Gaussian 16 GINC-GARGANTA APULGAR Optimization methiozolin CONF23 gas EM64L-G16RevC.01 18-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 88 88 616 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H17F2NO2S)] C1[X(C17H17F2NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 320.24920639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5275,.5575,-1.2974;-1.214,-.1727,-2.7752;-2.3599,-2.1153,1.3264;-.3516,2.3607,2.1853;-2.632,1.1757,-.3441;.7032,1.4994,2.0429;-1.0394,2.4658,.9228;.0581,2.1471,-.0837;-2.1037,1.3588,.9447;.9474,1.3239,.8007;-1.6434,3.8457,.7934;1.9674,.4172,.3281;2.5811,-.6214,.9868;-3.0284,-.1421,-.6343;-1.8583,-1.0937,-.7237;3.5055,-1.2931,.1438;2.3081,-1.0193,2.3995;3.5811,-.7689,-1.1102;-.9731,-1.0491,-1.7939;-1.5493,-2.0195,.2649;.1441,-1.8519,-1.8951;-.4405,-2.8422,.2192;.4073,-2.7475,-.8716;.586,3.045,-.4247;-.3047,1.6259,-.9667;-2.896,1.6267,1.6564;-1.6334,.4445,1.3216;-.871,4.6147,.7836;-2.2109,3.9182,-.134;-2.3236,4.056,1.6193;-3.5441,-.0975,-1.5938;-3.7532,-.512,.098;4.0946,-2.1393,.4694;2.7028,-.2881,3.1046;1.2374,-1.0857,2.5934;2.7603,-1.9848,2.6227;4.2119,-1.0886,-1.9243;.7955,-1.7664,-2.7525;-.2481,-3.5358,1.0257;1.2871,-3.3725,-.9245; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4426691/Gau-19836.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4426691/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozolin #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization methiozolin CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.725 1.7043 1.3376 1.339 1.3692 1.4415 1.4049 1.4064 1.2781 1.5229 1.5357 1.5119 1.5003 1.096 1.0876 1.0982 1.0951 1.4443 1.0899 1.0897 1.0905 1.3745 1.42 1.4928 1.5109 1.0902 1.0947 1.3896 1.3892 1.3613 1.0813 1.0897 1.0902 1.0893 1.0783 1.3794 1.3814 1.3852 1.0802 1.3848 1.081 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.9437 108.806 114.6764 109.5479 102.6954 105.4042 109.3966 110.9783 114.9812 112.4734 98.7632 112.4114 113.3593 110.3289 114.4187 107.5023 109.9693 110.7954 111.6113 109.4773 108.0059 106.8849 112.6072 122.6276 124.7634 111.2034 109.9783 111.1264 108.3277 108.2265 107.8678 119.1169 111.5992 129.2632 111.3185 124.9787 123.6966 112.5831 106.0566 111.4148 109.8808 109.8533 106.8219 121.2476 123.3574 115.3273 113.6359 123.0976 123.2664 111.5421 111.3573 110.7483 106.353 108.1687 108.4953 111.5026 120.6301 127.8612 118.1181 118.2569 123.6235 118.5014 118.0038 123.4921 118.4222 120.0359 121.5386 118.4759 120.0193 121.504 120.6545 119.506 119.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 6 12 6 12 6 12 1 13 1 13 16 17 16 17 18 33 18 33 34 35 36 34 35 36 19 20 19 20 19 20 2 21 2 21 3 22 3 22 1 37 1 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 -178.4 0.0982 -0.0529 -179.2185 15.9012 -26.5091 89.7691 -149.0752 148.1141 -90.7225 28.2658 -67.9325 171.8713 55.9997 2.4689 -177.0688 25.1684 -91.1783 146.6488 -87.0408 156.6125 34.4396 143.8879 27.5411 -94.6317 -166.9341 71.1156 -44.9183 -56.4601 -178.4104 65.5558 73.9375 -48.0128 -164.0466 63.0233 -176.9823 -57.6113 -51.8795 68.1149 -172.514 179.7928 -60.2128 59.1583 -18.0707 161.4554 99.8658 -80.6082 -138.773 40.7531 -163.1997 18.6039 17.3198 -160.8766 -0.1159 -179.2379 178.1894 -0.9326 0.0783 179.9421 179.2136 -0.9226 -71.1932 47.4519 168.2742 109.79 -131.565 -10.7426 -71.5449 105.3197 46.4207 -136.7147 163.663 -19.4724 -2.5964 176.9509 -179.6993 -0.1519 2.9183 -176.4745 179.9528 0.56 -0.004 179.0866 -179.8675 -0.777 179.0988 -0.2513 -0.448 -179.798 -179.7436 -0.0661 -0.3479 179.3296 0.6742 -178.9242 -179.986 0.4156 -0.2966 179.3004 -179.9691 -0.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 639 A 616 A 978 639 2268.0317790026 40 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= 616 RedAO= T EigKep= 2.08D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.69D-07 NBFU= 613 Berny optimization. local minimum Step number 19 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00466 0.00548 0.00614 0.00853 0.00990 0.01428 0.01553 0.01708 0.01800 0.01883 0.01955 0.02110 0.02241 0.02284 0.02290 0.02296 0.02306 0.02332 0.02368 0.02376 0.02468 0.02650 0.02963 0.03995 0.04356 0.05247 0.05624 0.05769 0.05865 0.05905 0.06020 0.06925 0.07201 0.07331 0.07358 0.07732 0.08554 0.09137 0.10836 0.11704 0.11974 0.14196 0.14451 0.15605 0.15845 0.15996 0.15998 0.16000 0.16001 0.16003 0.16013 0.16025 0.16051 0.16076 0.16770 0.19801 0.21924 0.22534 0.22621 0.23584 0.24476 0.24650 0.24758 0.24876 0.24919 0.25032 0.25078 0.25150 0.27179 0.28187 0.29603 0.30744 0.31178 0.31460 0.31854 0.33078 0.33319 0.33622 0.33997 0.34157 0.34350 0.34696 0.34735 0.34762 0.34828 0.34852 0.34882 0.34946 0.35045 0.35729 0.35851 0.35884 0.35918 0.35984 0.36196 0.37539 0.39442 0.40900 0.41294 0.43727 0.43988 0.44753 0.46320 0.47121 0.47844 0.48381 0.48508 0.48982 0.50788 0.56071 0.57608 0.67812 0.97404 -2.33778351e-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 R41 R42 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 D94 D95 D96 D97 D98 D99 D100 D101 3.31291 3.26335 2.56023 2.56545 2.65268 2.77059 2.69081 2.69927 2.43606 2.89099 2.90947 2.86345 2.85618 2.07079 2.05742 2.07151 2.06523 2.73832 2.06308 2.06477 2.06427 2.61245 2.69583 2.83568 2.86102 2.05922 2.06830 2.63551 2.63402 2.58270 2.04636 2.06611 2.06404 2.06442 2.03993 2.61563 2.61826 2.63208 2.04281 2.63063 2.04440 2.04514 1.59650 1.89653 2.00189 1.90491 1.79375 1.83099 1.89940 1.93791 2.01696 1.96647 1.74266 1.96022 1.96199 1.92392 1.98397 1.88954 1.91230 1.92747 1.94261 1.91513 1.88166 1.88387 1.97223 2.13469 2.17627 1.93196 1.91053 1.92394 1.90673 1.89659 1.89356 2.08248 1.94294 2.25732 1.94986 2.17800 2.15516 1.95924 1.83606 1.93310 1.91894 1.91631 1.89794 2.12372 2.14856 2.00921 1.98803 2.14570 2.14945 1.94024 1.93747 1.93024 1.85397 1.89350 1.90628 1.94743 2.09556 2.24017 2.05587 2.06659 2.16066 2.06036 2.06208 2.16069 2.06575 2.08737 2.12982 2.06525 2.08587 2.13197 2.10475 2.08681 2.09153 -3.11717 -0.00479 0.00425 -3.13005 0.26302 -0.43153 1.59622 -2.57845 2.55159 -1.62008 0.47210 -1.16044 3.03624 0.98849 0.03259 -3.10978 0.40997 -1.62831 2.51876 -1.53963 2.70526 0.56915 2.47604 0.43776 -1.69835 -2.93066 1.23356 -0.81398 -1.00493 -3.12389 1.11175 1.28889 -0.83008 -2.87762 1.11413 -3.06627 -0.98473 -0.89238 1.21040 -2.99125 3.13718 -1.04322 1.03832 -0.29134 2.85106 1.77403 -1.36676 -2.38418 0.75822 -2.79296 0.38382 0.34776 -2.75865 0.00410 -3.11829 3.11276 -0.00963 -0.00094 -3.13924 3.12175 -0.01655 -1.34463 0.71509 2.83397 1.81836 -2.40512 -0.28623 -1.28987 1.78590 0.74755 -2.45986 2.83497 -0.37244 -0.05006 3.07926 -3.13077 -0.00145 0.05678 -3.07265 3.13652 0.00708 -0.00272 3.13082 3.13557 -0.01408 3.12132 0.00334 -0.00792 -3.12591 -3.13245 -0.00508 -0.00303 3.12434 0.01215 -3.11446 3.12953 0.00292 -0.00697 3.11960 -3.13394 -0.00737 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00002 0.00005 0.00008 0.00004 0.00003 0.00011 -0.00001 0.00007 0.00000 0.00009 0.00008 0.00009 -0.00000 0.00001 -0.00010 -0.00010 -0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00006 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00003 -0.00001 -0.00005 0.00004 -0.00007 0.00004 0.00004 -0.00003 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00000 -0.00003 0.00003 -0.00003 -0.00002 -0.00000 0.00002 0.00004 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00007 0.00007 -0.00002 0.00003 0.00009 -0.00010 -0.00011 -0.00014 0.00013 0.00012 0.00016 -0.00025 -0.00024 -0.00022 -0.00005 0.00003 0.00008 0.00018 0.00014 0.00006 0.00016 0.00012 0.00009 0.00019 0.00015 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00005 0.00004 0.00005 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 -0.00001 -0.00009 -0.00010 -0.00018 -0.00007 -0.00015 0.00005 0.00005 0.00013 0.00013 -0.00010 -0.00001 -0.00010 -0.00001 0.00009 0.00004 0.00000 -0.00005 0.00019 0.00021 0.00016 0.00029 0.00030 0.00026 0.00023 0.00023 0.00020 0.00020 0.00022 0.00023 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00008 0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00000 3.31290 3.26332 2.56022 2.56544 2.65274 2.77056 2.69080 2.69931 2.43605 2.89100 2.90947 2.86346 2.85619 2.07079 2.05742 2.07152 2.06523 2.73834 2.06308 2.06478 2.06427 2.61244 2.69584 2.83568 2.86101 2.05922 2.06830 2.63552 2.63402 2.58271 2.04636 2.06611 2.06405 2.06442 2.03993 2.61563 2.61828 2.63210 2.04281 2.63063 2.04440 2.04514 1.59651 1.89649 2.00186 1.90492 1.79376 1.83101 1.89940 1.93789 2.01699 1.96645 1.74265 1.96017 1.96203 1.92386 1.98401 1.88958 1.91227 1.92748 1.94264 1.91513 1.88164 1.88388 1.97222 2.13467 2.17630 1.93196 1.91055 1.92395 1.90671 1.89659 1.89356 2.08251 1.94294 2.25729 1.94986 2.17797 2.15519 1.95922 1.83604 1.93310 1.91896 1.91635 1.89793 2.12371 2.14855 2.00922 1.98803 2.14570 2.14946 1.94027 1.93744 1.93025 1.85399 1.89350 1.90626 1.94743 2.09558 2.24015 2.05587 2.06660 2.16065 2.06036 2.06209 2.16068 2.06575 2.08739 2.12980 2.06525 2.08587 2.13198 2.10476 2.08679 2.09154 -3.11710 -0.00472 0.00423 -3.13002 0.26312 -0.43163 1.59610 -2.57859 2.55173 -1.61995 0.47226 -1.16069 3.03599 0.98827 0.03255 -3.10975 0.41005 -1.62813 2.51890 -1.53957 2.70543 0.56928 2.47614 0.43795 -1.69820 -2.93065 1.23356 -0.81397 -1.00492 -3.12388 1.11177 1.28890 -0.83007 -2.87760 1.11418 -3.06623 -0.98469 -0.89236 1.21042 -2.99123 3.13723 -1.04317 1.03837 -0.29135 2.85097 1.77393 -1.36694 -2.38425 0.75807 -2.79291 0.38387 0.34789 -2.75851 0.00400 -3.11830 3.11266 -0.00965 -0.00085 -3.13920 3.12175 -0.01660 -1.34444 0.71529 2.83414 1.81864 -2.40481 -0.28597 -1.28964 1.78614 0.74775 -2.45966 2.83520 -0.37221 -0.05006 3.07924 -3.13077 -0.00147 0.05678 -3.07264 3.13652 0.00710 -0.00276 3.13073 3.13558 -0.01411 3.12132 0.00334 -0.00792 -3.12589 -3.13244 -0.00506 -0.00302 3.12436 0.01216 -3.11448 3.12953 0.00289 -0.00699 3.11961 -3.13397 -0.00738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000897 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.154293e-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 R41 R42 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.7531 1.7269 1.3548 1.3576 1.4037 1.4661 1.4239 1.4284 1.2891 1.5298 1.5396 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.4491 1.0917 1.0926 1.0924 1.3824 1.4266 1.5006 1.514 1.0897 1.0945 1.3946 1.3939 1.3667 1.0829 1.0933 1.0922 1.0924 1.0795 1.3841 1.3855 1.3928 1.081 1.3921 1.0818 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.4729 108.6634 114.6999 109.1435 102.7745 104.908 108.8277 111.0339 115.5632 112.6707 99.8471 112.3126 112.414 110.2328 113.6729 108.2625 109.5667 110.4359 111.3032 109.7287 107.8114 107.9381 113.0005 122.3086 124.6909 110.6932 109.4654 110.2337 109.2473 108.6666 108.4931 119.3172 111.3223 129.3349 111.7186 124.7902 123.4816 112.2564 105.1987 110.7584 109.9469 109.7963 108.7439 121.68 123.1033 115.119 113.906 122.9396 123.1542 111.1677 111.0088 110.5946 106.2249 108.4894 109.2218 111.5793 120.067 128.3521 117.7927 118.4068 123.7969 118.0497 118.1484 123.7983 118.3585 119.5976 122.0295 118.3299 119.5118 122.1531 120.5936 119.5652 119.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533164716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2404,-1.0098,-1.6408;.7917,1.8976,-2.4116;1.4531,2.1826,2.2439;1.5463,-2.5737,1.0862;2.902,.3576,-.5942;.1856,-2.2565,1.2215;2.0805,-1.8618,-.0789;.8348,-1.6362,-.9378;2.6142,-.5306,.4809;-.2327,-1.7142,.1294;3.1672,-2.7067,-.7123;-1.5926,-1.2391,-.028;-2.5127,-.8798,.9391;2.668,1.7372,-.3076;1.1992,2.038,-.0971;-3.7361,-.4272,.3616;-2.2636,-.9284,2.4181;-3.7423,-.4421,-1.0051;.2998,2.0786,-1.1623;.6319,2.2173,1.1634;-1.0617,2.2784,-1.0132;-.7226,2.4148,1.378;-1.5697,2.4399,.2736;.6898,-2.4316,-1.6775;.8595,-.6826,-1.4625;3.5156,-.7147,1.077;1.8507,-.1167,1.1443;2.755,-3.6429,-1.0936;3.6255,-2.1532,-1.5354;3.9415,-2.9392,.0224;3.0366,2.2767,-1.1797;3.2406,2.0538,.5697;-4.5811,-.099,.9541;-2.3237,-1.9529,2.7951;-1.2589,-.5734,2.6578;-2.997,-.3193,2.9515;-4.5409,-.16,-1.6744;-1.6994,2.2831,-1.8861;-1.0907,2.5305,2.3887;-2.6345,2.5721,.4146; 0.3066647 0.2493389 0.1994569 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= 637 634 634 637 637 MxSgAt= 40 MxSgA2= 40. 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 634 634 634 638 MxSgAt= 40 MxSgA2= 40. 