 9.334658 8.441915 7.316683 2.907785 5.281553 1.453629 5.741810 3.752973 3.740095 2.534225 2.470418 5.033623 4.878175 0.000000 3.594462 3.252247 2.771812 6.187686 5.430678 3.843538 4.726480 3.954990 2.538442 2.987061 3.810140 4.439103 1.397138 3.387958 6.115642 0.000000 4.965468 4.917610 4.963304 8.101832 6.011663 5.010806 4.382457 5.742446 2.529399 3.851269 2.981845 4.797032 1.401085 4.780102 5.491013 2.401938 0.000000 2.377907 2.377976 2.381986 7.164979 6.788988 5.104762 6.000096 5.137596 3.818506 4.365894 4.945763 5.796061 2.422580 4.715437 7.338279 1.394661 2.766597 0.000000 4.174028 4.390447 4.758297 8.870033 7.263931 6.033287 5.737144 6.612952 3.817693 4.999968 4.346108 6.077335 2.433778 5.798108 6.830613 2.783444 1.393434 2.396999 0.000000 2.809259 3.162386 3.629974 8.466271 7.612041 6.084553 6.441731 6.370048 4.335106 5.220672 5.179094 6.511943 2.821824 5.783809 7.662976 2.428594 2.416774 1.394309 1.391758 0.000000 7.200059 6.239653 5.083354 2.365880 4.369083 2.913395 5.780658 1.408305 5.009172 3.792794 6.164359 4.530559 5.547134 2.486446 6.968320 4.992900 6.941841 6.031558 7.721785 7.338856 0.000000 1.356583 1.365403 1.354750 7.077127 7.613133 5.720826 7.180855 5.401563 5.037183 5.269003 6.272184 6.766238 3.790011 5.309709 8.556634 2.500688 4.265311 1.499412 3.770008 2.498196 6.020675 0.000000 7.910139 7.160215 5.745068 1.366062 4.891796 4.246798 6.631552 2.403392 6.134192 4.770987 7.160294 5.309157 6.667381 3.677093 7.692841 6.052189 8.065699 7.017482 8.811957 8.360050 1.398363 6.857583 0.000000 7.468719 6.132075 5.422030 3.630822 5.345074 2.945238 6.531420 2.488503 5.508282 4.567536 6.793410 5.392611 5.965835 3.077186 7.760074 5.376323 7.302137 6.314401 8.016517 7.594090 1.399983 6.220783 2.390883 0.000000 8.778302 7.899459 6.607000 2.365811 6.138090 5.268106 7.940800 3.696876 7.413192 6.098513 8.484300 6.619796 7.907276 4.897243 8.974292 7.212151 9.300979 8.083289 9.989785 9.452908 2.445039 7.755821 1.379768 2.801464 0.000000 8.383282 6.973948 6.326252 4.109856 6.504977 4.271310 7.857984 3.743094 6.901464 5.938514 8.177506 6.686525 7.323686 4.454493 9.034290 6.652672 8.646641 7.479498 9.295683 8.782388 2.421682 7.196582 2.743838 1.394134 2.411188 0.000000 8.999482 7.814398 6.871520 3.632326 6.852163 5.272794 8.486539 4.219940 7.745306 6.595248 8.936209 7.221950 8.194953 5.210127 9.584614 7.474552 9.560880 8.290546 10.209230 9.645150 2.814448 7.910451 2.385112 2.425929 1.395204 1.393719 0.000000 6.606822 5.815339 5.593883 6.533415 3.942366 2.451767 2.773174 3.934927 1.094591 2.132638 2.140536 2.850852 2.124362 2.613826 4.088390 3.050496 2.973924 4.278481 4.228233 4.768940 5.038113 5.446930 6.286154 5.283964 7.474250 6.646571 7.627444 0.000000 5.849586 5.758786 4.427496 4.376140 2.842204 3.264471 2.903012 2.517138 2.183018 1.094977 2.890704 2.115290 2.733013 2.165027 4.190445 2.839266 3.965017 4.094044 4.944966 5.009958 3.914163 4.882558 4.681701 4.886931 6.047509 6.209278 6.707267 3.032896 0.000000 7.760326 7.485037 7.142866 7.970023 4.325009 4.610516 2.103986 5.692045 2.207684 3.335586 1.090193 3.191745 3.073309 4.491393 2.775223 4.430668 3.103635 5.457557 4.454882 5.484260 6.967529 6.861794 8.040600 7.452488 9.328920 8.826274 9.679926 2.371783 3.935279 0.000000 6.922792 7.086158 6.338607 7.277194 4.038147 4.958275 2.104492 5.309196 2.199334 2.924305 1.095588 2.922840 2.716603 4.397977 2.878908 3.881728 2.882804 4.847151 4.098813 4.952749 6.700596 6.186855 7.592737 7.449624 8.952310 8.834661 9.511199 3.044190 3.010467 1.774085 0.000000 9.955524 9.727025 9.048408 8.228093 3.787976 5.651996 2.089798 6.468836 4.089299 4.393551 2.789956 3.264461 5.340838 5.458048 1.091332 6.550743 5.607714 7.731812 6.955336 7.922453 7.663200 9.032689 8.491516 8.315220 9.745485 9.593166 10.247745 4.217373 4.980129 2.586838 3.250961 0.000000 10.127396 9.924136 8.921122 7.014416 2.541341 5.401689 2.085261 5.719246 4.418803 4.079103 3.430811 2.595728 5.795443 4.998222 1.088566 6.758294 6.408448 8.046422 7.758106 8.500809 6.827186 9.170396 7.425684 7.654099 8.645628 8.844530 9.294932 4.675762 4.540590 3.742169 3.839172 1.777904 0.000000 9.481748 9.599998 8.596282 7.665773 3.486561 6.070567 2.102871 6.266999 4.207051 4.211122 2.857464 3.064326 5.282261 5.513547 1.094375 6.348487 5.609804 7.472767 6.861140 7.711651 7.556056 8.699983 8.192163 8.456638 9.510600 9.744314 10.223926 4.748572 4.408881 3.174555 2.773840 1.777863 1.780080 0.000000 6.019480 5.966707 6.023336 8.700139 6.054035 5.392525 4.118159 6.318833 2.732064 4.183163 2.658580 4.819423 2.157290 5.238060 5.022019 3.389289 1.083811 3.850278 2.139390 3.389976 7.564276 5.348896 8.700054 7.936273 9.963580 9.303892 10.235118 3.068112 4.430716 2.448631 2.572887 4.968409 6.015765 5.124779 0.000000 6.493570 6.099143 4.539890 2.287596 3.166355 3.152361 4.453070 1.012487 3.916788 2.483748 4.833008 3.205799 4.464631 2.022941 5.620523 4.063645 5.832767 5.198627 6.673955 6.417118 2.059687 5.449554 2.534708 3.340934 3.908209 4.470987 4.704080 4.366526 2.168879 5.808051 5.128923 6.467395 5.591892 5.988708 6.413936 0.000000 4.840776 5.188173 5.718484 9.927735 8.119003 6.997631 6.412838 7.669687 4.677455 5.949330 4.970182 6.909844 3.410907 6.810620 7.370539 3.866945 2.148778 3.382184 1.083536 2.146984 8.792147 4.642409 9.888836 9.066933 11.071398 10.344510 11.280257 5.035010 5.914314 4.902423 4.646563 7.386412 8.360093 7.333093 2.456378 7.720685 0.000000 2.538877 3.220148 3.973903 9.270527 8.662857 7.070251 7.507104 7.287019 5.417922 6.272623 6.229528 7.577414 3.904643 6.782548 8.704126 3.409982 3.401355 2.157255 2.155864 1.082834 8.179315 2.706778 9.155128 8.386546 10.188730 9.504134 10.349976 5.828915 6.005409 6.499436 5.944713 8.952594 9.556621 8.706796 4.285568 7.315316 2.482743 0.000000 7.185814 5.666649 5.290936 4.507279 5.419878 2.358355 6.254286 2.743713 5.010297 4.338062 6.362549 5.262775 5.423687 2.847824 7.533207 4.915698 6.688463 5.846636 7.398394 7.041594 2.147632 5.874874 3.373881 1.078756 3.880131 2.150700 3.401995 4.626672 4.819024 6.907001 7.090602 7.972810 7.532313 8.281116 7.296136 3.713843 8.415317 7.843984 0.000000 9.441301 8.717522 7.286909 2.584430 6.710017 6.258697 8.641741 4.533994 8.264017 6.881720 9.256982 7.302553 8.760445 5.793883 9.594727 8.050520 10.152865 8.890117 10.828776 10.266021 3.411193 8.506308 2.130775 3.883934 1.083022 3.407528 2.174405 8.399746 6.729640 10.144828 9.660139 10.422316 9.202710 10.067536 10.816761 4.560812 11.910518 10.978440 4.962584 0.000000 8.794075 7.184981 6.844076 5.193250 7.327186 4.735300 8.534679 4.623125 7.458992 6.654623 8.779776 7.438157 7.829386 5.141529 9.724091 7.163241 9.089098 7.912685 9.688316 9.164537 3.396554 7.596064 3.827262 2.140709 3.394421 1.083450 2.151189 7.076534 7.014467 9.336942 9.494715 