Gaussian 16 GINC-DEPAZ09 APULGAR Optimization pyroxasulfone CONF25 water EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 100 100 642 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C12H14F5N3O4S)] C1[X(C12H14F5N3O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 377.20311599999985 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2996,.8386,-1.5609;.8079,-2.9258,-2.7605;.1783,-4.4561,-1.3832;-1.2255,-2.9769,-2.0684;2.7717,1.3074,.1444;3.2338,.2274,1.9447;-.3338,3.6408,.8384;-2.2887,-.1513,-1.1482;-1.5044,1.5894,-2.7951;1.0893,.5426,1.4053;-.2655,2.8708,-.2601;.9234,-1.8016,1.4356;.6418,-2.8173,.638;-1.572,3.3501,1.5862;-2.0439,2.0181,.9835;-1.179,1.9901,-.222;.3352,.0724,-1.6432;-2.5436,4.4762,1.2873;-1.2116,3.2599,3.0508;.5544,-.8902,-.54;.4138,-2.2889,-.5444;.8972,-.6321,.7704;.0434,-3.1679,-1.6864;1.2456,-2.0357,2.828;2.3493,1.0881,1.4034;-3.1078,2.024,.7464;-1.8458,1.1554,1.6249;.3673,-.403,-2.625;1.0566,.8888,-1.6613;-2.1442,5.4375,1.6118;-2.7688,4.536,.2209;-3.4819,4.3046,1.8152;-2.1061,3.0392,3.6332;-.4871,2.4653,3.232;-.8002,4.2012,3.4166;2.2896,-2.3186,2.9409;1.0452,-1.1417,3.4101;.6139,-2.8381,3.1964;2.3182,2.017,1.9669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393167/Gau-27876.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393167/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfo #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 pyroxasulfone CONF25 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 32 19 19 19 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 0 0 0 0 2 2 2 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 -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 1 1 1 1 2 3 4 5 6 7 7 10 10 11 12 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 21 24 24 24 25 8 9 16 17 23 23 23 25 25 11 14 22 25 16 13 22 24 21 15 18 19 16 26 27 20 28 29 30 31 32 33 34 35 21 22 23 36 37 38 39 1.4589 1.459 1.7701 1.8073 1.3404 1.3303 1.3387 1.3459 1.3476 1.3432 1.4754 1.3491 1.373 1.2694 1.3218 1.3457 1.4482 1.3149 1.5363 1.517 1.511 1.484 1.09 1.0932 1.4805 1.0913 1.0896 1.0904 1.0916 1.0901 1.0899 1.0905 1.0905 1.4058 1.3788 1.488 1.0875 1.0855 1.0856 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 16 11 22 7 13 13 22 12 7 7 7 15 15 18 14 14 14 16 16 26 1 1 11 1 1 1 20 20 28 14 14 14 30 30 31 14 14 14 33 33 34 17 17 21 13 13 20 10 10 12 2 2 2 3 3 4 12 12 12 36 36 37 5 5 5 6 6 10 1 1 1 1 1 1 7 10 11 12 12 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 16 17 16 17 17 14 25 16 22 24 24 21 15 18 19 18 19 19 16 26 27 26 27 27 11 15 15 20 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 22 22 20 23 23 12 20 20 3 4 21 4 21 21 36 37 38 37 38 38 6 10 39 10 39 39 119.5584 105.8787 109.7851 108.3359 107.855 104.3927 110.1312 118.4202 109.6723 111.4286 120.2223 128.3231 105.7094 103.2829 106.9448 107.6283 111.6872 113.6876 112.8346 98.9764 112.3638 113.4763 113.0977 110.8607 107.9883 118.5355 125.9448 115.5105 112.0648 104.6094 106.3817 112.5078 113.6712 106.9765 111.1709 111.4212 109.8181 108.5387 108.0564 107.7108 109.5307 111.2889 111.319 107.9955 107.7714 108.8137 129.0338 128.5616 102.3585 112.3122 119.7311 127.9544 121.4229 130.209 108.1805 107.4341 106.6306 111.4918 107.4144 111.8284 111.7592 110.8225 109.9608 108.441 109.6177 109.3327 108.6233 105.8908 110.7357 110.7717 110.3674 110.8769 108.2126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 17 17 8 8 8 9 9 9 16 16 16 14 11 11 11 25 25 22 22 22 7 7 22 24 13 13 24 24 13 13 13 22 22 22 12 12 7 7 7 18 18 18 19 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 14 14 26 26 27 27 1 1 28 28 29 29 17 17 22 22 17 17 21 21 13 13 13 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 14 14 14 22 22 25 25 25 16 16 13 13 22 22 22 22 24 24 24 24 24 24 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 15 11 15 11 15 20 28 29 20 28 29 20 28 29 16 15 18 19 12 20 5 6 39 1 15 21 21 10 20 10 20 36 37 38 36 37 38 20 23 16 26 27 16 26 27 16 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 1 11 1 11 21 22 21 22 21 22 13 23 13 23 10 12 10 12 2 3 4 2 3 4 171.7796 -7.0628 -58.8312 122.3264 55.9101 -122.9323 -38.892 83.2838 -163.6915 -170.7021 -48.5263 64.4984 74.2182 -163.606 -50.5813 -9.6352 15.3129 -102.6472 135.8535 96.1166 -89.4828 59.1218 -57.8043 -179.2926 -179.7698 -0.8082 -0.9255 -179.2205 176.6121 1.1105 -5.2657 179.2326 82.0579 -156.5904 -37.9537 -95.919 25.4327 144.0694 0.3984 -179.1064 -13.9423 -133.5762 103.5515 100.65 -18.9839 -141.8562 -130.2609 110.1053 -12.767 -60.7699 60.4418 179.6999 -173.0819 -51.8703 67.3878 57.3811 178.5928 -62.1491 -179.6525 -60.3099 61.2644 -65.9075 53.4351 175.0094 62.5974 -178.06 -56.4857 -171.1497 9.9771 -52.0624 129.0644 69.3916 -109.4816 97.5699 -79.5155 -19.9829 162.9317 -141.7682 41.1464 -177.4233 2.0314 0.244 179.6987 1.9263 176.8986 -175.7563 -0.784 -129.364 -9.0604 111.4042 51.217 171.5205 -68.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 667 A 642 A 1026 667 2822.2705681792 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.63D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 6.16D-07 NBFU= 641 Berny optimization. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00184 0.00327 0.00542 0.00600 0.00639 0.00773 0.01181 0.01336 0.01691 0.01761 0.01909 0.02073 0.02146 0.02843 0.03303 0.03534 0.03917 0.04870 0.04980 0.05603 0.05704 0.05736 0.05818 0.05868 0.05891 0.05957 0.06229 0.07716 0.07884 0.08044 0.08475 0.09150 0.09257 0.09344 0.09437 0.10737 0.11129 0.11261 0.12969 0.13458 0.14345 0.15666 0.15867 0.15978 0.15993 0.16001 0.16005 0.16007 0.16023 0.16087 0.16111 0.16296 0.17979 0.18472 0.21901 0.23098 0.24347 0.24505 0.24776 0.24823 0.24969 0.25034 0.25088 0.25194 0.25346 0.25512 0.26722 0.27033 0.28048 0.28702 0.29625 0.30604 0.30951 0.31348 0.33711 0.34008 0.34544 0.34632 0.34661 0.34728 0.34765 0.34782 0.34796 0.34817 0.34876 0.34981 0.35099 0.35179 0.35324 0.35342 0.36292 0.38125 0.39477 0.43077 0.47414 0.49303 0.50566 0.53915 0.54964 0.55721 0.56147 0.57318 0.58650 0.59281 0.60349 0.63059 0.68527 0.79800 0.89538 0.92863 -2.32213543e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.78675 2.78675 3.39824 3.47713 2.56625 2.54343 2.56626 2.58225 2.58052 2.59332 2.85816 2.57670 2.60459 2.41117 2.53733 2.55637 2.75954 2.51468 2.92257 2.87072 2.86459 2.82171 2.06102 2.06469 2.80307 2.06167 2.05916 2.06390 2.06506 2.06564 2.06552 2.06125 2.06450 2.66950 2.62176 2.82248 2.05982 2.05532 2.05621 2.05293 2.07528 1.84903 1.91941 1.90917 1.86945 1.82635 1.92284 2.07094 1.90667 1.94012 2.11226 2.23002 1.83785 1.79649 1.85220 1.86083 1.96335 1.99241 1.97952 1.74608 1.96290 1.97316 1.95355 1.93450 1.89187 2.05493 2.19504 2.03187 1.98397 1.80135 1.81713 1.96888 1.97496 1.90374 1.92629 1.92855 1.91039 1.90458 1.89781 1.89567 1.90689 1.93135 1.92554 1.89927 1.89208 1.90808 2.26686 2.22886 1.78743 1.96341 2.08715 2.23255 2.11410 2.26878 1.89573 1.87197 1.85222 1.94370 1.86397 1.96074 1.96470 1.91849 1.89511 1.89273 1.91847 1.92242 1.91623 1.84610 1.93501 1.92723 1.93116 1.93110 1.89347 -3.00070 0.19876 -0.74393 2.45553 1.25407 -1.82966 -0.86239 1.27609 -3.01913 -3.14078 -1.00230 0.98567 1.11666 -3.02805 -1.04008 -0.11892 0.18705 -1.87865 2.28921 1.71743 -1.53910 1.03892 -1.00373 -3.12519 -3.09721 -0.00804 -0.01632 -3.11853 3.07066 0.02192 -0.11363 3.12081 1.35737 -2.82661 -0.74521 -1.73776 0.36146 2.44286 0.00479 3.13521 -0.17033 -2.24597 1.88749 1.81576 -0.25988 -2.40960 -2.17961 2.02794 -0.12179 -1.05683 1.05135 3.13822 -3.00859 -0.90041 1.18647 0.98030 3.08848 -1.10783 3.13720 -1.05514 1.05877 -1.17476 0.91607 3.02999 1.10513 -3.08721 -0.97330 -3.07597 0.12281 -0.99349 2.20529 1.12096 -1.96345 1.72596 -1.40413 -0.31726 2.83584 -2.48908 0.66402 -3.12450 0.02941 0.00777 -3.12151 0.07746 3.11527 -3.05509 -0.01728 -2.30904 -0.20867 1.89636 0.81947 2.91984 -1.25832 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00024 0.00001 0.00000 0.00000 0.00002 -0.00025 -0.00015 0.00025 0.00024 0.00023 -0.00001 -0.00001 0.00005 -0.00021 0.00004 -0.00004 0.00032 0.00024 -0.00032 -0.00034 -0.00033 -0.00063 -0.00064 -0.00064 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00004 -0.00005 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00003 0.00002 0.00004 -0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00022 -0.00004 0.00028 0.00002 0.00030 0.00005 -0.00018 -0.00025 0.00002 -0.00004 0.00012 0.00021 -0.00008 0.00001 0.00038 0.00036 0.00041 0.00044 0.00043 0.00048 2.78676 2.78676 3.39820 3.47706 2.56630 2.54344 2.56622 2.58225 2.58051 2.59327 2.85808 2.57670 2.60461 2.41119 2.53733 2.55635 2.75954 2.51469 2.92260 2.87073 2.86460 2.82172 2.06102 2.06468 2.80308 2.06168 2.05916 2.06390 2.06506 2.06563 2.06552 2.06124 2.06450 2.66950 2.62175 2.82246 2.05982 2.05532 2.05622 2.05293 2.07529 1.84903 1.91935 1.90918 1.86942 1.82643 1.92285 2.07097 1.90671 1.94012 2.11226 2.23003 1.83786 1.79650 1.85221 1.86086 1.96334 1.99241 1.97949 1.74607 1.96287 1.97316 1.95354 1.93453 1.89188 2.05493 2.19508 2.03183 1.98399 1.80130 1.81720 1.96888 1.97493 1.90374 1.92629 1.92855 1.91039 1.90458 1.89781 1.89567 1.90687 1.93135 1.92555 1.89927 1.89208 1.90808 2.26687 2.22883 1.78744 1.96339 2.08718 2.23255 2.11417 2.26872 1.89573 1.87196 1.85220 1.94369 1.86400 1.96075 1.96470 1.91849 1.89510 1.89275 1.91846 1.92242 1.91623 1.84610 1.93501 1.92721 1.93117 1.93110 1.89347 -3.00048 0.19899 -0.74369 2.45578 1.25433 -1.82939 -0.86263 1.27582 -3.01938 -3.14097 -1.00251 0.98547 1.11643 -3.02830 -1.04032 -0.11892 0.18705 -1.87865 2.28923 1.71719 -1.53925 1.03917 -1.00349 -3.12496 -3.09722 -0.00806 -0.01627 -3.11874 3.07070 0.02188 -0.11332 3.12106 1.35705 -2.82694 -0.74554 -1.73838 0.36081 2.44222 0.00475 3.13522 -0.17034 -2.24595 1.88752 1.81576 -0.25985 -2.40957 -2.17966 2.02791 -0.12180 -1.05680 1.05137 3.13826 -3.00857 -0.90040 1.18648 0.98036 3.08853 -1.10777 3.13725 -1.05511 1.05882 -1.17469 0.91614 3.03007 1.10517 -3.08719 -0.97326 -3.07597 0.12282 -0.99352 2.20527 1.12095 -1.96345 1.72618 -1.40416 -0.31698 2.83586 -2.48878 0.66407 -3.12469 0.02916 0.00779 -3.12155 0.07758 3.11548 -3.05517 -0.01727 -2.30866 -0.20830 1.89678 0.81991 2.92027 -1.25784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001191 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.150960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 5 6 7 7 10 10 11 12 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 21 24 24 24 25 8 9 16 17 23 23 23 25 25 11 14 22 25 16 13 22 24 21 15 18 19 16 26 27 20 28 29 30 31 32 33 34 35 21 22 23 36 37 38 39 1.4747 1.4747 1.7983 1.84 1.358 1.3459 1.358 1.3665 1.3656 1.3723 1.5125 1.3635 1.3783 1.2759 1.3427 1.3528 1.4603 1.3307 1.5466 1.5191 1.5159 1.4932 1.0906 1.0926 1.4833 1.091 1.0897 1.0922 1.0928 1.0931 1.093 1.0908 1.0925 1.4126 1.3874 1.4936 1.09 1.0876 1.0881 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 16 11 22 7 13 13 22 12 7 7 7 15 15 18 14 14 14 16 16 26 1 1 11 1 1 1 20 20 28 14 14 14 30 30 31 14 14 14 33 33 34 17 17 21 13 13 20 10 10 12 2 2 2 3 3 4 12 12 12 36 36 37 5 5 5 6 6 10 1 1 1 1 1 1 7 10 11 12 12 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 16 17 16 17 17 14 25 16 22 24 24 21 15 18 19 18 19 19 16 26 27 26 27 27 11 15 15 20 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 22 22 20 23 23 12 20 20 3 4 21 4 21 21 36 37 38 37 38 38 6 10 39 10 39 39 118.9048 105.9416 109.9743 109.3874 107.1114 104.6419 110.1707 118.6561 109.2444 111.1606 121.0235 127.771 105.3011 102.9312 106.1235 106.6176 112.4916 114.1567 113.418 100.043 112.4656 113.0539 111.9302 110.8387 108.3961 117.739 125.7664 116.4177 113.6732 103.2095 104.1138 112.8087 113.157 109.0762 110.3685 110.4977 109.4575 109.1245 108.7367 108.6139 109.2566 110.6582 110.3253 108.8203 108.4082 109.325 129.8813 127.7043 102.4121 112.4954 119.5851 127.9159 121.1292 129.9918 108.6172 107.2559 106.1245 111.3659 106.7978 112.3421 112.5689 109.9216 108.5817 108.4455 109.9201 110.1465 109.7919 105.7739 110.8678 110.422 110.6471 110.644 108.488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 17 17 8 8 8 9 9 9 16 16 16 14 11 11 11 25 25 22 22 22 7 7 22 24 13 13 24 24 13 13 13 22 22 22 12 12 7 7 7 18 18 18 19 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 14 14 26 26 27 27 1 1 28 28 29 29 17 17 22 22 17 17 21 21 13 13 13 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 14 14 14 22 22 25 25 25 16 16 13 13 22 22 22 22 24 24 24 24 24 24 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 11 15 11 15 11 15 20 28 29 20 28 29 20 28 29 16 15 18 19 12 20 5 6 39 1 15 21 21 10 20 10 20 36 37 38 36 37 38 20 23 16 26 27 16 26 27 16 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 1 11 1 11 21 22 21 22 21 22 13 23 13 23 10 12 10 12 2 3 4 2 3 -171.9273 11.3881 -42.624 140.6914 71.853 -104.8316 -49.4112 73.1147 -172.9831 -179.9534 -57.4274 56.4747 63.9798 -173.4942 -59.5921 -6.8138 10.7173 -107.6386 131.1621 98.4017 -88.1839 59.526 -57.5096 -179.0604 -177.4573 -0.4608 -0.935 -178.6784 175.9359 1.2559 -6.5106 178.8094 77.7714 -161.9526 -42.6972 -99.5661 20.7099 139.9653 0.2746 179.6345 -9.7593 -128.6846 108.1454 104.0353 -14.89 -138.0601 -124.8825 116.1922 -6.9778 -60.5521 60.2378 179.807 -172.3796 -51.5897 67.9796 56.1671 176.957 -63.4737 179.7486 -60.4552 60.6632 -67.309 52.4872 173.6056 63.3195 -176.8842 -55.7658 -176.24 7.0365 -56.9225 126.354 64.2262 -112.4973 98.8902 -80.4505 -18.1775 162.4818 -142.6137 38.0456 -179.0208 1.6848 0.4451 -178.8493 4.4381 178.492 -175.0438 -0.99 -132.2981 -11.9556 108.6535 46.9523 167.