1 -8.56771053e-01 8.36795753e-01 -4.18097327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001703608 0.009357545 -0.013494255 -0.003036515 0.009208650 -0.009463152 -0.009074819 -0.000120327 0.010867146 -0.010520167 0.011977258 0.013611637 -0.000945491 0.008832774 -0.006287084 0.012686383 -0.010431491 0.012602592 -0.007069936 0.005128051 -0.009873668 -0.000175973 0.002167125 -0.005507445 0.000432539 -0.001124447 0.011114675 0.006309612 -0.005102347 -0.010175368 -0.001639461 0.003708419 0.000019062 -0.005464025 0.005190882 0.005620938 0.002249498 -0.004252035 0.003161636 -0.007571921 -0.010087112 -0.003650181 -0.002236839 0.001163686 0.000018884 0.002418453 -0.004529712 0.004199445 -0.000246983 -0.002259828 0.003021729 0.007686226 -0.005381358 -0.004998613 0.002414303 -0.005133938 0.004239012 0.005554639 -0.000084749 -0.005355506 0.002706837 -0.000691888 -0.004302190 0.001260169 -0.003550574 0.003381594 0.004083735 -0.003199190 -0.000420862 0.000220081 0.000570929 0.000676591 -0.001497246 -0.001218391 0.000410766 -0.000033530 0.000555132 -0.000412746 0.000636385 0.000260279 -0.001182353 0.001966066 0.000145084 0.000498562 -0.001017028 -0.001216707 -0.001914567 -0.000480136 -0.000885980 0.001768996 0.001271213 0.000943260 -0.001351207 0.000596919 -0.000048522 0.002119396 0.000433977 -0.000998475 0.000333988 0.000280956 0.001899941 0.001069565 -0.001995408 0.000837567 0.000035305 0.001122834 -0.002030922 -0.000083632 0.000237483 0.000035113 -0.000986014 -0.000208398 0.000976208 -0.000649427 -0.000836150 0.000078052 0.001222670 0.001185327 -0.000687961 0.000114081 0.013611637 0.004895987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1461.40922854651 -1461.40922968308 -0.000001136566 -1461.40922951958 0.000000163502 -1461.40922974392 -0.000000224346 -1461.40922974708 -0.000000003159 -1461.40922974744 -0.000000000362 -1461.40922974738 0.000000000066 -1461.40922974747 -0.000000000094 -1461.40922974745 0.000000000024 -1461.40922975 9 1.456718911399e+03 -7.938214655846e+03 2.767728634528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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) PT71151.800S 2022-11-18T13:36:00.000 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 40 S F F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.159484 -0.129166 -0.145185 0.340243 -0.038093 -0.561516 -0.377203 -0.784224 -0.204269 0.665213 -0.349900 0.445835 -0.042624 -0.409757 0.755056 -0.084506 -0.508017 -0.505139 -0.302448 -0.616511 -0.202907 -0.083389 0.311744 0.183781 0.200672 0.166305 0.142576 0.154542 0.162826 0.165487 0.178089 0.152741 0.117001 0.182816 0.160386 0.129194 0.164255 0.140058 0.136519 0.130031 -0.00000 -88.88784 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22282 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93695 -5.93322 -5.93005 -1.24594 -1.24490 -1.09854 -1.04978 -0.90516 -0.89280 -0.86809 -0.82299 -0.79942 -0.77890 -0.77403 -0.74511 -0.72875 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61862 -0.59091 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51513 -0.50899 -0.50670 -0.49465 -0.48810 -0.48371 -0.47953 -0.47282 -0.45838 -0.45441 -0.44408 -0.43523 -0.43091 -0.42501 -0.41424 -0.40922 -0.40680 -0.39990 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35397 -0.34805 -0.33379 -0.30058 -0.28444 -0.27805 -0.27401 -0.27165 -0.25820 -0.22387 -0.05823 -0.04274 -0.02731 -0.00695 -0.00387 -0.00004 0.00500 0.01240 0.01794 0.02092 0.02358 0.03045 0.03380 0.03615 0.04118 0.04661 0.04734 0.04998 0.05463 0.05698 0.06248 0.06390 0.07184 0.07412 0.07771 0.08027 0.08105 0.08567 0.08907 0.09399 0.09808 0.10106 0.10503 0.10835 0.11231 0.11429 0.11987 0.12145 0.12701 0.12864 0.13085 0.13547 0.13722 0.13930 0.14333 0.14519 0.14674 0.15344 0.15566 0.15684 0.16132 0.16389 0.16872 0.17162 0.17510 0.17768 0.17852 0.18166 0.18313 0.18602 0.18763 0.18935 0.19277 0.19355 0.19635 0.19717 0.19969 0.20342 0.20600 0.20836 0.21154 0.21456 0.21808 0.22237 0.22556 0.22730 0.22823 0.23478 0.23814 0.23919 0.24309 0.24407 0.24746 0.24854 0.25272 0.25624 0.26099 0.26173 0.26634 0.26833 0.27124 0.27143 0.27703 0.27986 0.28549 0.28748 0.28903 0.29170 0.29832 0.29986 0.30311 0.30524 0.31395 0.31727 0.31846 0.32163 0.32911 0.33168 0.33607 0.34298 0.34853 0.35478 0.36127 0.36462 0.36816 0.37002 0.37507 0.37968 0.38271 0.39043 0.39416 0.39508 0.39974 0.40814 0.41651 0.41737 0.42392 0.43040 0.43683 0.44067 0.44525 0.44744 0.45910 0.46724 0.47677 0.48159 0.48595 0.49218 0.51024 0.51419 0.52030 0.52924 0.53015 0.53893 0.54413 0.54875 0.55702 0.56420 0.57127 0.57266 0.58063 0.58453 0.59127 0.59460 0.60261 0.60400 0.61157 0.61448 0.61990 0.62097 0.62431 0.63358 0.64424 0.65202 0.65496 0.66343 0.66465 0.66798 0.67217 0.68038 0.68408 0.68951 0.69420 0.69755 0.69826 0.70166 0.70872 0.71090 0.71799 0.72553 0.72757 0.72916 0.73748 0.74113 0.74268 0.75256 0.75551 0.75764 0.76419 0.76811 0.77380 0.78016 0.78496 0.79449 0.79521 0.80770 0.81413 0.82358 0.82864 0.84034 0.84310 0.85817 0.86220 0.87598 0.87910 0.88422 0.89532 0.89780 0.91011 0.91788 0.92724 0.93348 0.94597 0.95350 0.95740 0.97260 0.97636 0.98283 0.99604 1.00112 1.00422 1.01389 1.02996 1.03309 1.04695 1.05005 1.05507 1.06054 1.07470 1.08176 1.08976 1.10150 1.10615 1.11462 1.13081 1.13896 1.15798 1.16524 1.17964 1.19619 1.20764 1.21665 1.22856 1.23390 1.24784 1.26829 1.27963 1.28540 1.30726 1.31492 1.33173 1.33865 1.35885 1.37243 1.37504 1.39611 1.41451 1.41775 1.42491 1.43819 1.44513 1.46081 1.47267 1.47431 1.48753 1.49053 1.49677 1.50264 1.50413 1.51307 1.51730 1.52173 1.52872 1.53776 1.54591 1.55150 1.55512 1.56098 1.56504 1.57190 1.58120 1.58327 1.59617 1.59678 1.61065 1.61681 1.62666 1.63804 1.64132 1.64645 1.65989 1.66188 1.67128 1.67880 1.69122 1.69826 1.70717 1.71078 1.71760 1.72174 1.73127 1.74242 1.75119 1.75423 1.76465 1.77272 1.78029 1.78681 1.79751 1.80457 1.80586 1.82291 1.83035 1.83816 1.84781 1.85344 1.86216 1.86694 1.87520 1.88747 1.88929 1.89956 1.91027 1.92123 1.92727 1.94206 1.94609 1.96043 1.96153 1.96962 1.98030 1.98776 2.00528 2.01067 2.01556 2.02317 2.03936 2.04277 2.06485 2.07465 2.07671 2.08684 2.10231 2.11396 2.13413 2.14537 2.15987 2.16430 2.17245 2.18798 2.19439 2.19586 2.21199 2.21897 2.23232 2.26267 2.26989 2.29555 2.30145 2.30842 2.31876 2.33934 2.34316 2.36952 2.39027 2.39321 2.41619 2.45618 2.45944 2.47144 2.48244 2.49091 2.49585 2.50899 2.51398 2.52080 2.53326 2.54239 2.55098 2.55763 2.56459 2.58683 2.60117 2.62399 2.63799 2.64527 2.65786 2.66804 2.67657 2.69371 2.70084 2.70830 2.72340 2.73936 2.75295 2.76347 2.77218 2.77555 2.78230 2.79211 2.79699 2.80616 2.81246 2.82043 2.82980 2.83268 2.84483 2.86152 2.86939 2.88794 2.89411 2.92219 2.93456 2.94592 2.95374 2.96735 2.97219 2.98911 2.99579 3.02233 3.03399 3.05000 3.06090 3.07872 3.08660 3.09598 3.11782 3.13101 3.14854 3.16120 3.17247 3.19070 3.20725 3.22023 3.23273 3.23608 3.30087 3.30424 3.30645 3.33606 3.35251 3.38520 3.39691 3.42493 3.47761 3.55107 3.55897 3.58143 3.59004 3.63699 3.65298 3.76672 3.78796 3.78882 3.79022 3.80428 3.80841 3.81568 3.82569 3.83199 3.84377 3.87651 3.89002 3.94284 3.96553 3.97058 3.98321 4.01895 4.02658 4.07226 4.09241 4.10702 4.11534 4.12595 4.12789 4.14946 4.29540 4.31964 4.33239 4.34625 4.39999 4.48263 4.76538 4.81011 4.87645 4.88975 5.14537 5.15887 5.39499 5.45995 5.68673 5.78643 6.36365 6.39031 6.48162 6.49383 6.70973 6.78786 8.04901 17.35049 17.49747 17.55205 23.54977 23.66305 23.77714 23.82525 23.85716 23.86822 23.88523 23.94109 23.94820 23.96723 23.97257 24.00782 24.06255 24.07267 24.09097 24.14458 24.17188 35.58579 49.95608 49.95906 66.82103 66.82657 189.23102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.185677 -0.140730 -0.147260 0.298017 -0.057775 -0.509313 -0.379258 -0.742213 -0.204783 0.639674 -0.338155 0.437025 -0.080252 -0.416583 0.792056 -0.112298 -0.513711 -0.493080 -0.327541 -0.646755 -0.215531 -0.056818 0.329970 0.183948 0.201698 0.169382 0.142225 0.154703 0.163078 0.166641 0.178768 0.156517 0.120667 0.183610 0.165032 0.130407 0.166718 0.142156 0.140375 0.133710 -0.00000 -9.19526135e-01 9.34532331e-01 -4.01463924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3372 2.3753 -1.0204 3.4851 -128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453 11.6857 -6.8954 -4.7903 -4.7028 -1.6207 6.9453 0.7268 28.8967 -1.2308 18.3111 21.8484 1.2894 -16.0686 6.7049 -21.9299 5.9274 -3770.1088 -2972.9259 -1520.6397 -46.4303 66.0777 19.4450 44.3418 0.8765 13.2373 -1124.8884 -871.8995 -756.0885 -11.3001 -43.6896 -15.3342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1461.4092297 6.721E-9 6.91E-6 3.7782505,3.5568727,-7.3351232,-6.2988776,-3.2945867,-2.5824605 C01 [X(C17H17F2N1O2S1)] 0.4774539 -0.9813608 -0.8300729 0.000006711 -0.000001778 0.000006593 0.000001292 -0.000005580 0.000008816 0.000002782 -0.000000305 -0.000003626 -0.000025158 0.000020288 -0.000001966 0.000013591 0.000021828 -0.000003650 0.000018679 -0.000015700 -0.000012688 0.000015280 -0.000000704 0.000011071 -0.000012986 -0.000012877 -0.000009803 -0.000007312 -0.000007845 -0.000003544 -0.000000889 0.000005462 0.000006548 -0.000004346 -0.000001980 0.000001044 0.000004219 -0.000005003 -0.000006961 -0.000001343 0.000002300 0.000001378 -0.000002014 -0.000026748 0.000005828 -0.000001798 0.000002442 -0.000000838 0.000001584 -0.000004570 -0.000000673 0.000001830 0.000009576 0.000003824 -0.000008196 0.000005748 -0.000006667 0.000001327 0.000005406 -0.000016863 -0.000010047 0.000002552 0.000006820 -0.000002143 0.000005596 -0.000003109 0.000005886 -0.000003705 -0.000002118 0.000001098 -0.000000625 0.000008891 0.000002808 0.000002543 0.000006856 0.000000318 -0.000001126 -0.000002545 -0.000000640 0.000000860 0.000002947 0.000003608 0.000007256 0.000002910 -0.000001050 0.000000507 -0.000001658 -0.000001344 0.000000959 -0.000001683 -0.000000482 0.000000922 0.000000147 0.000001446 0.000002490 0.000002799 -0.000002572 0.000000716 0.000000316 -0.000000328 -0.000000253 0.000000940 -0.000000161 -0.000000758 0.000000152 -0.000002058 -0.000002342 -0.000001784 -0.000001027 -0.000000347 0.000001100 0.000001870 -0.000001348 0.000001501 0.000001822 -0.000002074 0.000000283 -0.000000724 -0.000000551 0.000000969 0.000000469 -0.000001232 -0.000001560 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6157,.6186,-1.2963;-1.2799,-.2195,-2.8334;-2.3531,-2.0473,1.3737;-.3789,2.3559,2.2017;-2.6946,1.1778,-.3486;.7135,1.4858,2.0596;-1.0694,2.4566,.9123;.0325,2.1067,-.0897;-2.1477,1.3584,.9536;.9515,1.3074,.8053;-1.6567,3.847,.7792;2,.4254,.3337;2.612,-.6323,.9802;-3.0757,-.1642,-.6551;-1.8842,-1.0951,-.7332;3.5781,-1.2719,.148;2.2933,-1.0829,2.3756;3.6941,-.715,-1.0948;-1.0041,-1.0691,-1.8147;-1.5401,-1.9785,.2886;.1365,-1.8487,-1.898;-.4099,-2.7796,.2668;.4322,-2.7039,-.8391;.5499,2.9962,-.4665;-.3449,1.5447,-.9423;-2.9343,1.6388,1.6636;-1.6772,.4415,1.3173;-.8658,4.5994,.7576;-2.2388,3.9097,-.1433;-2.3186,4.0597,1.6218;-3.567,-.107,-1.6261;-3.7931,-.5414,.0804;4.1633,-2.1234,.4723;2.7434,-.418,3.1176;1.2167,-1.0598,2.5583;2.6655,-2.0956,2.5468;4.3526,-1.0045,-1.8996;.7796,-1.7634,-2.7628;-.2011,-3.4296,1.106;1.3325,-3.3036,-.8724; Gaussian 16 GINC-GARGANTA APULGAR Optimization methiozolin CONF23 gas EM64L-G16RevC.01 114 C1[X(C17H17F2NO2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6157,.6186,-1.2963;-1.2799,-.2195,-2.8334;-2.3531,-2.0473,1.3737;-.3789,2.3559,2.2017;-2.6946,1.1778,-.3486;.7135,1.4858,2.0596;-1.0694,2.4566,.9123;.0325,2.1067,-.0897;-2.1477,1.3584,.9536;.9515,1.3074,.8053;-1.6567,3.847,.7792;2,.4254,.3337;2.612,-.6323,.9802;-3.0757,-.1642,-.6551;-1.8842,-1.0951,-.7332;3.5781,-1.2719,.148;2.2933,-1.0829,2.3756;3.6941,-.715,-1.0948;-1.0041,-1.0691,-1.8147;-1.5401,-1.9785,.2886;.1365,-1.8487,-1.898;-.4099,-2.7796,.2668;.4322,-2.7039,-.8391;.5499,2.9962,-.4665;-.3449,1.5447,-.9423;-2.9343,1.6388,1.6636;-1.6772,.4415,1.3173;-.8658,4.5994,.7576;-2.2388,3.9097,-.1433;-2.3186,4.0597,1.6218;-3.567,-.107,-1.6261;-3.7931,-.5414,.0804;4.1633,-2.1234,.4723;2.7434,-.418,3.1176;1.2167,-1.0598,2.5583;2.6655,-2.0956,2.5468;4.3526,-1.0045,-1.8996;.7796,-1.7634,-2.7628;-.2011,-3.4296,1.106;1.3325,-3.3036,-.8724; Optimization methiozolin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozolin/gas/CONF23/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.7531 1.7269 1.3548 1.3576 1.4037 1.4661 1.4239 1.4284 1.2891 1.5298 1.5396 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.4491 1.0917 1.0926 1.0924 1.3824 1.4266 1.5006 1.514 1.0897 1.0945 1.3946 1.3939 1.3667 1.0829 1.0933 1.0922 1.0924 1.0795 1.3841 1.3855 1.3928 1.081 1.3921 1.0818 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.4729 108.6634 114.6999 109.1435 102.7745 104.908 108.8277 111.0339 115.5632 112.6707 99.8471 112.3126 112.414 110.2328 113.6729 108.2625 109.5667 110.4359 111.3032 109.7287 107.8114 107.9381 113.0005 122.3086 124.6909 110.6932 109.4654 110.2337 109.2473 108.6666 108.4931 119.3172 111.3223 129.3349 111.7186 124.7902 123.4816 112.2564 105.1987 110.7584 109.9469 109.7963 108.7439 121.68 123.1033 115.119 113.906 122.9396 123.1542 111.1677 111.0088 110.5946 106.2249 108.4894 109.2218 111.5793 120.067 128.3521 117.7927 118.4068 123.7969 118.0497 118.1484 123.7983 118.3585 119.5976 122.0295 118.3299 119.5118 122.1531 120.5936 119.5652 119.8357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 6 12 6 12 6 12 1 13 1 13 16 17 