Gaussian 16 GINC-DEPAZ10 APULGAR Optimization pyrimisulfan CONF55 octanol EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 109 109 738 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C16H19F2N3O6S)] C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 400.24950639999975 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6118,-.341,-2.1298;-1.4847,-2.8992,-1.6795;-2.6028,-2.288,-3.4475;1.3442,3.2774,-.3359;-2.937,-1.7322,.7912;-.5557,-.4145,-3.1244;-2.6985,.6115,-2.2546;4.9037,1.312,2.0558;2.6365,-2.3699,.3687;-.9424,-.2097,-.6517;2.9495,1.6044,.8963;1.7874,-.2634,.066;-.3876,1.8227,.5341;-1.2937,.78,.3064;.8855,1.963,-.2954;-2.4594,.6673,1.0692;-.6546,2.7494,1.5337;-2.7037,1.6219,2.05;-3.4714,-.4385,.8885;-1.8131,2.6551,2.2852;1.9525,1.0342,.2573;-2.3768,-2.0135,-2.1513;3.8847,.7982,1.3937;2.7312,-1.0665,.5484;3.8322,-.5784,1.2382;-2.1689,-2.1268,1.9011;4.9617,2.7226,2.2497;1.4955,-2.8912,-.3094;.673,1.6464,-1.3228;.0386,3.5578,1.7221;.0388,-.5194,-.6008;-3.6004,1.5387,2.6523;-4.0519,-.2754,-.0236;-4.1847,-.3823,1.7213;-2.0169,3.3805,3.0619;-3.3069,-2.0543,-1.5888;2.0798,3.3534,.2909;4.5981,-1.2316,1.6318;-1.9177,-3.179,1.7692;-1.2365,-1.5602,1.9973;-2.7243,-2.0222,2.8412;4.0976,3.0899,2.8041;5.0378,3.2581,1.303;5.8614,2.9008,2.8332;.5832,-2.7131,.2609;1.6619,-3.9628,-.3849;1.3961,-2.4748,-1.3123; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880223/Gau-11456.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880223/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pyrimisulfan CONF55 octanol 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 32 19 19 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4526 1.4505 1.628 1.8393 1.3427 1.3441 1.3928 0.9694 1.4031 1.4063 1.3193 1.4251 1.3192 1.4259 1.4215 1.0302 1.3143 1.3312 1.322 1.3298 1.4 1.5259 1.389 1.3977 1.5187 1.0959 1.3903 1.5099 1.3841 1.0814 1.3842 1.0833 1.0934 1.098 1.0822 1.0878 1.3863 1.3879 1.0809 1.0897 1.0952 1.0968 1.0904 1.0904 1.087 1.0905 1.0871 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.2651 109.0772 104.3842 109.4628 106.5329 104.7728 107.765 114.3292 119.0279 118.9083 124.5079 114.3455 114.2896 116.8642 116.8512 121.3317 119.3062 119.362 117.9191 121.1829 120.7356 112.1721 110.8716 108.01 109.3951 108.7449 107.5047 118.4402 123.5565 118.0032 120.4125 120.0515 119.5323 121.2836 119.0075 119.6971 115.3607 106.3765 110.3208 110.2681 107.8883 106.2675 119.813 120.1052 120.0783 126.2204 116.3977 117.3776 108.6234 105.4815 112.5616 108.4189 111.2007 110.3197 119.6229 118.1797 122.1971 119.759 118.1747 122.0655 115.7877 122.1683 122.0437 107.5325 112.8976 111.9069 108.2956 108.2125 107.8471 111.7372 111.7651 105.6066 109.3515 109.1321 109.1357 111.1646 105.7187 111.7585 108.984 110.0201 109.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 38 129.0988 -20.1025 -5.7028 -154.9042 -119.6139 91.1847 67.2417 -48.8183 -169.1676 -163.336 80.604 -39.7454 -47.3774 -163.4374 76.2133 101.3481 -21.2789 -138.8247 58.3954 -178.9985 -64.153 172.9515 -67.6548 54.2451 1.4506 -178.7384 60.0551 -62.8535 178.5912 -1.8317 178.4869 -64.8426 177.0355 58.511 -106.6503 77.9485 42.5661 -132.8351 0.2779 179.494 -179.3879 0.809 -1.1216 179.6692 -178.7722 0.8965 4.902 -179.6752 -175.2227 0.2001 154.6907 -81.8501 35.293 -25.1846 98.2747 -144.5822 -0.8948 179.8026 178.983 -0.3197 175.8813 -4.029 0.6092 -179.3012 16.243 -164.4692 -107.9812 71.3066 134.0969 -46.6153 -0.7494 -179.4952 179.166 0.4202 46.545 -73.9622 170.3815 -133.3657 106.127 -9.5293 0.7653 -179.9158 -179.9284 -0.6095 0.0715 -179.2475 178.8089 -0.5102 179.2368 -0.5708 -0.9573 179.2351 179.7408 -0.4513 0.0671 179.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 766 A 738 A 1174 766 3197.3903765064 47 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= 738 RedAO= T EigKep= 1.90D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 8.60D-07 NBFU= 734 Berny optimization. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00229 0.00641 0.00895 0.01144 0.01201 0.01386 0.01474 0.01503 0.01585 0.01682 0.01979 0.02116 0.02189 0.02243 0.02256 0.02264 0.02280 0.02297 0.02326 0.02347 0.02494 0.02522 0.02620 0.02658 0.02820 0.02913 0.03064 0.03490 0.05110 0.05938 0.06098 0.06796 0.07324 0.07625 0.08309 0.08518 0.09368 0.09862 0.10140 0.10187 0.10313 0.10640 0.10780 0.10850 0.12206 0.12616 0.14237 0.14491 0.15561 0.15810 0.15993 0.15998 0.15999 0.16000 0.16002 0.16005 0.16006 0.16016 0.16022 0.16048 0.16138 0.16198 0.16454 0.18205 0.19263 0.20879 0.21233 0.22133 0.22576 0.23041 0.23479 0.23660 0.23763 0.23940 0.24645 0.24757 0.24945 0.24998 0.25060 0.25132 0.25565 0.25896 0.27471 0.28768 0.29883 0.31624 0.33352 0.33767 0.33999 0.34130 0.34200 0.34401 0.34633 0.34756 0.34769 0.34787 0.34846 0.34952 0.35137 0.35163 0.35593 0.35736 0.35865 0.35882 0.35984 0.37319 0.41780 0.41941 0.42442 0.42858 0.43600 0.44517 0.45043 0.45205 0.45756 0.46475 0.46689 0.47450 0.47732 0.48289 0.51479 0.53410 0.53956 0.55530 0.55968 0.59191 0.59592 0.61563 0.62277 0.62937 0.70773 0.90725 0.95021 0.96430 -1.52449098e-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 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.77022 2.76588 3.09947 3.53845 2.55995 2.56276 2.67465 1.83732 2.69662 2.69226 2.52556 2.73274 2.52432 2.73586 2.71151 1.95281 2.50323 2.53683 2.51891 2.53281 2.65718 2.89804 2.63438 2.65282 2.88908 2.06718 2.63932 2.86619 2.62835 2.04576 2.62914 2.04982 2.06575 2.07279 2.04889 2.05527 2.62778 2.63167 2.04183 2.06127 2.07109 2.07487 2.06222 2.06213 2.05672 2.06146 2.05639 2.06096 2.11187 1.91311 1.83913 1.91564 1.85247 1.80409 1.86591 1.99678 2.06956 2.06781 2.17771 1.98405 1.99441 2.03400 2.03462 2.11492 2.07958 2.08868 2.05824 2.11100 2.11152 1.95182 1.92942 1.87868 1.92813 1.89715 1.87608 2.06532 2.14931 2.06854 2.10202 2.08004 2.10087 2.11516 2.07607 2.09183 2.01184 1.84016 1.91237 1.92242 1.89539 1.87707 2.09260 2.09484 2.09572 2.20528 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0.00003 -0.00012 0.00008 -0.00006 -0.00008 -0.00007 -0.00011 -0.00008 -0.00007 -0.00011 -0.00010 -0.00009 -0.00013 -0.00045 -0.00042 -0.00046 0.00002 0.00000 0.00004 0.00011 0.00011 0.00011 0.00015 0.00017 -0.00018 -0.00017 -0.00017 -0.00007 -0.00012 0.00001 -0.00004 -0.00007 -0.00006 -0.00008 0.00008 0.00006 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00006 -0.00004 -0.00007 -0.00007 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00011 -0.00003 0.00009 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00011 0.00006 0.00010 0.00004 0.00018 0.00022 0.00016 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00002 2.77020 2.76587 3.09946 3.53840 2.56002 2.56277 2.67463 1.83731 2.69662 2.69224 2.52556 2.73271 2.52431 2.73583 2.71150 1.95281 2.50322 2.53685 2.51891 2.53282 2.65717 2.89806 2.63438 2.65280 2.88907 2.06717 2.63931 2.86617 2.62834 2.04576 2.62914 2.04981 2.06574 2.07278 2.04889 2.05526 2.62777 2.63165 2.04182 2.06126 2.07109 2.07487 2.06222 2.06214 2.05672 2.06147 2.05638 2.06096 2.11186 1.91311 1.83918 1.91564 1.85243 1.80409 1.86594 1.99679 2.06957 2.06779 2.17775 1.98407 1.99442 2.03398 2.03461 2.11495 2.07959 2.08864 2.05823 2.11103 2.11151 1.95184 1.92943 1.87867 1.92809 1.89714 1.87611 2.06532 2.14929 2.06855 2.10202 2.08004 2.10088 2.11517 2.07606 2.09183 2.01177 1.84016 1.91238 1.92245 1.89540 1.87710 2.09258 2.09486 2.09572 2.20530 2.03350 2.04424 1.88979 1.86849 1.93556 1.89001 1.93476 1.94288 2.08726 2.05979 2.13613 2.08905 2.06093 2.13320 2.02314 2.13113 2.12891 1.86291 1.94989 1.93947 1.90554 1.90556 1.89965 1.93138 1.93069 1.82984 1.92183 1.92401 1.92440 1.92694 1.83124 1.93132 1.92141 1.92855 1.92227 2.22092 -0.36771 -0.13792 -2.72655 -2.10813 1.58643 1.05785 -0.97639 -3.09898 -2.96569 1.28325 -0.83934 -0.94989 -2.98413 1.17646 1.87145 -0.28474 -2.32909 1.01761 -3.14157 -1.12612 3.04000 -1.16137 0.96401 -0.01183 3.13041 1.07372 -1.06104 -3.13530 -0.01651 3.12775 -1.10714 3.10643 1.03355 -1.87599 1.33963 0.70979 -2.35778 0.00157 3.12408 3.14136 -0.00091 0.00014 -3.12226 -3.14138 -0.00257 0.08449 -3.13115 -3.05878 0.00877 2.71679 -1.40945 0.64508 -0.42313 1.73382 -2.49484 -0.01968 -3.13727 3.12027 0.00268 3.07184 -0.07673 0.00654 3.14116 0.22699 -2.93188 -1.94287 1.18145 2.27291 -0.88596 -0.01133 -3.13575 3.13691 0.01250 0.83740 -1.24161 2.99014 -2.31119 1.89300 -0.15845 0.01514 -3.13441 3.13244 -0.01711 0.00067 -3.13296 3.12493 -0.00870 3.13966 -0.00329 -0.00127 3.13897 -3.14125 0.00170 0.00308 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.000682 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.185562e-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 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4659 1.4636 1.6402 1.8725 1.3547 1.3562 1.4154 0.9723 1.427 1.4247 1.3365 1.4461 1.3358 1.4478 1.4349 1.0334 1.3246 1.3424 1.333 1.3403 1.4061 1.5336 1.3941 1.4038 1.5288 1.0939 1.3967 1.5167 1.3909 1.0826 1.3913 1.0847 1.0931 1.0969 1.0842 1.0876 1.3906 1.3926 1.0805 1.0908 1.096 1.098 1.0913 1.0912 1.0884 1.0909 1.0882 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.001 109.613 105.3743 109.758 106.139 103.3669 106.9089 114.4072 118.5768 118.4766 124.7736 113.6778 114.2712 116.5398 116.5753 121.1761 119.1512 119.6727 117.9285 120.9514 120.9813 111.8312 110.5477 107.6407 110.4735 108.6986 107.4914 118.3339 123.1464 118.5184 120.4368 119.1776 120.3712 121.1896 118.9499 119.8532 115.2698 105.4336 109.5709 110.1466 108.5976 107.548 119.8969 120.0258 120.0758 126.3534 116.5106 117.1276 108.2769 107.0543 110.9009 108.2912 110.8543 111.3175 119.5916 118.0178 122.3906 119.6948 118.0817 122.2233 115.9173 122.105 121.9777 106.7374 111.7199 111.123 109.1792 109.1807 108.8427 110.6593 110.62 104.8418 110.1136 110.2379 110.2601 110.4055 104.9217 110.6558 110.0863 110.502 110.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 127.2478 -21.0614 -7.9037 -156.2129 -120.7919 90.8989 60.615 -55.9389 -177.5525 -169.9168 73.5294 -48.0843 -54.4188 -170.9727 67.4136 107.2522 -16.2904 -133.4209 58.3034 -179.9986 -64.524 174.1727 -66.5479 55.2274 -0.6866 179.3499 61.53 -60.7833 -179.6297 -0.9424 179.2136 -63.4351 177.9871 59.2216 -107.4824 76.76 40.6633 -135.0942 0.0923 178.9991 179.9848 -0.0534 0.0077 -178.8932 -179.987 -0.1497 4.8402 -179.4035 -175.2561 0.5002 155.6637 -80.7519 36.9628 -24.2396 99.3449 -142.9404 -1.126 -179.7503 178.7792 0.1549 176.0042 -4.4024 0.3765 179.9699 13.0055 -167.9838 -111.3179 67.6929 130.2281 -50.7611 -0.6496 -179.6653 179.7379 0.7221 47.9756 -71.1447 171.3199 -132.4318 108.448 -9.0875 0.8671 -179.5876 179.4749 -0.9798 0.0381 -179.507 179.0451 -0.5 179.8886 -0.1871 -0.0738 179.8506 -179.9803 0.0953 0.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0633393194 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6118,-.341,-2.1298;-1.4847,-2.8991,-1.6795;-2.6028,-2.288,-3.4475;1.3443,3.2774,-.3359;-2.937,-1.7322,.7912;-.5557,-.4145,-3.1244;-2.6985,.6115,-2.2547;4.9037,1.312,2.0558;2.6365,-2.37,.3687;-.9424,-.2097,-.6517;2.9495,1.6044,.8963;1.7874,-.2634,.066;-.3876,1.8227,.5341;-1.2937,.78,.3064;.8855,1.963,-.2954;-2.4594,.6673,1.0692;-.6547,2.7494,1.5337;-2.7037,1.6219,2.05;-3.4714,-.4385,.8885;-1.8131,2.6551,2.2852;1.9525,1.0342,.2573;-2.3768,-2.0135,-2.1513;3.8847,.7982,1.3937;2.7312,-1.0665,.5484;3.8322,-.5784,1.2382;-2.1689,-2.1268,1.9011;4.9617,2.7226,2.2497;1.4955,-2.8912,-.3094;.673,1.6464,-1.3228;.0386,3.5578,1.7221;.0388,-.5194,-.6008;-3.6003,1.5387,2.6523;-4.0519,-.2754,-.0236;-4.1847,-.3823,1.7213;-2.0169,3.3805,3.0619;-3.3069,-2.0543,-1.5888;2.0798,3.3534,.2909;4.5981,-1.2316,1.6318;-1.9177,-3.179,1.7692;-1.2365,-1.5602,1.9973;-2.7243,-2.0222,2.8412;4.0976,3.0899,2.8041;5.0378,3.2581,1.303;5.8614,2.9008,2.8332;.5832,-2.7131,.2609;1.6619,-3.9628,-.3849;1.3961,-2.4748,-1.3123; 0.000000 2.600569 0.000000 2.551311 2.179408 0.000000 5.004929 6.925134 7.499016 0.000000 3.496249 3.094338 4.288017 6.685449 0.000000 1.452553 3.020694 2.793798 5.001536 4.768519 0.000000 1.450469 3.758856 3.136787 5.208854 3.850567 2.529963 0.000000 7.918530 8.514475 9.979663 4.717281 8.505412 7.721391 8.767179 0.000000 5.329812 4.632353 6.482311 5.835998 5.625703 5.120137 6.650785 4.641440 0.000000 1.627960 2.929770 3.859161 4.181894 2.894504 2.511160 2.515484 6.619864 4.303067 0.000000 5.809225 6.824791 8.052787 2.625631 6.767122 5.703340 6.543203 2.291058 4.021421 4.564400 0.000000 4.047495 4.549749 5.976458 3.590966 5.000268 