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499525946 PCM SMD-Coulomb. 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3.635156 5.281393 0.000000 C12H14F5N3O4S 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2729,-2.1907,.5045;-4.0191,-.9448,.8762;-4.7143,-.0428,-.9794;-3.4174,-1.7827,-1.034;.5256,1.6661,2.5429;.2291,3.5133,1.4265;3.5648,-.1717,.5159;-.2994,-2.6526,-.7737;.5949,-3.1871,1.5428;.7386,1.6298,.293;2.5222,-.9013,1.0297;-1.2703,1.9717,-.9085;-2.4584,1.3873,-1.1317;3.5317,-.2081,-.9957;2.1523,-.8393,-1.2967;1.7588,-1.2724,.0771;-.8383,-.9439,1.2767;4.6847,-1.101,-1.4215;3.6741,1.2255,-1.4672;-1.2567,.1362,.35;-2.4543,.2865,-.384;-.5369,1.2632,-.0195;-3.6479,-.6113,-.3868;-.9226,3.2381,-1.5471;.9543,2.3563,1.4443;2.2209,-1.6821,-1.9855;1.4325,-.1226,-1.6993;-1.677,-1.544,1.6328;-.2728,-.5783,2.1334;5.634,-.6876,-1.074;4.561,-2.1068,-1.0125;4.7094,-1.1685,-2.5122;3.66,1.2488,-2.5599;2.853,1.8375,-1.0916;4.6232,1.6449,-1.1254;-1.4182,4.0616,-1.033;.1563,3.3662,-1.4981;-1.2422,3.1986,-2.5865;2.0164,2.5711,1.5222; 0.2799586 0.1694135 0.1350025 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= 658 658 658 658 658 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.75D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 6.63D-07 NBFU= 641 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= 659 658 659 659 659 MxSgAt= 39 MxSgA2= 39. 1 2.79353779e+00 3.75251898e+00 -1.54810686e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 9 9 9 9 9 8 8 8 8 7 7 7 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 0.008791153 0.003063642 0.004812078 0.008445603 0.002974695 -0.013087773 0.000836378 -0.015342169 0.002312735 -0.015353449 0.001389215 -0.005964539 0.004435464 0.003508570 -0.014108949 0.009900383 -0.008492773 0.007118799 0.009867615 0.014274540 0.009845641 -0.012416488 -0.010471950 0.002599113 -0.003846247 0.007143805 -0.016692169 -0.008169994 0.007716292 0.006993800 0.011116165 -0.002067804 -0.016639158 0.003062773 0.003847253 0.012461435 -0.001589106 -0.019187498 0.002453426 -0.010382154 0.000380734 0.009605454 -0.004115340 -0.004316084 0.002412328 -0.007275390 -0.004615736 0.001778382 0.008776747 -0.003164534 -0.003386665 -0.002967045 0.004102792 -0.000912971 0.001830015 -0.000428026 0.004385434 0.000662552 0.001660509 -0.005696990 -0.001880928 0.002799463 -0.010361843 -0.000684125 0.000810409 -0.003408821 0.004004662 0.006414893 0.010643183 0.001060056 -0.000804160 0.008259775 -0.005026207 0.008571383 0.006866060 -0.000166195 0.000158120 -0.000680343 0.001159115 -0.000405080 -0.000095635 -0.001862111 -0.001148763 0.000040196 -0.001003980 0.001406167 0.001603819 0.001918632 0.000553608 0.000651681 0.001128454 -0.000991298 -0.001503502 -0.001254408 -0.001216716 0.001506044 -0.002095771 -0.000388617 0.000328745 0.001302062 -0.000957835 -0.001338576 0.000738003 0.001754977 -0.000837022 0.002209144 0.000059726 -0.000855743 0.000093010 0.002837025 -0.000945721 -0.001300540 -0.001629838 -0.000194197 0.000051491 0.000201062 0.000032490 0.019187498 0.006240366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1828.64415057240 -1828.64415255904 -0.000001986639 -1828.64415251870 0.000000040338 -1828.64415259113 -0.000000072429 -1828.64415259195 -0.000000000818 -1828.64415259240 -0.000000000451 -1828.64415259210 0.000000000293 -1828.64415259210 0.000000000007 -1828.64415259218 -0.000000000081 -1828.64415259 9 1.823183242116e+03 -9.939093688316e+03 3.472367041324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819885 LenY= 4245374329 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) PT211127S 2022-11-15T02:46:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F F F O O O O N N N 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 1.439207 -0.097763 -0.118007 -0.079233 -0.164391 -0.163734 0.135833 -0.320181 -0.145001 0.088570 -0.151197 0.259327 -0.266369 -0.076365 -0.510219 -0.670217 -1.907191 -0.511619 -0.605063 1.031501 -0.279069 -0.489619 0.653172 -0.338347 0.276687 0.219702 0.232947 0.304364 0.317849 0.170253 0.170841 0.177187 0.177837 0.176589 0.170451 0.216771 0.206405 0.201278 0.266810 -0.00000 -89.07511 -24.72899 -24.72668 -24.72436 -24.71603 -24.71595 -19.20937 -19.18999 -19.14341 -19.14294 -14.42548 -14.40421 -14.36732 -10.44854 -10.40828 -10.29760 -10.25490 -10.25036 -10.24019 -10.23529 -10.21801 -10.21272 -10.19745 -10.16115 -10.16107 -8.13957 -6.10228 -6.10140 -6.10026 -1.33295 -1.29625 -1.24662 -1.24163 -1.22900 -1.13733 -1.13462 -1.12713 -1.08518 -1.03040 -0.89851 -0.88590 -0.85027 -0.83194 -0.79085 -0.76940 -0.73834 -0.72318 -0.71018 -0.69929 -0.68568 -0.65204 -0.63796 -0.61885 -0.61493 -0.61193 -0.59858 -0.59616 -0.58768 -0.56743 -0.54991 -0.52652 -0.52080 -0.51062 -0.50188 -0.49534 -0.49246 -0.48969 -0.48839 -0.48602 -0.47978 -0.46960 -0.45448 -0.45213 -0.44989 -0.44773 -0.44166 -0.43656 -0.43385 -0.42959 -0.42872 -0.42386 -0.41321 -0.41043 -0.40753 -0.40675 -0.39939 -0.39778 -0.37940 -0.37709 -0.36780 -0.36139 -0.35821 -0.34681 -0.33715 -0.33033 -0.32809 -0.32340 -0.28786 -0.27619 -0.27183 -0.06425 -0.02827 -0.01632 -0.00105 0.01233 0.01596 0.02224 0.02664 0.03177 0.03317 0.03483 0.03923 0.04445 0.04740 0.05261 0.05457 0.05720 0.06131 0.06561 0.06749 0.07030 0.07519 0.07789 0.07880 0.08345 0.08743 0.08889 0.09362 0.09548 0.09637 0.10277 0.10419 0.10917 0.11217 0.11420 0.11959 0.12332 0.12683 0.12950 0.13144 0.13715 0.13873 0.14181 0.14447 0.15001 0.15283 0.15353 0.16012 0.16321 0.16598 0.16712 0.16987 0.17537 0.17820 0.18090 0.18232 0.18596 0.18856 0.19447 0.19684 0.19896 0.20483 0.20578 0.20836 0.21114 0.21224 0.21692 0.22021 0.22238 0.22526 0.22637 0.23069 0.23500 0.23863 0.24119 0.24617 0.24852 0.25341 0.25720 0.26072 0.26154 0.26681 0.26888 0.27010 0.27485 0.27757 0.28139 0.28260 0.28815 0.28972 0.29197 0.29564 0.29968 0.30483 0.30753 0.31155 0.31213 0.31554 0.32022 0.32327 0.32735 0.33419 0.33640 0.34161 0.34470 0.34730 0.35144 0.35454 0.35904 0.36046 0.36448 0.36716 0.36912 0.37543 0.37656 0.38357 0.38641 0.38722 0.39446 0.39583 0.39734 0.40610 0.40885 0.41201 0.41463 0.41620 0.42522 0.42748 0.43245 0.44090 0.44785 0.44890 0.45336 0.45792 0.45901 0.47220 0.47772 0.48251 0.49086 0.49714 0.50156 0.50500 0.51511 0.51702 0.52797 0.53145 0.53420 0.54268 0.55444 0.55703 0.56450 0.56925 0.57272 0.58017 0.58805 0.59097 0.59585 0.59904 0.62090 0.63690 0.63771 0.64896 0.65042 0.65254 0.65501 0.66871 0.67569 0.67963 0.68278 0.68799 0.69099 0.69158 0.70546 0.71452 0.71932 0.72163 0.73580 0.73753 0.74425 0.75522 0.76031 0.76721 0.77262 0.78186 0.78600 0.78826 0.79969 0.81015 0.81799 0.81946 0.82122 0.83380 0.84185 0.84947 0.85822 0.86703 0.87534 0.88501 0.90994 0.91312 0.91716 0.92613 0.93941 0.94480 0.95018 0.96404 0.97459 0.98247 0.99164 0.99493 1.00796 1.02080 1.03447 1.04276 1.05376 1.05723 1.08290 1.09579 1.10029 1.10072 1.12224 1.12901 1.13144 1.13653 1.15288 1.15904 1.16575 1.17751 1.18876 1.19243 1.20317 1.21389 1.21665 1.22731 1.23747 1.25445 1.26053 1.26983 1.28029 1.28851 1.31563 1.32435 1.33405 1.33952 1.34543 1.36337 1.37845 1.38504 1.39673 1.40287 1.41349 1.42279 1.43266 1.44032 1.44497 1.44717 1.45560 1.45988 1.46142 1.46799 1.47217 1.48374 1.48441 1.48702 1.49059 1.49989 1.50097 1.50788 1.51149 1.52002 1.52733 1.53574 1.54250 1.54512 1.54729 1.57399 1.57866 1.58331 1.59359 1.59441 1.60361 1.61331 1.61505 1.62351 1.63625 1.64393 1.65070 1.65494 1.65706 1.66379 1.66775 1.67615 1.68748 1.70162 1.70852 1.71830 1.72565 1.74054 1.74916 1.76257 1.76455 1.77531 1.77823 1.79067 1.80296 1.80610 1.82508 1.83076 1.84765 1.86149 1.87148 1.88184 1.88769 1.89856 1.90771 1.91658 1.92343 1.93421 1.93821 1.94410 1.95128 1.95854 1.97764 1.99248 1.99828 2.00388 2.00614 2.02395 2.03974 2.04681 2.05463 2.07985 2.08416 2.10115 2.11145 2.12091 2.13212 2.14143 2.15125 2.17877 2.19876 2.20267 2.21072 2.21454 2.21878 2.22958 2.24438 2.27902 2.31627 2.32394 2.35949 2.37791 2.38660 2.39907 2.40482 2.44906 2.45804 2.47467 2.47936 2.49679 2.50640 2.51275 2.52230 2.53292 2.53765 2.55293 2.55855 2.56677 2.57531 2.60104 2.60710 2.61152 2.63468 2.65288 2.66157 2.67639 2.68945 2.71121 2.71320 2.72960 2.73932 2.74459 2.75461 2.75515 2.76975 2.78074 2.79574 2.80699 2.81321 2.82151 2.82595 2.83318 2.84480 2.85345 2.86576 2.88921 2.90455 2.91861 2.92165 2.93066 2.95342 2.95927 2.97010 2.97777 2.98535 2.99966 3.01314 3.03850 3.04357 3.04924 3.05927 3.07448 3.08570 3.09888 3.10341 3.12260 3.13409 3.16585 3.19806 3.21738 3.22564 3.26035 3.29595 3.31699 3.36676 3.37366 3.41906 3.44394 3.47445 3.50897 3.53251 3.59033 3.59603 3.60209 3.69758 3.70164 3.73642 3.73884 3.74789 3.75550 3.75785 3.76045 3.76512 3.76684 3.77209 3.77680 3.78205 3.79292 3.81628 3.82646 3.83418 3.84500 3.85664 3.85946 3.86758 3.87407 3.90132 3.90788 3.92254 3.94193 3.95742 3.98482 4.02147 4.03531 4.09502 4.09820 4.12952 4.13617 4.16634 4.16978 4.19963 4.27026 4.29368 4.31707 4.33024 4.38804 4.55236 4.66436 4.72021 4.73243 4.89862 4.90718 4.92728 4.98773 5.03267 5.07888 5.09505 5.10846 5.13235 5.15360 5.21864 5.28548 5.38093 5.43078 5.47944 5.77627 5.79213 6.33292 6.34233 6.35823 6.36305 6.37948 6.38198 6.38838 6.40770 6.41801 6.42832 6.48254 6.60078 6.71305 6.72443 6.75142 8.17588 17.38985 17.46004 17.52732 23.52383 23.64095 23.71171 23.74241 23.87228 23.90526 23.91662 23.94036 23.95534 23.97896 23.99673 24.09058 35.51203 35.52816 35.57940 49.87117 49.91896 49.92517 49.94604 66.74590 66.76016 66.77084 66.81243 66.81887 189.29611 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 S F F F F F O O O O N N N 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 1.363856 -0.104606 -0.119547 -0.087182 -0.167385 -0.158595 0.074995 -0.342462 -0.199493 0.142079 -0.110883 0.377595 -0.276676 -0.085919 -0.470799 -0.593299 -2.040823 -0.442720 -0.623624 1.096522 -0.156258 -0.766766 0.599813 -0.304641 0.333932 0.224351 0.245366 0.314255 0.320300 0.171137 0.174604 0.177751 0.178016 0.181671 0.172048 0.218002 0.210784 0.202237 0.272362 -0.00000 2.59979884e+00 4.13031881e+00 -1.77824279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6080 10.4982 -4.5198 13.2026 -158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874 -0.9975 -4.6146 5.6120 4.3888 -21.6915 -0.8874 70.9633 139.8607 -8.6440 -3.6051 14.2685 -19.9816 -2.0312 28.4444 -34.3268 28.5868 -5894.2271 -3184.7361 -1322.4062 105.9610 -205.2518 79.9979 38.5399 -15.6971 48.3057 -1423.3309 -1172.0693 -759.0868 74.4697 -5.0396 45.