10.196414 9.562388 10.488858 9.739854 5.427386 10.706377 9.843032 2.464166 4.310578 0.000000 9.821891 8.592630 7.726299 4.510258 7.866463 6.280732 9.543866 5.302768 8.811257 7.675877 10.008865 8.278834 9.240579 6.279324 10.617512 8.485941 10.595916 9.242738 11.208554 10.599478 3.897531 8.772604 3.368795 3.408092 2.149067 2.156973 1.083087 8.660967 7.786473 10.737202 10.593246 11.270616 10.290905 11.268878 11.281704 5.765103 12.276141 11.262912 4.297730 2.508887 2.487316 0.000000 3.889629 3.343355 2.428849 5.183051 4.992814 3.270628 4.765830 3.001523 2.761879 2.650209 4.152202 4.177979 2.160395 2.682065 6.194725 1.081568 3.393001 2.137854 3.864662 3.396635 3.962237 2.679421 4.993578 4.403581 6.137292 5.663587 6.424204 3.214332 2.450585 4.898885 4.335848 6.737336 6.681399 6.499271 4.299744 3.147112 4.948198 4.287099 4.063678 6.974555 6.241403 7.439458 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3409,-3.6979,-1.2038;2.3179,-3.7799,.7101;1.2674,-3.0602,-1.0496;-3.8297,-.2345,-2.0551;-1.5542,3.4336,-.745;-1.1076,.8539,1.8025;.6114,3.907,-.1128;-1.8876,.1698,-.2372;1.3719,1.7897,.5869;.0366,1.6453,-.164;1.8555,3.1916,.164;-.4248,3.0941,-.3729;2.3811,.6807,.379;-1.0314,.8471,.5749;.6214,5.3319,-.4005;1.9786,-.6147,.0443;3.7481,.923,.5674;2.9226,-1.6301,-.1068;4.6875,-.0954,.4181;4.2821,-1.383,.0796;-3.0134,-.589,.137;2.465,-3.0238,-.4173;-4.0083,-.7973,-.8233;-3.195,-1.1828,1.3917;-5.1459,-1.5413,-.5866;-4.3408,-1.9332,1.6522;-5.3168,-2.1144,.674;1.1345,1.8349,1.6544;.1958,1.234,-1.1662;2.4169,3.7007,.9477;2.4743,3.1547,-.7393;1.1058,5.8669,.4182;-.4024,5.6863,-.5059;1.1696,5.531,-1.3265;4.0898,1.9163,.8343;-1.7664,.3122,-1.2323;5.74,.1169,.5638;5.0083,-2.1773,-.0404;-2.4398,-1.0605,2.1522;-5.8762,-1.66,-1.3776;-4.4633,-2.3829,2.6302;-6.2047,-2.6987,.8824;.933,-.848,-.1045; 0.1953644 0.1406103 0.0912316 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= 690 RedAO= T EigKep= 1.33D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 9.50D-07 NBFU= 686 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= 713 713 713 713 713 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.48978417492 -1393.48978417 1 1.388213687247e+03 -8.224250192579e+03 2.963833781613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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. PT445.100S Thu May 4 15:52:19 2023 -24.72228 -24.72118 -24.71729 -24.70449 -19.11616 -19.10763 -14.36977 -14.35730 -10.43706 -10.30062 -10.28735 -10.26905 -10.23879 -10.20994 -10.20804 -10.20293 -10.19990 -10.19772 -10.19753 -10.19224 -10.19094 -10.18778 -10.18610 -10.18603 -10.18547 -10.18376 -10.18143 -1.32467 -1.24051 -1.23916 -1.23373 -1.06759 -1.05325 -0.96412 -0.96195 -0.88554 -0.87026 -0.83269 -0.79561 -0.77522 -0.76355 -0.76121 -0.73315 -0.71294 -0.70830 -0.66835 -0.64680 -0.63872 -0.63090 -0.61281 -0.60379 -0.59454 -0.58998 -0.57651 -0.56123 -0.55051 -0.53285 -0.52302 -0.51644 -0.50115 -0.49720 -0.49036 -0.48616 -0.48365 -0.48199 -0.47458 -0.47271 -0.46694 -0.45603 -0.44686 -0.44622 -0.44517 -0.44333 -0.43769 -0.42963 -0.42523 -0.42197 -0.42121 -0.41486 -0.40587 -0.39595 -0.39523 -0.38605 -0.38049 -0.37719 -0.37564 -0.36778 -0.36384 -0.35436 -0.34601 -0.32709 -0.28871 -0.28196 -0.27541 -0.26518 -0.26392 -0.25999 -0.24250 -0.04380 -0.03852 -0.02694 -0.02029 -0.00389 0.00233 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0.40003 0.40106 0.40247 0.40827 0.41474 0.41569 0.41997 0.42444 0.42697 0.43464 0.43601 0.43707 0.44783 0.45055 0.45951 0.46858 0.47759 0.47916 0.48812 0.49435 0.49666 0.49874 0.50350 0.51034 0.51182 0.52641 0.53035 0.53368 0.53948 0.53996 0.54985 0.55054 0.55291 0.56286 0.56379 0.56495 0.57430 0.58052 0.58254 0.59184 0.59338 0.60608 0.60917 0.61501 0.61813 0.62250 0.62940 0.63919 0.64264 0.64392 0.64991 0.65377 0.65631 0.66094 0.66295 0.66564 0.67716 0.68144 0.68614 0.69632 0.69866 0.70723 0.70851 0.71252 0.71580 0.71947 0.72626 0.72863 0.73368 0.73469 0.74363 0.74741 0.75288 0.76208 0.76442 0.76587 0.77141 0.77460 0.78400 0.79210 0.79819 0.80027 0.80524 0.80959 0.82065 0.83161 0.83408 0.84000 0.84379 0.84826 0.85391 0.85993 0.86701 0.88290 0.88804 0.90441 0.90881 0.92490 0.92855 0.93433 0.93634 0.94404 0.95307 0.95498 0.96312 0.97197 0.97771 0.98967 1.00606 1.00714 1.01833 1.02097 1.02961 1.03257 1.04923 1.05393 1.06315 1.06767 1.07698 1.08804 1.09059 1.09866 1.10986 1.11243 1.12408 1.13394 1.14421 1.15018 1.16628 1.18207 1.19270 1.19670 1.20399 1.20892 1.23074 1.23649 1.24509 1.25959 1.28149 1.30102 1.30677 1.31625 1.33031 1.33327 1.33932 1.35428 1.37208 1.37613 1.38023 1.38915 1.40642 1.41334 1.41814 1.42869 1.43255 1.43924 1.44923 1.45529 1.45686 1.46489 1.47017 1.47734 1.48090 1.48476 1.49236 1.49772 1.49867 1.51412 1.51858 1.52479 1.52540 1.52676 1.53344 1.54516 1.54900 1.55122 1.55781 1.56284 1.57002 1.57181 1.57533 1.57710 1.58377 1.58649 1.59377 1.60607 1.61104 1.63146 1.63472 1.63897 1.65519 1.66129 1.66631 1.67045 1.68109 1.69360 1.69856 1.70454 1.71261 1.72048 1.72391 1.73277 1.74834 1.75229 1.75997 1.77061 1.78361 1.79606 1.80467 1.81218 1.81445 1.81943 1.82683 1.83818 1.84633 1.85702 1.87056 1.88558 1.89264 1.89949 1.90444 1.91028 1.91813 1.92390 1.92820 1.93432 1.94391 1.94680 1.95817 1.96641 1.97094 1.98424 1.98852 2.00148 2.00460 2.01399 2.02305 2.02723 2.04500 2.05162 2.05452 2.06040 2.07488 2.07592 2.09108 2.10192 2.11720 2.12987 2.13264 2.14307 2.15816 2.16394 2.18186 2.18462 2.19559 2.20491 2.21317 2.22621 2.23599 2.25536 2.28144 2.28879 2.30309 2.31769 2.34755 2.35644 2.39021 2.40533 2.41295 2.41545 2.42194 2.42854 2.44763 2.46038 2.46987 2.47973 2.49832 2.51673 2.54042 2.55067 2.56199 2.57366 2.57947 2.59040 2.59780 2.60830 2.61681 2.64092 2.65645 2.66723 2.67543 2.69242 2.69794 2.70485 2.71589 2.72539 2.73129 2.74138 2.75294 2.75758 2.76818 2.77323 2.78203 2.78501 2.79442 2.80126 2.80601 2.81496 2.82175 2.83105 2.83227 2.84127 2.84903 2.85761 2.86622 2.87261 2.87668 2.88307 2.89737 2.90589 2.90814 2.91614 2.92453 2.94012 2.95115 2.96254 2.96305 2.98297 2.98769 3.01173 3.01798 3.03669 3.04688 3.07087 3.08149 3.09518 3.12167 3.13558 3.15337 3.17370 3.18126 3.20799 3.23665 3.24586 3.30998 3.33652 3.34348 3.34934 3.36246 3.36703 3.40193 3.40725 3.43791 3.48505 3.50117 3.51364 3.51656 3.51796 3.53462 3.56762 3.60294 3.60414 3.63409 3.69076 3.71266 3.72876 3.73217 3.74420 3.75184 3.75736 3.76435 3.77708 3.77877 3.78000 3.79002 3.80350 3.82061 3.84665 3.89429 3.90978 3.91978 3.93163 3.94970 3.95708 3.96901 3.97801 4.01134 4.03843 4.04141 4.05621 4.09151 4.09890 4.10293 4.10928 4.15299 4.16014 4.17326 4.17681 4.21166 4.25581 4.28129 4.49419 4.70212 4.80747 4.83824 4.85155 4.89991 4.90780 4.90881 4.92940 4.97744 5.08236 5.09026 5.14543 5.26891 5.29879 5.77919 5.82463 6.32215 6.32848 6.34955 6.36669 