3.961300 5.125820 4.018971 2.291334 2.823075 2.351247 0.000000 3.643768 5.329099 6.136668 2.423276 4.382108 4.291619 3.818956 5.529355 5.172099 2.417547 3.363713 3.049792 0.000000 2.700584 4.185252 5.021811 3.688899 3.040850 3.706997 2.925882 6.461460 5.037089 1.421547 4.362524 3.261789 1.400012 0.000000 3.861326 5.583301 6.338365 1.392784 5.426403 3.966425 4.302298 4.700848 4.720307 2.861549 2.410139 2.429143 1.525888 2.551479 0.000000 3.459648 4.607041 5.399584 4.822299 2.462320 4.730845 3.332928 7.456773 5.973551 2.455972 5.492123 4.461771 2.431804 1.397682 3.837813 0.000000 4.887591 6.551281 7.347356 2.787489 5.083783 5.631889 4.806201 5.764882 6.196482 3.689838 3.834957 4.146608 1.389004 2.406878 2.517166 2.794241 0.000000 4.745177 5.986216 6.746899 4.981918 3.590122 5.961182 4.421671 7.613702 6.875982 3.708918 5.769713 5.259299 2.775406 2.395260 4.301102 1.390290 2.395079 0.000000 3.546549 4.073815 4.793339 6.204651 1.403063 4.960381 3.402853 8.635298 6.426999 2.969885 6.738003 5.325556 3.840404 2.562464 5.113793 1.509871 4.302679 2.486727 0.000000 5.339438 6.831938 7.610626 4.150485 4.768974 6.345629 5.056688 6.853604 6.980147 4.194052 5.070987 5.138617 2.406512 2.775111 3.797459 2.418134 1.384050 1.384161 3.777685 0.000000 4.504862 5.571036 6.746396 2.398667 5.643107 4.452625 5.302832 3.467172 3.474022 3.279316 1.314290 1.321995 2.484753 3.256426 1.518726 4.500890 3.371636 5.023835 5.655562 4.573699 0.000000 1.839255 1.342690 1.344088 6.718286 3.008534 2.611542 2.646703 9.042305 5.622274 2.749563 7.123610 5.031864 5.087731 3.875222 5.467996 4.191135 6.263428 5.565475 3.594350 6.464983 5.816574 0.000000 6.627562 7.207265 8.663141 3.948666 7.300779 6.449891 7.528863 1.319326 3.556099 5.338589 1.331201 2.699705 4.476716 5.291333 3.633904 6.353731 4.942944 6.672077 7.476417 6.058715 2.254029 7.725206 0.000000 5.153700 5.108359 6.775768 4.644879 5.712293 4.971748 6.336730 3.556536 1.319200 3.958494 2.702281 1.329821 4.251395 4.434828 3.646410 5.497211 5.195743 6.246635 6.243547 6.125122 2.259247 5.854606 2.349928 0.000000 6.405988 6.493643 8.141744 4.851238 6.881301 6.189737 7.501021 2.321614 2.322827 5.148223 2.379194 2.377890 4.905818 5.384015 4.182513 6.415885 5.593987 6.943889 7.313234 6.589399 2.663818 7.217982 1.386302 1.387898 0.000000 4.443895 3.726307 5.368669 6.822888 1.406329 5.548950 5.004951 7.865745 5.049639 3.420016 6.413171 4.742551 4.543174 3.429130 5.556969 2.929761 5.119068 3.789561 2.360541 4.810417 5.447898 4.059388 6.742329 5.192775 6.232929 0.000000 8.472185 9.412695 10.713907 4.481038 9.184896 8.316557 9.133749 1.425112 5.905883 7.202474 2.670491 4.874558 5.689319 6.832299 4.865272 7.790424 5.661909 7.746637 9.108411 6.775271 3.984482 9.780278 2.365635 4.714578 3.632575 8.630395 0.000000 4.412784 3.280024 5.196919 6.170502 4.711836 4.273887 5.800231 5.905603 1.425933 3.640213 4.876271 2.670493 5.145710 4.651511 4.892370 5.495868 6.311605 6.600613 5.667481 6.959860 3.992371 4.376922 4.713843 2.364793 3.633758 4.347233 7.076634 0.000000 3.133916 5.044287 5.543018 2.021051 5.377348 3.000444 3.647763 5.424540 4.779938 2.550504 3.179397 2.611164 2.145703 2.696789 1.095886 4.061067 3.337535 4.772723 5.139342 4.496205 2.123374 4.835547 4.291169 3.885550 4.635626 5.719036 5.684619 4.721608 0.000000 5.723762 7.455343 8.238609 2.453333 6.140351 6.294463 5.655622 5.368844 6.612002 4.559673 3.601505 4.516849 2.145523 3.390391 2.707544 3.875633 1.081428 3.372705 5.383755 2.135562 3.489502 7.202506 4.745109 5.478277 5.633209 6.100727 5.021315 6.916540 3.650640 0.000000 2.257052 3.024511 4.267331 4.023681 3.501941 2.594852 3.392200 5.837658 3.333517 1.030191 3.901750 1.888838 2.637270 2.070483 2.640502 3.230791 3.965088 4.374151 3.813895 4.672850 2.610025 3.235969 4.528244 2.978063 4.216036 3.703666 6.547629 2.798629 2.369462 4.692423 0.000000 5.509668 6.552437 7.269551 6.033370 3.821325 6.815795 5.074536 8.527949 7.706510 4.586681 6.781426 6.242092 3.858668 3.376334 5.384355 2.137106 3.375499 1.083324 2.652734 2.138980 6.068271 6.098366 7.626190 7.162537 7.856444 4.006141 8.652917 7.373140 5.837339 4.264211 5.297313 0.000000 3.224119 4.027015 4.227782 6.468252 2.007270 4.675277 2.756105 9.329833 7.019647 3.172979 7.307438 5.839975 4.259139 2.971637 5.427857 2.149178 4.807866 3.117210 1.093383 4.350853 6.151935 3.217872 8.133330 6.852984 7.990134 3.267725 9.767367 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0.2446433 0.1251222 0.1075321 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 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= 738 RedAO= T EigKep= 1.90D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.25D-07 NBFU= 734 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= 758 756 756 758 758 MxSgAt= 47 MxSgA2= 47. 1 2.03009764e+00 7.31011984e-01 3.30702311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 9 9 8 8 8 8 8 8 7 7 7 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 1 1 0.003667937 0.001539456 0.007308898 0.006573004 -0.007177939 0.003588899 -0.003892633 -0.004933379 -0.011798273 0.003132590 0.014530205 -0.002829455 -0.000548583 -0.008873672 -0.008498108 0.010944893 0.000077735 -0.010458184 -0.011587706 0.009140443 -0.001906118 0.011609619 -0.002463534 0.007009036 0.005905218 -0.011881389 0.002346342 0.002966373 -0.005013820 0.001178122 0.000680183 0.011611472 0.001572383 -0.009769397 -0.004597849 -0.006111878 0.000199056 0.002324657 -0.000738430 -0.000819991 0.002307005 0.003629146 -0.005187382 -0.010574403 -0.003384762 -0.001801388 -0.000302672 0.000211998 0.002777182 0.003200449 0.001922918 -0.004151915 0.000061713 0.002767014 -0.008594172 0.009555554 -0.000300288 -0.001121190 0.003002157 0.003242038 -0.002618631 0.003068474 -0.003474319 -0.007885221 -0.001151068 0.005467256 -0.003202023 -0.007801232 -0.002922532 0.005277689 0.006044536 0.003823949 0.003857539 -0.003084573 0.002055647 0.006683335 -0.005645211 0.009125732 0.002331423 0.012321229 0.002649380 -0.009707719 -0.006394286 -0.005737841 0.000428780 0.001011405 0.001045750 0.001297447 0.000350766 -0.001218993 0.001645836 -0.000726186 -0.001455568 -0.000958204 -0.000208334 0.000582315 0.000940672 -0.000496667 -0.001790064 0.000049742 -0.001169456 