16 17 18 33 18 33 34 35 36 34 35 36 19 20 19 20 19 20 2 21 2 21 3 22 3 22 1 37 1 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 -178.6007 -0.2745 0.2435 -179.3384 15.0701 -24.7247 91.4565 -147.7342 146.1954 -92.8236 27.0493 -66.4886 173.9635 56.6361 1.8674 -178.1774 23.4897 -93.2955 144.3144 -88.2145 155.0003 32.6102 141.8669 25.0817 -97.3084 -167.9143 70.6778 -46.6374 -57.578 -178.986 63.6988 73.8477 -47.5602 -164.8754 63.835 -175.6843 -56.4211 -51.1298 69.3509 -171.3859 179.7474 -59.7719 59.4913 -16.6924 163.3536 101.6443 -78.3096 -136.6032 43.4429 -160.0248 21.9913 19.9251 -158.0588 0.235 -178.6648 178.3479 -0.5519 -0.0536 -179.8651 178.8631 -0.9484 -77.0414 40.9715 162.3747 104.1841 -137.803 -16.3998 -73.904 102.3248 42.8315 -140.9397 162.4321 -21.3391 -2.8685 176.4283 -179.3798 -0.083 3.2535 -176.05 179.7094 0.4059 -0.1561 179.3825 179.6549 -0.8065 178.8387 0.1914 -0.4541 -179.1014 -179.4763 -0.2912 -0.1734 179.0117 0.696 -178.4455 179.3087 0.1671 -0.3993 178.7399 -179.5617 -0.4224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00266 0.00370 0.00463 0.00581 0.00791 0.01019 0.01255 0.01375 0.01441 0.01563 0.01709 0.01725 0.01760 0.02074 0.02166 0.02299 0.02305 0.02449 0.02854 0.02899 0.03288 0.03369 0.03430 0.03535 0.04328 0.04417 0.04520 0.04592 0.04899 0.05276 0.05515 0.05568 0.05717 0.05909 0.06559 0.07739 0.08167 0.08851 0.09543 0.09995 0.10032 0.10497 0.10523 0.10736 0.10894 0.12060 0.12306 0.12531 0.13843 0.14200 0.14379 0.14582 0.14654 0.15127 0.16126 0.16151 0.16762 0.17764 0.18172 0.18278 0.18451 0.18684 0.19084 0.20073 0.20451 0.20791 0.22770 0.23556 0.23764 0.24227 0.24304 0.25535 0.26523 0.27534 0.27999 0.29276 0.30692 0.31254 0.31732 0.31947 0.32342 0.32489 0.32904 0.33175 0.33460 0.33576 0.33581 0.33671 0.34384 0.34453 0.34527 0.34919 0.35059 0.35414 0.35897 0.36015 0.36056 0.36393 0.36765 0.36808 0.37573 0.38791 0.40347 0.41760 0.43513 0.45213 0.47141 0.47290 0.47585 0.49729 0.52071 0.56335 1.02538 Angle between quadratic step and forces= 71.36 degrees. 1 2 0.00055609 0.00000015 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 R41 R42 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 D94 D95 D96 D97 D98 D99 D100 D101 3.31291 3.26335 2.56023 2.56545 2.65268 2.77059 2.69081 2.69927 2.43606 2.89099 2.90947 2.86345 2.85618 2.07079 2.05742 2.07151 2.06523 2.73832 2.06308 2.06477 2.06427 2.61245 2.69583 2.83568 2.86102 2.05922 2.06830 2.63551 2.63402 2.58270 2.04636 2.06611 2.06404 2.06442 2.03993 2.61563 2.61826 2.63208 2.04281 2.63063 2.04440 2.04514 1.59650 1.89653 2.00189 1.90491 1.79375 1.83099 1.89940 1.93791 2.01696 1.96647 1.74266 1.96022 1.96199 1.92392 1.98397 1.88954 1.91230 1.92747 1.94261 1.91513 1.88166 1.88387 1.97223 2.13469 2.17627 1.93196 1.91053 1.92394 1.90673 1.89659 1.89356 2.08248 1.94294 2.25732 1.94986 2.17800 2.15516 1.95924 1.83606 1.93310 1.91894 1.91631 1.89794 2.12372 2.14856 2.00921 1.98803 2.14570 2.14945 1.94024 1.93747 1.93024 1.85397 1.89350 1.90628 1.94743 2.09556 2.24017 2.05587 2.06659 2.16066 2.06036 2.06208 2.16069 2.06575 2.08737 2.12982 2.06525 2.08587 2.13197 2.10475 2.08681 2.09153 -3.11717 -0.00479 0.00425 -3.13005 0.26302 -0.43153 1.59622 -2.57845 2.55159 -1.62008 0.47210 -1.16044 3.03624 0.98849 0.03259 -3.10978 0.40997 -1.62831 2.51876 -1.53963 2.70526 0.56915 2.47604 0.43776 -1.69835 -2.93066 1.23356 -0.81398 -1.00493 -3.12389 1.11175 1.28889 -0.83008 -2.87762 1.11413 -3.06627 -0.98473 -0.89238 1.21040 -2.99125 3.13718 -1.04322 1.03832 -0.29134 2.85106 1.77403 -1.36676 -2.38418 0.75822 -2.79296 0.38382 0.34776 -2.75865 0.00410 -3.11829 3.11276 -0.00963 -0.00094 -3.13924 3.12175 -0.01655 -1.34463 0.71509 2.83397 1.81836 -2.40512 -0.28623 -1.28987 1.78590 0.74755 -2.45986 2.83497 -0.37244 -0.05006 3.07926 -3.13077 -0.00145 0.05678 -3.07265 3.13652 0.00708 -0.00272 3.13082 3.13557 -0.01408 3.12132 0.00334 -0.00792 -3.12591 -3.13245 -0.00508 -0.00303 3.12434 0.01215 -3.11446 3.12953 0.00292 -0.00697 3.11960 -3.13394 -0.00737 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00013 -0.00009 -0.00002 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 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0.00018 0.00018 -0.00013 -0.00023 -0.00028 -0.00037 -0.00022 -0.00032 0.00037 0.00041 0.00047 0.00051 -0.00006 -0.00001 -0.00009 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00024 0.00028 0.00020 0.00030 0.00034 0.00026 0.00041 0.00041 0.00034 0.00034 0.00039 0.00039 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00006 0.00001 -0.00006 0.00003 -0.00002 0.00005 0.00001 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00007 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00013 -0.00009 -0.00002 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00003 0.00001 0.00005 0.00002 -0.00005 0.00004 -0.00006 -0.00004 -0.00008 0.00007 -0.00009 0.00006 0.00007 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0.00024 0.00028 0.00020 0.00030 0.00034 0.00026 0.00041 0.00041 0.00034 0.00034 0.00039 0.00039 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00006 0.00001 -0.00006 0.00003 -0.00002 0.00005 0.00001 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00007 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00002 3.31288 3.26333 2.56020 2.56544 2.65282 2.77050 2.69079 2.69933 2.43604 2.89099 2.90947 2.86347 2.85619 2.07080 2.05742 2.07152 2.06524 2.73835 2.06309 2.06478 2.06427 2.61244 2.69584 2.83569 2.86099 2.05921 2.06830 2.63553 2.63401 2.58271 2.04636 2.06610 2.06405 2.06442 2.03993 2.61562 2.61828 2.63211 2.04281 2.63062 2.04440 2.04514 1.59650 1.89648 2.00185 1.90488 1.79377 1.83104 1.89942 1.93785 2.01700 1.96642 1.74262 1.96015 1.96207 1.92383 1.98402 1.88960 1.91223 1.92751 1.94264 1.91513 1.88165 1.88388 1.97223 2.13463 2.17633 1.93198 1.91054 1.92393 1.90672 1.89658 1.89356 2.08254 1.94295 2.25724 1.94985 2.17798 2.15519 1.95920 1.83602 1.93310 1.91896 1.91637 1.89794 2.12370 2.14855 2.00923 1.98802 2.14570 2.14946 1.94027 1.93744 1.93024 1.85400 1.89351 1.90623 1.94743 2.09559 2.24014 2.05587 2.06661 2.16064 2.06037 2.06208 2.16067 2.06575 2.08740 2.12979 2.06524 2.08587 2.13198 2.10476 2.08679 2.09154 -3.11708 -0.00474 0.00421 -3.13002 0.26314 -0.43173 1.59598 -2.57871 2.55184 -1.61984 0.47240 -1.16079 3.03592 0.98819 0.03261 -3.10967 0.41018 -1.62795 2.51904 -1.53948 2.70558 0.56939 2.47630 0.43817 -1.69802 -2.93081 1.23340 -0.81414 -1.00506 -3.12403 1.11161 1.28871 -0.83026 -2.87780 1.11426 -3.06614 -0.98460 -0.89231 1.21049 -2.99117 3.13735 -1.04304 1.03849 -0.29147 2.85083 1.77375 -1.36714 -2.38440 0.75790 -2.79259 0.38423 0.34823 -2.75813 0.00404 -3.11830 3.11267 -0.00967 -0.00091 -3.13921 3.12173 -0.01657 -1.34438 0.71537 2.83418 1.81866 -2.40478 -0.28597 -1.28946 1.78631 0.74789 -2.45952 2.83536 -0.37205 -0.05005 3.07924 -3.13076 -0.00146 0.05676 -3.07269 3.13650 0.00704 -0.00271 3.13076 3.13558 -0.01414 3.12135 0.00332 -0.00788 -3.12590 -3.13241 -0.00504 -0.00297 3.12440 0.01212 -3.11453 3.12954 0.00289 -0.00699 3.11962 -3.13396 -0.00735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001891 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.012247e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 616 A 616 978 639 88 88 2252.4110460285 40 40 40 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 -0.0531658576 0.000000 4.270972 0.000000 6.238979 4.710838 0.000000 4.921582 5.726871 4.896098 0.000000 5.423116 3.182433 3.672139 3.640693 0.000000 3.953847 5.551888 4.728353 1.403738 4.184420 0.000000 4.672862 4.608220 4.705941 1.466134 2.422064 2.331786 0.000000 3.216113 3.829072 5.008861 2.341341 2.892574 2.338552 1.529844 0.000000 5.319696 4.193339 3.437670 2.383580 1.423916 3.070109 1.539625 2.530149 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6.666080 6.073451 6.704860 4.866030 6.064473 4.730735 6.528494 3.901628 7.277037 2.492228 2.341617 6.806393 5.602944 1.366705 3.760415 0.000000 4.027453 1.354818 3.597592 5.315430 3.171116 4.948595 4.457722 3.759841 3.855422 4.041910 5.596722 3.984303 4.591136 2.540670 1.394649 4.989012 5.332152 4.766243 0.000000 5.150542 3.592834 1.357579 4.878113 3.420700 4.496332 4.503386 4.393806 3.456328 4.156039 5.847341 4.279483 4.419368 2.557359 1.393862 5.168740 4.455668 5.559452 2.353361 0.000000 3.549108 2.352779 4.116051 5.895158 4.424484 5.207242 5.280874 4.350476 4.861601 4.234818 6.544110 3.691263 3.986439 3.834172 2.451207 4.045171 4.847876 3.819274 1.384132 2.758535 0.000000 4.810932 4.113609 2.353171 5.488027 4.610809 4.761298 5.316834 4.919224 4.540304 4.341316 6.762336 4.010534 3.775112 3.846613 2.451755 4.265148 3.825306 4.791543 2.758880 1.385525 2.418983 0.000000 4.001942 3.616695 3.617373 5.958707 5.008495 5.102499 5.652626 4.885007 5.135329 4.366282 7.063783 3.691386 3.514638 4.334633 2.822292 3.594674 4.052830 3.828944 2.384796 2.384974 1.392839 1.392071 0.000000 3.257178 4.392147 6.103325 2.896899 3.721135 2.947795 2.194122 1.095814 3.460617 2.151926 2.672953 3.058144 4.417160 4.813371 4.768050 5.269216 5.268423 4.904508 4.556236 5.448489 5.068862 5.900709 5.713441 0.000000 3.122208 2.750039 4.722208 3.247208 2.451145 3.183624 2.189966 1.088740 2.622839 2.188877 3.159983 2.894800 4.144696 3.234208 3.062925 4.950965 4.987277 4.630679 2.833297 3.918754 3.558142 4.490582 4.320268 1.770283 0.000000 6.372226 5.139422 3.742911 2.708183 2.078264 3.672429 2.170606 3.477848 1.096195 3.993267 2.700198 5.252525 6.032147 2.940666 3.784371 7.292583 5.936571 7.555511 4.812247 4.113314 5.854808 5.276936 6.037899 4.303484 3.674950 0.000000 5.029061 4.221724 2.579540 2.476498 2.086295 2.712386 2.143407 2.770542 1.092874 2.814608 3.447893 3.806540 4.434382 2.492613 2.570651 5.649909 4.382758 6.000544 3.541837 2.633110 4.344321 3.617286 4.358085 3.829960 2.845721 1.770300 0.000000 5.673315 6.024003 6.838887 2.712143 4.034252 3.726101 2.158026 2.781786 3.490791 3.760577 1.091738 5.080833 6.286138 5.437958 5.973813 7.388689 6.699759 7.243455 6.226407 6.628989 7.045254 7.409322 7.587636 2.464345 3.534473 3.723556 4.273178 0.000000 5.977200 5.020615 6.148216 3.372299 2.777251 4.409503 2.143208 2.900401 2.778615 4.224848 1.092631 5.507742 6.739575 4.190395 5.051878 7.795527 7.197961 7.582394 5.395081 5.945222 6.471549 6.946903 7.166434 2.952202 3.133467 2.984277 3.804924 1.781062 0.000000 6.686121 6.264134 6.112213 2.646111 3.511306 4.001287 2.152727 3.503022 2.788012 4.351474 1.092362 5.789470 6.836506 4.857922 5.683890 8.085184 6.948747 8.144382 6.312115 6.232489 7.302535 7.228806 7.705167 3.704093 4.098264 2.498394 3.687297 1.774412 1.773207 0.000000 6.233874 2.588596 3.773208 5.557185 2.010934 5.868904 4.387874 4.496402 3.288890 5.322498 5.006967 5.925904 6.726684 1.089691 2.145981 7.453651 7.163011 7.305860 2.744002 3.358053 4.101661 4.548925 4.832858 5.284224 3.684762 3.777626 3.540584 5.926937 4.482972 5.428539 0.000000 6.656904 3.861334 2.452444 4.954951 2.084810 5.323199 4.135041 4.655850 2.660668 5.143447 4.930618 5.878774 6.468672 1.094499 2.147675 7.407705 6.527341 7.580915 3.413033 2.680448 4.589766 4.060897 4.834844 5.628064 4.157871 2.827935 2.640669 5.954410 4.719958 5.071509 1.775346 0.000000 3.611295 6.646862 6.578813 6.609558 7.655202 5.239007 6.967777 5.939105 7.223728 4.711378 8.343375 3.345940 2.210824 7.583665 6.251618 1.082885 2.863857 2.158544 5.748381 5.708209 4.680658 4.624555 3.997195 6.336272 5.981605 8.120920 6.434553 8.400554 8.818355 9.031461 8.259894 8.121640 0.000000 4.535828 7.186205 5.627635 4.275799 6.643316 2.977367 5.259672 4.900039 5.635721 3.396339 6.558926 3.002348 2.152205 6.939765 6.058246 3.200770 1.093339 4.328552 6.228676 5.365421 5.830952 4.862911 5.120833 5.414317 5.465656 6.211408 4.849929 6.615965 7.361048 6.921864 7.900701 7.208814 3.452833 0.000000 4.430784 6.000750 3.888651 3.786860 5.362377 2.642375 4.505576 4.294288 4.443140 2.957534 5.958044 2.787114 2.149400 5.436221 4.522218 3.380955 1.092243 4.427291 4.904605 3.687221 4.652714 3.294584 3.854937 5.103448 4.634234 5.031295 3.488324 6.293329 6.628324 6.291690 6.426524 5.613133 3.763583 1.748062 0.000000 4.705175 6.930537 5.154081 5.404052 6.915882 4.107873 6.110916 5.616356 6.134739 4.189445 7.557821 3.419956 2.144392 6.851558 5.697300 2.695498 1.092443 4.027998 5.791598 4.775006 5.119868 3.888994 4.101448 6.283521 5.872676 6.788531 5.177597 7.777852 8.206852 7.974072 7.759598 7.086126 2.558784 1.773806 1.781039 0.000000 2.452623 5.763150 7.534503 7.106395 7.538674 5.926313 7.020243 5.623091 7.481858 4.922369 8.174692 3.545065 3.385521 7.578591 6.345651 2.205458 4.745991 1.079486 5.357813 6.360977 4.299793 5.525026 4.402538 5.702667 5.429696 8.531362 6.985593 8.105376 8.407194 9.085841 7.975009 8.395770 2.629456 5.301581 5.450690 4.879303 0.000000 3.346058 2.574910 5.196602 6.554197 5.152573 5.815315 5.893468 4.762529 5.667993 