6.38873 6.39134 6.41212 6.46935 6.47186 6.71985 6.73493 6.73979 23.49699 23.57731 23.63177 23.84637 23.85738 23.89579 23.90712 23.90946 23.92330 23.94813 23.95159 23.95402 23.96473 24.04707 24.06936 24.08969 24.09061 24.18124 24.18610 35.55970 35.64484 50.02647 50.06397 66.75227 66.76321 66.80435 66.81510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.130683 -0.100946 -0.144374 -0.200668 -0.515811 -0.379622 0.015946 0.172069 0.076313 -0.064842 -0.744151 0.005564 0.274304 -0.419737 -0.214656 -0.200136 -0.250413 -0.155866 -0.319319 -0.420076 0.206114 0.942259 -0.883029 0.653600 0.142023 -0.422756 -0.162536 0.245852 0.248534 0.202091 0.200093 0.183483 0.180978 0.185546 0.174669 0.350447 0.173140 0.179106 0.181680 0.178811 0.170771 0.174988 0.211239 -0.00000 6.6573 2.8229 -1.0267 7.3036 -131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635 17.2171 -3.6879 -13.5292 40.8403 0.8560 -1.9635 36.0073 97.9748 -28.0559 56.5930 -69.5253 19.9484 2.2711 -21.4960 13.8857 3.8370 -7109.6638 -5108.0701 -891.5441 325.4609 111.4047 325.0933 40.1419 -7.4813 -7.6860 -2221.8726 -1566.3636 -1061.5907 -0.9065 -28.8140 45.9871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-04T00:00:00.000 0 Wavefunction tetflupyrolimet CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.4897842 RMSD=3.449e-09 Dipole=-2.4609862,0.3484306,-1.441813 Quadrupole=3.2351177,-10.0701625,6.8350448,-3.1250525,31.1711579,-0.2520073 PG=C01 [X(C19H16F4N2O2)] 0 -3.873102778 0.0930388527 3.1612717269 0 -2.6289645813 -1.6844015916 3.0658773622 0 -1.7271184873 0.281094968 2.8625024739 0 3.5473376339 2.3438281278 1.1591009204 0 2.0200220023 1.5668570006 -3.0137607055 0 1.5452183344 -1.4759553215 -1.0490722354 0 0.0484363348 0.8245619744 -3.9494493323 0 1.9415977403 0.4549611499 0.1133737854 0 -0.9113686875 -0.3570856191 -2.1513187417 0 0.2779961846 0.4819482836 -1.6520251445 0 -1.2384710329 0.2853984171 -3.5144101915 0 0.9125807275 1.0214914615 -2.9410693771 0 -2.0889273178 -0.478463172 -1.2078253848 0 1.3073201094 -0.2886866459 -0.8332009125 0 0.206872953 1.3881375395 -5.2799824096 0 -1.9259800539 -0.3696177333 0.1755023171 0 -3.3695050984 -0.7530159885 -1.705600959 0 -3.0186658533 -0.5210537652 1.0288391069 0 -4.4577798089 -0.9062877558 -0.8489659049 0 -4.2914363452 -0.7919625801 0.5280785005 0 2.9851693198 0.0535342414 0.9696081466 0 -2.8126895526 -0.4498356712 2.512327107 0 3.8038075681 1.0492166227 1.5117037087 0 3.2430907935 -1.2692570784 1.348621013 0 4.8429020455 0.78600095 2.3804729928 0 4.2923781539 -1.5560484459 2.2206044657 0 5.0940755353 -0.5394136011 2.7365393883 0 -0.5309608379 -1.3643533683 -2.3483738846 0 -0.0700507258 1.3604512858 -1.0987895707 0 -1.6117681395 -0.4340031315 -4.2435412728 0 -1.969991652 1.095377727 -3.4188907186 0 -0.0824592604 0.647652972 -6.0276280106 0 1.2482356234 1.6658233508 -5.4330514346 0 -0.4241507935 2.2745347528 -5.3973120498 0 -3.5255585082 -0.8498067621 -2.7737423294 0 1.7118692218 1.440803604 0.1350417617 0 -5.4398995759 -1.1131529335 -1.257253106 0 -5.1342913422 -0.9073987512 1.1980027599 0 2.6206441551 -2.062932296 0.9660590282 0 5.4373136212 1.6075930244 2.7607332406 0 4.476670191 -2.5864859758 2.5000652571 0 5.9076522082 -0.7687264129 3.4137292078 0 -0.9540801098 -0.1646736127 0.6035182427 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8731,.093,3.1613;-2.629,-1.6844,3.0659;-1.7271,.2811,2.8625;3.5473,2.3438,1.1591;2.02,1.5669,-3.0138;1.5452,-1.476,-1.0491;.0484,.8246,-3.9494;1.9416,.455,.1134;-.9114,-.3571,-2.1513;.278,.4819,-1.652;-1.2385,.2854,-3.5144;.9126,1.0215,-2.9411;-2.0889,-.4785,-1.2078;1.3073,-.2887,-.8332;.2069,1.3881,-5.28;-1.926,-.3696,.1755;-3.3695,-.753,-1.7056;-3.0187,-.5211,1.0288;-4.4578,-.9063,-.849;-4.2914,-.792,.5281;2.9852,.0535,.9696;-2.8127,-.4498,2.5123;3.8038,1.0492,1.5117;3.2431,-1.2693,1.3486;4.8429,.786,2.3805;4.2924,-1.556,2.2206;5.0941,-.5394,2.7365;-.531,-1.3644,-2.3484;-.0701,1.3605,-1.0988;-1.6118,-.434,-4.2435;-1.97,1.0954,-3.4189;-.0825,.6477,-6.0276;1.2482,1.6658,-5.4331;-.4242,2.2745,-5.3973;-3.5256,-.8498,-2.7737;1.7119,1.4408,.135;-5.4399,-1.1132,-1.2573;-5.1343,-.9074,1.198;2.6206,-2.0629,.9661;5.4373,1.6076,2.7607;4.4767,-2.5865,2.5001;5.9077,-.7687,3.4137;-.9541,-.1647,.6035; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 717 A 690 A 690 1100 717 98 98 2478.7428590037 43 43 43 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 -0.0459652911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171699 0.000000 2.174828 2.172065 0.000000 8.008600 7.616373 5.914079 0.000000 8.662106 8.315393 7.086940 4.511003 0.000000 7.038959 5.865157 5.394055 4.845127 3.652964 0.000000 8.153278 7.916955 7.060498 6.375560 2.305139 3.993110 0.000000 6.575060 5.846725 4.587746 2.690681 3.319854 2.288413 4.497466 0.000000 6.099024 5.650756 5.119680 6.175263 3.610874 2.915757 2.356012 3.731979 0.000000 6.367943 5.949966 4.943864 4.696554 2.462926 2.408898 2.334146 2.425888 1.538785 0.000000 7.179346 7.008122 6.395609 6.998772 3.537027 4.114509 1.461536 4.827257 1.542012 2.409727 0.000000 7.810465 7.479827 6.418539 5.049942 1.236581 3.196424 1.342519 3.272530 2.418878 1.534744 2.344691 0.000000 4.753831 4.473306 4.156369 6.733138 4.932363 3.771897 3.712506 4.343038 1.513789 2.592688 2.574314 3.776645 0.000000 6.552733 5.713595 4.815672 3.989621 2.950564 1.229961 3.540496 1.360634 2.581607 1.524421 3.741592 2.513065 3.422113 0.000000 9.464579 9.334658 8.441915 7.316683 2.907785 5.281553 1.453629 5.741810 3.752973 3.740095 2.534225 2.470418 5.033623 4.878175 0.000000 3.594462 3.252247 2.771812 6.187686 5.430678 3.843538 4.726480 3.954990 2.538442 2.987061 3.810140 4.439103 1.397138 3.387958 6.115642 0.000000 4.965468 4.917610 4.963304 8.101832 6.011663 5.010806 4.382457 5.742446 2.529399 3.851269 2.981845 4.797032 1.401085 4.780102 5.491013 2.401938 0.000000 2.377907 2.377976 2.381986 7.164979 6.788988 5.104762 6.000096 5.137596 3.818506 4.365894 4.945763 5.796061 2.422580 4.715437 7.338279 1.394661 2.766597 0.000000 4.174028 4.390447 4.758297 8.870033 7.263931 6.033287 5.737144 6.612952 3.817693 4.999968 4.346108 6.077335 2.433778 5.798108 6.830613 2.783444 1.393434 2.396999 0.000000 2.809259 3.162386 3.629974 8.466271 7.612041 6.084553 6.441731 6.370048 4.335106 5.220672 5.179094 6.511943 2.821824 5.783809 7.662976 2.428594 2.416774 1.394309 1.391758 0.000000 7.200059 6.239653 5.083354 2.365880 4.369083 2.913395 5.780658 1.408305 5.009172 3.792794 6.164359 4.530559 5.547134 2.486446 6.968320 4.992900 6.941841 6.031558 7.721785 7.338856 0.000000 1.356583 1.365403 1.354750 7.077127 7.613133 5.720826 7.180855 5.401563 5.037183 5.269003 6.272184 6.766238 3.790011 5.309709 8.556634 2.500688 4.265311 1.499412 3.770008 2.498196 6.020675 0.000000 7.910139 7.160215 