0.000671736 -0.000242505 0.001117302 0.001004759 0.000269817 0.001330484 0.002279663 0.001800660 -0.000254638 0.001308072 -0.000150792 0.000144494 -0.000136251 -0.000146008 -0.001142528 -0.001334052 0.000629114 0.001682788 -0.001468689 -0.002033296 0.000762423 0.000616972 -0.001840404 -0.001174674 0.000321636 -0.000467352 -0.000987360 -0.002019038 0.001498926 -0.000981968 0.000757757 -0.000463102 0.001500727 0.000988204 0.001228841 -0.001226178 0.000563189 0.000793737 0.001577546 -0.000455968 0.014530205 0.004739933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1835.04370872240 -1835.04371022867 -0.000001506275 -1835.04371022017 0.000000008507 -1835.04371025077 -0.000000030605 -1835.04371025141 -0.000000000634 -1835.04371025192 -0.000000000517 -1835.04371025171 0.000000000214 -1835.04371025158 0.000000000130 -1835.04371025 8 1.829137679126e+03 -1.066558511230e+04 3.825098600328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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) PT268959.300S 2022-06-15T02:16:33.000 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 41 42 43 44 45 46 47 S F F O O O O O O N N N 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 H H 0.590065 -0.051603 -0.084977 -0.277114 -0.060918 -0.109247 -0.093877 -0.207339 -0.206801 -0.119091 -0.100689 -0.103444 1.054950 -0.291200 -0.263998 0.277599 -0.557993 -0.338557 -0.818845 -0.577509 -0.523689 -0.330395 0.129980 0.162534 -0.159762 -0.338351 -0.261542 -0.303377 0.262584 0.154931 0.469563 0.152001 0.235084 0.175635 0.160418 0.299804 0.284626 0.170280 0.172955 0.153040 0.157003 0.175078 0.179237 0.182783 0.194257 0.184870 0.201043 -0.00000 -89.08914 -24.72516 -24.72429 -19.17902 -19.17866 -19.14683 -19.14485 -19.13577 -19.13304 -14.35770 -14.33294 -14.33175 -10.37504 -10.29642 -10.29589 -10.27324 -10.24874 -10.23496 -10.22524 -10.22253 -10.22210 -10.20855 -10.19967 -10.19540 -10.18907 -10.18220 -10.18179 -10.18131 -8.15098 -6.11383 -6.11350 -6.11172 -1.29669 -1.23813 -1.14652 -1.10467 -1.09966 -1.04654 -1.04254 -1.03797 -1.00055 -0.95810 -0.90575 -0.86868 -0.82212 -0.79191 -0.78009 -0.75615 -0.74682 -0.72614 -0.71745 -0.70431 -0.67525 -0.65849 -0.64720 -0.62961 -0.61021 -0.60126 -0.58761 -0.58473 -0.58310 -0.56890 -0.56464 -0.54543 -0.53327 -0.51591 -0.50923 -0.50724 -0.49792 -0.49352 -0.48561 -0.48390 -0.48047 -0.47910 -0.47043 -0.46980 -0.46303 -0.46060 -0.45090 -0.44592 -0.44202 -0.43886 -0.42530 -0.42332 -0.42041 -0.40988 -0.40129 -0.38949 -0.38245 -0.37780 -0.37478 -0.37356 -0.37019 -0.36704 -0.36493 -0.35548 -0.35082 -0.34131 -0.33460 -0.32850 -0.32575 -0.31681 -0.30259 -0.29517 -0.29115 -0.27214 -0.26271 -0.25881 -0.25281 -0.04861 -0.03415 -0.02706 -0.02191 -0.00331 0.00552 0.01063 0.01303 0.01806 0.02512 0.02739 0.03053 0.03402 0.03961 0.04056 0.04229 0.04759 0.05175 0.05303 0.05819 0.05978 0.06299 0.06449 0.06811 0.07061 0.07413 0.07704 0.07847 0.08454 0.08856 0.09170 0.09482 0.09772 0.10097 0.10258 0.10795 0.10914 0.11147 0.11446 0.11600 0.12277 0.12420 0.12868 0.13380 0.13616 0.13792 0.13963 0.14312 0.14508 0.14832 0.15059 0.15366 0.15573 0.15741 0.15966 0.16482 0.16893 0.16973 0.17052 0.17380 0.17555 0.17823 0.17910 0.18129 0.18732 0.19010 0.19187 0.19344 0.19507 0.19925 0.20212 0.20386 0.20551 0.21088 0.21343 0.21360 0.21855 0.22036 0.22142 0.22442 0.22516 0.22958 0.23222 0.23595 0.23764 0.24203 0.24496 0.24762 0.25389 0.25758 0.25847 0.26045 0.26146 0.26661 0.26755 0.27158 0.27252 0.27566 0.27871 0.28008 0.28416 0.28510 0.28732 0.28983 0.29544 0.30060 0.30149 0.30419 0.30675 0.30768 0.31360 0.31408 0.31721 0.32154 0.32404 0.32619 0.32772 0.33295 0.33472 0.33913 0.34291 0.34649 0.34878 0.35007 0.35434 0.35550 0.35759 0.36024 0.36217 0.36750 0.37047 0.37144 0.37466 0.37664 0.38134 0.38452 0.39265 0.39763 0.40020 0.40127 0.40519 0.41098 0.41645 0.41854 0.42144 0.42694 0.42816 0.43245 0.43592 0.44338 0.44511 0.44685 0.45141 0.45509 0.45542 0.46233 0.47152 0.47821 0.48937 0.49295 0.50022 0.50800 0.51697 0.51876 0.52646 0.53520 0.53595 0.54523 0.54584 0.55037 0.55416 0.56071 0.56911 0.57068 0.57918 0.58416 0.58954 0.59532 0.59909 0.60304 0.61425 0.62044 0.62559 0.62850 0.63373 0.63803 0.64399 0.64823 0.65418 0.66135 0.66692 0.67152 0.67228 0.68341 0.68587 0.69287 0.69451 0.70098 0.71125 0.71446 0.72122 0.72704 0.73389 0.73563 0.73868 0.74236 0.75061 0.75433 0.75564 0.76089 0.76484 0.77290 0.77462 0.77790 0.78243 0.78606 0.79297 0.79760 0.80827 0.81279 0.81598 0.83115 0.83801 0.84303 0.84567 0.85593 0.86273 0.86799 0.88383 0.89117 0.90449 0.91561 0.92537 0.92778 0.93604 0.94469 0.94988 0.95438 0.95965 0.96335 0.97113 0.98405 0.98980 0.99421 0.99577 1.00419 1.00674 1.01376 1.02215 1.02477 1.03490 1.03593 1.04465 1.05412 1.05630 1.06280 1.06978 1.07586 1.08363 1.08883 1.09234 1.09800 1.10721 1.11995 1.12772 1.13356 1.14291 1.15296 1.15506 1.16451 1.17181 1.17846 1.18181 1.18506 1.19616 1.20436 1.21265 1.21518 1.22387 1.22972 1.23910 1.25196 1.26237 1.27123 1.27337 1.28252 1.29734 1.30519 1.30780 1.31480 1.32421 1.33669 1.34028 1.34490 1.35264 1.36661 1.36953 1.37465 1.39503 1.40758 1.40905 1.41999 1.43543 1.43925 1.44684 1.45373 1.46215 1.47244 1.47993 1.48587 1.49131 1.50193 1.50373 1.51137 1.51895 1.52852 1.53267 1.53820 1.54452 1.54951 1.55225 1.55900 1.56937 1.57520 1.57852 1.58771 1.59209 1.59609 1.60065 1.60805 1.61649 1.62518 1.62834 1.64069 1.64848 1.65142 1.65780 1.65857 1.66976 1.68535 1.69211 1.69867 1.70664 1.70872 1.71313 1.71975 1.73073 1.73230 1.73501 1.74211 1.74757 1.75558 1.75975 1.76805 1.77148 1.77539 1.77958 1.79200 1.80118 1.81872 1.82250 1.82902 1.83776 1.84282 1.84747 1.85657 1.86935 1.87868 1.89249 1.90702 1.91981 1.92481 1.93351 1.93660 1.93943 1.94332 1.94848 1.95474 1.96074 1.97098 1.98485 1.99292 2.00808 2.01184 2.02455 2.03263 2.03820 2.04975 2.06235 2.07233 2.08767 2.09790 2.09925 2.10618 2.10963 2.11793 2.13054 2.13482 2.14466 2.16416 2.16936 2.17570 2.18365 2.19336 2.19965 2.20631 2.23304 2.24499 2.25655 2.26281 2.27212 2.27691 2.30254 2.32054 2.33853 2.35694 2.38150 2.39794 2.41664 2.43348 2.44457 2.45044 2.45597 2.46487 2.47058 2.48482 2.49301 2.50078 2.51753 2.52096 2.52912 2.53483 2.54207 2.55199 2.56516 2.58042 2.58495 2.60829 