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1828.6441526 1.864E-9 8.887E-6 3.6971836,-11.5115414,7.8143578,-6.6600447,-8.9162023,7.6519299 C01 [X(C12H14F5N3O4S1)] 0.8692815 1.1120642 4.9988296 0.000023124 0.000011736 0.000012606 0.000005956 -0.000003917 0.000003330 0.000005053 -0.000007555 0.000009814 0.000016182 -0.000002775 0.000006903 -0.000000708 0.000004437 0.000000124 -0.000009828 0.000011957 -0.000003973 -0.000006066 -0.000004654 -0.000011091 -0.000011037 -0.000023573 0.000004407 0.000005108 -0.000002449 -0.000010214 0.000004581 0.000014794 -0.000008947 0.000004598 0.000014776 0.000014769 0.000015342 0.000004895 -0.000009664 0.000003781 0.000008562 0.000011833 0.000009950 0.000002443 -0.000009819 0.000003012 -0.000011852 -0.000000925 -0.000013507 -0.000021690 -0.000022567 0.000005137 0.000009002 -0.000004752 -0.000003929 -0.000000324 -0.000006067 -0.000001965 0.000008735 -0.000005265 -0.000008110 -0.000001362 0.000011403 0.000007624 -0.000009091 -0.000008679 -0.000019087 -0.000026696 0.000019829 -0.000012901 0.000000452 0.000010717 -0.000006451 0.000005638 0.000005759 0.000011727 -0.000008043 0.000012413 0.000000447 0.000002215 -0.000004695 -0.000003665 0.000003692 -0.000000069 -0.000002694 -0.000005024 0.000000549 0.000002188 -0.000008873 0.000002974 -0.000004020 0.000001083 -0.000009354 -0.000003313 -0.000001090 -0.000007451 -0.000003505 0.000001794 -0.000007350 -0.000003466 0.000002780 -0.000004508 -0.000003460 0.000002825 -0.000001630 -0.000004904 0.000003420 -0.000004159 0.000000064 0.000005795 0.000007071 0.000000180 0.000006648 0.000003039 0.000000857 0.000005289 0.000004955 -0.000002293 0.000005995 -0.000001317 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1257,.9995,-1.8445;.6865,-3.033,-2.5976;-.0053,-4.4685,-1.1141;-1.3831,-3.01,-1.9427;2.8274,1.3231,-.011;3.2259,.3614,1.9028;-.3882,3.7162,.799;-2.2802,.099,-1.6681;-1.0421,1.8202,-3.0669;1.0837,.7393,1.3033;-.2923,3.0512,-.3976;.7478,-1.5899,1.5449;.4101,-2.6702,.8226;-1.5373,3.1633,1.6123;-1.9303,1.8867,.8327;-1.1121,2.0735,-.4023;.4415,.0426,-1.7267;-2.6256,4.2226,1.5792;-.9961,2.8987,3.0033;.5115,-.8415,-.5377;.2638,-2.2276,-.4238;.8336,-.4881,.7647;-.1088,-3.1855,-1.5075;1.0215,-1.6964,2.9754;2.3738,1.2235,1.2741;-2.9976,1.8453,.6119;-1.6492,.9661,1.3497;.4674,-.5102,-2.6669;1.2199,.805,-1.7402;-2.2635,5.1536,2.0208;-2.9426,4.4136,.551;-3.4895,3.8751,2.1518;-1.7966,2.5002,3.6318;-.1822,2.1734,2.9681;-.6343,3.8266,3.4526;2.0188,-2.1069,3.1332;.9552,-.7041,3.4157;.273,-2.3482,3.4215;2.3876,2.1963,1.7574; Gaussian 16 GINC-DEPAZ09 APULGAR Optimization pyroxasulfone CONF25 water EM64L-G16RevC.01 111 C1[X(C12H14F5N3O4S)] 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1257,.9995,-1.8445;.6865,-3.033,-2.5976;-.0053,-4.4685,-1.1141;-1.3831,-3.01,-1.9427;2.8274,1.3231,-.011;3.2259,.3614,1.9028;-.3882,3.7162,.799;-2.2802,.099,-1.6681;-1.0421,1.8202,-3.0669;1.0837,.7393,1.3033;-.2923,3.0512,-.3976;.7478,-1.5899,1.5449;.4101,-2.6702,.8226;-1.5373,3.1633,1.6123;-1.9303,1.8867,.8327;-1.1121,2.0735,-.4023;.4415,.0426,-1.7267;-2.6256,4.2226,1.5792;-.9961,2.8987,3.0033;.5115,-.8415,-.5377;.2638,-2.2276,-.4238;.8336,-.4881,.7647;-.1088,-3.1855,-1.5075;1.0215,-1.6964,2.9754;2.3738,1.2235,1.2741;-2.9976,1.8453,.6119;-1.6492,.9661,1.3497;.4674,-.5102,-2.6669;1.2199,.805,-1.7402;-2.2635,5.1536,2.0208;-2.9426,4.4136,.551;-3.4895,3.8751,2.1518;-1.7966,2.5002,3.6318;-.1822,2.1734,2.9681;-.6343,3.8266,3.4526;2.0188,-2.1069,3.1332;.9552,-.7041,3.4157;.273,-2.3482,3.4215;2.3876,2.1963,1.7574; Optimization pyroxasulfone CONF25 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 32 19 19 19 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 0 0 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/gaussian_results/15_herbicides/pyroxasulfone/water/CONF25/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 1 1 1 1 2 3 4 5 6 7 7 10 10 11 12 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 21 24 24 24 25 8 9 16 17 23 23 23 25 25 11 14 22 25 16 13 22 24 21 15 18 19 16 26 27 20 28 29 30 31 32 33 34 35 21 22 23 36 37 38 39 1.4747 1.4747 1.7983 1.84 1.358 1.3459 1.358 1.3665 1.3656 1.3723 1.5125 1.3635 1.3783 1.2759 1.3427 1.3528 1.4603 1.3307 1.5466 1.5191 1.5159 1.4932 1.0906 1.0926 1.4833 1.091 1.0897 1.0922 1.0928 1.0931 1.093 1.0908 1.0925 1.4126 1.3874 1.4936 1.09 1.0876 1.0881 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 16 11 22 7 13 13 22 12 7 7 7 15 15 18 14 14 14 16 16 26 1 1 11 1 1 1 20 20 28 14 14 14 30 30 31 14 14 14 33 33 34 17 17 21 13 13 20 10 10 12 2 2 2 3 3 4 12 12 12 36 36 37 5 5 5 6 6 10 1 1 1 1 1 1 7 10 11 12 12 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 16 17 16 17 17 14 25 16 22 24 24 21 15 18 19 18 19 19 16 26 27 26 27 27 11 15 15 20 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 22 22 20 23 23 12 20 20 3 4 21 4 21 21 36 37 38 37 38 38 6 10 39 10 39 39 118.9048 105.9416 109.9743 109.3874 107.1114 104.6419 110.1707 118.6561 109.2444 111.1606 121.0235 127.771 105.3011 102.9312 106.1235 106.6176 112.4916 114.1567 113.418 100.043 112.4656 113.0539 111.9302 110.8387 108.3961 117.739 125.7664 116.4177 113.6732 103.2095 104.1138 112.8087 113.157 109.0762 110.3685 110.4977 109.4575 109.1245 108.7367 108.6139 109.2566 110.6582 110.3253 108.8203 108.4082 109.325 129.8813 127.7043 102.4121 112.4954 119.5851 127.9159 121.1292 129.9918 108.6172 107.2559 106.1245 111.3659 106.7978 112.3421 112.5689 109.9216 108.5817 108.4455 109.9201 110.1465 109.7919 105.7739 110.8678 110.422 110.6471 110.644 108.488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 9 17 17 8 8 8 9 9 9 16 16 16 14 11 11 11 25 25 22 22 22 7 7 22 24 13 13 24 24 13 13 13 22 22 22 12 12 7 7 7 18 18 18 19 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 14 14 26 26 27 27 1 1 28 28 29 29 17 17 22 22 17 17 21 21 13 13 13 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 14 14 14 22 22 25 25 25 16 16 13 13 22 22 22 22 24 24 24 24 24 24 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 15 11 15 11 15 20 28 29 20 28 29 20 28 29 16 15 18 19 12 20 5 6 39 1 15 21 21 10 20 10 20 36 37 38 36 37 38 20 23 16 26 27 16 26 27 16 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 1 11 1 11 21 22 21 22 21 22 13 23 13 23 10 12 10 12 2 3 4 2 3 4 -171.9273 11.3881 -42.624 140.6914 71.853 -104.8316 -49.4112 73.1147 -172.9831 -179.9534 -57.4274 56.4747 63.9798 -173.4942 -59.5921 -6.8138 10.7173 -107.6386 131.1621 98.4017 -88.1839 59.526 -57.5096 -179.0604 -177.4573 -0.4608 -0.935 -178.6784 175.9359 1.2559 -6.5106 178.8094 77.7714 -161.9526 -42.6972 -99.5661 20.7099 139.9653 0.2746 179.6345 -9.7593 -128.6846 108.1454 104.0353 -14.89 -138.0601 -124.8825 116.1922 -6.9778 -60.5521 60.2378 179.807 -172.3796 -51.5897 67.9796 56.1671 176.957 -63.4737 179.7486 -60.4552 60.6632 -67.309 52.4872 173.6056 63.3195 -176.8842 -55.7658 -176.24 7.0365 -56.9225 126.354 64.2262 -112.4973 98.8902 -80.4505 -18.1775 162.4818 -142.6137 38.0456 -179.0208 1.6848 0.4451 -178.8493 4.4381 178.492 -175.0438 -0.99 -132.2981 -11.9556 108.6535 46.9523 167.2947 -72.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00156 0.00259 0.00280 0.00283 0.00382 0.00739 0.00775 0.00840 0.01012 0.01225 0.01377 0.01801 0.02101 0.02464 0.03187 0.03753 0.04185 0.04243 0.04316 0.04419 0.04431 0.04446 0.04541 0.04913 0.05082 0.05340 0.05880 0.05919 0.06214 0.06616 0.07078 0.07926 0.08123 0.08935 0.09623 0.10210 0.11122 0.11263 0.11439 0.12267 0.12281 0.12549 0.13140 0.13205 0.13744 0.14161 0.14557 0.14699 0.15099 0.15289 0.15674 0.15847 0.15926 0.16976 0.17328 0.17906 0.18312 0.18964 0.19489 0.20177 0.20664 0.21698 0.21872 0.22778 0.23279 0.23539 0.23698 0.24323 0.24605 0.25023 0.25660 0.26443 0.28786 0.30093 0.30780 0.31706 0.31797 0.32286 0.33323 0.33474 0.33536 0.33609 0.33626 0.33675 0.33856 0.34301 0.34329 0.34428 0.34484 0.34550 0.34816 0.34953 0.35673 0.35718 0.36178 0.37092 0.38543 0.39247 0.40577 0.41763 0.43759 0.46222 0.47320 0.50643 0.52300 0.53009 0.53593 0.56540 0.58999 0.82066 Angle between quadratic step and forces= 76.13 degrees. 1 2 0.00037277 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.78675 2.78675 3.39824 3.47713 2.56625 2.54343 2.56626 2.58225 2.58052 2.59332 2.85816 2.57670 2.60459 2.41117 2.53733 2.55637 2.75954 2.51468 2.92257 2.87072 2.86459 2.82171 2.06102 2.06469 2.80307 2.06167 2.05916 2.06390 2.06506 2.06564 2.06552 2.06125 2.06450 2.66950 2.62176 2.82248 2.05982 2.05532 2.05621 2.05293 2.07528 1.84903 1.91941 1.90917 1.86945 1.82635 1.92284 2.07094 1.90667 1.94012 2.11226 2.23002 1.83785 1.79649 1.85220 1.86083 1.96335 1.99241 1.97952 1.74608 1.96290 1.97316 1.95355 1.93450 1.89187 2.05493 2.19504 2.03187 1.98397 1.80135 1.81713 1.96888 1.97496 1.90374 1.92629 1.92855 1.91039 1.90458 1.89781 1.89567 1.90689 1.93135 1.92554 1.89927 1.89208 1.90808 2.26686 2.22886 1.78743 1.96341 2.08715 2.23255 2.11410 2.26878 1.89573 1.87197 1.85222 1.94370 1.86397 1.96074 1.96470 1.91849 1.89511 1.89273 1.91847 1.92242 1.91623 1.84610 1.93501 1.92723 1.93116 1.93110 1.89347 -3.00070 0.19876 -0.74393 2.45553 1.25407 -1.82966 -0.86239 1.27609 -3.01913 -3.14078 -1.00230 0.98567 1.11666 -3.02805 -1.04008 -0.11892 0.18705 -1.87865 2.28921 1.71743 -1.53910 1.03892 -1.00373 -3.12519 -3.09721 -0.00804 -0.01632 -3.11853 3.07066 0.02192 -0.11363 3.12081 1.35737 -2.82661 -0.74521 -1.73776 0.36146 2.44286 0.00479 3.13521 -0.17033 -2.24597 1.88749 1.81576 -0.25988 -2.40960 -2.17961 2.02794 -0.12179 -1.05683 1.05135 3.13822 -3.00859 -0.90041 1.18647 0.98030 3.08848 -1.10783 3.13720 -1.05514 1.05877 -1.17476 0.91607 3.02999 1.10513 -3.08721 -0.97330 -3.07597 0.12281 -0.99349 2.20529 1.12096 -1.96345 1.72596 -1.40413 -0.31726 2.83584 -2.48908 0.66402 -3.12450 0.02941 0.00777 -3.12151 0.07746 3.11527 -3.05509 -0.01728 -2.30904 -0.20867 1.89636 0.81947 2.91984 -1.25832 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00009 -0.00007 0.00004 0.00001 -0.00005 0.00002 -0.00007 -0.00007 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00010 0.00001 -0.00001 0.00011 0.00002 0.00004 0.00004 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00004 -0.00000 -0.00005 -0.00000 -0.00004 0.00007 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00008 0.00010 -0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00003 -0.00001 0.00008 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00021 0.00019 0.00023 0.00021 0.00028 0.00025 -0.00032 -0.00038 -0.00034 -0.00026 -0.00033 -0.00029 -0.00032 -0.00038 -0.00035 0.00005 -0.00009 -0.00010 -0.00008 -0.00037 -0.00021 0.00035 0.00033 0.00028 -0.00001 0.00001 0.00008 -0.00033 0.00004 -0.00008 0.00049 0.00037 -0.00022 -0.00025 -0.00024 -0.00071 -0.00073 -0.00072 -0.00005 0.00005 0.00009 0.00016 0.00018 0.00010 0.00017 0.00019 0.00005 0.00011 0.00013 0.00008 0.00007 0.00008 0.00006 0.00006 0.00007 0.00010 0.00009 0.00011 0.00008 0.00005 0.00009 0.00011 0.00008 0.00012 0.00008 0.00004 0.00008 -0.00004 -0.00007 -0.00012 -0.00014 -0.00007 -0.00010 0.00032 -0.00001 0.00043 0.00010 0.00043 0.00010 -0.00026 -0.00037 0.00001 -0.00010 0.00016 0.00031 -0.00011 0.00004 0.00042 0.00041 0.00045 0.00054 0.00053 0.00057 0.00005 0.00002 -0.00009 -0.00007 0.00004 0.00001 -0.00005 0.00002 -0.00007 -0.00007 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00010 0.00001 -0.00001 0.00011 0.00002 0.00004 0.00004 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00004 -0.00000 -0.00005 -0.00000 -0.00004 0.00007 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00008 0.00010 -0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00003 -0.00001 0.00008 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00021 0.00019 0.00023 0.00021 0.00028 0.00025 -0.00032 -0.00038 -0.00034 -0.00026 -0.00033 -0.00029 -0.00032 -0.00038 -0.00035 0.00005 -0.00009 -0.00010 -0.00008 -0.00037 -0.00021 0.00035 0.00033 0.00028 -0.00001 0.00001 0.00008 -0.00033 0.00004 -0.00008 0.00049 0.00037 -0.00022 -0.00025 -0.00024 -0.00071 -0.00073 -0.00072 -0.00005 0.00005 0.00009 0.00016 0.00018 0.00010 0.00017 0.00019 0.00005 0.00011 0.00013 0.00008 0.00007 0.00008 0.00006 0.00006 0.00007 0.00010 0.00009 0.00011 0.00008 0.00005 0.00009 0.00011 0.00008 0.00012 0.00008 0.00004 0.00008 -0.00004 -0.00007 -0.00012 -0.00014 -0.00007 -0.00010 0.00032 -0.00001 0.00043 0.00010 0.00043 0.00010 -0.00026 -0.00037 0.00001 -0.00010 0.00016 0.00031 -0.00011 0.00004 0.00042 0.00041 0.00045 0.00054 0.00053 0.00057 2.78679 2.78676 3.39815 3.47706 2.56629 2.54344 2.56621 2.58227 2.58046 2.59325 2.85810 2.57672 2.60460 2.41120 2.53732 2.55632 2.75954 2.51470 2.92260 2.87073 2.86459 2.82172 2.06102 2.06468 2.80309 2.06168 2.05915 2.06390 2.06506 2.06564 2.06552 2.06125 2.06450 2.66949 2.62175 2.82246 2.05982 2.05532 2.05621 2.05294 2.07530 1.84901 1.91932 1.90918 1.86943 1.82646 1.92286 2.07098 1.90671 1.94011 2.11228 2.23003 1.83786 1.79650 1.85221 1.86086 1.96335 1.99241 1.97948 1.74608 1.96285 1.97316 1.95351 1.93457 1.89188 2.05496 2.19505 2.03183 1.98398 1.80126 1.81723 1.96887 1.97492 1.90377 1.92629 1.92857 1.91040 1.90457 1.89781 1.89567 1.90686 1.93136 1.92556 1.89925 1.89208 1.90809 2.26691 2.22880 1.78743 1.96339 2.08719 2.23255 2.11419 2.26870 1.89574 1.87196 1.85221 1.94369 1.86400 1.96075 1.96469 1.91850 1.89509 1.89275 1.91845 1.92242 1.91624 1.84612 1.93499 1.92719 1.93118 1.93114 1.89346 -3.00049 0.19895 -0.74369 2.45574 1.25435 -1.82940 -0.86271 1.27571 -3.01947 -3.14104 -1.00262 0.98538 1.11634 -3.02843 -1.04043 -0.11887 0.18696 -1.87875 2.28913 1.71706 -1.53931 1.03927 -1.00340 -3.12491 -3.09723 -0.00803 -0.01624 -3.11886 3.07070 0.02184 -0.11314 3.12118 1.35714 -2.82685 -0.74544 -1.73847 0.36072 2.44213 0.00474 3.13526 -0.17024 -2.24581 1.88767 1.81586 -0.25971 -2.40942 -2.17956 2.02805 -0.12165 -1.05676 1.05142 3.13831 -3.00853 -0.90035 1.18654 0.98040 3.08858 -1.10772 3.13729 -1.05510 1.05886 -1.17465 0.91615 3.03011 1.10521 -3.08717 -0.97322 -3.07601 0.12274 -0.99360 2.20515 1.12088 -1.96355 1.72628 -1.40414 -0.31683 2.83594 -2.48865 0.66412 -3.12477 0.02903 0.00777 -3.12161 0.07762 3.11558 -3.05520 -0.01724 -2.30861 -0.20825 1.89682 0.82001 2.92037 -1.25775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001668 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.884476e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 5 