5.745068 1.366062 4.891796 4.246798 6.631552 2.403392 6.134192 4.770987 7.160294 5.309157 6.667381 3.677093 7.692841 6.052189 8.065699 7.017482 8.811957 8.360050 1.398363 6.857583 0.000000 7.468719 6.132075 5.422030 3.630822 5.345074 2.945238 6.531420 2.488503 5.508282 4.567536 6.793410 5.392611 5.965835 3.077186 7.760074 5.376323 7.302137 6.314401 8.016517 7.594090 1.399983 6.220783 2.390883 0.000000 8.778302 7.899459 6.607000 2.365811 6.138090 5.268106 7.940800 3.696876 7.413192 6.098513 8.484300 6.619796 7.907276 4.897243 8.974292 7.212151 9.300979 8.083289 9.989785 9.452908 2.445039 7.755821 1.379768 2.801464 0.000000 8.383282 6.973948 6.326252 4.109856 6.504977 4.271310 7.857984 3.743094 6.901464 5.938514 8.177506 6.686525 7.323686 4.454493 9.034290 6.652672 8.646641 7.479498 9.295683 8.782388 2.421682 7.196582 2.743838 1.394134 2.411188 0.000000 8.999482 7.814398 6.871520 3.632326 6.852163 5.272794 8.486539 4.219940 7.745306 6.595248 8.936209 7.221950 8.194953 5.210127 9.584614 7.474552 9.560880 8.290546 10.209230 9.645150 2.814448 7.910451 2.385112 2.425929 1.395204 1.393719 0.000000 6.606822 5.815339 5.593883 6.533415 3.942366 2.451767 2.773174 3.934927 1.094591 2.132638 2.140536 2.850852 2.124362 2.613826 4.088390 3.050496 2.973924 4.278481 4.228233 4.768940 5.038113 5.446930 6.286154 5.283964 7.474250 6.646571 7.627444 0.000000 5.849586 5.758786 4.427496 4.376140 2.842204 3.264471 2.903012 2.517138 2.183018 1.094977 2.890704 2.115290 2.733013 2.165027 4.190445 2.839266 3.965017 4.094044 4.944966 5.009958 3.914163 4.882558 4.681701 4.886931 6.047509 6.209278 6.707267 3.032896 0.000000 7.760326 7.485037 7.142866 7.970023 4.325009 4.610516 2.103986 5.692045 2.207684 3.335586 1.090193 3.191745 3.073309 4.491393 2.775223 4.430668 3.103635 5.457557 4.454882 5.484260 6.967529 6.861794 8.040600 7.452488 9.328920 8.826274 9.679926 2.371783 3.935279 0.000000 6.922792 7.086158 6.338607 7.277194 4.038147 4.958275 2.104492 5.309196 2.199334 2.924305 1.095588 2.922840 2.716603 4.397977 2.878908 3.881728 2.882804 4.847151 4.098813 4.952749 6.700596 6.186855 7.592737 7.449624 8.952310 8.834661 9.511199 3.044190 3.010467 1.774085 0.000000 9.955524 9.727025 9.048408 8.228093 3.787976 5.651996 2.089798 6.468836 4.089299 4.393551 2.789956 3.264461 5.340838 5.458048 1.091332 6.550743 5.607714 7.731812 6.955336 7.922453 7.663200 9.032689 8.491516 8.315220 9.745485 9.593166 10.247745 4.217373 4.980129 2.586838 3.250961 0.000000 10.127396 9.924136 8.921122 7.014416 2.541341 5.401689 2.085261 5.719246 4.418803 4.079103 3.430811 2.595728 5.795443 4.998222 1.088566 6.758294 6.408448 8.046422 7.758106 8.500809 6.827186 9.170396 7.425684 7.654099 8.645628 8.844530 9.294932 4.675762 4.540590 3.742169 3.839172 1.777904 0.000000 9.481748 9.599998 8.596282 7.665773 3.486561 6.070567 2.102871 6.266999 4.207051 4.211122 2.857464 3.064326 5.282261 5.513547 1.094375 6.348487 5.609804 7.472767 6.861140 7.711651 7.556056 8.699983 8.192163 8.456638 9.510600 9.744314 10.223926 4.748572 4.408881 3.174555 2.773840 1.777863 1.780080 0.000000 6.019480 5.966707 6.023336 8.700139 6.054035 5.392525 4.118159 6.318833 2.732064 4.183163 2.658580 4.819423 2.157290 5.238060 5.022019 3.389289 1.083811 3.850278 2.139390 3.389976 7.564276 5.348896 8.700054 7.936273 9.963580 9.303892 10.235118 3.068112 4.430716 2.448631 2.572887 4.968409 6.015765 5.124779 0.000000 6.493570 6.099143 4.539890 2.287596 3.166355 3.152361 4.453070 1.012487 3.916788 2.483748 4.833008 3.205799 4.464631 2.022941 5.620523 4.063645 5.832767 5.198627 6.673955 6.417118 2.059687 5.449554 2.534708 3.340934 3.908209 4.470987 4.704080 4.366526 2.168879 5.808051 5.128923 6.467395 5.591892 5.988708 6.413936 0.000000 4.840776 5.188173 5.718484 9.927735 8.119003 6.997631 6.412838 7.669687 4.677455 5.949330 4.970182 6.909844 3.410907 6.810620 7.370539 3.866945 2.148778 3.382184 1.083536 2.146984 8.792147 4.642409 9.888836 9.066933 11.071398 10.344510 11.280257 5.035010 5.914314 4.902423 4.646563 7.386412 8.360093 7.333093 2.456378 7.720685 0.000000 2.538877 3.220148 3.973903 9.270527 8.662857 7.070251 7.507104 7.287019 5.417922 6.272623 6.229528 7.577414 3.904643 6.782548 8.704126 3.409982 3.401355 2.157255 2.155864 1.082834 8.179315 2.706778 9.155128 8.386546 10.188730 9.504134 10.349976 5.828915 6.005409 6.499436 5.944713 8.952594 9.556621 8.706796 4.285568 7.315316 2.482743 0.000000 7.185814 5.666649 5.290936 4.507279 5.419878 2.358355 6.254286 2.743713 5.010297 4.338062 6.362549 5.262775 5.423687 2.847824 7.533207 4.915698 6.688463 5.846636 7.398394 7.041594 2.147632 5.874874 3.373881 1.078756 3.880131 2.150700 3.401995 4.626672 4.819024 6.907001 7.090602 7.972810 7.532313 8.281116 7.296136 3.713843 8.415317 7.843984 0.000000 9.441301 8.717522 7.286909 2.584430 6.710017 6.258697 8.641741 4.533994 8.264017 6.881720 9.256982 7.302553 8.760445 5.793883 9.594727 8.050520 10.152865 8.890117 10.828776 10.266021 3.411193 8.506308 2.130775 3.883934 1.083022 3.407528 2.174405 8.399746 6.729640 10.144828 9.660139 10.422316 9.202710 10.067536 10.816761 4.560812 11.910518 10.978440 4.962584 0.000000 8.794075 7.184981 6.844076 5.193250 7.327186 4.735300 8.534679 4.623125 7.458992 6.654623 8.779776 7.438157 7.829386 5.141529 9.724091 7.163241 9.089098 7.912685 9.688316 9.164537 3.396554 7.596064 3.827262 2.140709 3.394421 1.083450 2.151189 7.076534 7.014467 9.336942 9.494715 10.196414 9.562388 10.488858 9.739854 5.427386 10.706377 9.843032 2.464166 4.310578 0.000000 9.821891 8.592630 7.726299 4.510258 7.866463 6.280732 9.543866 5.302768 8.811257 7.675877 10.008865 8.278834 9.240579 6.279324 10.617512 8.485941 10.595916 9.242738 11.208554 10.599478 3.897531 8.772604 3.368795 3.408092 2.149067 2.156973 1.083087 8.660967 7.786473 10.737202 10.593246 11.270616 10.290905 11.268878 11.281704 5.765103 12.276141 11.262912 4.297730 2.508887 2.487316 0.000000 3.889629 3.343355 2.428849 5.183051 4.992814 3.270628 4.765830 3.001523 2.761879 2.650209 4.152202 4.177979 2.160395 2.682065 6.194725 1.081568 3.393001 2.137854 3.864662 3.396635 3.962237 2.679421 4.993578 4.403581 6.137292 5.663587 6.424204 3.214332 2.450585 4.898885 4.335848 6.737336 6.681399 6.499271 4.299744 3.147112 4.948198 4.287099 4.063678 6.974555 6.241403 7.439458 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3409,-3.6979,-1.2038;2.3179,-3.7799,.7101;1.2674,-3.0602,-1.0496;-3.8297,-.2345,-2.0551;-1.5542,3.4336,-.745;-1.1076,.8539,1.8025;.6114,3.907,-.1128;-1.8876,.1698,-.2372;1.3719,1.7897,.5869;.0366,1.6453,-.164;1.8555,3.1916,.164;-.4248,3.0941,-.3729;2.3811,.6807,.379;-1.0314,.8471,.5749;.6214,5.3319,-.4005;1.9786,-.6147,.0443;3.7481,.923,.5674;2.9226,-1.6301,-.1068;4.6875,-.0954,.4181;4.2821,-1.383,.0796;-3.0134,-.589,.137;2.465,-3.0238,-.4173;-4.0083,-.7973,-.8233;-3.195,-1.1828,1.3917;-5.1459,-1.5413,-.5866;-4.3408,-1.9332,1.6522;-5.3168,-2.1144,.674;1.1345,1.8349,1.6544;.1958,1.234,-1.1662;2.4169,3.7007,.9477;2.4743,3.1547,-.7393;1.1058,5.8669,.4182;-.4024,5.6863,-.5059;1.1696,5.531,-1.3265;4.0898,1.9163,.8343;-1.7664,.3122,-1.2323;5.74,.1169,.5638;5.0083,-2.1773,-.0404;-2.4398,-1.0605,2.1522;-5.8762,-1.66,-1.3776;-4.4633,-2.3829,2.6302;-6.2047,-2.6987,.8824;.933,-.848,-.1045; 