2.61023 2.61734 2.63194 2.63505 2.64611 2.67073 2.68069 2.70115 2.70394 2.72022 2.72221 2.72595 2.74378 2.74852 2.75987 2.76539 2.77338 2.77662 2.78551 2.78655 2.79029 2.79570 2.80382 2.80998 2.82586 2.82882 2.83182 2.83879 2.84709 2.85110 2.86853 2.87290 2.87948 2.88611 2.89327 2.90342 2.90693 2.91662 2.92802 2.94183 2.95671 2.96595 2.97428 2.98067 2.98700 2.99951 3.01131 3.03806 3.04145 3.04496 3.05848 3.06970 3.07411 3.08459 3.11163 3.12071 3.12541 3.14325 3.15534 3.17108 3.17670 3.19156 3.19747 3.20839 3.22135 3.22892 3.23399 3.24283 3.25675 3.27448 3.31038 3.31664 3.33984 3.35792 3.36980 3.38870 3.43024 3.44130 3.45985 3.47430 3.50887 3.52694 3.57046 3.58637 3.59419 3.69565 3.70476 3.72428 3.74935 3.75268 3.77995 3.79064 3.79399 3.80225 3.80420 3.80688 3.81344 3.82179 3.82805 3.86858 3.87447 3.90488 3.95561 3.97112 3.98020 3.98660 3.99275 4.01473 4.03387 4.04962 4.07156 4.07200 4.07880 4.10293 4.11247 4.13027 4.14733 4.15243 4.21710 4.29626 4.30690 4.35387 4.45590 4.50747 4.63290 4.66944 4.85967 4.91349 4.91623 4.92841 5.00324 5.02866 5.04410 5.07397 5.09633 5.13145 5.14017 5.17054 5.18332 5.28285 5.30884 5.36804 5.37932 5.43155 5.47257 5.67045 5.70387 5.77201 5.83355 6.33141 6.34342 6.36798 6.43382 6.51882 6.73487 8.21448 17.39967 17.42467 17.54416 23.59523 23.63860 23.71882 23.81366 23.87608 23.91513 23.92971 23.93203 23.93618 23.94398 23.96443 23.98585 24.05785 24.09417 24.09796 24.18506 35.60192 35.64370 35.71411 49.87067 49.92381 49.93828 49.95761 49.96532 49.97906 66.75705 66.79003 189.33327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N 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 H H 0.603591 -0.057009 -0.081993 -0.301264 -0.086395 -0.096341 -0.129234 -0.218627 -0.220039 -0.124630 -0.091016 -0.110812 1.082853 -0.290307 -0.429135 0.310679 -0.514388 -0.338032 -0.808224 -0.520712 -0.521060 -0.345720 0.129091 0.164646 -0.155111 -0.324963 -0.255007 -0.315834 0.268677 0.159996 0.480179 0.155052 0.234485 0.182336 0.163090 0.311051 0.290142 0.173231 0.174897 0.156380 0.159867 0.177352 0.181076 0.185428 0.199920 0.188187 0.203650 -0.00000 2.10760856e+00 6.80244698e-01 3.39658899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3570 1.7290 8.6333 10.3063 -153.7634 -165.4029 -183.3660 0.2351 -19.2927 5.2303 13.7473 2.1079 -15.8552 0.2351 -19.2927 5.2303 146.4224 -5.9071 57.0013 -8.2388 40.7306 19.6428 -4.8961 -15.4380 49.9281 2.5707 -7008.7373 -3362.5861 -1975.6503 256.6436 -269.5730 91.5848 84.7699 -58.7193 11.9879 -1944.1772 -1755.5469 -939.1368 8.9678 -57.8087 -26.7760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-DEPAZ10 APULGAR Optimization pyrimisulfan CONF55 octanol EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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Optimization pyrimisulfan CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 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 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/octanol/CONF55/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4659 1.4636 1.6402 1.8725 1.3547 1.3562 1.4154 0.9723 1.427 1.4247 1.3365 1.4461 1.3358 1.4478 1.4349 1.0334 1.3246 1.3424 1.333 1.3403 1.4061 1.5336 1.3941 1.4038 1.5288 1.0939 1.3967 1.5167 1.3909 1.0826 1.3913 1.0847 1.0931 1.0969 1.0842 1.0876 1.3906 1.3926 1.0805 1.0908 1.096 1.098 1.0913 1.0912 1.0884 1.0909 1.0882 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.001 109.613 105.3743 109.758 106.139 103.3669 106.9089 114.4072 118.5768 118.4766 124.7736 113.6778 114.2712 116.5398 116.5753 121.1761 119.1512 119.6727 117.9285 120.9514 120.9813 111.8312 110.5477 107.6407 110.4735 108.6986 107.4914 118.3339 123.1464 118.5184 120.4368 119.1776 120.3712 121.1896 118.9499 119.8532 115.2698 105.4336 109.5709 110.1466 108.5976 107.548 119.8969 120.0258 120.0758 126.3534 116.5106 117.1276 108.2769 107.0543 110.9009 108.2912 110.8543 111.3175 119.5916 118.0178 122.3906 119.6948 118.0817 122.2233 115.9173 122.105 121.9777 106.7374 111.7199 111.123 109.1792 109.1807 108.8427 110.6593 110.62 104.8418 110.1136 110.2379 110.2601 110.4055 104.9217 110.6558 110.0863 110.502 110.1374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 38 127.2478 -21.0614 -7.9037 -156.2129 -120.7919 90.8989 60.615 -55.9389 -177.5525 -169.9168 73.5294 -48.0843 -54.4188 -170.9727 67.4136 107.2522 -16.2904 -133.4209 58.3034 -179.9986 -64.524 174.1727 -66.5479 55.2274 -0.6866 179.3499 61.53 -60.7833 -179.6297 -0.9424 179.2136 -63.4351 177.9871 59.2216 -107.4824 76.76 40.6633 -135.0942 0.0923 178.9991 179.9848 -0.0534 0.0077 -178.8932 -179.987 -0.1497 4.8402 -179.4035 -175.2561 0.5002 155.6637 -80.7519 36.9628 -24.2396 99.3449 -142.9404 -1.126 -179.7503 178.7792 0.1549 176.0042 -4.4024 0.3765 179.9699 13.0055 -167.9838 -111.3179 67.6929 130.2281 -50.7611 -0.6496 -179.6653 179.7379 0.7221 47.9756 -71.1447 171.3199 -132.4318 108.448 -9.0875 0.8671 -179.5876 179.4749 -0.9798 0.0381 -179.507 179.0451 -0.5 179.8886 -0.1871 -0.0738 179.8506 -179.9803 0.0953 0.1799 -179.7446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00160 0.00486 0.00518 0.00552 0.00597 0.00732 0.00896 0.01037 0.01083 0.01266 0.01287 0.01532 0.01640 0.01744 0.01751 0.01847 0.01955 0.01985 0.02393 0.02527 0.02627 0.02665 0.02792 0.03011 0.03404 0.04210 0.04546 0.04762 0.05070 0.05550 0.06165 0.07009 0.07176 0.07444 0.07831 0.08285 0.08291 0.08417 0.08437 0.08498 0.08604 0.08618 0.09398 0.10179 0.10321 0.10439 0.11190 0.12168 0.12383 0.12546 0.12565 0.12677 0.12844 0.13006 0.13839 0.14428 0.15187 0.16879 0.17480 0.17760 0.17924 0.18123 0.18261 0.18621 0.18654 0.18754 0.18869 0.18943 0.19010 0.19193 0.19223 0.20050 0.20318 0.20875 0.21612 0.22800 0.23096 0.23556 0.23852 0.25263 0.25687 0.26220 0.26503 0.27998 0.29120 0.29303 0.30432 0.31039 0.31227 0.31704 0.32146 0.32301 0.32591 0.32858 0.32937 0.33335 0.33497 0.33801 0.33857 0.33989 0.34335 0.34465 0.34708 0.35273 0.35313 0.35553 0.35569 0.35671 0.35771 0.36070 0.36490 0.36718 0.37057 0.38521 0.39527 0.40483 0.41057 0.41624 0.42808 0.43417 0.45306 0.46308 0.48042 0.48863 0.49411 0.50433 0.52821 0.53865 0.55464 0.57002 0.58251 0.64349 0.76646 1.10475 Angle between quadratic step and forces= 72.21 degrees. 