4.710751 7.068147 3.983630 4.318224 4.675773 3.414953 4.067683 5.399755 3.517958 2.135981 3.839062 1.081007 3.409649 2.169253 5.289568 3.939800 6.705346 5.248289 7.455607 6.939502 7.920386 4.788357 5.521507 4.695206 6.344017 5.385146 5.644353 3.753371 0.000000 5.485720 5.194905 2.571628 5.891037 5.437054 5.089893 5.952986 5.668766 5.170779 4.884476 7.427963 4.505827 3.969126 4.693331 3.415464 4.455995 3.652484 5.233030 3.840217 2.137015 3.411353 1.081850 2.170532 6.657873 5.381406 5.785319 4.148304 8.063973 7.718672 7.799994 5.461950 4.721934 4.599476 4.667594 3.120089 3.474569 5.970873 4.324973 0.000000 4.148523 4.492384 4.495158 6.664054 6.047710 5.649692 6.491040 5.619113 6.097540 4.921570 7.924323 3.975735 3.493613 5.416159 3.904368 3.195647 4.050225 3.511071 3.367558 3.369832 2.144476 2.146665 1.082241 6.361200 5.130730 7.004618 5.280020 8.363446 8.081920 8.588980 5.898367 5.899990 3.348846 5.122343 4.100943 3.863585 3.932257 2.500275 2.506357 0.000000 C17H17F2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2404,-1.0098,-1.6408;.7917,1.8976,-2.4116;1.4531,2.1826,2.2439;1.5463,-2.5737,1.0862;2.902,.3576,-.5942;.1856,-2.2565,1.2215;2.0805,-1.8618,-.0789;.8348,-1.6362,-.9378;2.6142,-.5306,.4809;-.2327,-1.7142,.1294;3.1672,-2.7067,-.7123;-1.5926,-1.2391,-.028;-2.5127,-.8798,.9391;2.668,1.7372,-.3076;1.1992,2.038,-.0971;-3.7361,-.4272,.3616;-2.2636,-.9284,2.4181;-3.7423,-.4421,-1.0051;.2998,2.0786,-1.1623;.6319,2.2173,1.1634;-1.0617,2.2784,-1.0132;-.7226,2.4148,1.378;-1.5697,2.4399,.2736;.6898,-2.4316,-1.6775;.8595,-.6826,-1.4625;3.5156,-.7147,1.077;1.8507,-.1167,1.1443;2.755,-3.6429,-1.0936;3.6255,-2.1532,-1.5354;3.9415,-2.9392,.0224;3.0366,2.2767,-1.1797;3.2406,2.0538,.5697;-4.5811,-.099,.9541;-2.3237,-1.9529,2.7951;-1.2589,-.5734,2.6578;-2.997,-.3193,2.9515;-4.5409,-.16,-1.6744;-1.6994,2.2831,-1.8861;-1.0907,2.5305,2.3887;-2.6345,2.5721,.4146; 0.3066647 0.2493389 0.1994569 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 634 634 634 638 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.40922974749 -1461.40922975 1 1.456718911466e+03 -7.938214653177e+03 2.767728631793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12362 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.71% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 3.32D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 9.85D+01 1.29D+00. 120 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 1.26D+00 8.81D-02. 120 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 5.12D-03 4.69D-03. 120 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 1.40D-05 3.52D-04. 114 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D-08 1.27D-05. 46 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.76D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.70D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 763 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.874 -26.806 178.368 2.799 0.595 213.017 423.038 -56.306 261.994 15.630 -7.790 404.753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40948.900S 2022-11-18T15:01:28.000 -88.88784 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22282 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93695 -5.93322 -5.93005 -1.24594 -1.24490 -1.09854 -1.04978 -0.90516 -0.89280 -0.86809 -0.82299 -0.79942 -0.77890 -0.77403 -0.74511 -0.72875 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61862 -0.59091 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51513 -0.50899 -0.50670 -0.49465 -0.48810 -0.48371 -0.47953 -0.47282 -0.45838 -0.45441 -0.44408 -0.43523 -0.43091 -0.42501 -0.41424 -0.40922 -0.40680 -0.39990 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35397 -0.34805 -0.33379 -0.30058 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2.45618 2.45944 2.47144 2.48244 2.49091 2.49585 2.50899 2.51398 2.52080 2.53326 2.54239 2.55098 2.55763 2.56459 2.58683 2.60117 2.62399 2.63799 2.64527 2.65786 2.66804 2.67657 2.69371 2.70084 2.70830 2.72340 2.73936 2.75295 2.76347 2.77218 2.77555 2.78230 2.79211 2.79699 2.80616 2.81246 2.82043 2.82980 2.83268 2.84483 2.86152 2.86939 2.88794 2.89411 2.92219 2.93456 2.94592 2.95374 2.96735 2.97219 2.98911 2.99579 3.02233 3.03399 3.05000 3.06090 3.07872 3.08660 3.09598 3.11782 3.13101 3.14854 3.16120 3.17247 3.19070 3.20725 3.22023 3.23273 3.23608 3.30087 3.30424 3.30645 3.33606 3.35251 3.38520 3.39691 3.42493 3.47761 3.55107 3.55897 3.58143 3.59004 3.63699 3.65298 3.76672 3.78796 3.78882 3.79022 3.80428 3.80841 3.81568 3.82569 3.83199 3.84377 3.87651 3.89002 3.94284 3.96553 3.97058 3.98321 4.01895 4.02658 4.07226 4.09241 4.10702 4.11534 4.12595 4.12789 4.14946 4.29540 4.31964 4.33239 4.34625 4.39999 4.48263 4.76538 4.81011 4.87645 4.88975 5.14537 5.15887 5.39499 5.45995 5.68673 5.78643 6.36365 6.39031 6.48162 6.49383 6.70973 6.78786 8.04901 17.35049 17.49747 17.55205 23.54977 23.66305 23.77714 23.82525 23.85716 23.86822 23.88523 23.94109 23.94820 23.96723 23.97257 24.00782 24.06255 24.07267 24.09097 24.14458 24.17188 35.58579 49.95608 49.95906 66.82103 66.82657 189.23102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.185677 -0.140730 -0.147260 0.298017 -0.057775 -0.509313 -0.379258 -0.742213 -0.204783 0.639674 -0.338154 0.437025 -0.080252 -0.416583 0.792056 -0.112298 -0.513711 -0.493080 -0.327541 -0.646755 -0.215531 -0.056818 0.329971 0.183948 0.201698 0.169382 0.142225 0.154703 0.163077 0.166641 0.178768 0.156517 0.120667 0.183610 0.165032 0.130407 0.166718 0.142156 0.140375 0.133710 -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 S F F O O N C C C C C C C C C C C C C C C C C 0.185677 -0.140730 -0.147260 0.298017 -0.057775 -0.509313 -0.379258 -0.356567 0.106825 0.639674 0.146267 0.437025 -0.080252 -0.081298 0.792056 0.008370 -0.034661 -0.326363 -0.327541 -0.646755 -0.073375 0.083557 0.463680 0.00000 -9.19526720e-01 9.34532739e-01 -4.01464027e-01 2.68874006e+02 -2.68059098e+01 1.78368232e+02 2.79919518e+00 5.94566857e-01 2.13016963e+02 -3.2563 -0.9892 -0.0013 0.0001 0.0005 3.4972 13.9887 37.9832 41.6861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9754 37.9824 41.6850 51.9552 69.8455 92.5068 108.7291 113.1665 145.2038 149.2771 156.1307 213.4818 226.8521 248.3920 251.3655 261.5067 265.1549 291.2502 322.7932 333.3440 341.2873 365.4429 384.1179 411.3394 442.0215 447.0988 492.1381 495.2871 502.4388 508.9939 540.8846 554.1464 564.4274 584.7833 606.4566 628.5660 663.8523 687.8663 697.1753 717.5911 746.6699 793.6194 820.9563 828.2121 838.4097 843.7830 887.0052 891.7352 893.1592 917.2067 925.4590 945.4190 954.6581 965.9570 979.4117 985.1404 995.3959 1025.5774 1040.0015 1052.9890 1069.4152 1080.1971 1099.7187 1109.8898 1125.9395 1162.3358 1181.7083 1202.4442 1220.2363 1250.4496 1251.4229 1264.6215 1273.9759 1280.6903 1290.7861 1331.3041 1353.7478 1364.1587 1396.1352 1398.4337 1410.3778 1418.9714 1433.7946 1469.6885 1478.0343 1486.0610 1488.9485 1490.5270 1492.7666 1496.7648 1498.0507 1506.9458 1513.8461 1577.7566 1612.0129 1625.9028 1660.4784 3016.2934 3026.9910 3029.6683 3035.5793 3038.5992 3080.1617 3085.6443 3104.2345 3107.3604 3112.0196 3113.3233 3127.9111 3189.1571 3193.4007 3209.0447 3218.6468 3238.0429 7.2786 5.6736 6.3583 6.0241 7.5784 4.5432 2.7851 3.6034 2.4688 2.2456 3.9709 3.0964 1.4993 4.6868 4.6930 2.5128 3.3611 3.7698 8.2038 3.0592 4.5221 3.2188 3.3140 5.0097 5.8721 3.4784 5.6890 3.0655 5.4656 4.3135 4.3032 5.4315 4.4339 4.8941 4.7957 3.0934 4.1545 4.8705 6.2921 1.3463 2.2861 2.2021 5.6906 4.7588 4.8200 4.5514 3.9613 1.3203 1.4239 3.4622 3.0025 2.9405 2.5364 2.5659 1.3061 1.9302 1.8353 3.7474 1.8043 1.5542 2.8164 1.8743 5.1667 1.2222 1.5016 1.9621 1.1913 3.5040 1.7155 1.6650 1.8914 1.7427 5.0453 2.0203 1.5065 3.0463 3.0582 2.1519 1.2684 2.9713 1.3370 1.2349 1.2814 3.8951 1.0759 1.1407 1.0682 1.8668 1.2453 2.4564 1.0902 1.4086 1.1077 6.7575 9.1034 6.6252 8.4164 1.0632 1.0695 1.0352 1.0363 1.0660 1.0994 1.0999 1.1028 1.1024 1.1032 1.0997 1.0917 1.0911 1.0880 1.0935 1.0959 1.0973 0.0008 0.0048 0.0065 0.0096 0.0218 0.0229 0.0194 0.0272 0.0307 0.0295 0.0570 0.0831 0.0455 0.1704 0.1747 0.1012 0.1392 0.1884 0.5036 0.2003 0.3103 0.2533 0.2881 0.4994 0.6760 0.4097 0.8118 0.4431 0.8129 0.6584 0.7417 0.9827 0.8323 0.9861 1.0392 0.7201 1.0787 1.3578 1.8019 0.4084 0.7509 0.8172 2.2597 1.9232 1.9962 1.9092 1.8363 0.6186 0.6693 1.7161 1.5151 1.5485 1.3619 1.4106 0.7382 1.1037 1.0714 2.3223 1.1498 1.0153 1.8977 1.2885 3.6815 0.8871 1.1216 1.5618 0.9801 2.9850 1.5050 1.5339 1.7452 1.6421 4.8246 1.9523 1.4789 3.1811 3.3021 2.3594 1.4567 3.4235 1.5669 1.4650 1.5520 4.9570 1.3848 1.4843 1.3953 2.4436 1.6349 3.2424 1.4414 1.8847 1.4957 9.9110 13.9376 10.3190 13.6723 5.6991 5.7739 5.5986 5.6265 5.7991 6.1455 6.1704 6.2612 6.2715 6.2948 6.2800 6.2928 6.5383 6.5373 6.6346 6.6888 6.7785 0.0498 0.6538 0.0263 0.2051 0.4691 0.2647 0.7812 6.5925 1.3104 0.7974 0.4510 3.0267 4.8953 2.2724 0.4689 0.9949 2.9724 1.9902 1.5795 8.7037 2.5730 1.1676 5.0041 2.5066 9.1569 1.4394 8.6690 2.1316 2.9451 3.2812 1.1196 3.9748 0.3108 13.9455 0.0552 9.3833 1.1097 2.0030 1.8879 52.8271 31.5737 48.8475 57.2701 2.4675 6.2669 11.2651 51.9442 1.5271 2.5364 69.0595 10.7400 28.9021 1.3768 39.3339 1.4549 8.4429 8.3452 4.0991 4.0014 2.8526 73.1017 1.1851 153.0332 3.7812 6.5700 21.6058 1.1257 14.9642 0.6267 1.9904 38.6181 5.6653 33.0887 7.8065 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozo #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction methiozolin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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4.392147 6.103325 2.896899 3.721135 2.947795 2.194122 1.095814 3.460617 2.151926 2.672953 3.058144 4.417160 4.813371 4.768050 5.269216 5.268423 4.904508 4.556236 5.448489 5.068862 5.900709 5.713441 0.000000 3.122208 2.750039 4.722208 3.247208 2.451145 3.183624 2.189966 1.088740 2.622839 2.188877 3.159983 2.894800 4.144696 3.234208 3.062925 4.950965 4.987277 4.630679 2.833297 3.918754 3.558142 4.490582 4.320268 1.770283 0.000000 6.372226 5.139422 3.742911 2.708183 2.078264 3.672429 2.170606 3.477848 1.096195 3.993267 2.700198 5.252525 6.032147 2.940666 3.784371 7.292583 5.936571 7.555511 4.812247 4.113314 5.854808 5.276936 6.037899 4.303484 3.674950 0.000000 5.029061 4.221724 2.579540 2.476498 2.086295 2.712386 2.143407 2.770542 1.092874 2.814608 3.447893 3.806540 4.434382 2.492613 2.570651 5.649909 4.382758 6.000544 3.541837 2.633110 4.344321 3.617286 4.358085 3.829960 2.845721 1.770300 0.000000 5.673315 6.024003 6.838887 2.712143 4.034252 3.726101 2.158026 2.781786 3.490791 3.760577 1.091738 5.080833 6.286138 5.437958 5.973813 7.388689 6.699759 7.243455 6.226407 6.628989 7.045254 7.409322 7.587636 2.464345 3.534473 3.723556 4.273178 0.000000 5.977200 5.020615 6.148216 3.372299 2.777251 4.409503 2.143208 2.900401 2.778615 4.224848 1.092631 5.507742 6.739575 4.190395 5.051878 7.795527 7.197961 7.582394 5.395081 5.945222 6.471549 6.946903 7.166434 2.952202 3.133467 2.984277 3.804924 1.781062 0.000000 6.686121 6.264134 6.112213 2.646111 3.511306 4.001287 2.152727 3.503022 2.788012 4.351474 1.092362 5.789470 6.836506 4.857922 5.683890 8.085184 6.948747 8.144382 6.312115 6.232489 7.302535 7.228806 7.705167 3.704093 4.098264 2.498394 3.687297 1.774412 1.773207 0.000000 6.233874 2.588596 3.773208 5.557185 2.010934 5.868904 4.387874 4.496402 3.288890 5.322498 5.006967 5.925904 6.726684 1.089691 2.145981 7.453651 7.163011 7.305860 2.744002 3.358053 4.101661 4.548925 4.832858 5.284224 3.684762 3.777626 3.540584 5.926937 4.482972 5.428539 0.000000 6.656904 3.861334 2.452444 4.954951 2.084810 5.323199 4.135041 4.655850 2.660668 5.143447 4.930618 5.878774 6.468672 1.094499 2.147675 7.407705 6.527341 7.580915 3.413033 2.680448 4.589766 4.060897 4.834844 5.628064 4.157871 2.827935 2.640669 5.954410 4.719958 5.071509 1.775346 0.000000 3.611295 6.646862 6.578813 6.609558 7.655202 5.239007 6.967777 5.939105 7.223728 4.711378 8.343375 3.345940 2.210824 7.583665 6.251618 1.082885 2.863857 2.158544 5.748381 5.708209 4.680658 4.624555 3.997195 6.336272 5.981605 8.120920 6.434553 8.400554 8.818355 9.031461 8.259894 8.121640 0.000000 4.535828 7.186205 5.627635 4.275799 6.643316 2.977367 5.259672 4.900039 5.635721 3.396339 6.558926 3.002348 2.152205 6.939765 6.058246 3.200770 1.093339 4.328552 6.228676 5.365421 5.830952 4.862911 5.120833 5.414317 5.465656 6.211408 4.849929 6.615965 7.361048 6.921864 7.900701 7.208814 3.452833 0.000000 4.430784 6.000750 3.888651 3.786860 5.362377 2.642375 4.505576 4.294288 4.443140 2.957534 5.958044 2.787114 2.149400 5.436221 4.522218 3.380955 1.092243 4.427291 4.904605 3.687221 4.652714 3.294584 3.854937 5.103448 4.634234 5.031295 3.488324 6.293329 6.628324 6.291690 6.426524 5.613133 3.763583 1.748062 0.000000 4.705175 6.930537 5.154081 5.404052 6.915882 4.107873 6.110916 