0.1953644 0.1406103 0.0912316 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= 690 RedAO= T EigKep= 1.33D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 9.50D-07 NBFU= 686 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= 713 713 713 713 713 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.48978417492 -1393.48978417 1 1.388213687247e+03 -8.224250192579e+03 2.963833781613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8820 253.96 0.2706 0.000 95 99 0.10634 95 100 -0.15729 95 102 0.10479 98 99 0.53692 98 100 -0.29667 98 102 -0.24172 -1393.31037331 2 Singlet-A 5.0065 247.65 0.0011 0.000 95 99 -0.16260 95 100 0.17722 98 99 0.44951 98 100 0.39955 98 102 0.25865 3 Singlet-A 5.1208 242.12 0.2789 0.000 95 99 0.22744 95 100 -0.25973 97 99 0.11474 98 100 0.46532 98 102 -0.31117 4 Singlet-A 5.1548 240.52 0.0229 0.000 94 99 0.18870 94 101 -0.31689 96 99 0.48343 96 100 0.22854 96 101 0.14136 97 99 -0.13117 5 Singlet-A 5.2370 236.74 0.0162 0.000 92 99 -0.21686 92 100 0.21624 97 99 0.48384 97 100 -0.22766 98 100 -0.12779 98 102 0.16473 6 Singlet-A 5.3484 231.82 0.0259 0.000 92 99 0.28464 92 100 -0.29423 96 99 0.16773 96 100 -0.17445 97 99 0.44233 7 Singlet-A 5.4064 229.33 0.0060 0.000 98 101 0.68629 98 102 0.10568 8 Singlet-A 5.4577 227.17 0.0030 0.000 92 99 -0.11357 96 100 0.22276 97 99 0.14527 97 100 0.62377 9 Singlet-A 5.5480 223.47 0.0045 0.000 92 99 0.12477 92 100 -0.13319 93 99 0.17856 93 100 -0.10642 94 99 0.11506 95 99 -0.15056 96 99 -0.33127 96 100 0.45173 97 100 -0.15770 10 Singlet-A 5.6612 219.01 0.0077 0.000 95 99 0.58886 95 100 0.30414 96 99 -0.14290 98 102 0.11840 PT21210.900S Thu May 4 16:37:05 2023 -24.72228 -24.72118 -24.71729 -24.70449 -19.11616 -19.10763 -14.36977 -14.35730 -10.43706 -10.30062 -10.28735 -10.26905 -10.23879 -10.20994 -10.20804 -10.20293 -10.19990 -10.19772 -10.19753 -10.19224 -10.19094 -10.18778 -10.18610 -10.18603 -10.18547 -10.18376 -10.18143 -1.32467 -1.24051 -1.23916 -1.23373 -1.06759 -1.05325 -0.96412 -0.96195 -0.88554 -0.87026 -0.83269 -0.79561 -0.77522 -0.76355 -0.76121 -0.73315 -0.71294 -0.70830 -0.66835 -0.64680 -0.63872 -0.63090 -0.61281 -0.60379 -0.59454 -0.58998 -0.57651 -0.56123 -0.55051 -0.53285 -0.52302 -0.51644 -0.50115 -0.49720 -0.49036 -0.48616 -0.48365 -0.48199 -0.47458 -0.47271 -0.46694 -0.45603 -0.44686 -0.44622 -0.44517 -0.44333 -0.43769 -0.42963 -0.42523 -0.42197 -0.42121 -0.41486 -0.40587 -0.39595 -0.39523 -0.38605 -0.38049 -0.37719 -0.37564 -0.36778 -0.36384 -0.35436 -0.34601 -0.32709 -0.28871 -0.28196 -0.27541 -0.26518 -0.26392 -0.25999 -0.24250 -0.04380 -0.03852 -0.02694 -0.02029 -0.00389 0.00233 0.01293 0.01424 0.01679 0.01856 0.02699 0.03099 0.03446 0.03646 0.04025 0.04834 0.05171 0.05456 0.05521 0.05854 0.05940 0.06503 0.06820 0.07299 0.07802 0.07865 0.08435 0.08493 0.09397 0.09592 0.09884 0.10021 0.10648 0.10895 0.11247 0.11346 0.11445 0.12103 0.12217 0.12417 0.12626 0.13003 0.13361 0.13579 0.13847 0.14126 0.14699 0.14849 0.15035 0.15155 0.15522 0.15816 0.16232 0.16385 0.16690 0.16775 0.17289 0.17662 0.18206 0.18276 0.18531 0.18777 0.19119 0.19230 0.19510 0.19765 0.19799 0.20253 0.20361 0.20583 0.20882 0.21088 0.21476 0.21583 0.21803 0.22085 0.22343 0.22411 0.22869 0.23052 0.23353 0.23565 0.23835 0.24025 0.24292 0.24379 0.24942 0.25058 0.25210 0.25522 0.25824 0.26063 0.26531 0.26704 0.26962 0.27276 0.27398 0.27799 0.27842 0.28260 0.28606 0.28797 0.29456 0.29486 0.30032 0.30297 0.30566 0.30734 0.31205 0.31369 0.31904 0.31929 0.32360 0.33031 0.33282 0.33566 0.33890 0.34451 0.34680 0.35095 0.35439 0.36145 0.36247 0.36616 0.36788 0.37081 0.37511 0.37739 0.38043 0.38983 0.39551 0.40003 0.40106 0.40247 0.40827 0.41474 0.41569 0.41997 0.42444 0.42697 0.43464 0.43601 0.43707 0.44783 0.45055 0.45951 0.46858 0.47759 0.47916 0.48812 0.49435 0.49666 0.49874 0.50350 0.51034 0.51182 0.52641 0.53035 0.53368 0.53948 0.53996 0.54985 0.55054 0.55291 0.56286 0.56379 0.56495 0.57430 0.58052 0.58254 0.59184 0.59338 0.60608 0.60917 0.61501 0.61813 0.62250 0.62940 0.63919 0.64264 0.64392 0.64991 0.65377 0.65631 0.66094 0.66295 0.66564 0.67716 0.68144 0.68614 0.69632 0.69866 0.70723 0.70851 0.71252 0.71580 0.71947 0.72626 0.72863 0.73368 0.73469 0.74363 0.74741 0.75288 0.76208 0.76442 0.76587 0.77141 0.77460 0.78400 0.79210 0.79819 0.80027 0.80524 0.80959 0.82065 0.83161 0.83408 0.84000 0.84379 0.84826 0.85391 0.85993 0.86701 0.88290 0.88804 0.90441 0.90881 0.92490 0.92855 0.93433 0.93634 0.94404 0.95307 0.95498 0.96312 0.97197 0.97771 0.98967 1.00606 1.00714 1.01833 1.02097 1.02961 1.03257 1.04923 1.05393 1.06315 1.06767 1.07698 1.08804 1.09059 1.09866 1.10986 1.11243 1.12408 1.13394 1.14421 1.15018 1.16628 1.18207 1.19270 1.19670 1.20399 1.20892 1.23074 1.23649 1.24509 1.25959 1.28149 1.30102 1.30677 1.31625 1.33031 1.33327 1.33932 1.35428 1.37208 1.37613 1.38023 1.38915 1.40642 1.41334 1.41814 1.42869 1.43255 1.43924 1.44923 1.45529 1.45686 1.46489 1.47017 1.47734 1.48090 1.48476 1.49236 1.49772 1.49867 1.51412 1.51858 1.52479 1.52540 1.52676 1.53344 1.54516 1.54900 1.55122 1.55781 1.56284 1.57002 1.57181 1.57533 1.57710 1.58377 1.58649 1.59377 1.60607 1.61104 1.63146 1.63472 1.63897 1.65519 1.66129 1.66631 1.67045 1.68109 1.69360 1.69856 1.70454 1.71261 1.72048 1.72391 1.73277 1.74834 1.75229 1.75997 1.77061 1.78361 1.79606 1.80467 1.81218 1.81445 1.81943 1.82683 1.83818 1.84633 1.85702 1.87056 1.88558 1.89264 1.89949 1.90444 1.91028 1.91813 1.92390 1.92820 1.93432 1.94391 1.94680 1.95817 1.96641 1.97094 1.98424 1.98852 2.00148 2.00460 2.01399 2.02305 2.02723 2.04500 2.05162 2.05452 2.06040 2.07488 2.07592 2.09108 2.10192 2.11720 2.12987 2.13264 2.14307 2.15816 2.16394 2.18186 2.18462 2.19559 2.20491 2.21317 2.22621 2.23599 2.25536 2.28144 2.28879 2.30309 2.31769 2.34755 2.35644 2.39021 2.40533 2.41295 2.41545 2.42194 2.42854 2.44763 2.46038 2.46987 2.47973 2.49832 2.51673 2.54042 2.55067 2.56199 2.57366 2.57947 2.59040 2.59780 2.60830 2.61681 2.64092 2.65645 2.66723 2.67543 2.69242 2.69794 2.70485 2.71589 2.72539 2.73129 2.74138 2.75294 2.75758 2.76818 2.77323 2.78203 2.78501 2.79442 2.80126 2.80601 2.81496 2.82175 2.83105 2.83227 2.84127 2.84903 2.85761 2.86622 2.87261 2.87668 2.88307 2.89737 2.90589 2.90814 2.91614 2.92453 2.94012 2.95115 2.96254 2.96305 2.98297 2.98769 3.01173 3.01798 