6 7 7 10 10 11 12 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 21 24 24 24 25 8 9 16 17 23 23 23 25 25 11 14 22 25 16 13 22 24 21 15 18 19 16 26 27 20 28 29 30 31 32 33 34 35 21 22 23 36 37 38 39 1.4747 1.4747 1.7983 1.84 1.358 1.3459 1.358 1.3665 1.3656 1.3723 1.5125 1.3635 1.3783 1.2759 1.3427 1.3528 1.4603 1.3307 1.5466 1.5191 1.5159 1.4932 1.0906 1.0926 1.4833 1.091 1.0897 1.0922 1.0928 1.0931 1.093 1.0908 1.0925 1.4126 1.3874 1.4936 1.09 1.0876 1.0881 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 16 11 22 7 13 13 22 12 7 7 7 15 15 18 14 14 14 16 16 26 1 1 11 1 1 1 20 20 28 14 14 14 30 30 31 14 14 14 33 33 34 17 17 21 13 13 20 10 10 12 2 2 2 3 3 4 12 12 12 36 36 37 5 5 5 6 6 10 1 1 1 1 1 1 7 10 11 12 12 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 16 17 16 17 17 14 25 16 22 24 24 21 15 18 19 18 19 19 16 26 27 26 27 27 11 15 15 20 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 22 22 20 23 23 12 20 20 3 4 21 4 21 21 36 37 38 37 38 38 6 10 39 10 39 39 118.9048 105.9416 109.9743 109.3874 107.1114 104.6419 110.1707 118.6561 109.2444 111.1606 121.0235 127.771 105.3011 102.9312 106.1235 106.6176 112.4916 114.1567 113.418 100.043 112.4656 113.0539 111.9302 110.8387 108.3961 117.739 125.7664 116.4177 113.6732 103.2095 104.1138 112.8087 113.157 109.0762 110.3685 110.4977 109.4575 109.1245 108.7367 108.6139 109.2566 110.6582 110.3253 108.8203 108.4082 109.325 129.8813 127.7043 102.4121 112.4954 119.5851 127.9159 121.1292 129.9918 108.6172 107.2559 106.1245 111.3659 106.7978 112.3421 112.5689 109.9216 108.5817 108.4455 109.9201 110.1465 109.7919 105.7739 110.8678 110.422 110.6471 110.644 108.488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 17 17 8 8 8 9 9 9 16 16 16 14 11 11 11 25 25 22 22 22 7 7 22 24 13 13 24 24 13 13 13 22 22 22 12 12 7 7 7 18 18 18 19 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 14 14 26 26 27 27 1 1 28 28 29 29 17 17 22 22 17 17 21 21 13 13 13 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 14 14 14 22 22 25 25 25 16 16 13 13 22 22 22 22 24 24 24 24 24 24 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 11 15 11 15 11 15 20 28 29 20 28 29 20 28 29 16 15 18 19 12 20 5 6 39 1 15 21 21 10 20 10 20 36 37 38 36 37 38 20 23 16 26 27 16 26 27 16 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 1 11 1 11 21 22 21 22 21 22 13 23 13 23 10 12 10 12 2 3 4 2 3 -171.9273 11.3881 -42.624 140.6914 71.853 -104.8316 -49.4112 73.1147 -172.9831 -179.9534 -57.4274 56.4747 63.9798 -173.4942 -59.5921 -6.8138 10.7173 -107.6386 131.1621 98.4017 -88.1839 59.526 -57.5096 -179.0604 -177.4573 -0.4608 -0.935 -178.6784 175.9359 1.2559 -6.5106 178.8094 77.7714 -161.9526 -42.6972 -99.5661 20.7099 139.9653 0.2746 179.6345 -9.7593 -128.6846 108.1454 104.0353 -14.89 -138.0601 -124.8825 116.1922 -6.9778 -60.5521 60.2378 179.807 -172.3796 -51.5897 67.9796 56.1671 176.957 -63.4737 179.7486 -60.4552 60.6632 -67.309 52.4872 173.6056 63.3195 -176.8842 -55.7658 -176.24 7.0365 -56.9225 126.354 64.2262 -112.4973 98.8902 -80.4505 -18.1775 162.4818 -142.6137 38.0456 -179.0208 1.6848 0.4451 -178.8493 4.4381 178.492 -175.0438 -0.99 -132.2981 -11.9556 108.6535 46.9523 167.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 667 A 642 A 642 1026 667 100 100 2814.9386527348 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514117039 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.484599 0.000000 5.629136 2.177167 0.000000 4.018893 2.170875 2.170745 0.000000 4.369606 5.499917 6.540900 6.343128 0.000000 5.778135 6.182636 6.547630 6.884649 2.178640 0.000000 3.861691 7.631684 8.413993 7.331307 4.089337 5.053177 0.000000 1.474683 4.412980 5.132635 3.247462 5.507389 6.567941 4.769693 0.000000 1.474683 5.173123 6.665985 4.970949 4.955657 6.711377 4.355155 2.540016 0.000000 3.854556 5.441045 5.843904 5.538852 2.260240 2.256488 3.358882 4.533691 4.978490 0.000000 2.645317 6.543285 7.559163 6.349398 3.587183 4.990449 1.372326 3.779032 3.033582 3.182876 0.000000 4.658647 4.387140 3.990531 4.326812 3.902663 3.174405 5.477299 4.726990 6.008398 2.365658 5.137537 0.000000 4.789449 3.450533 2.675368 3.313368 4.741763 4.276269 6.436099 4.594551 6.115605 3.508491 5.892046 1.342698 0.000000 4.098898 7.814209 8.247684 7.125381 5.007159 5.533825 1.512471 4.549992 4.893209 3.583339 2.366909 5.274334 6.200431 0.000000 2.932954 6.543553 6.919859 5.655095 4.864697 5.482592 2.392973 3.093909 4.000011 3.259132 2.356461 4.445914 5.122800 1.546559 0.000000 1.798272 5.842116 6.673025 5.318658 4.029365 5.202265 2.159988 2.620150 2.677514 3.083876 1.275937 4.546545 5.130314 2.329563 1.493183 0.000000 1.840019 3.205875 4.574358 3.562893 3.205539 4.585644 4.534582 2.722900 2.675279 3.174641 3.369909 3.669066 3.722788 4.980245 3.946745 2.879629 0.000000 4.935618 9.003288 9.468644 8.139910 6.377399 7.018140 2.423104 5.260062 5.464903 5.095881 3.274851 6.720559 7.569589 1.519119 2.548939 3.291765 6.148867 0.000000 5.208230 8.329875 8.497727 7.715328 5.117403 5.047244 2.428332 5.595483 6.165438 3.446528 3.476333 5.031475 6.143769 1.515874 2.570705 3.506086 5.709384 2.536932 0.000000 2.788847 3.012694 3.708686 3.204083 3.213398 3.843338 4.834125 3.155341 3.986892 2.493103 3.977279 2.225559 2.281405 4.985839 3.909482 3.339452 1.483319 6.322066 5.366693 0.000000 3.789901 2.356456 2.360226 2.373164 4.398788 4.570578 6.103166 3.665185 5.007600 3.529508 5.308040 2.125242 1.330713 6.037485 4.829152 4.515876 2.623530 7.346162 6.293794 1.412637 0.000000 3.586039 4.219374 4.480766 4.313208 2.803094 2.782182 4.378325 3.994823 4.850496 1.363528 3.891641 1.352770 2.223550 4.435316 3.644656 3.421888 2.577255 5.900868 4.453079 1.387376 2.182399 0.000000 4.319893 1.358001 1.345924 1.358008 5.584585 5.944013 7.282211 3.940644 5.325359 4.972562 6.337288 3.549203 2.442166 7.216667 5.875508 5.466710 3.281978 8.410813 7.625772 2.611406 1.493591 3.650565 0.000000 5.925313 5.740818 5.046094 5.629861 4.614860 3.200724 6.001615 5.973782 7.289260 2.955077 5.970098 1.460284 2.440561 5.658765 5.112981 5.492966 5.046741 7.091183 5.018621 3.651361 3.522830 2.526331 4.857034 0.000000 4.692812 5.996249 6.615355 6.510369 1.366467 1.365553 3.750632 5.619632 5.555947 1.378290 3.639040 3.260712 4.384151 4.378730 4.377192 3.960314 3.759378 5.837925 4.141547 3.318872 4.386890 2.358255 5.774051 3.639895 0.000000 3.202036 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5.517893 5.897695 6.124846 4.594920 2.840762 3.829260 4.532848 3.635156 5.281393 0.000000 C12H14F5N3O4S 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 0 377.20311599999985 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0.2799586 0.1694135 0.1350025 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= 642 RedAO= T EigKep= 1.75D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 6.63D-07 NBFU= 641 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= 659 658 659 659 659 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1828.64415259219 -1828.64415259 1 1.823183242299e+03 -9.939093688954e+03 3.472367041780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819885 LenY= 4245374329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.41D-14 1.00D-09 XBig12= 1.73D+02 4.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.41D-14 1.00D-09 XBig12= 3.93D+01 1.53D+00. 117 vectors produced by pass 2 Test12= 5.41D-14 1.00D-09 XBig12= 3.89D-01 6.16D-02. 117 vectors produced by pass 3 Test12= 5.41D-14 1.00D-09 XBig12= 2.85D-03 3.77D-03. 117 vectors produced by pass 4 Test12= 5.41D-14 1.00D-09 XBig12= 1.14D-05 2.66D-04. 107 vectors produced by pass 5 Test12= 5.41D-14 1.00D-09 XBig12= 1.99D-08 1.25D-05. 58 vectors produced by pass 6 Test12= 5.41D-14 1.00D-09 XBig12= 2.93D-11 3.69D-07. 4 vectors produced by pass 7 Test12= 5.41D-14 1.00D-09 XBig12= 4.58D-14 2.40D-08. 2 vectors produced by pass 8 Test12= 5.41D-14 1.00D-09 XBig12= 8.15D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 756 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.506 21.913 277.339 14.542 -23.862 252.270 299.615 24.302 288.110 26.452 -22.299 278.928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115626.100S 2022-11-15T04:13:26.000 -89.07511 -24.72899 -24.72668 -24.72436 -24.71603 -24.71595 -19.20937 -19.18999 -19.14341 -19.14294 -14.42548 -14.40421 -14.36732 -10.44854 -10.40828 -10.29760 -10.25490 -10.25036 -10.24019 -10.23529 -10.21801 -10.21272 -10.19745 -10.16115 -10.16107 -8.13957 -6.10228 -6.10140 -6.10026 -1.33295 -1.29625 -1.24662 -1.24163 -1.22900 -1.13733 -1.13462 -1.12713 -1.08518 -1.03040 -0.89851 -0.88590 -0.85027 -0.83194 -0.79085 -0.76940 -0.73834 -0.72318 -0.71018 -0.69929 -0.68568 -0.65204 -0.63796 -0.61885 -0.61493 -0.61193 -0.59858 -0.59616 -0.58768 -0.56743 -0.54991 -0.52652 -0.52080 -0.51062 -0.50188 -0.49534 -0.49246 -0.48969 -0.48839 -0.48602 -0.47978 -0.46960 -0.45448 -0.45213 -0.44989 -0.44773 -0.44166 -0.43656 -0.43385 -0.42959 -0.42872 -0.42386 -0.41321 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F F F O O O O N N N 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 1.363856 -0.104606 -0.119547 -0.087182 -0.167385 -0.158595 0.074994 -0.342462 -0.199493 0.142078 -0.110883 0.377595 -0.276676 -0.085919 -0.470799 -0.593299 -2.040823 -0.442720 -0.623624 1.096522 -0.156258 -0.766765 0.599813 -0.304641 0.333932 0.224351 0.245366 0.314255 0.320300 0.171137 0.174604 0.177751 0.178016 0.181671 0.172048 0.218002 0.210784 0.202237 0.272362 -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 S F F F F F O O O O N N N C C C C C C C C C C C C 1.363856 -0.104606 -0.119547 -0.087182 -0.167385 -0.158595 0.074994 -0.342462 -0.199493 0.142078 -0.110883 0.377595 -0.276676 -0.085919 -0.001081 -0.593299 -1.406268 0.080772 -0.091888 1.096522 -0.156258 -0.766765 0.599813 0.326382 0.606294 -0.00000 2.59979852e+00 4.13031838e+00 -1.77824308e+00 2.91506026e+02 2.19131282e+01 2.77339296e+02 1.45415250e+01 -2.38617819e+01 2.52270275e+02 -10.9330 -0.0008 0.0013 0.0015 4.2950 13.1863 14.3762 39.5102 48.2538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3450 39.3939 48.2109 51.2130 56.8388 61.1675 72.8520 83.4345 98.7239 100.6949 116.7049 137.4563 145.1812 160.9691 161.9943 214.4266 235.5027 240.0423 257.7102 263.3952 278.5196 281.9813 294.1245 325.7942 334.2656 357.0878 368.7242 372.9101 376.5875 426.2624 443.4144 456.7570 491.7399 499.9789 505.1713 525.2380 537.4355 540.5167 559.8549 619.9793 633.9480 640.0181 666.2177 697.5127 704.0319 741.7006 746.6329 759.8029 812.7130 826.7218 832.3727 923.8216 927.5817 937.0351 964.0532 969.9591 988.1450 992.0020 1030.7142 1044.0628 1046.8771 1056.9219 1062.1081 1080.8571 1100.0714 1114.1290 1132.2254 1147.8628 1157.4467 1164.4362 1170.5009 1205.8590 1245.5877 1265.2994 1275.8853 1287.8160 1312.5644 1321.2263 1332.5474 1357.4768 1395.9639 1400.9012 1410.7469 1425.0774 1453.7026 1463.0685 1464.2042 1471.4804 1471.5356 1474.2050 1479.1156 1485.0766 1489.7140 1514.8846 1538.5687 1597.7964 1934.7088 3033.6226 3040.4751 3070.3123 3072.8282 3091.8608 3105.7088 3108.7116 3112.9818 3117.7375 3127.6828 3153.6658 3154.1303 3176.8249 3190.6483 7.3646 16.6783 5.2639 4.3293 9.2204 11.1959 10.6749 4.2622 7.0312 4.6456 1.2236 9.0786 5.0672 7.4528 5.1389 5.6850 1.2931 3.5368 5.4517 5.4897 4.9381 1.1300 3.1179 7.5818 3.3386 6.7366 4.6211 6.3351 3.9258 10.6818 2.9340 2.6538 5.8827 7.4496 9.8373 11.2758 5.9575 11.2206 12.8777 6.2066 4.5002 5.7566 10.2206 8.4966 8.2571 8.0371 5.9122 10.0654 10.1425 3.9506 5.2134 2.9262 2.2699 2.6091 1.4253 4.5133 1.7861 8.4473 1.3623 8.3065 12.3694 8.0923 3.6785 9.0723 7.5154 3.2348 1.7890 1.3375 1.8771 1.8685 2.4430 12.9479 1.8811 2.5490 1.8754 2.1430 2.3701 4.5129 1.9084 1.1369 1.3512 1.3169 1.2456 3.0821 1.1423 1.7610 1.0543 1.0434 1.0446 1.0727 1.0844 1.1925 1.0531 4.4282 4.1521 10.2411 12.0262 1.0344 1.0355 1.0612 1.0332 1.0596 1.1030 1.1034 1.1038 1.1041 1.1030 1.1076 1.1054 1.1067 1.0936 0.0008 0.0152 0.0072 0.0067 0.0176 0.0247 0.0334 0.0175 0.0404 0.0278 0.0098 0.1011 0.0629 0.1138 0.0795 0.1540 0.0423 0.1201 0.2133 0.2244 0.2257 0.0529 0.1589 0.4741 0.2198 0.5061 0.3702 0.5191 0.3280 1.1435 0.3399 0.3262 0.8381 1.0972 1.4791 1.8328 1.0138 1.9314 2.3782 1.4056 1.0656 1.3893 2.6728 2.4356 2.4113 2.6050 1.9418 3.4236 3.9470 1.5909 2.1282 1.4714 1.1507 1.3497 0.7805 2.5018 1.0275 4.8977 0.8527 5.3349 7.9871 5.3261 2.4449 6.2446 5.3585 2.3658 1.3512 1.0383 1.4817 1.4927 1.9721 11.0929 1.7196 2.4044 1.7988 2.0940 2.4058 4.6415 1.9966 1.2343 1.5513 1.5227 1.4606 3.6878 1.4222 2.2210 1.3317 1.3311 1.3328 1.3736 1.3978 1.5496 1.3770 5.9874 5.7910 15.4043 26.5221 5.6085 5.6402 5.8940 5.7477 5.9680 6.2685 6.2827 6.3019 6.3233 6.3573 6.4902 6.4793 6.5807 6.5593 1.3382 0.0176 5.5920 0.1343 2.1944 3.2061 1.1811 1.8542 0.5625 5.4812 0.9833 1.0277 10.8645 