5.616356 6.134739 4.189445 7.557821 3.419956 2.144392 6.851558 5.697300 2.695498 1.092443 4.027998 5.791598 4.775006 5.119868 3.888994 4.101448 6.283521 5.872676 6.788531 5.177597 7.777852 8.206852 7.974072 7.759598 7.086126 2.558784 1.773806 1.781039 0.000000 2.452623 5.763150 7.534503 7.106395 7.538674 5.926313 7.020243 5.623091 7.481858 4.922369 8.174692 3.545065 3.385521 7.578591 6.345651 2.205458 4.745991 1.079486 5.357813 6.360977 4.299793 5.525026 4.402538 5.702667 5.429696 8.531362 6.985593 8.105376 8.407194 9.085841 7.975009 8.395770 2.629456 5.301581 5.450690 4.879303 0.000000 3.346058 2.574910 5.196602 6.554197 5.152573 5.815315 5.893468 4.762529 5.667993 4.710751 7.068147 3.983630 4.318224 4.675773 3.414953 4.067683 5.399755 3.517958 2.135981 3.839062 1.081007 3.409649 2.169253 5.289568 3.939800 6.705346 5.248289 7.455607 6.939502 7.920386 4.788357 5.521507 4.695206 6.344017 5.385146 5.644353 3.753371 0.000000 5.485720 5.194905 2.571628 5.891037 5.437054 5.089893 5.952986 5.668766 5.170779 4.884476 7.427963 4.505827 3.969126 4.693331 3.415464 4.455995 3.652484 5.233030 3.840217 2.137015 3.411353 1.081850 2.170532 6.657873 5.381406 5.785319 4.148304 8.063973 7.718672 7.799994 5.461950 4.721934 4.599476 4.667594 3.120089 3.474569 5.970873 4.324973 0.000000 4.148523 4.492384 4.495158 6.664054 6.047710 5.649692 6.491040 5.619113 6.097540 4.921570 7.924323 3.975735 3.493613 5.416159 3.904368 3.195647 4.050225 3.511071 3.367558 3.369832 2.144476 2.146665 1.082241 6.361200 5.130730 7.004618 5.280020 8.363446 8.081920 8.588980 5.898367 5.899990 3.348846 5.122343 4.100943 3.863585 3.932257 2.500275 2.506357 0.000000 C17H17F2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2404,-1.0098,-1.6408;.7917,1.8976,-2.4116;1.4531,2.1826,2.2439;1.5463,-2.5737,1.0862;2.902,.3576,-.5942;.1856,-2.2565,1.2215;2.0805,-1.8618,-.0789;.8348,-1.6362,-.9378;2.6142,-.5306,.4809;-.2327,-1.7142,.1294;3.1672,-2.7067,-.7123;-1.5926,-1.2391,-.028;-2.5127,-.8798,.9391;2.668,1.7372,-.3076;1.1992,2.038,-.0971;-3.7361,-.4272,.3616;-2.2636,-.9284,2.4181;-3.7423,-.4421,-1.0051;.2998,2.0786,-1.1623;.6319,2.2173,1.1634;-1.0617,2.2784,-1.0132;-.7226,2.4148,1.378;-1.5697,2.4399,.2736;.6898,-2.4316,-1.6775;.8595,-.6826,-1.4625;3.5156,-.7147,1.077;1.8507,-.1167,1.1443;2.755,-3.6429,-1.0936;3.6255,-2.1532,-1.5354;3.9415,-2.9392,.0224;3.0366,2.2767,-1.1797;3.2406,2.0538,.5697;-4.5811,-.099,.9541;-2.3237,-1.9529,2.7951;-1.2589,-.5734,2.6578;-2.997,-.3193,2.9515;-4.5409,-.16,-1.6744;-1.6994,2.2831,-1.8861;-1.0907,2.5305,2.3887;-2.6345,2.5721,.4146; 0.3066647 0.2493389 0.1994569 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 634 634 634 638 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.40922974751 -1461.40922975 1 1.456718911409e+03 -7.938214654470e+03 2.767728633142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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. PT280.300S 2022-11-18T15:02:04.000 -88.88784 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22282 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93695 -5.93322 -5.93005 -1.24594 -1.24490 -1.09854 -1.04978 -0.90516 -0.89280 -0.86809 -0.82299 -0.79942 -0.77890 -0.77403 -0.74511 -0.72875 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61862 -0.59091 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51513 -0.50899 -0.50670 -0.49465 -0.48810 -0.48371 -0.47953 -0.47282 -0.45838 -0.45441 -0.44408 -0.43523 -0.43091 -0.42501 -0.41424 -0.40922 -0.40680 -0.39990 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35397 -0.34805 -0.33379 -0.30058 -0.28444 -0.27805 -0.27400 -0.27165 -0.25820 -0.22387 -0.05823 -0.04274 -0.02731 -0.00695 -0.00387 -0.00004 0.00500 0.01240 0.01794 0.02092 0.02358 0.03045 0.03380 0.03615 0.04118 0.04661 0.04734 0.04998 0.05463 0.05698 0.06248 0.06390 0.07184 0.07412 0.07771 0.08027 0.08105 0.08567 0.08907 0.09399 0.09808 0.10106 0.10503 0.10835 0.11231 0.11429 0.11987 0.12145 0.12701 0.12864 0.13085 0.13547 0.13722 0.13930 0.14333 0.14519 0.14674 0.15344 0.15566 0.15684 0.16132 0.16389 0.16872 0.17162 0.17510 0.17768 0.17852 0.18166 0.18313 0.18602 0.18763 0.18935 0.19277 0.19355 0.19635 0.19717 0.19969 0.20342 0.20600 0.20836 0.21154 0.21456 0.21808 0.22237 0.22556 0.22730 0.22823 0.23478 0.23814 0.23919 0.24309 0.24407 0.24746 0.24854 0.25272 0.25624 0.26099 0.26173 0.26634 0.26833 0.27124 0.27143 0.27703 0.27986 0.28549 0.28748 0.28903 0.29170 0.29832 0.29986 0.30311 0.30524 0.31395 0.31727 0.31846 0.32163 0.32911 0.33168 0.33607 0.34298 0.34853 0.35478 0.36127 0.36462 0.36816 0.37002 0.37507 0.37968 0.38271 0.39043 0.39416 0.39508 0.39974 0.40814 0.41651 0.41737 0.42392 0.43040 0.43683 0.44067 0.44525 0.44744 0.45910 0.46724 0.47677 0.48159 0.48595 0.49218 0.51024 0.51419 0.52030 0.52924 0.53015 0.53893 0.54413 0.54875 0.55702 0.56420 0.57127 0.57266 0.58063 0.58453 0.59127 0.59460 0.60261 0.60400 0.61157 0.61448 0.61990 0.62097 0.62431 0.63358 0.64424 0.65202 0.65496 0.66343 0.66465 0.66798 0.67217 0.68038 0.68408 0.68951 0.69420 0.69755 0.69826 0.70166 0.70872 0.71090 0.71799 0.72553 0.72757 0.72916 0.73748 0.74113 0.74268 0.75256 0.75551 0.75764 0.76419 0.76811 0.77380 0.78016 0.78496 0.79449 0.79521 0.80770 0.81413 0.82358 0.82864 0.84034 0.84310 0.85817 0.86220 0.87598 0.87910 0.88422 0.89532 0.89780 0.91011 0.91788 0.92724 0.93348 0.94597 0.95350 0.95740 0.97260 0.97636 0.98283 0.99604 1.00112 1.00422 1.01389 1.02996 1.03309 1.04695 1.05005 1.05507 1.06054 1.07470 1.08176 1.08976 1.10150 1.10615 1.11462 1.13081 1.13896 1.15798 1.16524 1.17964 1.19619 1.20764 1.21665 1.22856 1.23390 1.24784 1.26829 1.27963 1.28540 1.30726 1.31492 1.33173 1.33865 1.35885 1.37243 1.37504 1.39611 1.41451 1.41775 1.42491 1.43819 1.44513 1.46081 1.47267 1.47431 1.48753 1.49053 1.49677 1.50264 1.50413 1.51307 1.51730 1.52173 1.52872 1.53776 1.54591 1.55150 1.55512 1.56098 1.56504 1.57190 1.58120 1.58327 1.59617 1.59678 1.61065 1.61681 1.62666 1.63804 1.64132 1.64645 1.65989 1.66188 1.67128 1.67880 1.69122 1.69826 1.70717 1.71078 1.71760 1.72174 1.73127 1.74242 1.75119 1.75423 1.76465 1.77272 1.78029 1.78681 1.79751 1.80457 1.80586 1.82291 1.83035 1.83816 1.84781 1.85344 1.86216 1.86694 1.87520 1.88747 1.88929 1.89956 1.91027 1.92123 1.92727 1.94206 1.94609 1.96043 1.96153 1.96962 1.98030 1.98776 2.00528 2.01067 2.01556 2.02317 2.03936 2.04277 2.06485 2.07465 2.07671 2.08684 2.10231 2.11396 2.13413 2.14537 2.15987 2.16430 2.17245 2.18798 2.19439 2.19586 2.21199 2.21897 2.23232 2.26267 2.26989 2.29555 2.30145 2.30842 2.31876 2.33934 2.34316 2.36952 2.39027 2.39321 2.41619 2.45618 2.45944 2.47144 2.48244 2.49091 2.49585 2.50899 2.51398 2.52080 2.53326 2.54239 2.55098 2.55763 2.56459 2.58683 2.60117 2.62399 2.63799 2.64527 2.65786 2.66804 2.67657 2.69371 2.70084 2.70830 2.72340 2.73936 2.75295 2.76347 2.77218 2.77555 2.78230 2.79211 2.79699 2.80616 2.81246 2.82043 2.82980 2.83268 2.84483 2.86152 2.86939 2.88794 2.89411 2.92219 2.93456 2.94592 2.95374 2.96735 2.97219 2.98911 2.99579 3.02233 3.03399 3.05000 3.06090 3.07872 3.08660 3.09598 3.11782 3.13101 3.14854 3.16120 3.17247 3.19070 3.20725 3.22023 3.23273 3.23608 3.30087 3.30424 3.30645 3.33606 3.35251 3.38520 3.39691 3.42493 3.47761 3.55107 3.55897 3.58143 3.59004 3.63699 3.65298 3.76672 3.78796 3.78882 3.79022 3.80428 3.80841 3.81568 3.82569 3.83199 3.84377 3.87651 3.89002 3.94284 3.96553 3.97058 3.98321 4.01895 4.02658 4.07226 4.09241 4.10702 4.11534 4.12595 4.12789 4.14946 4.29540 4.31964 4.33239 4.34625 4.39999 4.48263 4.76538 4.81011 4.87645 4.88975 5.14537 5.15887 5.39499 5.45995 5.68673 5.78643 6.36365 6.39031 6.48162 6.49383 6.70973 6.78786 8.04901 17.35049 17.49747 17.55205 23.54977 23.66305 23.77714 23.82525 23.85716 23.86822 23.88523 23.94109 23.94820 23.96723 23.97257 24.00782 24.06255 24.07267 24.09097 24.14458 24.17188 35.58579 49.95608 49.95906 66.82103 66.82657 189.23102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.185677 -0.140730 -0.147260 0.298017 -0.057775 -0.509313 -0.379258 -0.742213 -0.204783 0.639674 -0.338155 0.437025 -0.080252 -0.416583 0.792056 -0.112298 -0.513711 -0.493080 -0.327541 -0.646755 -0.215531 -0.056818 0.329970 0.183948 0.201698 0.169382 0.142225 0.154703 0.163078 0.166641 0.178768 0.156517 0.120667 0.183610 0.165032 0.130407 0.166718 0.142156 0.140375 0.133710 -0.00000 -2.3372 2.3753 -1.0204 3.4851 -128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453 11.6857 -6.8954 -4.7903 -4.7028 -1.6207 6.9453 0.7268 28.8967 -1.2308 18.3110 21.8484 1.2894 -16.0686 6.7049 -21.9299 5.9274 -3770.1089 -2972.9259 -1520.6397 -46.4303 66.0777 19.4450 44.3418 0.8765 13.2373 -1124.8884 -871.8995 -756.0885 -11.3001 -43.6896 -15.3342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-11-18T00:00:00.000 0 Wavefunction methiozolin CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4092297 RMSD=4.629e-09 Dipole=0.4774532,-0.9813603,-0.8300726 Quadrupole=3.7782506,3.5568716,-7.3351222,-6.298873,-3.2945843,-2.5824629 PG=C01 [X(C17H17F2N1O2S1)] 0 2.6157189952 0.6185924233 -1.2962997224 0 -1.2799346838 -0.2195426714 -2.8333788494 0 -2.3530584461 -2.0473350093 1.373707104 0 -0.3788735897 2.3559354288 2.2017034728 0 -2.694588339 1.1778106068 -0.3486173357 0 0.7134681234 1.4858295392 2.0596277876 0 -1.0693554801 2.4565587608 0.9122618935 0 0.0325101602 2.106722508 -0.0897005161 0 -2.147659907 1.3583814218 0.9536116813 0 0.9514810304 1.3074347126 0.8053067278 0 -1.6566612014 3.847038774 0.7792401548 0 2.0000444644 0.4254376564 0.3337472969 0 2.6119927731 -0.6323018824 0.9801731112 0 -3.0756951427 -0.1642463579 -0.6551124937 0 -1.884218993 -1.0950820912 -0.7331661636 0 3.5781349448 -1.2719031151 0.1479567624 0 2.2933180525 -1.0829114619 2.3755680952 0 3.6941142738 -0.7150441581 -1.0947579 0 -1.0041114158 -1.0691372589 -1.8147317098 0 -1.5401446524 -1.9785162534 0.288600685 0 0.1365427076 -1.8487458531 -1.89803959 0 -0.4098814499 -2.7795824815 0.2667794829 0 0.4322155941 -2.7038815563 -0.8391151476 0 0.5498612703 2.9961853236 -0.4665460711 0 -0.34490436 1.5446648747 -0.9423463212 0 -2.934344903 1.6387770116 1.663646565 0 -1.6771957586 0.4414510731 1.3173104078 0 -0.8658471752 4.5993917148 0.7575834046 0 -2.2387757924 3.9096963915 -0.1432888454 0 -2.3186137985 4.059746078 1.6217538021 0 -3.5669885821 -0.1070448979 -1.6260841868 0 -3.79314955 -0.5413586384 0.0803962883 0 4.1632672128 -2.1234008177 0.4723218422 0 2.7434326269 -0.4179985643 3.1176444248 0 1.2167088737 -1.0598071088 2.5582555809 0 2.665519927 -2.0956234671 2.5467752095 0 4.3526389248 -1.0045030647 -1.899648511 0 0.7795743747 -1.7634350638 -2.7627991357 0 -0.20107963 -3.4295775801 1.1060095702 0 1.3324589858 -3.3036290722 -0.8724292128 Gaussian 16 18-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17F2NO2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6157,.6186,-1.2963;-1.2799,-.2195,-2.8334;-2.3531,-2.0473,1.3737;-.3789,2.3559,2.2017;-2.6946,1.1778,-.3486;.7135,1.4858,2.0596;-1.0694,2.4566,.9123;.0325,2.1067,-.0897;-2.1477,1.3584,.9536;.9515,1.3074,.8053;-1.6567,3.847,.7792;2,.4254,.3337;2.612,-.6323,.9802;-3.0757,-.1642,-.6551;-1.8842,-1.0951,-.7332;3.5781,-1.2719,.148;2.2933,-1.0829,2.3756;3.6941,-.715,-1.0948;-1.0041,-1.0691,-1.8147;-1.5401,-1.9785,.2886;.1365,-1.8487,-1.898;-.4099,-2.7796,.2668;.4322,-2.7039,-.8391;.5499,2.9962,-.4665;-.3449,1.5447,-.9423;-2.9343,1.6388,1.6636;-1.6772,.4415,1.3173;-.8658,4.5994,.7576;-2.2388,3.9097,-.1433;-2.3186,4.0597,1.6218;-3.567,-.107,-1.6261;-3.7931,-.5414,.0804;4.1633,-2.1234,.4723;2.7434,-.418,3.1176;1.2167,-1.0598,2.5583;2.6655,-2.0956,2.5468;4.3526,-1.0045,-1.8996;.7796,-1.7634,-2.7628;-.2011,-3.4296,1.106;1.3325,-3.3036,-.8724; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozo #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum methiozolin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 616 A 616 978 639 88 88 2252.4110460285 40 40 40 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 -0.0531658576 0.000000 4.270972 0.000000 6.238979 4.710838 0.000000 4.921582 5.726871 4.896098 0.000000 5.423116 3.182433 3.672139 3.640693 0.000000 3.953847 5.551888 4.728353 1.403738 4.184420 0.000000 4.672862 4.608220 4.705941 1.466134 2.422064 2.331786 0.000000 3.216113 3.829072 5.008861 2.341341 2.892574 2.338552 1.529844 0.000000 5.319696 4.193339 3.437670 2.383580 1.423916 3.070109 1.539625 2.530149 0.000000 2.767841 4.533311 4.743157 2.195250 3.826508 1.289107 2.327167 1.511425 3.103106 0.000000 5.743167 5.452525 5.965065 2.424775 3.078008 3.582208 1.515275 2.576249 2.542617 3.640422 0.000000 1.753116 4.604883 5.113279 3.588221 4.803256 2.399661 3.725768 2.622445 4.296285 1.449059 5.027655 0.000000 2.597514 5.464490 5.177733 4.400793 5.762117 3.042384 4.806038 3.911600 5.159246 2.559386 6.190822 1.382447 0.000000 5.780671 2.823589 2.860828 