3.03669 3.04688 3.07087 3.08149 3.09518 3.12167 3.13558 3.15337 3.17370 3.18126 3.20799 3.23665 3.24586 3.30998 3.33652 3.34348 3.34934 3.36246 3.36703 3.40193 3.40725 3.43791 3.48505 3.50117 3.51364 3.51656 3.51796 3.53462 3.56762 3.60294 3.60414 3.63409 3.69076 3.71266 3.72876 3.73217 3.74420 3.75184 3.75736 3.76435 3.77708 3.77877 3.78000 3.79002 3.80350 3.82061 3.84665 3.89429 3.90978 3.91978 3.93163 3.94970 3.95708 3.96901 3.97801 4.01134 4.03843 4.04141 4.05621 4.09151 4.09890 4.10293 4.10928 4.15299 4.16014 4.17326 4.17681 4.21166 4.25581 4.28129 4.49419 4.70212 4.80747 4.83824 4.85155 4.89991 4.90780 4.90881 4.92940 4.97744 5.08236 5.09026 5.14543 5.26891 5.29879 5.77919 5.82463 6.32215 6.32848 6.34955 6.36669 6.38873 6.39134 6.41212 6.46935 6.47186 6.71985 6.73493 6.73979 23.49699 23.57731 23.63177 23.84637 23.85738 23.89579 23.90712 23.90946 23.92330 23.94813 23.95159 23.95402 23.96473 24.04707 24.06936 24.08969 24.09061 24.18124 24.18610 35.55970 35.64484 50.02647 50.06397 66.75227 66.76321 66.80435 66.81510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.130683 -0.100946 -0.144374 -0.200668 -0.515811 -0.379622 0.015946 0.172069 0.076313 -0.064842 -0.744151 0.005564 0.274304 -0.419737 -0.214656 -0.200136 -0.250413 -0.155866 -0.319319 -0.420076 0.206114 0.942259 -0.883029 0.653600 0.142023 -0.422756 -0.162536 0.245852 0.248534 0.202091 0.200093 0.183483 0.180978 0.185546 0.174669 0.350447 0.173140 0.179106 0.181680 0.178811 0.170771 0.174988 0.211239 -0.00000 6.6573 2.8229 -1.0267 7.3036 -131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635 17.2171 -3.6879 -13.5292 40.8403 0.8560 -1.9635 36.0073 97.9748 -28.0559 56.5930 -69.5253 19.9484 2.2711 -21.4960 13.8857 3.8370 -7109.6638 -5108.0701 -891.5441 325.4609 111.4047 325.0933 40.1419 -7.4813 -7.6860 -2221.8726 -1566.3636 -1061.5907 -0.9065 -28.8140 45.9871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-04T00:00:00.000 0 Electronic spectrum tetflupyrolimet CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.4897842 RMSD=4.628e-09 PG=C01 [X(C19H16F4N2O2)] 0 -3.873102778 0.0930388527 3.1612717269 0 -2.6289645813 -1.6844015916 3.0658773622 0 -1.7271184873 0.281094968 2.8625024739 0 3.5473376339 2.3438281278 1.1591009204 0 2.0200220023 1.5668570006 -3.0137607055 0 1.5452183344 -1.4759553215 -1.0490722354 0 0.0484363348 0.8245619744 -3.9494493323 0 1.9415977403 0.4549611499 0.1133737854 0 -0.9113686875 -0.3570856191 -2.1513187417 0 0.2779961846 0.4819482836 -1.6520251445 0 -1.2384710329 0.2853984171 -3.5144101915 0 0.9125807275 1.0214914615 -2.9410693771 0 -2.0889273178 -0.478463172 -1.2078253848 0 1.3073201094 -0.2886866459 -0.8332009125 0 0.206872953 1.3881375395 -5.2799824096 0 -1.9259800539 -0.3696177333 0.1755023171 0 -3.3695050984 -0.7530159885 -1.705600959 0 -3.0186658533 -0.5210537652 1.0288391069 0 -4.4577798089 -0.9062877558 -0.8489659049 0 -4.2914363452 -0.7919625801 0.5280785005 0 2.9851693198 0.0535342414 0.9696081466 0 -2.8126895526 -0.4498356712 2.512327107 0 3.8038075681 1.0492166227 1.5117037087 0 3.2430907935 -1.2692570784 1.348621013 0 4.8429020455 0.78600095 2.3804729928 0 4.2923781539 -1.5560484459 2.2206044657 0 5.0940755353 -0.5394136011 2.7365393883 0 -0.5309608379 -1.3643533683 -2.3483738846 0 -0.0700507258 1.3604512858 -1.0987895707 0 -1.6117681395 -0.4340031315 -4.2435412728 0 -1.969991652 1.095377727 -3.4188907186 0 -0.0824592604 0.647652972 -6.0276280106 0 1.2482356234 1.6658233508 -5.4330514346 0 -0.4241507935 2.2745347528 -5.3973120498 0 -3.5255585082 -0.8498067621 -2.7737423294 0 1.7118692218 1.440803604 0.1350417617 0 -5.4398995759 -1.1131529335 -1.257253106 0 -5.1342913422 -0.9073987512 1.1980027599 0 2.6206441551 -2.062932296 0.9660590282 0 5.4373136212 1.6075930244 2.7607332406 0 4.476670191 -2.5864859758 2.5000652571 0 5.9076522082 -0.7687264129 3.4137292078 0 -0.9540801098 -0.1646736127 0.6035182427 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8731,.093,3.1613;-2.629,-1.6844,3.0659;-1.7271,.2811,2.8625;3.5473,2.3438,1.1591;2.02,1.5669,-3.0138;1.5452,-1.476,-1.0491;.0484,.8246,-3.9494;1.9416,.455,.1134;-.9114,-.3571,-2.1513;.278,.4819,-1.652;-1.2385,.2854,-3.5144;.9126,1.0215,-2.9411;-2.0889,-.4785,-1.2078;1.3073,-.2887,-.8332;.2069,1.3881,-5.28;-1.926,-.3696,.1755;-3.3695,-.753,-1.7056;-3.0187,-.5211,1.0288;-4.4578,-.9063,-.849;-4.2914,-.792,.5281;2.9852,.0535,.9696;-2.8127,-.4498,2.5123;3.8038,1.0492,1.5117;3.2431,-1.2693,1.3486;4.8429,.786,2.3805;4.2924,-1.556,2.2206;5.0941,-.5394,2.7365;-.531,-1.3644,-2.3484;-.0701,1.3605,-1.0988;-1.6118,-.434,-4.2435;-1.97,1.0954,-3.4189;-.0825,.6477,-6.0276;1.2482,1.6658,-5.4331;-.4242,2.2745,-5.3973;-3.5256,-.8498,-2.7737;1.7119,1.4408,.135;-5.4399,-1.1132,-1.2573;-5.1343,-.9074,1.198;2.6206,-2.0629,.9661;5.4373,1.6076,2.7607;4.4767,-2.5865,2.5001;5.9077,-.7687,3.4137;-.9541,-.1647,.6035; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1359 A 1197 A 1197 1742 1359 98 98 2478.7428590037 43 43 43 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 -0.0459652911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171699 0.000000 2.174828 2.172065 0.000000 8.008600 7.616373 5.914079 0.000000 8.662106 8.315393 7.086940 4.511003 0.000000 7.038959 5.865157 5.394055 4.845127 3.652964 0.000000 8.153278 7.916955 7.060498 6.375560 2.305139 3.993110 0.000000 6.575060 5.846725 4.587746 2.690681 3.319854 2.288413 4.497466 0.000000 6.099024 5.650756 5.119680 6.175263 3.610874 2.915757 2.356012 3.731979 0.000000 6.367943 5.949966 4.943864 4.696554 2.462926 2.408898 2.334146 2.425888 1.538785 0.000000 7.179346 7.008122 6.395609 6.998772 3.537027 4.114509 1.461536 4.827257 1.542012 2.409727 0.000000 7.810465 7.479827 6.418539 5.049942 1.236581 3.196424 1.342519 3.272530 2.418878 1.534744 2.344691 0.000000 4.753831 4.473306 4.156369 6.733138 4.932363 3.771897 3.712506 4.343038 1.513789 2.592688 2.574314 3.776645 0.000000 6.552733 5.713595 4.815672 3.989621 2.950564 1.229961 3.540496 1.360634 2.581607 1.524421 3.741592 2.513065 3.422113 0.000000 9.464579 9.334658 8.441915 7.316683 2.907785 5.281553 1.453629 5.741810 3.752973 3.740095 2.534225 2.470418 5.033623 4.878175 0.000000 3.594462 3.252247 2.771812 6.187686 5.430678 3.843538 4.726480 3.954990 2.538442 2.987061 3.810140 4.439103 1.397138 3.387958 6.115642 0.000000 4.965468 4.917610 4.963304 8.101832 6.011663 5.010806 4.382457 5.742446 2.529399 3.851269 2.981845 4.797032 1.401085 4.780102 5.491013 2.401938 0.000000 2.377907 2.377976 2.381986 7.164979 6.788988 5.104762 6.000096 5.137596 3.818506 4.365894 4.945763 5.796061 2.422580 4.715437 7.338279 1.394661 2.766597 0.000000 4.174028 4.390447 4.758297 8.870033 7.263931 6.033287 5.737144 6.612952 3.817693 4.999968 4.346108 6.077335 2.433778 5.798108 6.830613 