1.5197 6.0167 14.1180 0.7951 0.2646 7.7773 3.4185 8.5558 1.4000 6.9834 2.8457 14.5546 6.3837 8.0176 24.7671 1.4645 4.9039 30.1269 8.7457 54.1943 30.6488 106.9574 11.6245 42.1177 5.4503 21.9589 4.6815 9.4195 7.6242 29.4157 95.0024 12.1294 31.7379 14.1229 59.3627 8.1631 0.7803 10.3974 14.2539 200.4404 57.5482 14.0974 138.8955 5.0131 482.9662 0.4552 817.0663 302.1079 220.3289 34.5611 451.5260 419.0482 231.7762 47.7074 14.8360 18.4482 47.0294 5.4717 551.9397 7.8188 27.4974 151.8837 49.8236 214.3717 11.5304 51.2329 20.2479 41.3062 29.2202 10.0678 70.7007 28.7976 67.0032 2.3833 20.1723 5.2946 28.2969 8.2014 5.6568 14.7948 133.6209 55.4027 110.9822 73.2343 16.2324 20.5062 1.6226 22.6073 12.4373 7.6418 26.9833 43.4547 3.9198 18.7392 13.8692 5.7913 1.3760 5.8306 0.00 -0.01 0.11 -0.00 0.01 -0.11 0.09 0.01 -0.15 0.08 0.00 -0.08 -0.05 -0.01 0.11 -0.04 -0.01 0.11 -0.03 0.05 -0.14 -0.02 -0.12 0.16 0.06 0.07 0.17 0.03 0.00 0.12 0.01 0.04 -0.06 0.09 0.00 0.02 0.10 0.00 -0.04 -0.12 0.00 -0.13 -0.13 -0.02 -0.04 -0.04 0.00 -0.00 -0.02 0.01 0.05 -0.13 0.01 -0.17 -0.17 -0.01 -0.18 0.02 0.00 0.02 0.06 0.00 -0.04 0.04 0.00 0.06 0.06 0.00 -0.09 0.12 0.00 0.04 -0.03 0.00 0.13 -0.16 -0.04 -0.02 -0.16 -0.05 -0.01 -0.04 0.02 0.02 -0.04 0.01 0.06 -0.12 0.03 -0.24 -0.09 0.02 -0.14 -0.19 -0.02 -0.17 -0.23 -0.04 -0.18 -0.15 -0.01 -0.16 -0.15 0.01 -0.25 0.10 0.00 0.02 0.12 -0.01 0.09 0.17 0.00 0.02 -0.03 0.02 0.17 0.02 -0.02 -0.06 -0.31 0.49 0.08 0.11 -0.13 -0.38 0.06 -0.21 0.50 0.01 -0.08 0.01 0.01 -0.06 0.04 0.01 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Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14F5N3O4S)] 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1257,.9995,-1.8445;.6865,-3.033,-2.5976;-.0053,-4.4685,-1.1141;-1.3831,-3.01,-1.9427;2.8274,1.3231,-.011;3.2259,.3614,1.9028;-.3882,3.7162,.799;-2.2802,.099,-1.6681;-1.0421,1.8202,-3.0669;1.0837,.7393,1.3033;-.2923,3.0512,-.3976;.7478,-1.5899,1.5449;.4101,-2.6702,.8226;-1.5373,3.1633,1.6123;-1.9303,1.8867,.8327;-1.1121,2.0735,-.4023;.4415,.0426,-1.7267;-2.6256,4.2226,1.5792;-.9961,2.8987,3.0033;.5115,-.8415,-.5377;.2638,-2.2276,-.4238;.8336,-.4881,.7647;-.1088,-3.1855,-1.5075;1.0215,-1.6964,2.9754;2.3738,1.2235,1.2741;-2.9976,1.8453,.6119;-1.6492,.9661,1.3497;.4674,-.5102,-2.6669;1.2199,.805,-1.7402;-2.2635,5.1536,2.0208;-2.9426,4.4136,.551;-3.4895,3.8751,2.1518;-1.7966,2.5002,3.6318;-.1822,2.1734,2.9681;-.6343,3.8266,3.4526;2.0188,-2.1069,3.1332;.9552,-.7041,3.4157;.273,-2.3482,3.4215;2.3876,2.1963,1.7574; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasu #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 pyroxasulfone CONF25 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 32 19 19 19 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 0 0 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 667 A 642 A 642 1026 667 100 100 2814.9386527348 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514117039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.484599 0.000000 5.629136 2.177167 0.000000 4.018893 2.170875 2.170745 0.000000 4.369606 5.499917 6.540900 6.343128 0.000000 5.778135 6.182636 6.547630 6.884649 2.178640 0.000000 3.861691 7.631684 8.413993 7.331307 4.089337 5.053177 0.000000 1.474683 4.412980 5.132635 3.247462 5.507389 6.567941 4.769693 0.000000 1.474683 5.173123 6.665985 4.970949 4.955657 6.711377 4.355155 2.540016 0.000000 3.854556 5.441045 5.843904 5.538852 2.260240 2.256488 3.358882 4.533691 4.978490 0.000000 2.645317 6.543285 7.559163 6.349398 3.587183 4.990449 1.372326 3.779032 3.033582 3.182876 0.000000 4.658647 4.387140 3.990531 4.326812 3.902663 3.174405 5.477299 4.726990 6.008398 2.365658 5.137537 0.000000 4.789449 3.450533 2.675368 3.313368 4.741763 4.276269 6.436099 4.594551 6.115605 3.508491 5.892046 1.342698 0.000000 4.098898 7.814209 8.247684 7.125381 5.007159 5.533825 1.512471 4.549992 4.893209 3.583339 2.366909 5.274334 6.200431 0.000000 2.932954 6.543553 6.919859 5.655095 4.864697 5.482592 2.392973 3.093909 4.000011 3.259132 2.356461 4.445914 5.122800 1.546559 0.000000 1.798272 5.842116 6.673025 5.318658 4.029365 5.202265 2.159988 2.620150 2.677514 3.083876 1.275937 4.546545 5.130314 2.329563 1.493183 0.000000 1.840019 3.205875 4.574358 3.562893 3.205539 4.585644 4.534582 2.722900 2.675279 3.174641 3.369909 3.669066 3.722788 4.980245 3.946745 2.879629 0.000000 4.935618 9.003288 9.468644 8.139910 6.377399 7.018140 2.423104 5.260062 5.464903 5.095881 3.274851 6.720559 7.569589 1.519119 2.548939 3.291765 6.148867 0.000000 5.208230 8.329875 8.497727 7.715328 5.117403 5.047244 2.428332 5.595483 6.165438 3.446528 3.476333 5.031475 6.143769 1.515874 2.570705 3.506086 5.709384 2.536932 0.000000 2.788847 3.012694 3.708686 3.204083 3.213398 3.843338 4.834125 3.155341 3.986892 2.493103 3.977279 2.225559 2.281405 4.985839 3.909482 3.339452 1.483319 6.322066 5.366693 0.000000 3.789901 2.356456 2.360226 2.373164 4.398788 4.570578 6.103166 3.665185 5.007600 3.529508 5.308040 2.125242 1.330713 6.037485 4.829152 4.515876 2.623530 7.346162 6.293794 1.412637 0.000000 3.586039 4.219374 4.480766 4.313208 2.803094 2.782182 4.378325 3.994823 4.850496 1.363528 3.891641 1.352770 2.223550 4.435316 3.644656 3.421888 2.577255 5.900868 4.453079 1.387376 2.182399 0.000000 4.319893 1.358001 1.345924 1.358008 5.584585 5.944013 7.282211 3.940644 5.325359 4.972562 6.337288 3.549203 2.442166 7.216667 5.875508 5.466710 3.281978 8.410813 7.625772 2.611406 1.493591 3.650565 0.000000 5.925313 5.740818 5.046094 5.629861 4.614860 3.200724 6.001615 5.973782 7.289260 2.955077 5.970098 1.460284 2.440561 5.658765 5.112981 5.492966 5.046741 7.091183 5.018621 3.651361 3.522830 2.526331 4.857034 0.000000 4.692812 5.996249 6.615355 6.510369 1.366467 1.365553 3.750632 5.619632 5.555947 1.378290 3.639040 3.260712 4.384151 4.378730 4.377192 3.960314 3.759378 5.837925 4.141547 3.318872 4.386890 2.358255 5.774051 3.639895 0.000000 3.202036 6.904354 7.196950 5.718893 5.881383 6.526914 3.216259 2.960101 4.166222 4.284566 3.129206 5.167060 5.660923 2.206914 1.090647 2.153031 4.532725 2.593428 3.291630 4.566645 5.319550 4.488390 6.176165 5.855090 5.447602 0.000000 3.236976 6.085168 6.189329 5.169155 4.692389 4.943545 3.075084 3.202644 4.539135 2.742627 3.040001 3.509529 4.212045 2.215624 1.092586 2.141042 3.832468 3.407451 2.626043 3.390955 4.123680 2.936176 5.269913 4.106613 4.031886 1.770698 0.000000 2.343794 2.533201 4.278143 3.193392 3.998005 5.408485 5.532310 2.986288 2.805233 4.207521 4.290687 4.357015 4.104334 5.985350 4.872521 3.781365 1.090988 7.070750 6.775980 2.155264 2.832393 3.451126 2.972099 5.792154 4.708662 5.320187 4.774120 0.000000 2.356028 3.968552 5.450011 4.622861 2.417116 4.182431 4.184345 3.571338 2.812058 3.047259 3.022384 4.092717 4.393269 4.939964 4.208853 2.972836 1.089662 6.122689 5.638792 2.158434 3.441460 2.845336 4.212294 5.341631 3.254650 4.939840 4.219646 1.776143 0.000000 5.787209 9.851466 10.368761 9.117461 6.687137 7.287834 2.660031 6.257523 6.203829 5.586027 3.762245 7.400558 8.354340 2.157660 3.492120 4.084585 6.890754 1.092167 2.766929 7.084339 8.175880 6.557295 9.307587 7.656635 6.124287 3.669996 4.285141 7.842851 6.722346 0.000000 4.549280 8.862016 9.502197 7.984993 6.569622 7.503246 2.659534 4.896808 4.840106 5.502446 3.127370 7.116777 7.841845 2.159749 2.736646 3.120186 5.978767 1.092785 3.478153 6.382222 7.438886 6.191276 8.367425 7.676150 6.242057 2.569638 3.767733 6.799022 5.966477 1.780181 0.000000 5.461441 9.365745 9.613608 8.282900 7.147950 7.583194 3.387249 5.505714 6.119376 5.609506 4.171393 6.941814 7.733982 2.146819 2.850382 3.926963 6.721854 1.093087 2.809857 6.744498 7.613418 6.296863 8.641258 7.215843 6.494516 2.594937 3.534436 7.622830 6.837568 1.776130 1.775265 0.000000 5.717709 8.694066 8.619434 7.849065 6.003070 5.726221 3.389277 5.838495 6.775225 4.101028 4.336215 5.249509 6.284384 2.141371 2.868624 4.113923 6.305703 2.804846 1.093027 5.820573 6.560850 4.905901 7.847753 5.097391 4.957871 3.315290 2.753729 7.339025 6.389986 3.139100 3.803395 2.635646 0.000000 5.042778 7.670613 7.798154 7.240599 4.319193 4.004174 2.669703 5.495355 6.106135 2.535853 3.479985 4.129498 5.330533 2.157383 2.774530 3.497727 5.193276 3.478276 1.090765 4.675653 5.574297 3.601460 6.982411 4.052704 3.210081 3.685911 2.495796 6.275081 5.099683 3.756377 4.298897 3.807911 1.775869 0.000000 6.024371 9.241347 9.489917 8.741181 5.499752 5.413937 2.667243 6.544038 6.833362 4.135453 3.942338 5.906538 7.086277 2.154502 3.508017 4.261612 6.503867 2.762504 1.092488 6.247103 7.244698 5.291110 8.605056 5.785539 4.535432 4.192849 3.692447 7.580827 6.287566 2.542637 3.753892 3.137840 1.772684 1.781010 0.000000 6.656933 5.956046 5.264386 6.176835 4.722739 3.010557 6.719372 6.811704 7.951828 3.510557 6.664304 2.098872 2.871182 6.537108 6.069316 6.306955 5.543109 8.003006 5.844917 4.165105 3.968137 3.104010 5.217794 1.090011 3.830630 6.865902 5.106717 6.212623 5.732970 8.502351 8.590697 8.190772 6.002593 4.815912 6.507488 0.000000 5.907864 6.454180 5.967682 6.284765 4.399654 2.929216 5.309507 6.079332 7.237797 2.561736 5.495442 2.080283 3.299528 4.941847 4.659483 5.154249 5.221672 6.361430 4.118047 3.980627 4.188186 2.662614 5.614930 1.087629 3.211617 5.475920 3.720398 6.105234 5.378787 6.827770 7.042070 6.505551 4.229260 3.126405 4.801576 1.782948 0.000000 6.394824 6.072033 5.014505 5.652933 5.637782 4.285763 6.640075 6.197683 7.823253 3.830985 6.637589 2.078914 2.622310 6.076713 5.430517 6.007557 5.678690 7.414239 5.414380 4.242864 3.847150 3.291278 5.014128 1.088102 4.667023 6.014609 4.355661 6.362704 6.122257 8.041875 8.018802 7.382246 5.275769 4.567022 6.241116 1.785802 1.779986 0.000000 5.172044 7.014707 7.641486 7.417249 2.020738 2.022613 3.306553 6.158019 5.931145 2.007359 3.543520 4.131541 5.335509 4.044841 4.426680 4.114299 4.534854 5.410161 3.673554 4.244513 5.370230 3.256822 6.771691 4.301535 1.086365 5.516858 4.239747 5.530565 3.941188 5.517893 5.897695 6.124846 4.594920 2.840762 3.829260 4.532848 3.635156 5.281393 0.000000 C12H14F5N3O4S 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2729,-2.1907,.5045;-4.0191,-.9448,.8762;-4.7143,-.0428,-.9794;-3.4174,-1.7827,-1.034;.5256,1.6661,2.5429;.2291,3.5133,1.4265;3.5648,-.1717,.5159;-.2994,-2.6526,-.7737;.5949,-3.1871,1.5428;.7386,1.6298,.293;2.5222,-.9013,1.0297;-1.2703,1.9717,-.9085;-2.4584,1.3873,-1.1317;3.5317,-.2081,-.9957;2.1523,-.8393,-1.2967;1.7588,-1.2724,.0771;-.8383,-.9439,1.2767;4.6847,-1.101,-1.4215;3.6741,1.2255,-1.4672;-1.2567,.1362,.35;-2.4543,.2865,-.384;-.5369,1.2632,-.0195;-3.6479,-.6113,-.3868;-.9226,3.2381,-1.5471;.9543,2.3563,1.4443;2.2209,-1.6821,-1.9855;1.4325,-.1226,-1.6993;-1.677,-1.544,1.6328;-.2728,-.5783,2.1334;5.634,-.6876,-1.074;4.561,-2.1068,-1.0125;4.7094,-1.1685,-2.5122;3.66,1.2488,-2.5599;2.853,1.8375,-1.0916;4.6232,1.6449,-1.1254;-1.4182,4.0616,-1.033;.1563,3.3662,-1.4981;-1.2422,3.1986,-2.5865;2.0164,2.5711,1.5222; 0.2799586 0.1694135 0.1350025 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= 642 RedAO= T EigKep= 1.75D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 6.63D-07 NBFU= 641 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= 659 659 659 659 659 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1828.64415259222 -1828.64415259 1 1.823183241679e+03 -9.939093688019e+03 3.472367041464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819885 LenY= 4245374329 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. PT1473.700S 2022-11-15T04:14:35.000 -89.07511 -24.72899 -24.72668 -24.72436 -24.71603 -24.71595 -19.20937 -19.18999 -19.14341 -19.14294 -14.42548 -14.40421 -14.36732 -10.44854 -10.40828 -10.29760 -10.25490 -10.25036 -10.24019 -10.23529 -10.21801 -10.21272 -10.19745 -10.16115 -10.16107 -8.13957 -6.10228 -6.10140 -6.10026 -1.33295 -1.29625 -1.24662 -1.24163 -1.22900 -1.13733 -1.13462 -1.12713 -1.08518 -1.03040 -0.89851 -0.88590 -0.85027 -0.83194 -0.79085 -0.76940 -0.73834 -0.72318 -0.71018 -0.69929 -0.68568 -0.65204 -0.63796 -0.61885 -0.61493 -0.61193 -0.59858 -0.59616 -0.58768 -0.56743 -0.54991 -0.52652 -0.52080 -0.51062 -0.50188 -0.49534 -0.49246 -0.48969 -0.48839 -0.48602 -0.47978 -0.46960 -0.45448 -0.45213 -0.44989 -0.44773 -0.44166 -0.43656 -0.43385 -0.42959 -0.42872 -0.42386 -0.41321 -0.41043 -0.40753 -0.40675 -0.39939 -0.39778 -0.37940 -0.37709 -0.36780 -0.36139 -0.35821 -0.34681 -0.33715 -0.33033 -0.32809 -0.32340 -0.28786 -0.27619 -0.27183 -0.06425 -0.02827 -0.01632 -0.00105 0.01233 0.01596 0.02224 0.02664 0.03177 0.03317 0.03483 0.03923 0.04445 0.04740 0.05261 0.05457 0.05720 0.06131 0.06561 0.06749 0.07030 0.07519 0.07789 0.07880 0.08345 0.08743 0.08889 0.09362 0.09548 0.09637 0.10277 0.10419 0.10917 0.11217 0.11420 0.11959 0.12332 0.12683 