4.667500 1.428390 4.944727 3.653858 3.890749 2.401591 4.529549 4.490148 5.204681 5.936584 0.000000 4.848014 2.354277 2.359134 4.773787 2.443485 4.605299 3.998198 3.786747 2.988997 4.022460 5.173366 4.305553 4.833799 1.513989 0.000000 2.566339 5.796263 6.105965 5.747783 6.752388 4.412017 6.007059 4.903371 6.352338 3.739573 7.348821 2.325049 1.426571 6.793032 5.535788 0.000000 4.059762 6.375474 4.850016 4.358498 6.116475 3.032190 5.096733 4.621966 5.263474 3.159114 6.515751 2.555418 1.500576 6.233400 5.207321 2.578512 0.000000 1.726888 5.292399 6.666080 6.073451 6.704860 4.866030 6.064473 4.730735 6.528494 3.901628 7.277037 2.492228 2.341617 6.806393 5.602944 1.366705 3.760415 0.000000 4.027453 1.354818 3.597592 5.315430 3.171116 4.948595 4.457722 3.759841 3.855422 4.041910 5.596722 3.984303 4.591136 2.540670 1.394649 4.989012 5.332152 4.766243 0.000000 5.150542 3.592834 1.357579 4.878113 3.420700 4.496332 4.503386 4.393806 3.456328 4.156039 5.847341 4.279483 4.419368 2.557359 1.393862 5.168740 4.455668 5.559452 2.353361 0.000000 3.549108 2.352779 4.116051 5.895158 4.424484 5.207242 5.280874 4.350476 4.861601 4.234818 6.544110 3.691263 3.986439 3.834172 2.451207 4.045171 4.847876 3.819274 1.384132 2.758535 0.000000 4.810932 4.113609 2.353171 5.488027 4.610809 4.761298 5.316834 4.919224 4.540304 4.341316 6.762336 4.010534 3.775112 3.846613 2.451755 4.265148 3.825306 4.791543 2.758880 1.385525 2.418983 0.000000 4.001942 3.616695 3.617373 5.958707 5.008495 5.102499 5.652626 4.885007 5.135329 4.366282 7.063783 3.691386 3.514638 4.334633 2.822292 3.594674 4.052830 3.828944 2.384796 2.384974 1.392839 1.392071 0.000000 3.257178 4.392147 6.103325 2.896899 3.721135 2.947795 2.194122 1.095814 3.460617 2.151926 2.672953 3.058144 4.417160 4.813371 4.768050 5.269216 5.268423 4.904508 4.556236 5.448489 5.068862 5.900709 5.713441 0.000000 3.122208 2.750039 4.722208 3.247208 2.451145 3.183624 2.189966 1.088740 2.622839 2.188877 3.159983 2.894800 4.144696 3.234208 3.062925 4.950965 4.987277 4.630679 2.833297 3.918754 3.558142 4.490582 4.320268 1.770283 0.000000 6.372226 5.139422 3.742911 2.708183 2.078264 3.672429 2.170606 3.477848 1.096195 3.993267 2.700198 5.252525 6.032147 2.940666 3.784371 7.292583 5.936571 7.555511 4.812247 4.113314 5.854808 5.276936 6.037899 4.303484 3.674950 0.000000 5.029061 4.221724 2.579540 2.476498 2.086295 2.712386 2.143407 2.770542 1.092874 2.814608 3.447893 3.806540 4.434382 2.492613 2.570651 5.649909 4.382758 6.000544 3.541837 2.633110 4.344321 3.617286 4.358085 3.829960 2.845721 1.770300 0.000000 5.673315 6.024003 6.838887 2.712143 4.034252 3.726101 2.158026 2.781786 3.490791 3.760577 1.091738 5.080833 6.286138 5.437958 5.973813 7.388689 6.699759 7.243455 6.226407 6.628989 7.045254 7.409322 7.587636 2.464345 3.534473 3.723556 4.273178 0.000000 5.977200 5.020615 6.148216 3.372299 2.777251 4.409503 2.143208 2.900401 2.778615 4.224848 1.092631 5.507742 6.739575 4.190395 5.051878 7.795527 7.197961 7.582394 5.395081 5.945222 6.471549 6.946903 7.166434 2.952202 3.133467 2.984277 3.804924 1.781062 0.000000 6.686121 6.264134 6.112213 2.646111 3.511306 4.001287 2.152727 3.503022 2.788012 4.351474 1.092362 5.789470 6.836506 4.857922 5.683890 8.085184 6.948747 8.144382 6.312115 6.232489 7.302535 7.228806 7.705167 3.704093 4.098264 2.498394 3.687297 1.774412 1.773207 0.000000 6.233874 2.588596 3.773208 5.557185 2.010934 5.868904 4.387874 4.496402 3.288890 5.322498 5.006967 5.925904 6.726684 1.089691 2.145981 7.453651 7.163011 7.305860 2.744002 3.358053 4.101661 4.548925 4.832858 5.284224 3.684762 3.777626 3.540584 5.926937 4.482972 5.428539 0.000000 6.656904 3.861334 2.452444 4.954951 2.084810 5.323199 4.135041 4.655850 2.660668 5.143447 4.930618 5.878774 6.468672 1.094499 2.147675 7.407705 6.527341 7.580915 3.413033 2.680448 4.589766 4.060897 4.834844 5.628064 4.157871 2.827935 2.640669 5.954410 4.719958 5.071509 1.775346 0.000000 3.611295 6.646862 6.578813 6.609558 7.655202 5.239007 6.967777 5.939105 7.223728 4.711378 8.343375 3.345940 2.210824 7.583665 6.251618 1.082885 2.863857 2.158544 5.748381 5.708209 4.680658 4.624555 3.997195 6.336272 5.981605 8.120920 6.434553 8.400554 8.818355 9.031461 8.259894 8.121640 0.000000 4.535828 7.186205 5.627635 4.275799 6.643316 2.977367 5.259672 4.900039 5.635721 3.396339 6.558926 3.002348 2.152205 6.939765 6.058246 3.200770 1.093339 4.328552 6.228676 5.365421 5.830952 4.862911 5.120833 5.414317 5.465656 6.211408 4.849929 6.615965 7.361048 6.921864 7.900701 7.208814 3.452833 0.000000 4.430784 6.000750 3.888651 3.786860 5.362377 2.642375 4.505576 4.294288 4.443140 2.957534 5.958044 2.787114 2.149400 5.436221 4.522218 3.380955 1.092243 4.427291 4.904605 3.687221 4.652714 3.294584 3.854937 5.103448 4.634234 5.031295 3.488324 6.293329 6.628324 6.291690 6.426524 5.613133 3.763583 1.748062 0.000000 4.705175 6.930537 5.154081 5.404052 6.915882 4.107873 6.110916 5.616356 6.134739 4.189445 7.557821 3.419956 2.144392 6.851558 5.697300 2.695498 1.092443 4.027998 5.791598 4.775006 5.119868 3.888994 4.101448 6.283521 5.872676 6.788531 5.177597 7.777852 8.206852 7.974072 7.759598 7.086126 2.558784 1.773806 1.781039 0.000000 2.452623 5.763150 7.534503 7.106395 7.538674 5.926313 7.020243 5.623091 7.481858 4.922369 8.174692 3.545065 3.385521 7.578591 6.345651 2.205458 4.745991 1.079486 5.357813 6.360977 4.299793 5.525026 4.402538 5.702667 5.429696 8.531362 6.985593 8.105376 8.407194 9.085841 7.975009 8.395770 2.629456 5.301581 5.450690 4.879303 0.000000 3.346058 2.574910 5.196602 6.554197 5.152573 5.815315 5.893468 4.762529 5.667993 4.710751 7.068147 3.983630 4.318224 4.675773 3.414953 4.067683 5.399755 3.517958 2.135981 3.839062 1.081007 3.409649 2.169253 5.289568 3.939800 6.705346 5.248289 7.455607 6.939502 7.920386 4.788357 5.521507 4.695206 6.344017 5.385146 5.644353 3.753371 0.000000 5.485720 5.194905 2.571628 5.891037 5.437054 5.089893 5.952986 5.668766 5.170779 4.884476 7.427963 4.505827 3.969126 4.693331 3.415464 4.455995 3.652484 5.233030 3.840217 2.137015 3.411353 1.081850 2.170532 6.657873 5.381406 5.785319 4.148304 8.063973 7.718672 7.799994 5.461950 4.721934 4.599476 4.667594 3.120089 3.474569 5.970873 4.324973 0.000000 4.148523 4.492384 4.495158 6.664054 6.047710 5.649692 6.491040 5.619113 6.097540 4.921570 7.924323 3.975735 3.493613 5.416159 3.904368 3.195647 4.050225 3.511071 3.367558 3.369832 2.144476 2.146665 1.082241 6.361200 5.130730 7.004618 5.280020 8.363446 8.081920 8.588980 5.898367 5.899990 3.348846 5.122343 4.100943 3.863585 3.932257 2.500275 2.506357 0.000000 C17H17F2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2404,-1.0098,-1.6408;.7917,1.8976,-2.4116;1.4531,2.1826,2.2439;1.5463,-2.5737,1.0862;2.902,.3576,-.5942;.1856,-2.2565,1.2215;2.0805,-1.8618,-.0789;.8348,-1.6362,-.9378;2.6142,-.5306,.4809;-.2327,-1.7142,.1294;3.1672,-2.7067,-.7123;-1.5926,-1.2391,-.028;-2.5127,-.8798,.9391;2.668,1.7372,-.3076;1.1992,2.038,-.0971;-3.7361,-.4272,.3616;-2.2636,-.9284,2.4181;-3.7423,-.4421,-1.0051;.2998,2.0786,-1.1623;.6319,2.2173,1.1634;-1.0617,2.2784,-1.0132;-.7226,2.4148,1.378;-1.5697,2.4399,.2736;.6898,-2.4316,-1.6775;.8595,-.6826,-1.4625;3.5156,-.7147,1.077;1.8507,-.1167,1.1443;2.755,-3.6429,-1.0936;3.6255,-2.1532,-1.5354;3.9415,-2.9392,.0224;3.0366,2.2767,-1.1797;3.2406,2.0538,.5697;-4.5811,-.099,.9541;-2.3237,-1.9529,2.7951;-1.2589,-.5734,2.6578;-2.997,-.3193,2.9515;-4.5409,-.16,-1.6744;-1.6994,2.2831,-1.8861;-1.0907,2.5305,2.3887;-2.6345,2.5721,.4146; 0.3066647 0.2493389 0.1994569 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 634 634 634 638 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.40922974751 -1461.40922975 1 1.456718911409e+03 -7.938214654470e+03 2.767728633142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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 4.1895 295.94 0.1702 0.000 88 89 0.63617 88 90 0.28880 -1461.25526778 2 Singlet-A 4.3141 287.40 0.0684 0.000 88 89 -0.28057 88 90 0.64434 3 Singlet-A 4.7104 263.21 0.0024 0.000 88 91 0.70372 4 Singlet-A 4.8534 255.46 0.0321 0.000 87 89 0.67804 88 95 -0.11922 5 Singlet-A 5.1107 242.60 0.0026 0.000 83 91 0.10173 84 91 -0.11590 85 91 0.15555 86 89 0.45675 86 90 0.16143 87 90 -0.42191 88 95 -0.10699 6 Singlet-A 5.1351 241.45 0.0047 0.000 86 89 -0.14884 88 92 -0.39240 88 93 0.51620 88 97 0.11234 7 Singlet-A 5.1656 240.02 0.0215 0.000 85 91 -0.12471 86 89 0.45806 86 90 -0.11643 87 90 0.42266 88 93 0.17211 8 Singlet-A 5.2121 237.88 0.0074 0.000 82 89 -0.16485 83 89 -0.18142 85 89 0.63786 9 Singlet-A 5.2892 234.41 0.0124 0.000 83 89 -0.23223 84 89 -0.34075 85 89 -0.17143 88 92 0.41385 88 93 0.25059 88 95 -0.11937 10 Singlet-A 5.3385 232.24 0.0039 0.000 83 89 0.11351 84 89 0.38926 86 90 0.12941 88 92 0.37772 88 93 0.27767 88 95 0.25110 PT17760.600S 2022-11-18T15:39:06.000 -88.88784 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22282 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93695 -5.93322 -5.93005 -1.24594 -1.24490 -1.09854 -1.04978 -0.90516 -0.89280 -0.86809 -0.82299 -0.79942 -0.77890 -0.77403 -0.74511 -0.72875 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61862 -0.59091 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51513 -0.50899 -0.50670 -0.49465 -0.48810 -0.48371 -0.47953 -0.47282 -0.45838 -0.45441 -0.44408 -0.43523 -0.43091 -0.42501 -0.41424 -0.40922 -0.40680 -0.39990 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35397 -0.34805 -0.33379 -0.30058 -0.28444 -0.27805 -0.27400 -0.27165 -0.25820 -0.22387 -0.05823 -0.04274 -0.02731 -0.00695 -0.00387 -0.00004 0.00500 0.01240 0.01794 0.02092 0.02358 0.03045 0.03380 0.03615 0.04118 0.04661 0.04734 0.04998 0.05463 0.05698 0.06248 0.06390 0.07184 0.07412 0.07771 0.08027 0.08105 0.08567 0.08907 0.09399 0.09808 0.10106 0.10503 0.10835 0.11231 0.11429 0.11987 0.12145 0.12701 0.12864 0.13085 0.13547 0.13722 0.13930 0.14333 0.14519 0.14674 0.15344 0.15566 0.15684 0.16132 0.16389 0.16872 0.17162 0.17510 0.17768 0.17852 0.18166 0.18313 0.18602 0.18763 0.18935 0.19277 0.19355 0.19635 0.19717 0.19969 0.20342 0.20600 0.20836 0.21154 0.21456 0.21808 0.22237 0.22556 0.22730 0.22823 0.23478 0.23814 0.23919 0.24309 0.24407 0.24746 0.24854 0.25272 0.25624 0.26099 0.26173 0.26634 0.26833 0.27124 0.27143 0.27703 0.27986 0.28549 0.28748 0.28903 0.29170 0.29832 0.29986 0.30311 0.30524 0.31395 0.31727 0.31846 0.32163 0.32911 0.33168 0.33607 0.34298 0.34853 0.35478 0.36127 0.36462 0.36816 0.37002 0.37507 0.37968 0.38271 0.39043 0.39416 0.39508 0.39974 0.40814 0.41651 0.41737 0.42392 0.43040 0.43683 0.44067 0.44525 0.44744 0.45910 0.46724 0.47677 0.48159 0.48595 0.49218 0.51024 0.51419 0.52030 0.52924 0.53015 0.53893 0.54413 0.54875 0.55702 0.56420 0.57127 0.57266 0.58063 0.58453 0.59127 0.59460 0.60261 0.60400 0.61157 0.61448 0.61990 0.62097 0.62431 0.63358 0.64424 0.65202 0.65496 0.66343 0.66465 0.66798 0.67217 0.68038 0.68408 0.68951 0.69420 0.69755 0.69826 0.70166 0.70872 0.71090 0.71799 0.72553 0.72757 0.72916 0.73748 0.74113 0.74268 0.75256 0.75551 0.75764 0.76419 0.76811 0.77380 0.78016 0.78496 0.79449 0.79521 0.80770 0.81413 0.82358 0.82864 0.84034 0.84310 0.85817 0.86220 0.87598 0.87910 0.88422 0.89532 0.89780 0.91011 0.91788 0.92724 0.93348 0.94597 0.95350 0.95740 0.97260 0.97636 0.98283 0.99604 1.00112 1.00422 1.01389 1.02996 1.03309 1.04695 1.05005 1.05507 1.06054 1.07470 1.08176 1.08976 1.10150 1.10615 1.11462 1.13081 1.13896 1.15798 1.16524 1.17964 1.19619 1.20764 1.21665 1.22856 1.23390 1.24784 1.26829 1.27963 1.28540 1.30726 1.31492 1.33173 1.33865 1.35885 1.37243 1.37504 1.39611 1.41451 1.41775 1.42491 1.43819 1.44513 1.46081 1.47267 1.47431 1.48753 1.49053 1.49677 1.50264 1.50413 1.51307 1.51730 1.52173 1.52872 1.53776 1.54591 1.55150 1.55512 1.56098 1.56504 1.57190 1.58120 1.58327 1.59617 1.59678 1.61065 1.61681 1.62666 1.63804 1.64132 1.64645 1.65989 1.66188 1.67128 1.67880 1.69122 1.69826 1.70717 1.71078 1.71760 1.72174 1.73127 1.74242 1.75119 1.75423 1.76465 1.77272 1.78029 1.78681 1.79751 1.80457 1.80586 1.82291 1.83035 1.83816 1.84781 1.85344 1.86216 1.86694 1.87520 1.88747 1.88929 1.89956 1.91027 1.92123 1.92727 1.94206 1.94609 1.96043 1.96153 1.96962 1.98030 1.98776 2.00528 2.01067 2.01556 2.02317 2.03936 2.04277 2.06485 2.07465 2.07671 2.08684 2.10231 2.11396 2.13413 2.14537 2.15987 2.16430 2.17245 2.18798 2.19439 2.19586 2.21199 2.21897 2.23232 2.26267 2.26989 2.29555 2.30145 2.30842 2.31876 2.33934 2.34316 2.36952 2.39027 2.39321 2.41619 2.45618 2.45944 2.47144 2.48244 2.49091 2.49585 2.50899 2.51398 2.52080 2.53326 2.54239 2.55098 2.55763 2.56459 2.58683 2.60117 2.62399 2.63799 2.64527 2.65786 2.66804 2.67657 2.69371 2.70084 2.70830 2.72340 2.73936 2.75295 2.76347 2.77218 2.77555 2.78230 2.79211 2.79699 2.80616 2.81246 2.82043 2.82980 2.83268 2.84483 2.86152 2.86939 2.88794 2.89411 2.92219 