2.783444 1.393434 2.396999 0.000000 2.809259 3.162386 3.629974 8.466271 7.612041 6.084553 6.441731 6.370048 4.335106 5.220672 5.179094 6.511943 2.821824 5.783809 7.662976 2.428594 2.416774 1.394309 1.391758 0.000000 7.200059 6.239653 5.083354 2.365880 4.369083 2.913395 5.780658 1.408305 5.009172 3.792794 6.164359 4.530559 5.547134 2.486446 6.968320 4.992900 6.941841 6.031558 7.721785 7.338856 0.000000 1.356583 1.365403 1.354750 7.077127 7.613133 5.720826 7.180855 5.401563 5.037183 5.269003 6.272184 6.766238 3.790011 5.309709 8.556634 2.500688 4.265311 1.499412 3.770008 2.498196 6.020675 0.000000 7.910139 7.160215 5.745068 1.366062 4.891796 4.246798 6.631552 2.403392 6.134192 4.770987 7.160294 5.309157 6.667381 3.677093 7.692841 6.052189 8.065699 7.017482 8.811957 8.360050 1.398363 6.857583 0.000000 7.468719 6.132075 5.422030 3.630822 5.345074 2.945238 6.531420 2.488503 5.508282 4.567536 6.793410 5.392611 5.965835 3.077186 7.760074 5.376323 7.302137 6.314401 8.016517 7.594090 1.399983 6.220783 2.390883 0.000000 8.778302 7.899459 6.607000 2.365811 6.138090 5.268106 7.940800 3.696876 7.413192 6.098513 8.484300 6.619796 7.907276 4.897243 8.974292 7.212151 9.300979 8.083289 9.989785 9.452908 2.445039 7.755821 1.379768 2.801464 0.000000 8.383282 6.973948 6.326252 4.109856 6.504977 4.271310 7.857984 3.743094 6.901464 5.938514 8.177506 6.686525 7.323686 4.454493 9.034290 6.652672 8.646641 7.479498 9.295683 8.782388 2.421682 7.196582 2.743838 1.394134 2.411188 0.000000 8.999482 7.814398 6.871520 3.632326 6.852163 5.272794 8.486539 4.219940 7.745306 6.595248 8.936209 7.221950 8.194953 5.210127 9.584614 7.474552 9.560880 8.290546 10.209230 9.645150 2.814448 7.910451 2.385112 2.425929 1.395204 1.393719 0.000000 6.606822 5.815339 5.593883 6.533415 3.942366 2.451767 2.773174 3.934927 1.094591 2.132638 2.140536 2.850852 2.124362 2.613826 4.088390 3.050496 2.973924 4.278481 4.228233 4.768940 5.038113 5.446930 6.286154 5.283964 7.474250 6.646571 7.627444 0.000000 5.849586 5.758786 4.427496 4.376140 2.842204 3.264471 2.903012 2.517138 2.183018 1.094977 2.890704 2.115290 2.733013 2.165027 4.190445 2.839266 3.965017 4.094044 4.944966 5.009958 3.914163 4.882558 4.681701 4.886931 6.047509 6.209278 6.707267 3.032896 0.000000 7.760326 7.485037 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9.242738 11.208554 10.599478 3.897531 8.772604 3.368795 3.408092 2.149067 2.156973 1.083087 8.660967 7.786473 10.737202 10.593246 11.270616 10.290905 11.268878 11.281704 5.765103 12.276141 11.262912 4.297730 2.508887 2.487316 0.000000 3.889629 3.343355 2.428849 5.183051 4.992814 3.270628 4.765830 3.001523 2.761879 2.650209 4.152202 4.177979 2.160395 2.682065 6.194725 1.081568 3.393001 2.137854 3.864662 3.396635 3.962237 2.679421 4.993578 4.403581 6.137292 5.663587 6.424204 3.214332 2.450585 4.898885 4.335848 6.737336 6.681399 6.499271 4.299744 3.147112 4.948198 4.287099 4.063678 6.974555 6.241403 7.439458 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3409,-3.6979,-1.2038;2.3179,-3.7799,.7101;1.2674,-3.0602,-1.0496;-3.8297,-.2345,-2.0551;-1.5542,3.4336,-.745;-1.1076,.8539,1.8025;.6114,3.907,-.1128;-1.8876,.1698,-.2372;1.3719,1.7897,.5869;.0366,1.6453,-.164;1.8555,3.1916,.164;-.4248,3.0941,-.3729;2.3811,.6807,.379;-1.0314,.8471,.5749;.6214,5.3319,-.4005;1.9786,-.6147,.0443;3.7481,.923,.5674;2.9226,-1.6301,-.1068;4.6875,-.0954,.4181;4.2821,-1.383,.0796;-3.0134,-.589,.137;2.465,-3.0238,-.4173;-4.0083,-.7973,-.8233;-3.195,-1.1828,1.3917;-5.1459,-1.5413,-.5866;-4.3408,-1.9332,1.6522;-5.3168,-2.1144,.674;1.1345,1.8349,1.6544;.1958,1.234,-1.1662;2.4169,3.7007,.9477;2.4743,3.1547,-.7393;1.1058,5.8669,.4182;-.4024,5.6863,-.5059;1.1696,5.531,-1.3265;4.0898,1.9163,.8343;-1.7664,.3122,-1.2323;5.74,.1169,.5638;5.0083,-2.1773,-.0404;-2.4398,-1.0605,2.1522;-5.8762,-1.66,-1.3776;-4.4633,-2.3829,2.6302;-6.2047,-2.6987,.8824;.933,-.848,-.1045; 0.1953644 0.1406103 0.0912316 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= 1197 RedAO= T EigKep= 1.14D-06 NBF= 1197 NBsUse= 1190 1.00D-06 EigRej= 9.71D-07 NBFU= 1190 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= 1334 1334 1334 1334 1334 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.49439734079 -1393.53695646367 -0.042559122877 -1393.57977806193 -0.042821598266 -1393.58028755584 -0.000509493906 -1393.58033324520 -0.000045689361 -1393.58033710080 -0.000003855600 -1393.58033790452 -0.000000803724 -1393.58033794389 -0.000000039364 -1393.58033794928 -0.000000005396 -1393.58033794915 0.000000000132 -1393.58033794942 -0.000000000264 -1393.58033794926 0.000000000156 -1393.58033795 12 1.387760530167e+03 -8.224391104785e+03 2.964337297125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904004 LenY= 11319055764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.40184 1.40933 1.41214 1.41379 1.41756 1.42298 1.42694 1.42932 1.43188 1.44089 1.44169 1.44775 1.45191 1.45473 1.45739 1.46017 1.46182 1.46678 1.47643 1.48602 1.48973 1.49120 1.49710 1.50222 1.50458 1.50929 1.51577 1.51817 1.51971 1.52190 1.53020 1.53263 1.53674 1.53995 1.54153 1.54584 1.55269 1.56045 1.56253 1.57102 1.57656 1.58264 1.59003 1.59312 1.59648 1.60206 1.61090 1.61659 1.61686 1.62383 1.62590 1.64010 1.64647 1.66382 1.66632 1.67103 1.68447 1.69078 1.69556 1.70278 1.71019 1.71303 1.71913 1.72334 1.72890 1.73481 1.74296 1.75122 1.76386 1.76999 1.77647 1.78196 1.79229 1.79720 1.79949 1.80882 1.81413 1.82199 1.82615 1.82803 1.83662 1.85284 1.86194 1.87015 1.87529 1.87783 1.88386 1.89393 1.90459 1.91580 1.92394 1.93166 1.93846 1.94556 1.94966 1.96737 1.97343 1.97588 1.98043 1.98965 1.99273 1.99741 2.00748 2.01081 2.01741 2.02416 2.02723 2.04050 2.04837 2.05103 2.05825 2.07320 2.07669 2.07953 2.09031 2.09709 2.09956 2.10461 2.11832 2.12371 2.12764 2.13263 2.13987 2.14960 2.15372 2.17523 2.18736 2.19751 2.20177 2.20998 2.22286 2.22840 2.24096 2.24677 2.26013 2.26082 2.29427 2.29994 2.30169 2.32145 2.33125 2.33897 2.34869 2.36472 2.37859 2.38897 2.39285 2.39520 2.41471 2.42333 2.43325 2.44579 2.45426 2.46365 2.47474 2.48138 2.49214 2.50643 2.52095 2.53085 2.53371 2.54186 2.55441 2.55586 2.57634 2.58540 2.59484 2.61055 2.61665 2.62706 2.62948 2.63838 2.65879 2.67095 2.68547 2.68718 2.69911 2.71658 2.72797 2.73222 2.74828 2.75390 2.76149 2.76462 2.77556 2.78343 2.79615 2.80422 2.80977 2.81475 2.82130 2.82896 2.83083 2.84780 2.85289 2.85746 2.86069 2.86828 2.87198 2.88424 2.89482 2.89930 2.90146 2.90568 2.91135 2.91801 2.92570 2.93174 2.93701 2.93868 2.94670 2.94922 2.95896 2.96659 2.97137 2.97429 2.98403 2.99053 3.00620 3.00764 3.01729 3.02488 3.03287 3.04202 3.05219 3.05365 3.06324 3.07415 3.07650 3.08661 3.09279 3.10337 3.11303 3.12384 3.13254 3.14908 3.15210 3.16127 3.16979 3.17895 3.19365 3.19893 3.20491 3.20992 3.21511 