1 2 0.00024172 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.77022 2.76588 3.09947 3.53845 2.55995 2.56276 2.67465 1.83732 2.69662 2.69226 2.52556 2.73274 2.52432 2.73586 2.71151 1.95281 2.50323 2.53683 2.51891 2.53281 2.65718 2.89804 2.63438 2.65282 2.88908 2.06718 2.63932 2.86619 2.62835 2.04576 2.62914 2.04982 2.06575 2.07279 2.04889 2.05527 2.62778 2.63167 2.04183 2.06127 2.07109 2.07487 2.06222 2.06213 2.05672 2.06146 2.05639 2.06096 2.11187 1.91311 1.83913 1.91564 1.85247 1.80409 1.86591 1.99678 2.06956 2.06781 2.17771 1.98405 1.99441 2.03400 2.03462 2.11492 2.07958 2.08868 2.05824 2.11100 2.11152 1.95182 1.92942 1.87868 1.92813 1.89715 1.87608 2.06532 2.14931 2.06854 2.10202 2.08004 2.10087 2.11516 2.07607 2.09183 2.01184 1.84016 1.91237 1.92242 1.89539 1.87707 2.09260 2.09484 2.09572 2.20528 2.03349 2.04426 1.88979 1.86845 1.93559 1.89004 1.93477 1.94286 2.08727 2.05980 2.13612 2.08907 2.06091 2.13320 2.02314 2.13113 2.12891 1.86292 1.94988 1.93946 1.90554 1.90556 1.89966 1.93137 1.93068 1.82983 1.92185 1.92401 1.92440 1.92694 1.83123 1.93131 1.92137 1.92862 1.92226 2.22089 -0.36759 -0.13795 -2.72643 -2.10822 1.58649 1.05793 -0.97632 -3.09888 -2.96561 1.28333 -0.83923 -0.94979 -2.98404 1.17659 1.87190 -0.28432 -2.32863 1.01759 -3.14157 -1.12616 3.03989 -1.16148 0.96390 -0.01198 3.13025 1.07390 -1.06087 -3.13513 -0.01645 3.12787 -1.10715 3.10646 1.03361 -1.87592 1.33972 0.70971 -2.35784 0.00161 3.12412 3.14133 -0.00093 0.00013 -3.12228 -3.14137 -0.00261 0.08448 -3.13118 -3.05880 0.00873 2.71684 -1.40939 0.64512 -0.42306 1.73390 -2.49478 -0.01965 -3.13723 3.12029 0.00270 3.07185 -0.07684 0.00657 3.14107 0.22699 -2.93187 -1.94286 1.18146 2.27291 -0.88595 -0.01134 -3.13575 3.13702 0.01260 0.83733 -1.24171 2.99010 -2.31137 1.89277 -0.15861 0.01513 -3.13440 3.13243 -0.01710 0.00066 -3.13299 3.12493 -0.00873 3.13965 -0.00327 -0.00129 3.13898 -3.14125 0.00166 0.00314 -3.13713 -0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00000 0.00001 -0.00001 0.00008 0.00001 -0.00013 0.00004 0.00005 0.00001 0.00001 -0.00002 0.00011 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00006 -0.00004 0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00010 -0.00002 0.00000 0.00004 0.00003 0.00006 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00006 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00006 -0.00011 0.00002 0.00006 -0.00026 0.00005 -0.00028 0.00017 -0.00015 -0.00010 -0.00010 -0.00017 -0.00012 -0.00012 -0.00019 -0.00014 -0.00014 -0.00021 -0.00043 -0.00040 -0.00045 0.00002 -0.00001 0.00005 0.00018 0.00018 0.00018 0.00033 0.00034 -0.00038 -0.00037 -0.00037 -0.00006 -0.00010 0.00007 -0.00001 -0.00005 -0.00019 -0.00016 0.00015 0.00018 -0.00005 -0.00007 0.00002 0.00001 0.00002 0.00004 0.00001 0.00005 0.00001 -0.00001 0.00007 0.00004 -0.00007 -0.00009 -0.00006 -0.00013 -0.00014 -0.00011 -0.00003 -0.00005 0.00002 0.00000 -0.00006 0.00013 -0.00002 0.00016 -0.00010 -0.00011 -0.00009 -0.00010 -0.00008 -0.00010 -0.00000 -0.00001 -0.00018 -0.00019 0.00016 0.00023 0.00012 0.00035 0.00041 0.00030 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00004 0.00002 0.00006 0.00005 -0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00009 -0.00003 2.77019 2.76589 3.09942 3.53835 2.56010 2.56272 2.67462 1.83731 2.69666 2.69223 2.52557 2.73270 2.52432 2.73583 2.71149 1.95280 2.50322 2.53686 2.51891 2.53283 2.65717 2.89806 2.63439 2.65279 2.88906 2.06717 2.63930 2.86616 2.62833 2.04576 2.62914 2.04982 2.06573 2.07277 2.04889 2.05525 2.62776 2.63165 2.04182 2.06126 2.07109 2.07487 2.06222 2.06214 2.05672 2.06148 2.05637 2.06096 2.11188 1.91310 1.83920 1.91565 1.85235 1.80414 1.86596 1.99680 2.06957 2.06779 2.17782 1.98409 1.99442 2.03397 2.03461 2.11496 2.07960 2.08862 2.05820 2.11106 2.11150 1.95183 1.92943 1.87867 1.92810 1.89714 1.87612 2.06532 2.14927 2.06857 2.10202 2.08003 2.10089 2.11518 2.07605 2.09183 2.01174 1.84014 1.91238 1.92246 1.89542 1.87712 2.09257 2.09488 2.09571 2.20531 2.03350 2.04423 1.88981 1.86850 1.93556 1.89001 1.93472 1.94290 2.08726 2.05979 2.13614 2.08905 2.06093 2.13320 2.02314 2.13113 2.12891 1.86291 1.94990 1.93947 1.90553 1.90556 1.89965 1.93139 1.93069 1.82984 1.92182 1.92401 1.92440 1.92695 1.83124 1.93133 1.92143 1.92852 1.92228 2.22096 -0.36785 -0.13790 -2.72671 -2.10805 1.58633 1.05783 -0.97642 -3.09905 -2.96572 1.28321 -0.83942 -0.94993 -2.98418 1.17638 1.87148 -0.28472 -2.32908 1.01761 -3.14157 -1.12611 3.04006 -1.16130 0.96408 -0.01165 3.13059 1.07352 -1.06123 -3.13550 -0.01651 3.12776 -1.10708 3.10645 1.03356 -1.87611 1.33956 0.70986 -2.35766 0.00156 3.12405 3.14135 -0.00092 0.00016 -3.12224 -3.14136 -0.00256 0.08449 -3.13120 -3.05873 0.00877 2.71677 -1.40947 0.64507 -0.42319 1.73376 -2.49489 -0.01968 -3.13728 3.12030 0.00271 3.07180 -0.07671 0.00655 3.14123 0.22689 -2.93198 -1.94295 1.18136 2.27283 -0.88605 -0.01134 -3.13577 3.13684 0.01241 0.83749 -1.24148 2.99021 -2.31102 1.89319 -0.15830 0.01514 -3.13442 3.13245 -0.01711 0.00067 -3.13294 3.12495 -0.00867 3.13969 -0.00328 -0.00123 3.13898 -3.14129 0.00168 0.00305 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.000964 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.041047e-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 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4659 1.4636 1.6402 1.8725 1.3547 1.3562 1.4154 0.9723 1.427 1.4247 1.3365 1.4461 1.3358 1.4478 1.4349 1.0334 1.3246 1.3424 1.333 1.3403 1.4061 1.5336 1.3941 1.4038 1.5288 1.0939 1.3967 1.5167 1.3909 1.0826 1.3913 1.0847 1.0931 1.0969 1.0842 1.0876 1.3906 1.3926 1.0805 1.0908 1.096 1.098 1.0913 1.0912 1.0884 1.0909 1.0882 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.001 109.613 105.3743 109.758 106.139 103.3669 106.9089 114.4072 118.5768 118.4766 124.7736 113.6778 114.2712 116.5398 116.5753 121.1761 119.1512 119.6727 117.9285 120.9514 120.9813 111.8312 110.5477 107.6407 110.4735 108.6986 107.4914 118.3339 123.1464 118.5184 120.4368 119.1776 120.3712 121.1896 118.9499 119.8532 115.2698 105.4336 109.5709 110.1466 108.5976 107.548 119.8969 120.0258 120.0758 126.3534 116.5106 117.1276 108.2769 107.0543 110.9009 108.2912 110.8543 111.3175 119.5916 118.0178 122.3906 119.6948 118.0817 122.2233 115.9173 122.105 121.9777 106.7374 111.7199 111.123 109.1792 109.1807 108.8427 110.6593 110.62 104.8418 110.1136 110.2379 110.2601 110.4055 104.9217 110.6558 110.0863 110.502 110.