0.12950 0.13144 0.13715 0.13873 0.14181 0.14447 0.15001 0.15283 0.15353 0.16012 0.16321 0.16598 0.16712 0.16987 0.17537 0.17820 0.18090 0.18232 0.18596 0.18856 0.19447 0.19684 0.19896 0.20483 0.20578 0.20836 0.21114 0.21224 0.21692 0.22021 0.22238 0.22526 0.22637 0.23069 0.23500 0.23863 0.24119 0.24617 0.24852 0.25341 0.25720 0.26072 0.26154 0.26681 0.26888 0.27010 0.27485 0.27757 0.28139 0.28260 0.28815 0.28972 0.29197 0.29564 0.29968 0.30483 0.30753 0.31155 0.31213 0.31554 0.32022 0.32327 0.32735 0.33419 0.33640 0.34161 0.34470 0.34730 0.35144 0.35454 0.35904 0.36046 0.36448 0.36716 0.36912 0.37543 0.37656 0.38357 0.38641 0.38722 0.39446 0.39583 0.39734 0.40610 0.40885 0.41201 0.41463 0.41620 0.42522 0.42748 0.43245 0.44090 0.44785 0.44890 0.45336 0.45792 0.45901 0.47220 0.47772 0.48251 0.49086 0.49714 0.50156 0.50500 0.51511 0.51702 0.52797 0.53145 0.53420 0.54268 0.55444 0.55703 0.56450 0.56925 0.57272 0.58017 0.58805 0.59097 0.59585 0.59904 0.62090 0.63690 0.63771 0.64896 0.65042 0.65254 0.65501 0.66871 0.67569 0.67963 0.68278 0.68799 0.69099 0.69158 0.70546 0.71452 0.71932 0.72163 0.73580 0.73753 0.74425 0.75522 0.76031 0.76721 0.77262 0.78186 0.78600 0.78826 0.79969 0.81015 0.81799 0.81946 0.82122 0.83380 0.84185 0.84947 0.85822 0.86703 0.87534 0.88501 0.90994 0.91312 0.91716 0.92613 0.93941 0.94480 0.95018 0.96404 0.97459 0.98247 0.99164 0.99493 1.00796 1.02080 1.03447 1.04276 1.05376 1.05723 1.08290 1.09579 1.10029 1.10072 1.12224 1.12901 1.13144 1.13653 1.15288 1.15904 1.16575 1.17751 1.18876 1.19243 1.20317 1.21389 1.21665 1.22731 1.23747 1.25445 1.26053 1.26983 1.28029 1.28851 1.31563 1.32435 1.33405 1.33952 1.34543 1.36337 1.37845 1.38504 1.39673 1.40287 1.41349 1.42279 1.43266 1.44032 1.44497 1.44717 1.45560 1.45988 1.46142 1.46799 1.47217 1.48374 1.48441 1.48702 1.49059 1.49989 1.50097 1.50788 1.51149 1.52002 1.52733 1.53574 1.54250 1.54512 1.54729 1.57399 1.57866 1.58331 1.59359 1.59441 1.60361 1.61331 1.61505 1.62351 1.63625 1.64393 1.65070 1.65494 1.65706 1.66379 1.66775 1.67615 1.68748 1.70162 1.70852 1.71830 1.72565 1.74054 1.74916 1.76257 1.76455 1.77531 1.77823 1.79067 1.80296 1.80610 1.82508 1.83076 1.84765 1.86149 1.87148 1.88184 1.88769 1.89856 1.90771 1.91658 1.92343 1.93421 1.93821 1.94410 1.95128 1.95854 1.97764 1.99248 1.99828 2.00388 2.00614 2.02395 2.03974 2.04681 2.05463 2.07985 2.08416 2.10115 2.11145 2.12091 2.13212 2.14143 2.15125 2.17877 2.19876 2.20267 2.21072 2.21454 2.21878 2.22958 2.24438 2.27902 2.31627 2.32394 2.35949 2.37791 2.38660 2.39907 2.40482 2.44906 2.45804 2.47467 2.47936 2.49679 2.50640 2.51275 2.52230 2.53292 2.53765 2.55293 2.55855 2.56677 2.57531 2.60104 2.60710 2.61152 2.63468 2.65288 2.66157 2.67639 2.68945 2.71121 2.71320 2.72960 2.73932 2.74459 2.75461 2.75515 2.76975 2.78074 2.79574 2.80699 2.81321 2.82151 2.82595 2.83318 2.84480 2.85345 2.86576 2.88921 2.90455 2.91861 2.92165 2.93066 2.95342 2.95927 2.97010 2.97777 2.98535 2.99966 3.01314 3.03850 3.04357 3.04924 3.05927 3.07448 3.08570 3.09888 3.10341 3.12260 3.13409 3.16585 3.19806 3.21738 3.22564 3.26035 3.29595 3.31699 3.36676 3.37366 3.41906 3.44394 3.47445 3.50897 3.53251 3.59033 3.59603 3.60209 3.69758 3.70164 3.73642 3.73884 3.74789 3.75550 3.75785 3.76045 3.76512 3.76684 3.77209 3.77680 3.78205 3.79292 3.81628 3.82646 3.83418 3.84500 3.85664 3.85946 3.86758 3.87407 3.90132 3.90788 3.92254 3.94193 3.95742 3.98482 4.02147 4.03531 4.09502 4.09820 4.12952 4.13617 4.16634 4.16978 4.19963 4.27026 4.29368 4.31707 4.33024 4.38804 4.55236 4.66436 4.72021 4.73243 4.89862 4.90718 4.92728 4.98773 5.03267 5.07888 5.09505 5.10846 5.13235 5.15360 5.21864 5.28548 5.38093 5.43078 5.47944 5.77627 5.79213 6.33292 6.34233 6.35823 6.36305 6.37948 6.38198 6.38838 6.40770 6.41801 6.42832 6.48254 6.60078 6.71305 6.72443 6.75142 8.17588 17.38985 17.46004 17.52732 23.52383 23.64095 23.71171 23.74241 23.87228 23.90526 23.91662 23.94036 23.95534 23.97896 23.99673 24.09058 35.51203 35.52816 35.57940 49.87117 49.91896 49.92517 49.94604 66.74590 66.76016 66.77084 66.81243 66.81887 189.29611 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 S F F F F F O O O O N N N 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 1.363856 -0.104606 -0.119547 -0.087182 -0.167385 -0.158595 0.074995 -0.342462 -0.199493 0.142079 -0.110882 0.377595 -0.276676 -0.085919 -0.470799 -0.593299 -2.040823 -0.442720 -0.623624 1.096522 -0.156258 -0.766766 0.599813 -0.304641 0.333932 0.224351 0.245366 0.314255 0.320300 0.171137 0.174604 0.177751 0.178016 0.181671 0.172048 0.218002 0.210784 0.202237 0.272362 0.00000 6.6080 10.4982 -4.5198 13.2026 -158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874 -0.9975 -4.6146 5.6120 4.3888 -21.6915 -0.8874 70.9634 139.8607 -8.6440 -3.6052 14.2685 -19.9816 -2.0312 28.4444 -34.3268 28.5868 -5894.2270 -3184.7361 -1322.4062 105.9610 -205.2518 79.9979 38.5399 -15.6971 48.3057 -1423.3309 -1172.0693 -759.0868 74.4697 -5.0396 45.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction pyroxasulfoneCONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1828.6441526 RMSD=3.623e-09 Dipole=0.8692819,1.1120646,4.9988299 Quadrupole=3.6971814,-11.5115376,7.8143562,-6.6600434,-8.9162023,7.6519305 PG=C01 [X(C12H14F5N3O4S1)] 0 -1.1257210886 0.9994514969 -1.844512719 0 0.6864623672 -3.032973148 -2.5976207257 0 -0.0053481177 -4.4685001131 -1.1141391428 0 -1.383145034 -3.0099860787 -1.9427191327 0 2.827378 1.3230568035 -0.0110070833 0 3.2259492869 0.3614030644 1.9028468873 0 -0.3881515959 3.71615939 0.7989983351 0 -2.2801823876 0.099017712 -1.6680804104 0 -1.0421410897 1.8201641449 -3.0668613246 0 1.0836516576 0.7393180381 1.3032806226 0 -0.2922544197 3.0511540379 -0.3976007826 0 0.7477948849 -1.5898762065 1.5449280959 0 0.4101008062 -2.6702018797 0.8226418383 0 -1.5372686295 3.1632852849 1.6122804453 0 -1.9303200112 1.8867060147 0.8327278553 0 -1.1121075826 2.0734866763 -0.4022764111 0 0.4415021817 0.0425851945 -1.7266621891 0 -2.6256047686 4.2226032348 1.5792224698 0 -0.9960779267 2.8987454262 3.0033251665 0 0.5115461883 -0.8415349778 -0.5376871926 0 0.2638402012 -2.2276110654 -0.4237604991 0 0.8335718639 -0.4881178838 0.7646985309 0 -0.1088087366 -3.185493344 -1.5074611915 0 1.0214597 -1.696395386 2.9753793788 0 2.3737653562 1.2235069386 1.274121759 0 -2.9975672923 1.8452628261 0.6118730218 0 -1.6491873884 0.9661266749 1.3496827915 0 0.4673916416 -0.5102124939 -2.6668745675 0 1.219947017 0.8049519235 -1.7402211851 0 -2.2634707191 5.1535720842 2.0207943767 0 -2.9426008449 4.4135922515 0.5510127672 0 -3.4894531214 3.8751208811 2.1518149029 0 -1.7966080684 2.5001502011 3.6318009836 0 -0.1821583319 2.1734446908 2.9680795008 0 -0.6343272542 3.8265679203 3.4525609105 0 2.0188074803 -2.1069184237 3.1331530701 0 0.9552403519 -0.7041109589 3.4157471518 0 0.2730256804 -2.3481606892 3.4214893834 0 2.3876134905 2.1963443842 1.7574268037 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14F5N3O4S)] 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1257,.9995,-1.8445;.6865,-3.033,-2.5976;-.0053,-4.4685,-1.1141;-1.3831,-3.01,-1.9427;2.8274,1.3231,-.011;3.2259,.3614,1.9028;-.3882,3.7162,.799;-2.2802,.099,-1.6681;-1.0421,1.8202,-3.0669;1.0837,.7393,1.3033;-.2923,3.0512,-.3976;.7478,-1.5899,1.5449;.4101,-2.6702,.8226;-1.5373,3.1633,1.6123;-1.9303,1.8867,.8327;-1.1121,2.0735,-.4023;.4415,.0426,-1.7267;-2.6256,4.2226,1.5792;-.9961,2.8987,3.0033;.5115,-.8415,-.5377;.2638,-2.2276,-.4238;.8336,-.4881,.7647;-.1088,-3.1855,-1.5075;1.0215,-1.6964,2.9754;2.3738,1.2235,1.2741;-2.9976,1.8453,.6119;-1.6492,.9661,1.3497;.4674,-.5102,-2.6669;1.2199,.805,-1.7402;-2.2635,5.1536,2.0208;-2.9426,4.4136,.551;-3.4895,3.8751,2.1518;-1.7966,2.5002,3.6318;-.1822,2.1734,2.9681;-.6343,3.8266,3.4526;2.0188,-2.1069,3.1332;.9552,-.7041,3.4157;.273,-2.3482,3.4215;2.3876,2.1963,1.7574; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasu #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 pyroxasulfone CONF25 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 32 19 19 19 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 0 0 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 667 A 642 A 642 1026 667 100 100 2814.9386527348 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514117039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.484599 0.000000 5.629136 2.177167 0.000000 4.018893 2.170875 2.170745 0.000000 4.369606 5.499917 6.540900 6.343128 0.000000 5.778135 6.182636 6.547630 6.884649 2.178640 0.000000 3.861691 7.631684 8.413993 7.331307 4.089337 5.053177 0.000000 1.474683 4.412980 5.132635 3.247462 5.507389 6.567941 4.769693 0.000000 1.474683 5.173123 6.665985 4.970949 4.955657 6.711377 4.355155 2.540016 0.000000 3.854556 5.441045 5.843904 5.538852 2.260240 2.256488 3.358882 4.533691 4.978490 0.000000 2.645317 6.543285 7.559163 6.349398 3.587183 4.990449 1.372326 3.779032 3.033582 3.182876 0.000000 4.658647 4.387140 3.990531 4.326812 3.902663 3.174405 5.477299 4.726990 6.008398 2.365658 5.137537 0.000000 4.789449 3.450533 2.675368 3.313368 4.741763 4.276269 6.436099 4.594551 6.115605 3.508491 5.892046 1.342698 0.000000 4.098898 7.814209 8.247684 7.125381 5.007159 5.533825 1.512471 4.549992 4.893209 3.583339 2.366909 5.274334 6.200431 0.000000 2.932954 6.543553 6.919859 5.655095 4.864697 5.482592 2.392973 3.093909 4.000011 3.259132 2.356461 4.445914 5.122800 1.546559 0.000000 1.798272 5.842116 6.673025 5.318658 4.029365 5.202265 2.159988 2.620150 2.677514 3.083876 1.275937 4.546545 5.130314 2.329563 1.493183 0.000000 1.840019 3.205875 4.574358 3.562893 3.205539 4.585644 4.534582 2.722900 2.675279 3.174641 3.369909 3.669066 3.722788 4.980245 3.946745 2.879629 0.000000 4.935618 9.003288 9.468644 8.139910 6.377399 7.018140 2.423104 5.260062 5.464903 5.095881 3.274851 6.720559 7.569589 1.519119 2.548939 3.291765 6.148867 0.000000 5.208230 8.329875 8.497727 7.715328 5.117403 5.047244 2.428332 5.595483 6.165438 3.446528 3.476333 5.031475 6.143769 1.515874 2.570705 3.506086 5.709384 2.536932 0.000000 2.788847 3.012694 3.708686 3.204083 3.213398 3.843338 4.834125 3.155341 3.986892 2.493103 3.977279 2.225559 2.281405 4.985839 3.909482 3.339452 1.483319 6.322066 5.366693 0.000000 3.789901 2.356456 2.360226 2.373164 4.398788 4.570578 6.103166 3.665185 5.007600 3.529508 5.308040 2.125242 1.330713 6.037485 4.829152 4.515876 2.623530 7.346162 6.293794 1.412637 0.000000 3.586039 4.219374 4.480766 4.313208 2.803094 2.782182 4.378325 3.994823 4.850496 1.363528 3.891641 1.352770 2.223550 4.435316 3.644656 3.421888 2.577255 5.900868 4.453079 1.387376 2.182399 0.000000 4.319893 1.358001 1.345924 1.358008 5.584585 5.944013 7.282211 3.940644 5.325359 4.972562 6.337288 3.549203 2.442166 7.216667 5.875508 5.466710 3.281978 8.410813 7.625772 2.611406 1.493591 3.650565 0.000000 5.925313 5.740818 5.046094 5.629861 4.614860 3.200724 6.001615 5.973782 7.289260 2.955077 5.970098 1.460284 2.440561 5.658765 5.112981 5.492966 5.046741 7.091183 5.018621 3.651361 3.522830 2.526331 4.857034 0.000000 4.692812 5.996249 6.615355 6.510369 1.366467 1.365553 3.750632 5.619632 5.555947 1.378290 3.639040 3.260712 4.384151 4.378730 4.377192 3.960314 3.759378 5.837925 4.141547 3.318872 4.386890 2.358255 5.774051 3.639895 0.000000 3.202036 6.904354 7.196950 5.718893 5.881383 6.526914 3.216259 2.960101 4.166222 4.284566 3.129206 5.167060 5.660923 2.206914 1.090647 2.153031 4.532725 2.593428 3.291630 4.566645 5.319550 4.488390 6.176165 5.855090 5.447602 0.000000 3.236976 6.085168 6.189329 5.169155 4.692389 4.943545 3.075084 3.202644 4.539135 2.742627 3.040001 3.509529 4.212045 2.215624 1.092586 2.141042 3.832468 3.407451 2.626043 3.390955 4.123680 2.936176 5.269913 4.106613 4.031886 1.770698 0.000000 2.343794 2.533201 4.278143 3.193392 3.998005 5.408485 5.532310 2.986288 2.805233 4.207521 4.290687 4.357015 4.104334 5.985350 4.872521 3.781365 1.090988 7.070750 6.775980 2.155264 2.832393 3.451126 2.972099 5.792154 4.708662 5.320187 4.774120 0.000000 2.356028 3.968552 5.450011 4.622861 2.417116 4.182431 4.184345 3.571338 2.812058 3.047259 3.022384 4.092717 4.393269 4.939964 4.208853 2.972836 1.089662 6.122689 5.638792 2.158434 3.441460 2.845336 4.212294 5.341631 3.254650 4.939840 4.219646 1.776143 0.000000 5.787209 9.851466 10.368761 9.117461 6.687137 7.287834 2.660031 6.257523 6.203829 5.586027 3.762245 7.400558 8.354340 2.157660 3.492120 4.084585 6.890754 1.092167 2.766929 7.084339 8.175880 6.557295 9.307587 7.656635 6.124287 3.669996 4.285141 7.842851 6.722346 0.000000 4.549280 8.862016 9.502197 7.984993 6.569622 7.503246 2.659534 4.896808 4.840106 5.502446 3.127370 7.116777 7.841845 2.159749 2.736646 3.120186 5.978767 1.092785 3.478153 6.382222 7.438886 6.191276 8.367425 7.676150 6.242057 2.569638 3.767733 