3.21619 3.22257 3.23088 3.23532 3.23819 3.24715 3.24839 3.25301 3.26244 3.27097 3.28029 3.28234 3.30172 3.30591 3.31303 3.31720 3.33159 3.34147 3.35030 3.35406 3.36242 3.36885 3.37145 3.38069 3.38562 3.39011 3.39750 3.40535 3.41046 3.42130 3.42584 3.43083 3.43416 3.45116 3.45171 3.45824 3.46589 3.47256 3.48212 3.48770 3.49583 3.49895 3.52134 3.52414 3.52729 3.53050 3.53991 3.55266 3.55641 3.57220 3.57861 3.58877 3.59323 3.60718 3.61499 3.62709 3.63191 3.63801 3.64058 3.64751 3.65317 3.66037 3.67562 3.68272 3.68830 3.69615 3.70682 3.71162 3.71888 3.73271 3.74424 3.75123 3.75440 3.76778 3.77173 3.78209 3.78600 3.80076 3.80325 3.81541 3.82133 3.82955 3.83754 3.85644 3.86637 3.88204 3.88977 3.91070 3.92841 3.93908 3.94529 3.95620 3.97788 3.99857 4.01520 4.02975 4.04202 4.06037 4.06560 4.07023 4.09066 4.09824 4.11283 4.12042 4.13236 4.14250 4.14929 4.15645 4.15787 4.16394 4.18123 4.18569 4.20321 4.20821 4.21820 4.22575 4.23643 4.23912 4.25130 4.27334 4.28333 4.28512 4.29852 4.30398 4.30553 4.31040 4.32974 4.33156 4.33846 4.34197 4.34698 4.35255 4.36414 4.37160 4.37956 4.39039 4.39716 4.41013 4.42071 4.42698 4.44018 4.45935 4.47043 4.47541 4.48023 4.48915 4.49451 4.50703 4.51364 4.53332 4.53501 4.54329 4.56251 4.56557 4.57538 4.58938 4.59613 4.61643 4.62109 4.63462 4.64785 4.65477 4.66006 4.66801 4.67532 4.67986 4.69416 4.69823 4.70973 4.71163 4.71965 4.72224 4.72585 4.73787 4.73987 4.74790 4.75714 4.76091 4.77417 4.77710 4.78427 4.79067 4.80247 4.80789 4.81121 4.82100 4.83257 4.86134 4.87420 4.88247 4.89484 4.90252 4.91606 4.92376 4.93895 4.94086 4.95883 4.96575 4.97013 4.97746 4.98311 5.00276 5.00592 5.02943 5.06787 5.07511 5.11305 5.11502 5.11933 5.12754 5.14685 5.16314 5.16363 5.17422 5.19698 5.22832 5.25297 5.31731 5.32270 5.37574 5.38276 5.39162 5.40481 5.42217 5.47754 5.50683 5.53173 5.56263 5.60617 5.61819 5.64866 5.66724 5.67359 5.70034 5.72137 5.73435 5.74699 5.77487 5.79650 5.81594 5.84127 5.85090 5.88180 5.91889 5.92512 5.94391 5.94747 5.97276 6.00491 6.03365 6.05413 6.11422 6.15919 6.17792 6.26306 6.29779 6.31193 6.38463 6.40667 6.45966 6.47879 6.48956 6.51856 6.52801 6.53444 6.55176 6.58163 6.58697 6.59084 6.60056 6.61200 6.62159 6.62325 6.62724 6.66157 6.66897 6.67526 6.72504 6.73200 6.73789 6.73939 6.74087 6.74615 6.77929 6.78545 6.83085 6.83547 6.84612 6.85126 6.89527 6.89770 6.90966 6.92366 6.93075 7.00654 7.04220 7.08291 7.09732 7.10549 7.13580 7.15775 7.15900 7.17578 7.18224 7.21286 7.23082 7.24702 7.26319 7.27431 7.27581 7.27832 7.29007 7.30358 7.30878 7.32389 7.32916 7.33996 7.34305 7.34621 7.36602 7.36921 7.37717 7.39121 7.40751 7.43296 7.44062 7.44543 7.45731 7.46246 7.46978 7.47885 7.48330 7.49878 7.50324 7.51603 7.52013 7.53480 7.57513 7.57969 7.61060 7.61471 7.64116 7.64275 7.64605 7.66062 7.67054 7.67967 7.68264 7.70488 7.71885 7.73281 7.80119 7.81207 7.84880 7.85520 7.86354 7.87629 7.91383 7.92548 7.93804 7.94069 7.95717 7.95833 7.96898 7.97425 7.97872 7.99931 8.03676 8.05905 8.06906 8.09317 8.09766 8.10269 8.12861 8.16689 8.17171 8.18740 8.27731 8.30340 8.31724 8.32685 8.33413 8.33994 8.38822 8.43090 8.45107 8.49601 8.49974 8.51339 8.56466 8.74687 8.87877 8.92964 8.97805 9.03997 9.09308 9.12617 9.37413 9.39188 10.37039 10.56979 10.64397 10.65887 10.84448 10.89947 11.25814 11.31402 11.39432 11.46078 14.42089 14.43852 14.47347 14.49804 14.67328 14.68356 14.83934 14.85219 15.08553 15.12366 19.28679 19.29768 19.31563 19.32827 19.34860 19.35296 19.35665 19.36500 19.37136 19.37411 19.38409 19.40053 19.44897 19.45639 19.46009 19.49075 19.61550 19.73386 19.84071 19.85926 24.01953 24.07283 24.39541 24.40188 24.41969 24.53661 24.56091 24.94301 24.96334 25.00381 25.00544 25.14764 25.16492 25.37148 25.37255 25.41145 25.42597 25.78686 25.80154 36.16740 36.18817 50.43882 50.46782 66.96139 67.03294 67.03526 67.05046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.516199 -0.469832 -0.538093 -0.585960 -0.940444 -0.816859 -0.804686 -0.684146 -0.061487 -0.408426 0.177930 1.186170 0.776428 0.592702 -0.148172 -0.763971 -0.360033 0.282576 -0.192844 -0.386878 0.303233 1.531263 0.355828 0.534793 -0.358046 -0.511832 0.012518 0.150435 0.164843 0.169326 0.155935 0.157221 0.170227 0.152890 0.162801 0.316385 0.158637 0.160004 0.180503 0.168335 0.155391 0.160167 0.211362 -0.00000 6.5735 2.7607 -1.1418 7.2205 -131.8253 -151.8938 -161.3367 39.8755 1.1668 -1.7888 16.5267 -3.5419 -12.9848 39.8755 1.1668 -1.7888 36.0866 93.3030 -29.1646 57.2357 -68.2848 17.4723 2.4128 -21.8235 13.7424 3.4982 -7130.7953 -5102.7536 -887.5360 303.7459 113.6343 309.9731 42.9906 -3.6570 -5.6547 -2219.2147 -1560.0439 -1056.9162 1.6264 -28.0550 41.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-04T00:00:00.000 0 Single Point tetflupyrolimet CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.5803379 RMSD=3.322e-09 Dipole=-2.4381712,0.3910273,-1.404389 Quadrupole=2.8995892,-9.6622109,6.7626217,-2.8715767,30.4135006,-0.0973132 PG=C01 [X(C19H16F4N2O2)] 0 -3.873102778 0.0930388527 3.1612717269 0 -2.6289645813 -1.6844015916 3.0658773622 0 -1.7271184873 0.281094968 2.8625024739 0 3.5473376339 2.3438281278 1.1591009204 0 2.0200220023 1.5668570006 -3.0137607055 0 1.5452183344 -1.4759553215 -1.0490722354 0 0.0484363348 0.8245619744 -3.9494493323 0 1.9415977403 0.4549611499 0.1133737854 0 -0.9113686875 -0.3570856191 -2.1513187417 0 0.2779961846 0.4819482836 -1.6520251445 0 -1.2384710329 0.2853984171 -3.5144101915 0 0.9125807275 1.0214914615 -2.9410693771 0 -2.0889273178 -0.478463172 -1.2078253848 0 1.3073201094 -0.2886866459 -0.8332009125 0 0.206872953 1.3881375395 -5.2799824096 0 -1.9259800539 -0.3696177333 0.1755023171 0 -3.3695050984 -0.7530159885 -1.705600959 0 -3.0186658533 -0.5210537652 1.0288391069 0 -4.4577798089 -0.9062877558 -0.8489659049 0 -4.2914363452 -0.7919625801 0.5280785005 0 2.9851693198 0.0535342414 0.9696081466 0 -2.8126895526 -0.4498356712 2.512327107 0 3.8038075681 1.0492166227 1.5117037087 0 3.2430907935 -1.2692570784 1.348621013 0 4.8429020455 0.78600095 2.3804729928 0 4.2923781539 -1.5560484459 2.2206044657 0 5.0940755353 -0.5394136011 2.7365393883 0 -0.5309608379 -1.3643533683 -2.3483738846 0 -0.0700507258 1.3604512858 -1.0987895707 0 -1.6117681395 -0.4340031315 -4.2435412728 0 -1.969991652 1.095377727 -3.4188907186 0 -0.0824592604 0.647652972 -6.0276280106 0 1.2482356234 1.6658233508 -5.4330514346 0 -0.4241507935 2.2745347528 -5.3973120498 0 -3.5255585082 -0.8498067621 -2.7737423294 0 1.7118692218 1.440803604 0.1350417617 0 -5.4398995759 -1.1131529335 -1.257253106 0 -5.1342913422 -0.9073987512 1.1980027599 0 2.6206441551 -2.062932296 0.9660590282 0 5.4373136212 1.6075930244 2.7607332406 0 4.476670191 -2.5864859758 2.5000652571 0 5.9076522082 -0.7687264129 3.4137292078 0 -0.9540801098 -0.1646736127 0.6035182427