2.93456 2.94592 2.95374 2.96735 2.97219 2.98911 2.99579 3.02233 3.03399 3.05000 3.06090 3.07872 3.08660 3.09598 3.11782 3.13101 3.14854 3.16120 3.17247 3.19070 3.20725 3.22023 3.23273 3.23608 3.30087 3.30424 3.30645 3.33606 3.35251 3.38520 3.39691 3.42493 3.47761 3.55107 3.55897 3.58143 3.59004 3.63699 3.65298 3.76672 3.78796 3.78882 3.79022 3.80428 3.80841 3.81568 3.82569 3.83199 3.84377 3.87651 3.89002 3.94284 3.96553 3.97058 3.98321 4.01895 4.02658 4.07226 4.09241 4.10702 4.11534 4.12595 4.12789 4.14946 4.29540 4.31964 4.33239 4.34625 4.39999 4.48263 4.76538 4.81011 4.87645 4.88975 5.14537 5.15887 5.39499 5.45995 5.68673 5.78643 6.36365 6.39031 6.48162 6.49383 6.70973 6.78786 8.04901 17.35049 17.49747 17.55205 23.54977 23.66305 23.77714 23.82525 23.85716 23.86822 23.88523 23.94109 23.94820 23.96723 23.97257 24.00782 24.06255 24.07267 24.09097 24.14458 24.17188 35.58579 49.95608 49.95906 66.82103 66.82657 189.23102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.185677 -0.140730 -0.147260 0.298017 -0.057775 -0.509313 -0.379258 -0.742213 -0.204783 0.639674 -0.338155 0.437025 -0.080252 -0.416583 0.792056 -0.112298 -0.513711 -0.493080 -0.327541 -0.646755 -0.215531 -0.056818 0.329970 0.183948 0.201698 0.169382 0.142225 0.154703 0.163078 0.166641 0.178768 0.156517 0.120667 0.183610 0.165032 0.130407 0.166718 0.142156 0.140375 0.133710 -0.00000 -2.3372 2.3753 -1.0204 3.4851 -128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453 11.6857 -6.8954 -4.7903 -4.7028 -1.6207 6.9453 0.7268 28.8967 -1.2308 18.3110 21.8484 1.2894 -16.0686 6.7049 -21.9299 5.9274 -3770.1089 -2972.9259 -1520.6397 -46.4303 66.0777 19.4450 44.3418 0.8765 13.2373 -1124.8884 -871.8995 -756.0885 -11.3001 -43.6896 -15.3342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-11-18T00:00:00.000 0 Electronic spectrum methiozolinCONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4092297 RMSD=4.815e-09 PG=C01 [X(C17H17F2N1O2S1)] 0 2.6157189952 0.6185924233 -1.2962997224 0 -1.2799346838 -0.2195426714 -2.8333788494 0 -2.3530584461 -2.0473350093 1.373707104 0 -0.3788735897 2.3559354288 2.2017034728 0 -2.694588339 1.1778106068 -0.3486173357 0 0.7134681234 1.4858295392 2.0596277876 0 -1.0693554801 2.4565587608 0.9122618935 0 0.0325101602 2.106722508 -0.0897005161 0 -2.147659907 1.3583814218 0.9536116813 0 0.9514810304 1.3074347126 0.8053067278 0 -1.6566612014 3.847038774 0.7792401548 0 2.0000444644 0.4254376564 0.3337472969 0 2.6119927731 -0.6323018824 0.9801731112 0 -3.0756951427 -0.1642463579 -0.6551124937 0 -1.884218993 -1.0950820912 -0.7331661636 0 3.5781349448 -1.2719031151 0.1479567624 0 2.2933180525 -1.0829114619 2.3755680952 0 3.6941142738 -0.7150441581 -1.0947579 0 -1.0041114158 -1.0691372589 -1.8147317098 0 -1.5401446524 -1.9785162534 0.288600685 0 0.1365427076 -1.8487458531 -1.89803959 0 -0.4098814499 -2.7795824815 0.2667794829 0 0.4322155941 -2.7038815563 -0.8391151476 0 0.5498612703 2.9961853236 -0.4665460711 0 -0.34490436 1.5446648747 -0.9423463212 0 -2.934344903 1.6387770116 1.663646565 0 -1.6771957586 0.4414510731 1.3173104078 0 -0.8658471752 4.5993917148 0.7575834046 0 -2.2387757924 3.9096963915 -0.1432888454 0 -2.3186137985 4.059746078 1.6217538021 0 -3.5669885821 -0.1070448979 -1.6260841868 0 -3.79314955 -0.5413586384 0.0803962883 0 4.1632672128 -2.1234008177 0.4723218422 0 2.7434326269 -0.4179985643 3.1176444248 0 1.2167088737 -1.0598071088 2.5582555809 0 2.665519927 -2.0956234671 2.5467752095 0 4.3526389248 -1.0045030647 -1.899648511 0 0.7795743747 -1.7634350638 -2.7627991357 0 -0.20107963 -3.4295775801 1.1060095702 0 1.3324589858 -3.3036290722 -0.8724292128 Gaussian 16 18-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17F2NO2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6157,.6186,-1.2963;-1.2799,-.2195,-2.8334;-2.3531,-2.0473,1.3737;-.3789,2.3559,2.2017;-2.6946,1.1778,-.3486;.7135,1.4858,2.0596;-1.0694,2.4566,.9123;.0325,2.1067,-.0897;-2.1477,1.3584,.9536;.9515,1.3074,.8053;-1.6567,3.847,.7792;2,.4254,.3337;2.612,-.6323,.9802;-3.0757,-.1642,-.6551;-1.8842,-1.0951,-.7332;3.5781,-1.2719,.148;2.2933,-1.0829,2.3756;3.6941,-.715,-1.0948;-1.0041,-1.0691,-1.8147;-1.5401,-1.9785,.2886;.1365,-1.8487,-1.898;-.4099,-2.7796,.2668;.4322,-2.7039,-.8391;.5499,2.9962,-.4665;-.3449,1.5447,-.9423;-2.9343,1.6388,1.6636;-1.6772,.4415,1.3173;-.8658,4.5994,.7576;-2.2388,3.9097,-.1433;-2.3186,4.0597,1.6218;-3.567,-.107,-1.6261;-3.7931,-.5414,.0804;4.1633,-2.1234,.4723;2.7434,-.418,3.1176;1.2167,-1.0598,2.5583;2.6655,-2.0956,2.5468;4.3526,-1.0045,-1.8996;.7796,-1.7634,-2.7628;-.2011,-3.4296,1.106;1.3325,-3.3036,-.8724; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozo #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point methiozolin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1196 A 1058 A 1058 1535 1196 88 88 2252.4110460285 40 40 40 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 -0.0531658576 0.000000 4.270972 0.000000 6.238979 4.710838 0.000000 4.921582 5.726871 4.896098 0.000000 5.423116 3.182433 3.672139 3.640693 0.000000 3.953847 5.551888 4.728353 1.403738 4.184420 0.000000 4.672862 4.608220 4.705941 1.466134 2.422064 2.331786 0.000000 3.216113 3.829072 5.008861 2.341341 2.892574 2.338552 1.529844 0.000000 5.319696 4.193339 3.437670 2.383580 1.423916 3.070109 1.539625 2.530149 0.000000 2.767841 4.533311 4.743157 2.195250 3.826508 1.289107 2.327167 1.511425 3.103106 0.000000 5.743167 5.452525 5.965065 2.424775 3.078008 3.582208 1.515275 2.576249 2.542617 3.640422 0.000000 1.753116 4.604883 5.113279 3.588221 4.803256 2.399661 3.725768 2.622445 4.296285 1.449059 5.027655 0.000000 2.597514 5.464490 5.177733 4.400793 5.762117 3.042384 4.806038 3.911600 5.159246 2.559386 6.190822 1.382447 0.000000 5.780671 2.823589 2.860828 4.667500 1.428390 4.944727 3.653858 3.890749 2.401591 4.529549 4.490148 5.204681 5.936584 0.000000 4.848014 2.354277 2.359134 4.773787 2.443485 4.605299 3.998198 3.786747 2.988997 4.022460 5.173366 4.305553 4.833799 1.513989 0.000000 2.566339 5.796263 6.105965 5.747783 6.752388 4.412017 6.007059 4.903371 6.352338 3.739573 7.348821 2.325049 1.426571 6.793032 5.535788 0.000000 4.059762 6.375474 4.850016 4.358498 6.116475 3.032190 5.096733 4.621966 5.263474 3.159114 6.515751 2.555418 1.500576 6.233400 5.207321 2.578512 0.000000 1.726888 5.292399 6.666080 6.073451 6.704860 4.866030 6.064473 4.730735 6.528494 3.901628 7.277037 2.492228 2.341617 6.806393 5.602944 1.366705 3.760415 0.000000 4.027453 1.354818 3.597592 5.315430 3.171116 4.948595 4.457722 3.759841 3.855422 4.041910 5.596722 3.984303 4.591136 2.540670 1.394649 4.989012 5.332152 4.766243 0.000000 5.150542 3.592834 1.357579 4.878113 3.420700 4.496332 4.503386 4.393806 3.456328 4.156039 5.847341 4.279483 4.419368 2.557359 1.393862 5.168740 4.455668 5.559452 2.353361 0.000000 3.549108 2.352779 4.116051 5.895158 4.424484 5.207242 5.280874 4.350476 4.861601 4.234818 6.544110 3.691263 3.986439 3.834172 2.451207 4.045171 4.847876 3.819274 1.384132 2.758535 0.000000 4.810932 4.113609 2.353171 5.488027 4.610809 4.761298 5.316834 4.919224 4.540304 4.341316 6.762336 4.010534 3.775112 3.846613 2.451755 4.265148 3.825306 4.791543 2.758880 1.385525 2.418983 0.000000 4.001942 3.616695 3.617373 5.958707 5.008495 5.102499 5.652626 4.885007 5.135329 4.366282 7.063783 3.691386 3.514638 4.334633 2.822292 3.594674 4.052830 3.828944 2.384796 2.384974 1.392839 1.392071 0.000000 3.257178 4.392147 6.103325 2.896899 3.721135 2.947795 2.194122 1.095814 3.460617 2.151926 2.672953 3.058144 4.417160 4.813371 4.768050 5.269216 5.268423 4.904508 4.556236 5.448489 5.068862 5.900709 5.713441 0.000000 3.122208 2.750039 4.722208 3.247208 2.451145 3.183624 2.189966 1.088740 2.622839 2.188877 3.159983 2.894800 4.144696 3.234208 3.062925 4.950965 4.987277 4.630679 2.833297 3.918754 3.558142 4.490582 4.320268 1.770283 0.000000 6.372226 5.139422 3.742911 2.708183 2.078264 3.672429 2.170606 3.477848 1.096195 3.993267 2.700198 5.252525 6.032147 2.940666 3.784371 7.292583 5.936571 7.555511 4.812247 4.113314 5.854808 5.276936 6.037899 4.303484 3.674950 0.000000 5.029061 4.221724 2.579540 2.476498 2.086295 2.712386 2.143407 2.770542 1.092874 2.814608 3.447893 3.806540 4.434382 2.492613 2.570651 5.649909 4.382758 6.000544 3.541837 2.633110 4.344321 3.617286 4.358085 3.829960 2.845721 1.770300 0.000000 5.673315 6.024003 6.838887 2.712143 4.034252 3.726101 2.158026 2.781786 3.490791 3.760577 1.091738 5.080833 6.286138 5.437958 5.973813 7.388689 6.699759 7.243455 6.226407 6.628989 7.045254 7.409322 7.587636 2.464345 3.534473 3.723556 4.273178 0.000000 5.977200 5.020615 6.148216 3.372299 2.777251 4.409503 2.143208 2.900401 2.778615 4.224848 1.092631 5.507742 6.739575 4.190395 5.051878 7.795527 7.197961 7.582394 5.395081 5.945222 6.471549 6.946903 7.166434 2.952202 3.133467 2.984277 3.804924 1.781062 0.000000 6.686121 6.264134 6.112213 2.646111 3.511306 4.001287 2.152727 3.503022 2.788012 4.351474 1.092362 5.789470 6.836506 4.857922 5.683890 8.085184 6.948747 8.144382 6.312115 6.232489 7.302535 7.228806 7.705167 3.704093 4.098264 2.498394 3.687297 1.774412 1.773207 0.000000 6.233874 2.588596 3.773208 5.557185 2.010934 5.868904 4.387874 4.496402 3.288890 5.322498 5.006967 5.925904 6.726684 1.089691 2.145981 7.453651 7.163011 7.305860 2.744002 3.358053 4.101661 4.548925 4.832858 5.284224 3.684762 3.777626 3.540584 5.926937 4.482972 5.428539 0.000000 6.656904 3.861334 2.452444 4.954951 2.084810 5.323199 4.135041 4.655850 2.660668 5.143447 4.930618 5.878774 6.468672 1.094499 2.147675 7.407705 6.527341 7.580915 3.413033 2.680448 4.589766 4.060897 4.834844 5.628064 4.157871 2.827935 2.640669 5.954410 4.719958 5.071509 1.775346 0.000000 3.611295 6.646862 6.578813 6.609558 7.655202 5.239007 6.967777 5.939105 7.223728 4.711378 8.343375 3.345940 2.210824 7.583665 6.251618 1.082885 2.863857 2.158544 5.748381 5.708209 4.680658 4.624555 3.997195 6.336272 5.981605 8.120920 6.434553 8.400554 8.818355 9.031461 8.259894 8.121640 0.000000 4.535828 7.186205 5.627635 4.275799 6.643316 2.977367 5.259672 4.900039 5.635721 3.396339 6.558926 3.002348 2.152205 6.939765 6.058246 3.200770 1.093339 4.328552 6.228676 5.365421 5.830952 4.862911 5.120833 5.414317 5.465656 6.211408 4.849929 6.615965 7.361048 6.921864 7.900701 7.208814 3.452833 0.000000 4.430784 6.000750 3.888651 3.786860 5.362377 2.642375 4.505576 4.294288 4.443140 2.957534 5.958044 2.787114 2.149400 5.436221 4.522218 3.380955 1.092243 4.427291 4.904605 3.687221 4.652714 3.294584 3.854937 5.103448 4.634234 5.031295 3.488324 6.293329 6.628324 6.291690 6.426524 5.613133 3.763583 1.748062 0.000000 4.705175 6.930537 5.154081 5.404052 6.915882 4.107873 6.110916 5.616356 6.134739 4.189445 7.557821 3.419956 2.144392 6.851558 5.697300 2.695498 1.092443 4.027998 5.791598 4.775006 5.119868 3.888994 4.101448 6.283521 5.872676 6.788531 5.177597 7.777852 8.206852 7.974072 7.759598 7.086126 2.558784 1.773806 1.781039 0.000000 2.452623 5.763150 7.534503 7.106395 7.538674 5.926313 7.020243 5.623091 7.481858 4.922369 8.174692 3.545065 3.385521 7.578591 6.345651 2.205458 4.745991 1.079486 5.357813 6.360977 4.299793 5.525026 4.402538 5.702667 5.429696 8.531362 6.985593 8.105376 8.407194 9.085841 7.975009 8.395770 2.629456 5.301581 5.450690 4.879303 0.000000 3.346058 2.574910 5.196602 6.554197 5.152573 5.815315 5.893468 4.762529 5.667993 4.710751 7.068147 3.983630 4.318224 4.675773 3.414953 4.067683 5.399755 3.517958 2.135981 3.839062 1.081007 3.409649 2.169253 5.289568 3.939800 6.705346 5.248289 7.455607 6.939502 7.920386 4.788357 5.521507 4.695206 6.344017 5.385146 5.644353 3.753371 0.000000 5.485720 5.194905 2.571628 5.891037 5.437054 5.089893 5.952986 5.668766 5.170779 4.884476 7.427963 4.505827 3.969126 4.693331 3.415464 4.455995 3.652484 5.233030 3.840217 2.137015 3.411353 1.081850 2.170532 6.657873 5.381406 5.785319 4.148304 8.063973 7.718672 7.799994 5.461950 4.721934 4.599476 4.667594 3.120089 3.474569 5.970873 4.324973 0.000000 4.148523 4.492384 4.495158 6.664054 6.047710 5.649692 6.491040 5.619113 6.097540 4.921570 7.924323 3.975735 3.493613 5.416159 3.904368 3.195647 4.050225 3.511071 3.367558 3.369832 2.144476 2.146665 1.082241 6.361200 5.130730 7.004618 5.280020 8.363446 8.081920 8.588980 5.898367 5.899990 3.348846 5.122343 4.100943 3.863585 3.932257 2.500275 2.506357 0.000000 C17H17F2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2404,-1.0098,-1.6408;.7917,1.8976,-2.4116;1.4531,2.1826,2.2439;1.5463,-2.5737,1.0862;2.902,.3576,-.5942;.1856,-2.2565,1.2215;2.0805,-1.8618,-.0789;.8348,-1.6362,-.9378;2.6142,-.5306,.4809;-.2327,-1.7142,.1294;3.1672,-2.7067,-.7123;-1.5926,-1.2391,-.028;-2.5127,-.8798,.9391;2.668,1.7372,-.3076;1.1992,2.038,-.0971;-3.7361,-.4272,.3616;-2.2636,-.9284,2.4181;-3.7423,-.4421,-1.0051;.2998,2.0786,-1.1623;.6319,2.2173,1.1634;-1.0617,2.2784,-1.0132;-.7226,2.4148,1.378;-1.5697,2.4399,.2736;.6898,-2.4316,-1.6775;.8595,-.6826,-1.4625;3.5156,-.7147,1.077;1.8507,-.1167,1.1443;2.755,-3.6429,-1.0936;3.6255,-2.1532,-1.5354;3.9415,-2.9392,.0224;3.0366,2.2767,-1.1797;3.2406,2.0538,.5697;-4.5811,-.099,.9541;-2.3237,-1.9529,2.7951;-1.2589,-.5734,2.6578;-2.997,-.3193,2.9515;-4.5409,-.16,-1.6744;-1.6994,2.2831,-1.8861;-1.0907,2.5305,2.3887;-2.6345,2.5721,.4146; 