6.799022 5.966477 1.780181 0.000000 5.461441 9.365745 9.613608 8.282900 7.147950 7.583194 3.387249 5.505714 6.119376 5.609506 4.171393 6.941814 7.733982 2.146819 2.850382 3.926963 6.721854 1.093087 2.809857 6.744498 7.613418 6.296863 8.641258 7.215843 6.494516 2.594937 3.534436 7.622830 6.837568 1.776130 1.775265 0.000000 5.717709 8.694066 8.619434 7.849065 6.003070 5.726221 3.389277 5.838495 6.775225 4.101028 4.336215 5.249509 6.284384 2.141371 2.868624 4.113923 6.305703 2.804846 1.093027 5.820573 6.560850 4.905901 7.847753 5.097391 4.957871 3.315290 2.753729 7.339025 6.389986 3.139100 3.803395 2.635646 0.000000 5.042778 7.670613 7.798154 7.240599 4.319193 4.004174 2.669703 5.495355 6.106135 2.535853 3.479985 4.129498 5.330533 2.157383 2.774530 3.497727 5.193276 3.478276 1.090765 4.675653 5.574297 3.601460 6.982411 4.052704 3.210081 3.685911 2.495796 6.275081 5.099683 3.756377 4.298897 3.807911 1.775869 0.000000 6.024371 9.241347 9.489917 8.741181 5.499752 5.413937 2.667243 6.544038 6.833362 4.135453 3.942338 5.906538 7.086277 2.154502 3.508017 4.261612 6.503867 2.762504 1.092488 6.247103 7.244698 5.291110 8.605056 5.785539 4.535432 4.192849 3.692447 7.580827 6.287566 2.542637 3.753892 3.137840 1.772684 1.781010 0.000000 6.656933 5.956046 5.264386 6.176835 4.722739 3.010557 6.719372 6.811704 7.951828 3.510557 6.664304 2.098872 2.871182 6.537108 6.069316 6.306955 5.543109 8.003006 5.844917 4.165105 3.968137 3.104010 5.217794 1.090011 3.830630 6.865902 5.106717 6.212623 5.732970 8.502351 8.590697 8.190772 6.002593 4.815912 6.507488 0.000000 5.907864 6.454180 5.967682 6.284765 4.399654 2.929216 5.309507 6.079332 7.237797 2.561736 5.495442 2.080283 3.299528 4.941847 4.659483 5.154249 5.221672 6.361430 4.118047 3.980627 4.188186 2.662614 5.614930 1.087629 3.211617 5.475920 3.720398 6.105234 5.378787 6.827770 7.042070 6.505551 4.229260 3.126405 4.801576 1.782948 0.000000 6.394824 6.072033 5.014505 5.652933 5.637782 4.285763 6.640075 6.197683 7.823253 3.830985 6.637589 2.078914 2.622310 6.076713 5.430517 6.007557 5.678690 7.414239 5.414380 4.242864 3.847150 3.291278 5.014128 1.088102 4.667023 6.014609 4.355661 6.362704 6.122257 8.041875 8.018802 7.382246 5.275769 4.567022 6.241116 1.785802 1.779986 0.000000 5.172044 7.014707 7.641486 7.417249 2.020738 2.022613 3.306553 6.158019 5.931145 2.007359 3.543520 4.131541 5.335509 4.044841 4.426680 4.114299 4.534854 5.410161 3.673554 4.244513 5.370230 3.256822 6.771691 4.301535 1.086365 5.516858 4.239747 5.530565 3.941188 5.517893 5.897695 6.124846 4.594920 2.840762 3.829260 4.532848 3.635156 5.281393 0.000000 C12H14F5N3O4S 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2729,-2.1907,.5045;-4.0191,-.9448,.8762;-4.7143,-.0428,-.9794;-3.4174,-1.7827,-1.034;.5256,1.6661,2.5429;.2291,3.5133,1.4265;3.5648,-.1717,.5159;-.2994,-2.6526,-.7737;.5949,-3.1871,1.5428;.7386,1.6298,.293;2.5222,-.9013,1.0297;-1.2703,1.9717,-.9085;-2.4584,1.3873,-1.1317;3.5317,-.2081,-.9957;2.1523,-.8393,-1.2967;1.7588,-1.2724,.0771;-.8383,-.9439,1.2767;4.6847,-1.101,-1.4215;3.6741,1.2255,-1.4672;-1.2567,.1362,.35;-2.4543,.2865,-.384;-.5369,1.2632,-.0195;-3.6479,-.6113,-.3868;-.9226,3.2381,-1.5471;.9543,2.3563,1.4443;2.2209,-1.6821,-1.9855;1.4325,-.1226,-1.6993;-1.677,-1.544,1.6328;-.2728,-.5783,2.1334;5.634,-.6876,-1.074;4.561,-2.1068,-1.0125;4.7094,-1.1685,-2.5122;3.66,1.2488,-2.5599;2.853,1.8375,-1.0916;4.6232,1.6449,-1.1254;-1.4182,4.0616,-1.033;.1563,3.3662,-1.4981;-1.2422,3.1986,-2.5865;2.0164,2.5711,1.5222; 0.2799586 0.1694135 0.1350025 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= 642 RedAO= T EigKep= 1.75D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 6.63D-07 NBFU= 641 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= 659 659 659 659 659 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1828.64415259221 -1828.64415259 1 1.823183241679e+03 -9.939093688019e+03 3.472367041464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819885 LenY= 4245374329 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 4.8742 254.37 0.0120 0.000 99 101 -0.32148 100 101 0.62398 -1828.46502896 2 Singlet-A 5.1921 238.79 0.1518 0.000 99 101 0.61849 100 101 0.31714 3 Singlet-A 5.4467 227.63 0.0054 0.000 98 101 0.70021 4 Singlet-A 5.7502 215.62 0.0015 0.000 94 101 0.12464 95 101 0.25091 96 101 0.26585 97 101 0.58052 5 Singlet-A 5.9778 207.41 0.0691 0.000 98 103 -0.24126 99 102 -0.17969 100 102 0.61759 6 Singlet-A 6.1042 203.11 0.0017 0.000 94 101 0.17243 95 101 0.45142 96 101 0.30819 97 101 -0.37375 7 Singlet-A 6.1704 200.93 0.0019 0.000 98 103 0.12057 99 102 0.65081 100 102 0.23266 8 Singlet-A 6.2222 199.26 0.0561 0.000 98 102 0.19250 99 103 0.15172 100 103 0.64870 9 Singlet-A 6.3069 196.58 0.0421 0.000 94 101 -0.22307 95 101 0.20773 98 102 -0.23564 99 103 0.56224 10 Singlet-A 6.3505 195.24 0.0147 0.000 93 101 -0.10225 94 101 0.46886 95 101 -0.33418 96 101 0.21875 98 102 -0.10952 99 103 0.29233 PT41771.600S 2022-11-15T04:43:50.000 -89.07511 -24.72899 -24.72668 -24.72436 -24.71603 -24.71595 -19.20937 -19.18999 -19.14341 -19.14294 -14.42548 -14.40421 -14.36732 -10.44854 -10.40828 -10.29760 -10.25490 -10.25036 -10.24019 -10.23529 -10.21801 -10.21272 -10.19745 -10.16115 -10.16107 -8.13957 -6.10228 -6.10140 -6.10026 -1.33295 -1.29625 -1.24662 -1.24163 -1.22900 -1.13733 -1.13462 -1.12713 -1.08518 -1.03040 -0.89851 -0.88590 -0.85027 -0.83194 -0.79085 -0.76940 -0.73834 -0.72318 -0.71018 -0.69929 -0.68568 -0.65204 -0.63796 -0.61885 -0.61493 -0.61193 -0.59858 -0.59616 -0.58768 -0.56743 -0.54991 -0.52652 -0.52080 -0.51062 -0.50188 -0.49534 -0.49246 -0.48969 -0.48839 -0.48602 -0.47978 -0.46960 -0.45448 -0.45213 -0.44989 -0.44773 -0.44166 -0.43656 -0.43385 -0.42959 -0.42872 -0.42386 -0.41321 -0.41043 -0.40753 -0.40675 -0.39939 -0.39778 -0.37940 -0.37709 -0.36780 -0.36139 -0.35821 -0.34681 -0.33715 -0.33033 -0.32809 -0.32340 -0.28786 -0.27619 -0.27183 -0.06425 -0.02827 -0.01632 -0.00105 0.01233 0.01596 0.02224 0.02664 0.03177 0.03317 0.03483 0.03923 0.04445 0.04740 0.05261 0.05457 0.05720 0.06131 0.06561 0.06749 0.07030 0.07519 0.07789 0.07880 0.08345 0.08743 0.08889 0.09362 0.09548 0.09637 0.10277 0.10419 0.10917 0.11217 0.11420 0.11959 0.12332 0.12683 0.12950 0.13144 0.13715 0.13873 0.14181 0.14447 0.15001 0.15283 0.15353 0.16012 0.16321 0.16598 0.16712 0.16987 0.17537 0.17820 0.18090 0.18232 0.18596 0.18856 0.19447 0.19684 0.19896 0.20483 0.20578 0.20836 0.21114 0.21224 0.21692 0.22021 0.22238 0.22526 0.22637 0.23069 0.23500 0.23863 0.24119 0.24617 0.24852 0.25341 0.25720 0.26072 0.26154 0.26681 0.26888 0.27010 0.27485 0.27757 0.28139 0.28260 0.28815 0.28972 0.29197 0.29564 0.29968 0.30483 0.30753 0.31155 0.31213 0.31554 0.32022 0.32327 0.32735 0.33419 0.33640 0.34161 0.34470 0.34730 0.35144 0.35454 0.35904 0.36046 0.36448 0.36716 0.36912 0.37543 0.37656 0.38357 0.38641 0.38722 0.39446 0.39583 0.39734 0.40610 0.40885 0.41201 0.41463 0.41620 0.42522 0.42748 0.43245 0.44090 0.44785 0.44890 0.45336 0.45792 0.45901 0.47220 0.47772 0.48251 0.49086 0.49714 0.50156 0.50500 0.51511 0.51702 0.52797 0.53145 0.53420 0.54268 0.55444 0.55703 0.56450 0.56925 0.57272 0.58017 0.58805 0.59097 0.59585 0.59904 0.62090 0.63690 0.63771 0.64896 0.65042 0.65254 0.65501 0.66871 0.67569 0.67963 0.68278 0.68799 0.69099 0.69158 0.70546 0.71452 0.71932 0.72163 0.73580 0.73753 0.74425 0.75522 0.76031 0.76721 0.77262 0.78186 0.78600 0.78826 0.79969 0.81015 0.81799 0.81946 0.82122 0.83380 0.84185 0.84947 0.85822 0.86703 0.87534 0.88501 0.90994 0.91312 0.91716 0.92613 0.93941 0.94480 0.95018 0.96404 0.97459 0.98247 0.99164 0.99493 1.00796 1.02080 1.03447 1.04276 1.05376 1.05723 1.08290 1.09579 1.10029 1.10072 1.12224 1.12901 1.13144 1.13653 1.15288 1.15904 1.16575 1.17751 1.18876 1.19243 1.20317 1.21389 1.21665 1.22731 1.23747 1.25445 1.26053 1.26983 1.28029 1.28851 1.31563 1.32435 1.33405 1.33952 1.34543 1.36337 1.37845 1.38504 1.39673 1.40287 1.41349 1.42279 1.43266 1.44032 1.44497 1.44717 1.45560 1.45988 1.46142 1.46799 1.47217 1.48374 1.48441 1.48702 1.49059 1.49989 1.50097 1.50788 1.51149 1.52002 1.52733 1.53574 1.54250 1.54512 1.54729 1.57399 1.57866 1.58331 1.59359 1.59441 1.60361 1.61331 1.61505 1.62351 1.63625 1.64393 1.65070 1.65494 1.65706 1.66379 1.66775 1.67615 1.68748 1.70162 1.70852 1.71830 1.72565 1.74054 1.74916 1.76257 1.76455 1.77531 1.77823 1.79067 1.80296 1.80610 1.82508 1.83076 1.84765 1.86149 1.87148 1.88184 1.88769 1.89856 1.90771 1.91658 1.92343 1.93421 1.93821 1.94410 1.95128 1.95854 1.97764 1.99248 1.99828 2.00388 2.00614 2.02395 2.03974 2.04681 2.05463 2.07985 2.08416 2.10115 2.11145 2.12091 2.13212 2.14143 2.15125 2.17877 2.19876 2.20267 2.21072 2.21454 2.21878 2.22958 2.24438 2.27902 2.31627 2.32394 2.35949 2.37791 2.38660 2.39907 2.40482 2.44906 2.45804 2.47467 2.47936 2.49679 2.50640 2.51275 2.52230 2.53292 2.53765 2.55293 2.55855 2.56677 2.57531 2.60104 2.60710 2.61152 2.63468 2.65288 2.66157 2.67639 2.68945 2.71121 2.71320 2.72960 2.73932 2.74459 2.75461 2.75515 2.76975 2.78074 2.79574 2.80699 2.81321 2.82151 2.82595 2.83318 2.84480 2.85345 2.86576 2.88921 2.90455 2.91861 2.92165 2.93066 2.95342 2.95927 2.97010 2.97777 2.98535 2.99966 3.01314 3.03850 3.04357 3.04924 3.05927 3.07448 3.08570 3.09888 3.10341 3.12260 3.13409 3.16585 3.19806 3.21738 3.22564 3.26035 3.29595 3.31699 3.36676 3.37366 3.41906 3.44394 3.47445 3.50897 3.53251 3.59033 3.59603 3.60209 3.69758 3.70164 3.73642 3.73884 3.74789 3.75550 3.75785 3.76045 3.76512 3.76684 3.77209 3.77680 3.78205 3.79292 3.81628 3.82646 3.83418 3.84500 3.85664 3.85946 3.86758 3.87407 3.90132 3.90788 3.92254 3.94193 3.95742 3.98482 4.02147 4.03531 4.09502 4.09820 4.12952 4.13617 4.16634 4.16978 4.19963 4.27026 4.29368 4.31707 4.33024 4.38804 4.55236 4.66436 4.72021 4.73243 4.89862 4.90718 4.92728 4.98773 5.03267 5.07888 5.09505 5.10846 5.13235 5.15360 5.21864 5.28548 5.38093 5.43078 5.47944 5.77627 5.79213 6.33292 6.34233 6.35823 6.36305 6.37948 6.38198 6.38838 6.40770 6.41801 6.42832 6.48254 6.60078 6.71305 6.72443 6.75142 8.17588 17.38985 17.46004 17.52732 23.52383 23.64095 23.71171 23.74241 23.87228 23.90526 23.91662 23.94036 23.95534 23.97896 23.99673 24.09058 35.51203 35.52816 35.57940 49.87117 49.91896 49.92517 49.94604 66.74590 66.76016 66.77084 66.81243 66.81887 189.29611 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 S F F F F F O O O O N N N 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 1.363856 -0.104606 -0.119547 -0.087182 -0.167385 -0.158595 0.074995 -0.342462 -0.199493 0.142079 -0.110882 0.377595 -0.276676 -0.085919 -0.470799 -0.593299 -2.040823 -0.442720 -0.623624 1.096522 -0.156258 -0.766766 0.599813 -0.304641 0.333932 0.224351 0.245366 0.314255 0.320300 0.171137 0.174604 0.177751 0.178016 0.181671 0.172048 0.218002 0.210784 0.202237 0.272362 -0.00000 6.6080 10.4982 -4.5198 13.2026 -158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874 -0.9975 -4.6146 5.6120 4.3888 -21.6915 -0.8874 70.9634 139.8607 -8.6440 -3.6052 14.2685 -19.9816 -2.0312 28.4444 -34.3268 28.5868 -5894.2270 -3184.7361 -1322.4062 105.9610 -205.2518 79.9979 38.5399 -15.6971 48.3057 -1423.3309 -1172.0693 -759.0868 74.4697 -5.0396 45.