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 127.2478 -21.0614 -7.9037 -156.2129 -120.7919 90.8989 60.615 -55.9389 -177.5525 -169.9168 73.5294 -48.0843 -54.4188 -170.9727 67.4136 107.2522 -16.2904 -133.4209 58.3034 -179.9986 -64.524 174.1727 -66.5479 55.2274 -0.6866 179.3499 61.53 -60.7833 -179.6297 -0.9424 179.2136 -63.4351 177.9871 59.2216 -107.4824 76.76 40.6633 -135.0942 0.0923 178.9991 179.9848 -0.0534 0.0077 -178.8932 -179.987 -0.1497 4.8402 -179.4035 -175.2561 0.5002 155.6637 -80.7519 36.9628 -24.2396 99.3449 -142.9404 -1.126 -179.7503 178.7792 0.1549 176.0042 -4.4024 0.3765 179.9699 13.0055 -167.9838 -111.3179 67.6929 130.2281 -50.7611 -0.6496 -179.6653 179.7379 0.7221 47.9756 -71.1447 171.3199 -132.4318 108.448 -9.0875 0.8671 -179.5876 179.4749 -0.9798 0.0381 -179.507 179.0451 -0.5 179.8886 -0.1871 -0.0738 179.8506 -179.9803 0.0953 0.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 766 A 738 A 738 1174 766 109 109 3176.3608033334 47 47 47 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 -0.0634592110 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.632913 0.000000 2.614334 2.197141 0.000000 5.072108 6.980296 7.650877 0.000000 3.496820 3.259878 4.213511 6.735769 0.000000 1.465935 3.013738 2.948823 5.052169 4.802397 0.000000 1.463640 3.808536 3.128990 5.334593 3.813511 2.549785 0.000000 7.957474 8.491506 10.079011 4.748805 8.611708 7.732195 8.869890 0.000000 5.328229 4.523992 6.532575 5.899998 5.556009 5.189279 6.664934 4.675593 0.000000 1.640170 2.995982 3.915750 4.220594 2.908439 2.540325 2.540758 6.669650 4.283455 0.000000 5.838816 6.816704 8.153746 2.635957 6.839167 5.711831 6.631683 2.315211 4.056767 4.593986 0.000000 4.047604 4.502810 6.050602 3.629633 4.982701 3.995357 5.159653 4.054042 2.314014 2.802703 2.371653 0.000000 3.679455 5.411933 6.214447 2.443252 4.411869 4.323398 3.889207 5.627944 5.180435 2.434333 3.429947 3.053310 0.000000 2.726444 4.291971 5.068965 3.718313 3.063992 3.737932 2.965200 6.553884 5.020619 1.434870 4.422020 3.250376 1.406117 0.000000 3.897224 5.614265 6.451504 1.415366 5.454452 3.994576 4.388822 4.743976 4.757776 2.874459 2.428982 2.443874 1.533579 2.561567 0.000000 3.476195 4.754329 5.396817 4.856645 2.486883 4.757679 3.336885 7.588366 5.943813 2.470116 5.578556 4.455295 2.445410 1.403810 3.856164 0.000000 4.926014 6.654343 7.413308 2.802466 5.117162 5.665029 4.875657 5.912413 6.205457 3.710543 3.935452 4.159909 1.394052 2.414588 2.532181 2.807859 0.000000 4.770832 6.140080 6.748096 5.013667 3.620420 5.991832 4.441058 7.782826 6.854416 3.729582 5.880483 5.263924 2.790604 2.404674 4.324043 1.396668 2.408153 0.000000 3.534204 4.239450 4.721183 6.240585 1.426989 4.969135 3.345029 8.762707 6.380934 2.972907 6.818891 5.312317 3.856322 2.568956 5.130110 1.516724 4.323678 2.504779 0.000000 5.373463 6.966068 7.643546 4.172421 4.802829 6.378116 5.104201 7.031361 6.974701 4.216294 5.187367 5.150457 2.417097 2.783839 3.817828 2.428776 1.390863 1.391280 3.799729 0.000000 4.525132 5.561050 6.842177 2.420656 5.675841 4.471568 5.372008 3.498528 3.505112 3.288258 1.324650 1.332952 2.515820 3.280818 1.528835 4.539939 3.419195 5.076203 5.689541 4.628477 0.000000 1.872465 1.354667 1.356152 6.789863 2.982657 2.666565 2.678055 9.041648 5.530396 2.759765 7.129300 4.988137 5.126671 3.907235 5.501819 4.220057 6.307834 5.603651 3.597541 6.509257 5.813364 0.000000 6.648236 7.169364 8.748241 3.973396 7.366565 6.456991 7.606084 1.336469 3.579673 5.363290 1.342433 2.717592 4.543638 5.350004 3.659975 6.441206 5.046616 6.787863 7.558302 6.181907 2.268467 7.705239 0.000000 5.155379 5.034553 6.841891 4.688019 5.693831 5.012000 6.369725 3.580208 1.335813 3.947055 2.720970 1.340303 4.266741 4.434912 3.669450 5.500775 5.221062 6.262194 6.239097 6.149217 2.274136 5.792823 2.359209 0.000000 6.414143 6.426473 8.210881 4.887147 6.904512 6.211508 7.552269 2.337906 2.339908 5.154654 2.394948 2.392981 4.946806 5.413895 4.207943 6.462276 5.657482 7.010221 7.353550 6.662894 2.679244 7.167702 1.390563 1.392621 0.000000 4.482969 3.900113 5.342002 6.891977 1.424681 5.629715 5.009898 8.008514 4.994874 3.467837 6.518745 4.756588 4.591877 3.472999 5.610876 2.964266 5.162297 3.819240 2.397116 4.845938 5.512202 4.049366 6.843220 5.201186 6.287345 0.000000 8.521893 9.419022 10.826268 4.490973 9.339341 8.312004 9.256850 1.446102 5.956528 7.271854 2.693099 4.917197 5.814328 6.955544 4.906570 7.968445 5.856053 7.975035 9.283835 7.014666 4.017631 9.808686 2.392967 4.751336 3.664334 8.826978 0.000000 4.389669 3.137015 5.221268 6.235958 4.570863 4.358479 5.773705 5.956990 1.447753 3.591704 4.918876 2.692316 5.129059 4.598413 4.924859 5.412387 6.287935 6.524413 5.555734 6.908832 4.025151 4.247080 4.750888 2.392610 3.667057 4.221046 7.141283 0.000000 3.180183 5.078750 5.686259 2.034279 5.414966 3.036185 3.738120 5.441714 4.850658 2.576352 3.176183 2.647317 2.150379 2.711526 1.093905 4.078916 3.342355 4.789606 5.154666 4.506604 2.130559 4.891722 4.301243 3.928885 4.664257 5.789507 5.681160 4.797303 0.000000 5.755360 7.538034 8.310569 2.442858 6.173841 6.315438 5.726798 5.520186 6.630467 4.573095 3.697894 4.531282 2.141688 3.393833 2.708842 3.890399 1.082571 3.392028 5.406183 2.151518 3.529311 7.241141 4.849833 5.507057 5.699297 6.146583 5.221812 6.906989 3.637777 0.000000 2.262602 3.055021 4.347839 4.037948 3.538479 2.617589 3.417761 5.861368 3.335481 1.033380 3.905200 1.862754 2.645150 2.084641 2.631766 3.257033 3.981328 4.404850 3.838300 4.698488 2.598520 3.234023 4.531702 2.969402 4.214895 3.782236 6.581219 2.793735 2.374488 4.697447 0.000000 5.530442 6.722193 7.244471 6.065818 3.852333 6.843680 5.076202 8.714037 7.678931 4.607261 6.900289 6.247620 3.875293 3.386881 5.408735 2.143346 3.390474 1.084716 2.673554 2.148187 6.124054 6.134093 7.752738 7.179019 7.929244 4.029779 8.906019 7.284105 5.854765 4.288137 5.331698 0.000000 3.163184 4.150525 4.108179 6.480765 2.015324 4.627070 2.645087 9.408759 6.940758 3.135681 7.345156 5.788378 4.254258 2.955495 5.413306 2.153495 