0.3066647 0.2493389 0.1994569 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= 1058 RedAO= T EigKep= 1.26D-06 NBF= 1058 NBsUse= 1054 1.00D-06 EigRej= 8.70D-07 NBFU= 1054 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= 1183 1179 1179 1179 1183 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.41370653520 -1461.48964825427 -0.075941719077 -1461.48950423448 0.000144019791 -1461.49015718068 -0.000652946193 -1461.49024594114 -0.000088760460 -1461.49025780768 -0.000011866540 -1461.49025926620 -0.000001458522 -1461.49025939225 -0.000000126047 -1461.49025940963 -0.000000017388 -1461.49025941114 -0.000000001509 -1461.49025941109 0.000000000053 -1461.49025941146 -0.000000000366 -1461.49025941 12 1.456328390997e+03 -7.938367022641e+03 2.768190492062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321739541 LenY= 11320307929 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. PT16202.700S 2022-11-18T16:12:53.000 -88.88555 -24.70615 -24.70512 -19.16288 -19.13968 -14.36084 -10.27936 -10.27834 -10.24017 -10.23900 -10.22382 -10.22040 -10.21367 -10.21016 -10.20609 -10.20350 -10.19617 -10.19508 -10.19409 -10.18655 -10.18626 -10.16888 -10.16723 -7.97018 -5.93280 -5.92938 -5.92693 -1.24230 -1.24142 -1.09396 -1.04672 -0.90105 -0.88913 -0.86433 -0.82049 -0.79627 -0.77614 -0.77087 -0.74214 -0.72601 -0.71109 -0.68417 -0.67567 -0.64502 -0.62888 -0.61606 -0.58852 -0.57500 -0.57042 -0.54700 -0.52606 -0.51697 -0.51317 -0.50638 -0.50462 -0.49323 -0.48634 -0.48223 -0.47836 -0.47088 -0.45692 -0.45267 -0.44224 -0.43350 -0.43005 -0.42309 -0.41212 -0.40827 -0.40559 -0.39868 -0.39481 -0.39133 -0.38576 -0.38163 -0.37774 -0.37113 -0.36203 -0.35982 -0.35166 -0.34681 -0.33329 -0.29963 -0.28344 -0.27702 -0.27299 -0.27001 -0.25665 -0.22320 -0.05775 -0.04142 -0.02573 -0.00799 -0.00526 -0.00083 0.00371 0.01095 0.01638 0.01964 0.02227 0.02894 0.03190 0.03471 0.03965 0.04457 0.04558 0.04909 0.05284 0.05555 0.06062 0.06257 0.06968 0.07242 0.07629 0.07861 0.07899 0.08324 0.08710 0.09174 0.09570 0.09904 0.10263 0.10682 0.11091 0.11279 0.11821 0.11978 0.12417 0.12560 0.12841 0.13297 0.13473 0.13663 0.14059 0.14264 0.14422 0.15003 0.15173 0.15345 0.15758 0.15982 0.16431 0.16753 0.16969 0.17310 0.17443 0.17754 0.17891 0.18213 0.18245 0.18457 0.18681 0.18935 0.19014 0.19091 0.19416 0.19861 0.19986 0.20108 0.20583 0.20772 0.21133 0.21421 0.21777 0.21907 0.22181 0.22630 0.22829 0.23274 0.23350 0.23514 0.23699 0.23970 0.24623 0.24761 0.24931 0.25085 0.25624 0.25751 0.26011 0.26304 0.26815 0.26997 0.27320 0.27703 0.27833 0.28117 0.28422 0.28658 0.28974 0.29264 0.29574 0.30111 0.30358 0.30617 0.30945 0.31214 0.31630 0.31835 0.32363 0.32686 0.33332 0.33679 0.33989 0.34696 0.34942 0.35640 0.35964 0.36181 0.36452 0.36571 0.36855 0.37139 0.37371 0.37729 0.37951 0.38563 0.39312 0.39562 0.39645 0.40018 0.40405 0.41158 0.41308 0.41758 0.42109 0.42353 0.42621 0.43168 0.43817 0.44301 0.44800 0.45339 0.45683 0.45974 0.46245 0.46477 0.46969 0.47149 0.47694 0.48183 0.48570 0.49133 0.49533 0.49765 0.50355 0.50405 0.50573 0.51084 0.51753 0.52030 0.52462 0.52493 0.52936 0.53195 0.53758 0.53805 0.54666 0.55080 0.55534 0.55879 0.56076 0.56145 0.56515 0.56903 0.57096 0.57581 0.57965 0.58367 0.58564 0.59027 0.59174 0.59579 0.59822 0.60150 0.60638 0.60976 0.61197 0.61831 0.61971 0.62603 0.62908 0.63399 0.63609 0.64296 0.64859 0.64993 0.65073 0.65408 0.65874 0.66991 0.67498 0.67601 0.68055 0.68359 0.68636 0.68986 0.69476 0.69788 0.70003 0.70406 0.71667 0.71823 0.72454 0.72781 0.73601 0.74073 0.74661 0.74833 0.75044 0.75640 0.76408 0.76462 0.76923 0.77019 0.77575 0.78334 0.78902 0.80061 0.80352 0.81110 0.81345 0.81462 0.82218 0.82559 0.83216 0.83806 0.84256 0.85056 0.85099 0.85705 0.85994 0.86334 0.86990 0.87373 0.87891 0.88546 0.88835 0.89654 0.90398 0.90937 0.91374 0.92356 0.93316 0.93486 0.93697 0.94403 0.94908 0.95850 0.96590 0.96870 0.97293 0.97718 0.98287 0.98691 0.99453 0.99609 1.00486 1.01543 1.01958 1.02245 1.02710 1.03769 1.04786 1.05143 1.05317 1.05943 1.06936 1.07455 1.08392 1.08732 1.09081 1.10152 1.10213 1.10447 1.11475 1.12316 1.12793 1.13499 1.13616 1.13863 1.14609 1.14890 1.15301 1.15483 1.15984 1.16386 1.17377 1.18040 1.18077 1.18727 1.19006 1.19699 1.19952 1.20478 1.20904 1.21501 1.21805 1.22493 1.22718 1.23017 1.23644 1.24298 1.24658 1.24991 1.25508 1.25824 1.26201 1.26536 1.27169 1.27650 1.28086 1.28674 1.29413 1.29514 1.30025 1.30280 1.30956 1.31660 1.31777 1.32351 1.32738 1.33662 1.34091 1.34812 1.35007 1.35303 1.35550 1.36015 1.36815 1.37230 1.37634 1.37725 1.38220 1.39205 1.39461 1.40092 1.40939 1.41542 1.42395 1.42655 1.42724 1.43424 1.43490 1.43956 1.44450 1.44927 1.45666 1.45994 1.46262 1.46695 1.47036 1.47523 1.48289 1.48842 1.49101 1.50018 1.50488 1.50999 1.51777 1.51871 1.52623 1.53130 1.53298 1.54464 1.54930 1.55210 1.56006 1.56352 1.56918 1.57306 1.57800 1.58251 1.58500 1.59209 1.60374 1.60797 1.60876 1.61597 1.61902 1.62742 1.63702 1.64156 1.65313 1.65941 1.66116 1.67070 1.67751 1.68633 1.69112 1.69950 1.70322 1.71315 1.71960 1.73203 1.73532 1.74366 1.75459 1.75497 1.75998 1.76353 1.76602 1.79112 1.79788 1.80806 1.81796 1.83117 1.83334 1.83859 1.85074 1.85690 1.85883 1.87801 1.88069 1.88779 1.89716 1.89888 1.91447 1.92274 1.92781 1.93247 1.94275 1.94348 1.95445 1.95819 1.96555 1.97678 1.98358 1.99532 1.99962 2.00804 2.01570 2.02095 2.03199 2.03737 2.04357 2.05676 2.06345 2.07815 2.07998 2.08712 2.09116 2.09715 2.10487 2.10964 2.11708 2.12901 2.13862 2.14708 2.15337 2.15991 2.16550 2.18000 2.18210 2.19225 2.20651 2.21363 2.21973 2.23101 2.23802 2.26347 2.26556 2.27490 2.27832 2.28847 2.30769 2.31176 2.31655 2.32308 2.34171 2.35086 2.36233 2.38134 2.39530 2.40609 2.41240 2.41549 2.41689 2.44055 2.45242 2.46308 2.46839 2.48234 2.48877 2.49960 2.51825 2.53647 2.55452 2.57145 2.57807 2.59074 2.59985 2.61733 2.61841 2.63231 2.66267 2.66716 2.69180 2.69934 2.71526 2.72422 2.74170 2.75555 2.76365 2.77634 2.78669 2.79788 2.80527 2.81724 2.82455 2.82834 2.84897 2.85132 2.86991 2.87174 2.87738 2.87894 2.88541 2.89003 2.90253 2.91189 2.91718 2.91806 2.93261 2.93543 2.94468 2.95539 2.96646 2.97418 2.97842 2.98210 2.98986 3.00353 3.00959 3.01619 3.01637 3.03038 3.03121 3.04254 3.04334 3.07240 3.07700 3.08417 3.09396 3.09705 3.10569 3.11682 3.12549 3.13888 3.14594 3.14771 3.15935 3.16533 3.17031 3.18484 3.18962 3.19699 3.20374 3.20579 3.21076 3.22470 3.23126 3.23508 3.24760 3.25402 3.25813 3.26346 3.26904 3.27605 3.28044 3.28288 3.29519 3.29725 3.30102 3.30652 3.31639 3.32456 3.32873 3.33579 3.33642 3.34712 3.35145 3.35482 3.36135 3.37685 3.39034 3.39283 3.39858 3.40734 3.41277 3.42244 3.43004 3.43405 3.44062 3.45403 3.45902 3.46726 3.47704 3.47778 3.48950 3.50457 3.50964 3.52173 3.52681 3.52997 3.53723 3.54829 3.55340 3.56350 3.56762 3.57513 3.58451 3.59547 3.61047 3.61494 3.62982 3.63553 3.64848 3.65802 3.66949 3.67630 3.69840 3.72098 3.72925 3.73121 3.73684 3.74584 3.75472 3.76997 3.77820 3.78884 3.79391 3.81143 3.82808 3.84150 3.85429 3.87118 3.87793 3.89012 3.90481 3.90645 3.91565 3.92102 3.93405 3.95265 3.96062 3.97729 3.99519 4.00058 4.01834 4.04619 4.04752 4.06596 4.08339 4.09981 4.11946 4.12211 4.13778 4.17740 4.18748 4.19313 4.21642 4.22074 4.22305 4.24062 4.25237 4.25821 4.26333 4.27288 4.27948 4.28458 4.29296 4.30628 4.31670 4.32675 4.33445 4.33890 4.34788 4.35171 4.35922 4.36220 4.37194 4.37376 4.38557 4.39890 4.40870 4.41724 4.42406 4.43025 4.43974 4.44256 4.45317 4.45683 4.46410 4.46719 4.47966 4.48107 4.49243 4.49907 4.50552 4.51096 4.53441 4.53574 4.54530 4.56981 4.58512 4.59645 4.61042 4.61962 4.62489 4.63194 4.63934 4.64695 4.65188 4.67838 4.68724 4.70466 4.70886 4.71909 4.73749 4.73779 4.74772 4.75311 4.77086 4.78506 4.79112 4.79967 4.80407 4.81387 4.83080 4.83757 4.84317 4.85617 4.85902 4.86639 4.87904 4.88591 4.89483 4.94908 4.97277 4.99184 5.00572 5.01598 5.04805 5.07178 5.10424 5.11118 5.18204 5.19904 5.23877 5.26176 5.27891 5.31170 5.32221 5.37825 5.38911 5.39667 5.41303 5.44568 5.48718 5.51415 5.51946 5.53897 5.59622 5.60188 5.61678 5.65633 5.66846 5.69372 5.72281 5.74843 5.76356 5.77278 5.77866 5.81897 5.82335 5.83996 5.84173 5.85555 5.87289 5.88542 5.90343 5.92249 5.92971 5.94349 5.95283 6.03444 6.06618 6.12015 6.12944 6.16556 6.23806 6.31917 6.39609 6.48192 6.49389 6.52198 6.58444 6.62369 6.63474 6.65522 6.65932 6.67768 6.73286 6.74803 6.75539 6.76844 6.87444 6.90146 6.91120 6.93497 6.94696 6.96486 6.98843 7.10516 7.13733 7.14744 7.16747 7.18162 7.18629 7.22933 7.23708 7.25815 7.26398 7.27495 7.27766 7.29084 7.29801 7.30005 7.30521 7.31947 7.32810 7.34039 7.34374 7.37288 7.39261 7.40092 7.41765 7.43299 7.46163 7.47271 7.48367 7.49372 7.49900 7.51458 7.52203 7.54246 7.55656 7.56397 7.57561 7.57964 7.60457 7.62411 7.62866 7.64075 7.65921 7.67319 7.69468 7.70278 7.74024 7.74188 7.75751 7.77062 7.77317 7.80984 7.82691 7.83760 7.84757 7.88331 7.91597 7.96262 7.97475 7.98495 8.01834 8.03875 8.07189 8.08741 8.09843 8.11545 8.12578 8.12841 8.17076 8.19442 8.21651 8.25500 8.29255 8.33010 8.33694 8.34216 8.37809 8.41677 8.43275 8.45031 8.48699 8.53241 8.56069 8.62373 8.71336 8.75153 8.78003 8.88051 8.96290 9.00449 9.35532 10.36712 10.56374 10.59579 11.04849 11.26043 14.46719 14.49019 14.50966 14.53272 14.57305 14.63391 14.92940 14.96535 15.09829 15.15479 17.50957 17.98365 18.01864 19.35168 19.35827 19.36867 19.38531 19.40567 19.41394 19.49256 19.49806 19.74384 19.76563 24.08800 24.12502 24.31582 24.42148 24.44695 24.45390 24.52064 24.56835 24.77643 24.95699 25.00698 25.12937 25.38144 25.42865 25.44941 25.55674 25.79625 36.28430 50.29666 50.35079 67.04063 67.05101 189.68198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.353571 -0.517859 -0.529252 -0.507846 -0.657146 -0.692786 0.255277 -0.465999 0.099326 0.445130 -0.218028 1.214903 0.028750 0.030303 1.076161 -0.397930 -0.271802 -0.561108 -0.025112 -0.124508 -0.383590 -0.472318 0.414108 0.144870 0.217804 0.129778 0.163844 0.152332 0.155168 0.148965 0.152954 0.149615 0.138437 0.170214 0.174396 0.131724 0.162444 0.153408 0.154672 0.114273 -0.00000 -2.1745 2.2604 -0.9899 3.2890 -128.7995 -146.8779 -144.6352 -4.5084 -1.6509 6.6344 11.3047 -6.7736 -4.5310 -4.5084 -1.6509 6.6344 1.9715 27.7127 -1.5119 18.4750 20.9388 1.2506 -14.0597 7.0464 -20.8223 5.7559 -3769.0652 -2961.1201 -1513.4582 -43.1095 64.5435 20.4952 41.6481 2.3422 12.0246 -1122.7046 -871.2067 -751.7989 -11.7881 -40.7583 -13.6028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-11-18T00:00:00.000 0 Single Point methiozolin CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4902594 RMSD=8.942e-09 Dipole=0.4372131,-0.9229127,-0.7946539 Quadrupole=3.6527782,3.3600876,-7.0128658,-6.1344911,-3.1218639,-2.5418939 PG=C01 [X(C17H17F2N1O2S1)] 0 2.6157189952 0.6185924233 -1.2962997224 0 -1.2799346838 -0.2195426714 -2.8333788494 0 -2.3530584461 -2.0473350093 1.373707104 0 -0.3788735897 2.3559354288 2.2017034728 0 -2.694588339 1.1778106068 -0.3486173357 0 0.7134681234 1.4858295392 2.0596277876 0 -1.0693554801 2.4565587608 0.9122618935 0 0.0325101602 2.106722508 -0.0897005161 0 -2.147659907 1.3583814218 0.9536116813 0 0.9514810304 1.3074347126 0.8053067278 0 -1.6566612014 3.847038774 0.7792401548 0 2.0000444644 0.4254376564 0.3337472969 0 2.6119927731 -0.6323018824 0.9801731112 0 -3.0756951427 -0.1642463579 -0.6551124937 0 -1.884218993 -1.0950820912 -0.7331661636 0 3.5781349448 -1.2719031151 0.1479567624 0 2.2933180525 -1.0829114619 2.3755680952 0 3.6941142738 -0.7150441581 -1.0947579 0 -1.0041114158 -1.0691372589 -1.8147317098 0 -1.5401446524 -1.9785162534 0.288600685 0 0.1365427076 -1.8487458531 -1.89803959 0 -0.4098814499 -2.7795824815 0.2667794829 0 0.4322155941 -2.7038815563 -0.8391151476 0 0.5498612703 2.9961853236 -0.4665460711 0 -0.34490436 1.5446648747 -0.9423463212 0 -2.934344903 1.6387770116 1.663646565 0 -1.6771957586 0.4414510731 1.3173104078 0 -0.8658471752 4.5993917148 0.7575834046 0 -2.2387757924 3.9096963915 -0.1432888454 0 -2.3186137985 4.059746078 1.6217538021 0 -3.5669885821 -0.1070448979 -1.6260841868 0 -3.79314955 -0.5413586384 0.0803962883 0 4.1632672128 -2.1234008177 0.4723218422 0 2.7434326269 -0.4179985643 3.1176444248 0 1.2167088737 -1.0598071088 2.5582555809 0 2.665519927 -2.0956234671 2.5467752095 0 4.3526389248 -1.0045030647 -1.899648511 0 0.7795743747 -1.7634350638 -2.7627991357 0 -0.20107963 -3.4295775801 1.1060095702 0 1.3324589858 -3.3036290722 -0.8724292128