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum pyroxasulfone CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1828.6441526 RMSD=3.343e-09 PG=C01 [X(C12H14F5N3O4S1)] 0 -1.1257210886 0.9994514969 -1.844512719 0 0.6864623672 -3.032973148 -2.5976207257 0 -0.0053481177 -4.4685001131 -1.1141391428 0 -1.383145034 -3.0099860787 -1.9427191327 0 2.827378 1.3230568035 -0.0110070833 0 3.2259492869 0.3614030644 1.9028468873 0 -0.3881515959 3.71615939 0.7989983351 0 -2.2801823876 0.099017712 -1.6680804104 0 -1.0421410897 1.8201641449 -3.0668613246 0 1.0836516576 0.7393180381 1.3032806226 0 -0.2922544197 3.0511540379 -0.3976007826 0 0.7477948849 -1.5898762065 1.5449280959 0 0.4101008062 -2.6702018797 0.8226418383 0 -1.5372686295 3.1632852849 1.6122804453 0 -1.9303200112 1.8867060147 0.8327278553 0 -1.1121075826 2.0734866763 -0.4022764111 0 0.4415021817 0.0425851945 -1.7266621891 0 -2.6256047686 4.2226032348 1.5792224698 0 -0.9960779267 2.8987454262 3.0033251665 0 0.5115461883 -0.8415349778 -0.5376871926 0 0.2638402012 -2.2276110654 -0.4237604991 0 0.8335718639 -0.4881178838 0.7646985309 0 -0.1088087366 -3.185493344 -1.5074611915 0 1.0214597 -1.696395386 2.9753793788 0 2.3737653562 1.2235069386 1.274121759 0 -2.9975672923 1.8452628261 0.6118730218 0 -1.6491873884 0.9661266749 1.3496827915 0 0.4673916416 -0.5102124939 -2.6668745675 0 1.219947017 0.8049519235 -1.7402211851 0 -2.2634707191 5.1535720842 2.0207943767 0 -2.9426008449 4.4135922515 0.5510127672 0 -3.4894531214 3.8751208811 2.1518149029 0 -1.7966080684 2.5001502011 3.6318009836 0 -0.1821583319 2.1734446908 2.9680795008 0 -0.6343272542 3.8265679203 3.4525609105 0 2.0188074803 -2.1069184237 3.1331530701 0 0.9552403519 -0.7041109589 3.4157471518 0 0.2730256804 -2.3481606892 3.4214893834 0 2.3876134905 2.1963443842 1.7574268037 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14F5N3O4S)] 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1257,.9995,-1.8445;.6865,-3.033,-2.5976;-.0053,-4.4685,-1.1141;-1.3831,-3.01,-1.9427;2.8274,1.3231,-.011;3.2259,.3614,1.9028;-.3882,3.7162,.799;-2.2802,.099,-1.6681;-1.0421,1.8202,-3.0669;1.0837,.7393,1.3033;-.2923,3.0512,-.3976;.7478,-1.5899,1.5449;.4101,-2.6702,.8226;-1.5373,3.1633,1.6123;-1.9303,1.8867,.8327;-1.1121,2.0735,-.4023;.4415,.0426,-1.7267;-2.6256,4.2226,1.5792;-.9961,2.8987,3.0033;.5115,-.8415,-.5377;.2638,-2.2276,-.4238;.8336,-.4881,.7647;-.1088,-3.1855,-1.5075;1.0215,-1.6964,2.9754;2.3738,1.2235,1.2741;-2.9976,1.8453,.6119;-1.6492,.9661,1.3497;.4674,-.5102,-2.6669;1.2199,.805,-1.7402;-2.2635,5.1536,2.0208;-2.9426,4.4136,.551;-3.4895,3.8751,2.1518;-1.7966,2.5002,3.6318;-.1822,2.1734,2.9681;-.6343,3.8266,3.4526;2.0188,-2.1069,3.1332;.9552,-.7041,3.4157;.273,-2.3482,3.4215;2.3876,2.1963,1.7574; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasu #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 pyroxasulfone CONF25 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 32 19 19 19 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 0 0 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1259 A 1109 A 1109 1618 1259 100 100 2814.9386527348 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514117039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.484599 0.000000 5.629136 2.177167 0.000000 4.018893 2.170875 2.170745 0.000000 4.369606 5.499917 6.540900 6.343128 0.000000 5.778135 6.182636 6.547630 6.884649 2.178640 0.000000 3.861691 7.631684 8.413993 7.331307 4.089337 5.053177 0.000000 1.474683 4.412980 5.132635 3.247462 5.507389 6.567941 4.769693 0.000000 1.474683 5.173123 6.665985 4.970949 4.955657 6.711377 4.355155 2.540016 0.000000 3.854556 5.441045 5.843904 5.538852 2.260240 2.256488 3.358882 4.533691 4.978490 0.000000 2.645317 6.543285 7.559163 6.349398 3.587183 4.990449 1.372326 3.779032 3.033582 3.182876 0.000000 4.658647 4.387140 3.990531 4.326812 3.902663 3.174405 5.477299 4.726990 6.008398 2.365658 5.137537 0.000000 4.789449 3.450533 2.675368 3.313368 4.741763 4.276269 6.436099 4.594551 6.115605 3.508491 5.892046 1.342698 0.000000 4.098898 7.814209 8.247684 7.125381 5.007159 5.533825 1.512471 4.549992 4.893209 3.583339 2.366909 5.274334 6.200431 0.000000 2.932954 6.543553 6.919859 5.655095 4.864697 5.482592 2.392973 3.093909 4.000011 3.259132 2.356461 4.445914 5.122800 1.546559 0.000000 1.798272 5.842116 6.673025 5.318658 4.029365 5.202265 2.159988 2.620150 2.677514 3.083876 1.275937 4.546545 5.130314 2.329563 1.493183 0.000000 1.840019 3.205875 4.574358 3.562893 3.205539 4.585644 4.534582 2.722900 2.675279 3.174641 3.369909 3.669066 3.722788 4.980245 3.946745 2.879629 0.000000 4.935618 9.003288 9.468644 8.139910 6.377399 7.018140 2.423104 5.260062 5.464903 5.095881 3.274851 6.720559 7.569589 1.519119 2.548939 3.291765 6.148867 0.000000 5.208230 8.329875 8.497727 7.715328 5.117403 5.047244 2.428332 5.595483 6.165438 3.446528 3.476333 5.031475 6.143769 1.515874 2.570705 3.506086 5.709384 2.536932 0.000000 2.788847 3.012694 3.708686 3.204083 3.213398 3.843338 4.834125 3.155341 3.986892 2.493103 3.977279 2.225559 2.281405 4.985839 3.909482 3.339452 1.483319 6.322066 5.366693 0.000000 3.789901 2.356456 2.360226 2.373164 4.398788 4.570578 6.103166 3.665185 5.007600 3.529508 5.308040 2.125242 1.330713 6.037485 4.829152 4.515876 2.623530 7.346162 6.293794 1.412637 0.000000 3.586039 4.219374 4.480766 4.313208 2.803094 2.782182 4.378325 3.994823 4.850496 1.363528 3.891641 1.352770 2.223550 4.435316 3.644656 3.421888 2.577255 5.900868 4.453079 1.387376 2.182399 0.000000 4.319893 1.358001 1.345924 1.358008 5.584585 5.944013 7.282211 3.940644 5.325359 4.972562 6.337288 3.549203 2.442166 7.216667 5.875508 5.466710 3.281978 8.410813 7.625772 2.611406 1.493591 3.650565 0.000000 5.925313 5.740818 5.046094 5.629861 4.614860 3.200724 6.001615 5.973782 7.289260 2.955077 5.970098 1.460284 2.440561 5.658765 5.112981 5.492966 5.046741 7.091183 5.018621 3.651361 3.522830 2.526331 4.857034 0.000000 4.692812 5.996249 6.615355 6.510369 1.366467 1.365553 3.750632 5.619632 5.555947 1.378290 3.639040 3.260712 4.384151 4.378730 4.377192 3.960314 3.759378 5.837925 4.141547 3.318872 4.386890 2.358255 5.774051 3.639895 0.000000 3.202036 6.904354 7.196950 5.718893 5.881383 6.526914 3.216259 2.960101 4.166222 4.284566 3.129206 5.167060 5.660923 2.206914 1.090647 2.153031 4.532725 2.593428 3.291630 4.566645 5.319550 4.488390 6.176165 5.855090 5.447602 0.000000 3.236976 6.085168 6.189329 5.169155 4.692389 4.943545 3.075084 3.202644 4.539135 2.742627 3.040001 3.509529 4.212045 2.215624 1.092586 2.141042 3.832468 3.407451 2.626043 3.390955 4.123680 2.936176 5.269913 4.106613 4.031886 1.770698 0.000000 2.343794 2.533201 4.278143 3.193392 3.998005 5.408485 5.532310 2.986288 2.805233 4.207521 4.290687 4.357015 4.104334 5.985350 4.872521 3.781365 1.090988 7.070750 6.775980 2.155264 2.832393 3.451126 2.972099 5.792154 4.708662 5.320187 4.774120 0.000000 2.356028 3.968552 5.450011 4.622861 2.417116 4.182431 4.184345 3.571338 2.812058 3.047259 3.022384 4.092717 4.393269 4.939964 4.208853 2.972836 1.089662 6.122689 5.638792 2.158434 3.441460 2.845336 4.212294 5.341631 3.254650 4.939840 4.219646 1.776143 0.000000 5.787209 9.851466 10.368761 9.117461 6.687137 7.287834 2.660031 6.257523 6.203829 5.586027 3.762245 7.400558 8.354340 2.157660 3.492120 4.084585 6.890754 1.092167 2.766929 7.084339 8.175880 6.557295 9.307587 7.656635 6.124287 3.669996 4.285141 7.842851 6.722346 0.000000 4.549280 8.862016 9.502197 7.984993 6.569622 7.503246 2.659534 4.896808 4.840106 5.502446 3.127370 7.116777 7.841845 2.159749 2.736646 3.120186 5.978767 1.092785 3.478153 6.382222 7.438886 6.191276 8.367425 7.676150 6.242057 2.569638 3.767733 6.799022 5.966477 1.780181 0.000000 5.461441 9.365745 9.613608 8.282900 7.147950 7.583194 3.387249 5.505714 6.119376 5.609506 4.171393 6.941814 7.733982 2.146819 2.850382 3.926963 6.721854 1.093087 2.809857 6.744498 7.613418 6.296863 8.641258 7.215843 6.494516 2.594937 3.534436 7.622830 6.837568 1.776130 1.775265 0.000000 5.717709 8.694066 8.619434 7.849065 6.003070 5.726221 3.389277 5.838495 6.775225 4.101028 4.336215 5.249509 6.284384 2.141371 2.868624 4.113923 6.305703 2.804846 1.093027 5.820573 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5.517893 5.897695 6.124846 4.594920 2.840762 3.829260 4.532848 3.635156 5.281393 0.000000 C12H14F5N3O4S 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 0 377.20311599999985 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;11;12;13;7;8;9;10;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2729,-2.1907,.5045;-4.0191,-.9448,.8762;-4.7143,-.0428,-.9794;-3.4174,-1.7827,-1.034;.5256,1.6661,2.5429;.2291,3.5133,1.4265;3.5648,-.1717,.5159;-.2994,-2.6526,-.7737;.5949,-3.1871,1.5428;.7386,1.6298,.293;2.5222,-.9013,1.0297;-1.2703,1.9717,-.9085;-2.4584,1.3873,-1.1317;3.5317,-.2081,-.9957;2.1523,-.8393,-1.2967;1.7588,-1.2724,.0771;-.8383,-.9439,1.2767;4.6847,-1.101,-1.4215;3.6741,1.2255,-1.4672;-1.2567,.1362,.35;-2.4543,.2865,-.384;-.5369,1.2632,-.0195;-3.6479,-.6113,-.3868;-.9226,3.2381,-1.5471;.9543,2.3563,1.4443;2.2209,-1.6821,-1.9855;1.4325,-.1226,-1.6993;-1.677,-1.544,1.6328;-.2728,-.5783,2.1334;5.634,-.6876,-1.074;4.561,-2.1068,-1.0125;4.7094,-1.1685,-2.5122;3.66,1.2488,-2.5599;2.853,1.8375,-1.0916;4.6232,1.6449,-1.1254;-1.4182,4.0616,-1.033;.1563,3.3662,-1.4981;-1.2422,3.1986,-2.5865;2.0164,2.5711,1.5222; 0.2799586 0.1694135 0.1350025 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= 1109 RedAO= T EigKep= 1.01D-06 NBF= 1109 NBsUse= 1108 1.00D-06 EigRej= 4.04D-07 NBFU= 1108 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= 1233 1227 1230 1233 1233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1828.64772375628 -1828.78009270484 -0.132368948558 -1828.77737048471 0.002722220127 -1828.78268278286 -0.005312298146 -1828.78283025713 -0.000147474271 -1828.78285302228 -0.000022765146 -1828.78285708948 -0.000004067209 -1828.78285740475 -0.000000315269 -1828.78285742863 -0.000000023874 -1828.78285742988 -0.000000001249 -1828.78285743003 -0.000000000151 -1828.78285743006 -0.000000000036 -1828.78285743043 -0.000000000362 -1828.78285743 13 1.822560745133e+03 -9.939714336822e+03 3.473471481974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243521185 LenY= 4241934845 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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7.66496 7.67077 7.69641 7.70364 7.72882 7.77315 7.80270 7.84035 7.86152 7.86664 7.88351 7.92207 7.94431 7.97490 7.99387 8.01965 8.02230 8.04575 8.06871 8.08353 8.09573 8.10445 8.16177 8.18346 8.21769 8.27694 8.33758 8.34396 8.36267 8.40344 8.47492 8.51008 8.63593 8.72794 8.75455 8.87253 8.95518 9.01202 9.10527 9.12066 9.15940 10.19585 10.32469 10.48470 10.50995 10.51448 10.58304 10.58478 10.80176 10.81423 10.97740 10.98412 11.08135 11.27810 11.47020 12.20915 14.33779 14.35224 14.36512 14.38234 14.43823 14.44619 14.46966 14.49163 14.49859 14.50530 14.51877 14.54129 14.55908 14.64952 14.66628 14.76369 14.84647 14.99939 15.09570 15.15401 17.90495 17.99058 18.18047 19.28229 19.29379 19.30496 19.32280 19.32633 19.34077 19.34496 19.34996 19.35414 19.35964 19.36511 19.37090 19.38601 19.39934 19.41804 19.44165 19.44250 19.45388 19.46092 19.47276 19.62415 19.68384 19.80977 19.84413 19.86343 24.25439 24.36229 24.39922 24.42175 24.43713 24.44762 24.50206 24.56313 24.71335 25.02337 25.26537 25.44505 36.15920 36.23942 36.26935 50.07399 50.19376 50.30695 50.33156 66.97899 67.01482 67.02092 67.04236 67.05334 190.10563 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 S F F F F F O O O O N N N 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 0.833990 -0.472349 -0.500232 -0.467303 -0.396321 -0.417403 -0.580350 -0.609534 -0.584833 -0.294653 -0.623173 -0.431881 -0.708833 0.186637 0.262620 0.364115 -1.225923 -0.304367 -0.556156 1.133806 -0.178809 0.160101 1.861652 -0.132746 1.037845 0.150357 0.207776 0.215402 0.247527 0.160246 0.163063 0.172598 0.176899 0.228879 0.163854 0.162600 0.211579 0.164742 0.218579 -0.00000 6.5299 10.1804 -4.3798 12.8632 -157.5072 -160.6086 -150.8044 4.4087 -21.1142 -0.7821 -1.2005 -4.3019 5.5023 4.4087 -21.1142 -0.7821 68.2272 133.4676 -6.1962 -4.5892 13.6867 -18.3325 -3.0836 26.3674 -32.4272 27.2892 -5861.3943 -3150.9476 -1315.0454 105.8331 -195.3433 79.1036 38.4942 -12.6869 47.8452 -1418.8383 -1166.9749 -750.5498 72.8198 -2.7875 45.5058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-11-15T00:00:00.000 0 Single Point pyroxasulfone CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1828.7828574 RMSD=2.701e-09 Dipole=0.8356993,1.1231098,4.8633156 Quadrupole=3.7041742,-11.3803655,7.6761913,-6.3934585,-8.5917881,7.4573669 PG=C01 [X(C12H14F5N3O4S1)] 0 -1.1257210886 0.9994514969 -1.844512719 0 0.6864623672 -3.032973148 -2.5976207257 0 -0.0053481177 -4.4685001131 -1.1141391428 0 -1.383145034 -3.0099860787 -1.9427191327 0 2.827378 1.3230568035 -0.0110070833 0 3.2259492869 0.3614030644 1.9028468873 0 -0.3881515959 3.71615939 0.7989983351 0 -2.2801823876 0.099017712 -1.6680804104 0 -1.0421410897 1.8201641449 -3.0668613246 0 1.0836516576 0.7393180381 1.3032806226 0 -0.2922544197 3.0511540379 -0.3976007826 0 0.7477948849 -1.5898762065 1.5449280959 0 0.4101008062 -2.6702018797 0.8226418383 0 -1.5372686295 3.1632852849 1.6122804453 0 -1.9303200112 1.8867060147 0.8327278553 0 -1.1121075826 2.0734866763 -0.4022764111 0 0.4415021817 0.0425851945 -1.7266621891 0 -2.6256047686 4.2226032348 1.5792224698 0 -0.9960779267 2.8987454262 3.0033251665 0 0.5115461883 -0.8415349778 -0.5376871926 0 0.2638402012 -2.2276110654 -0.4237604991 0 0.8335718639 -0.4881178838 0.7646985309 0 -0.1088087366 -3.185493344 -1.5074611915 0 1.0214597 -1.696395386 2.9753793788 0 2.3737653562 1.2235069386 1.274121759 0 -2.9975672923 1.8452628261 0.6118730218 0 -1.6491873884 0.9661266749 1.3496827915 0 0.4673916416 -0.5102124939 -2.6668745675 0 1.219947017 0.8049519235 -1.7402211851 0 -2.2634707191 5.1535720842 2.0207943767 0 -2.9426008449 4.4135922515 0.5510127672 0 -3.4894531214 3.8751208811 2.1518149029 0 -1.7966080684 2.5001502011 3.6318009836 0 -0.1821583319 2.1734446908 2.9680795008 0 -0.6343272542 3.8265679203 3.4525609105 0 2.0188074803 -2.1069184237 3.1331530701 0 0.9552403519 -0.7041109589 3.4157471518 0 0.2730256804 -2.3481606892 3.4214893834 0 2.3876134905 2.1963443842 1.7574268037