4.820938 3.148049 1.093150 4.378751 6.146437 3.203118 8.169079 6.809791 7.986775 3.293638 9.890727 5.999724 5.240645 5.882789 4.115109 3.310928 0.000000 4.615491 5.183189 5.625038 6.991045 2.070761 6.059189 4.291483 9.422074 7.191427 4.029656 7.563695 6.199544 4.578474 3.437539 5.969622 2.136522 4.761471 2.546598 1.096874 3.935299 6.521273 4.563256 8.278372 7.058921 8.100032 2.697603 9.903575 6.416689 6.104237 5.820424 4.854993 2.251583 1.766677 0.000000 6.436022 8.026963 8.680941 4.798533 5.706589 7.435630 6.080745 7.495093 7.871583 5.300244 5.829560 6.078043 3.398514 3.868060 4.680648 3.407987 2.149240 2.150146 4.654791 1.084228 5.457172 7.557199 6.794012 7.005272 7.380163 5.665347 7.331168 7.891066 5.437817 2.480803 5.759872 2.474598 5.236322 4.591954 0.000000 2.478315 2.016679 2.023467 7.183775 2.242218 3.594127 2.866187 9.483104 6.015274 3.049762 7.565140 5.475502 5.242204 3.891199 5.896965 3.828718 6.265089 5.155910 2.873145 6.231904 6.261849 1.087600 8.156793 6.278213 7.635991 3.475913 10.230721 4.742028 5.430092 7.274280 3.700308 5.519877 2.458210 3.712385 7.227945 0.000000 5.801712 7.480281 8.351051 0.972267 7.225097 5.739152 6.187630 3.910934 5.772306 4.795196 2.023603 3.638959 2.970406 4.293837 1.936246 5.406126 3.157451 5.479230 6.818011 4.533035 2.313522 7.431712 3.309134 4.477546 4.404908 7.202901 3.538177 6.327648 2.721152 2.595463 4.459656 6.515635 7.171946 7.528486 5.058854 7.826685 0.000000 7.317284 7.039617 8.932950 5.933921 7.615371 7.080854 8.512966 2.606080 2.606845 6.082501 3.376567 3.374000 5.988166 6.392577 5.288423 7.373848 6.653955 7.915608 8.180191 7.598734 3.759728 7.908198 2.167528 2.168087 1.080487 6.878240 4.048196 4.050448 5.723411 6.680545 5.125929 8.786161 8.852321 8.888980 8.276944 8.371979 5.396971 0.000000 4.853196 3.630689 5.292304 7.588989 2.028440 5.852054 5.570454 8.284530 4.755611 3.983283 6.959761 5.010053 5.410173 4.297034 6.247912 3.973727 6.100431 4.900715 3.301846 5.889398 5.961022 4.075062 7.118427 5.239118 6.364071 1.090775 9.240379 3.856642 6.346995 7.051532 4.126413 5.113438 4.040800 3.626762 6.720291 3.575146 7.859516 6.826119 0.000000 4.363971 4.077813 5.673468 6.018887 2.094406 5.382930 5.009423 6.930953 4.252652 3.035396 5.473641 3.843644 3.817646 2.916532 4.759071 2.711888 4.395275 3.501721 2.743755 4.270674 4.535315 4.323021 5.783375 4.281370 5.291543 1.095973 7.736857 3.726889 5.065738 5.308114 3.163425 3.941424 3.693804 3.190111 5.118598 3.976142 6.244750 5.923200 1.782252 0.000000 5.393527 4.940090 6.233103 7.484015 2.088705 6.619768 5.723141 8.569555 5.885708 4.369215 7.160385 5.621760 5.120666 4.090802 6.296751 3.269204 5.425834 3.767924 2.650977 4.850038 6.251247 4.983361 7.484886 6.036715 7.003781 1.097973 9.322521 5.228507 6.585312 6.397523 4.749241 3.700764 3.630868 2.486564 5.506861 4.272354 7.766252 7.561258 1.783901 1.784375 0.000000 8.372293 9.403371 10.770215 4.159486 8.959819 8.336690 8.981121 2.096578 6.206180 7.042839 2.688188 4.952650 5.320364 6.522546 4.640110 7.412388 5.136849 7.257822 8.783707 6.212030 3.943841 9.692774 2.716692 4.959569 4.023719 8.436926 1.091279 7.296894 5.551976 4.429064 6.470134 8.141579 9.428323 9.319256 6.423786 10.014513 3.205137 4.528456 8.951910 7.348230 8.834027 0.000000 8.289733 9.372981 10.617083 4.053199 9.510258 7.945432 8.988312 2.096060 6.194122 7.194063 2.686983 4.944025 5.759762 6.948628 4.648180 8.066006 5.901178 8.140152 9.401903 7.166665 3.939001 9.693201 2.711034 4.949310 4.013490 9.150903 1.091235 7.289520 5.294501 5.232478 6.516595 9.125462 9.902160 10.093937 7.535670 10.194095 3.135129 4.516285 9.584330 8.082503 9.720475 1.789051 0.000000 9.585603 10.388162 11.853004 5.543513 10.317746 9.349307 10.341443 2.020413 6.695952 8.323952 3.751624 5.893453 6.877145 8.010065 5.994931 8.987543 6.854442 8.947045 10.293542 7.961203 5.071858 10.832727 3.247007 5.577421 4.357834 9.730917 1.088371 7.964636 6.760259 6.180460 7.609038 9.843815 10.932505 10.881589 8.203489 11.254879 4.581981 4.508755 10.106377 8.636747 10.191070 1.788058 1.788262 0.000000 4.010076 2.850841 4.962154 6.072495 3.564992 4.343519 5.270483 6.204907 2.094590 3.017077 4.971497 2.721531 4.581822 3.880317 4.700711 4.506457 5.663380 5.610473 4.574544 6.114255 3.981369 3.807153 4.963834 2.725183 4.023244 3.134460 7.304618 1.090879 4.671862 6.390285 2.423667 6.302714 5.111949 5.381704 7.089291 4.087078 6.225870 4.516272 2.842269 2.658419 4.143492 7.297319 7.513439 8.172475 0.000000 5.166898 3.405835 5.530437 7.317524 5.071684 5.106878 6.558036 6.698236 2.022746 4.530211 5.895848 3.750271 6.184472 5.571545 6.012449 6.265531 7.319895 7.395390 6.219345 7.866502 5.078921 4.679707 5.578343 3.247281 4.362238 4.651106 7.965840 1.088194 5.857579 7.957930 3.815559 8.077506 6.651494 7.020870 8.835673 5.140010 7.387252 4.513473 4.043891 4.330794 5.615949 8.175111 8.157299 8.718531 1.785934 0.000000 3.747153 2.711668 4.566386 5.924278 4.738557 3.447039 5.195131 6.193038 2.097471 3.270618 4.927580 2.655004 5.007695 4.482128 4.630386 5.446690 6.292686 6.646286 5.611512 7.013478 3.918609 3.749155 4.941752 2.700312 4.015642 4.705740 7.279870 1.090615 4.275723 6.901084 2.460742 7.468781 5.873368 6.579238 8.044353 4.456165 6.124126 4.527774 4.444020 4.260397 5.775035 7.481760 7.264512 8.155473 1.792439 1.786274 0.000000 C16H19F2N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.304,-.358,-1.3999;-2.8872,-2.3501,.2198;-4.4378,-1.8618,-1.2583;2.2543,1.7411,-2.1363;-2.9294,.41,1.9537;-1.7658,-1.3094,-2.3767;-2.9976,.8559,-1.833;5.4507,-.7471,.3422;1.4523,-2.952,1.3481;-1.1419,.027,-.3084;3.4483,.0629,-.4913;1.4215,-1.0579,.0192;.502,1.818,-.4354;-.7458,1.3645,.0279;1.365,.9556,-1.3646;-1.538,2.1624,.8684;.9565,3.0755,-.0413;-1.0598,3.4243,1.2283;-2.8904,1.7229,1.3959;.1756,3.8813,.7805;2.1346,-.0921,-.5601;-3.5424,-1.3322,-.3883;4.1224,-.8451,.2322;2.1049,-1.9573,.7406;3.489,-1.8984,.8825;-2.0298,.2046,3.0392;6.1233,.3356,-.3409;.0114,-3.0116,1.2206;.7083,.4212,-2.0573;1.9153,3.4268,-.401;-.3801,-.6689,-.2504;-1.6614,4.047,1.8818;-3.6262,1.7175,.5875;-3.2271,2.4504,2.1447;.5328,4.861,1.0776;-4.0323,-.6947,.3442;3.1449,1.5989,-1.7733;4.0364,-2.628,1.4618;-2.2354,-.7914,3.4334;-.9842,.2545,2.7144;-2.1905,.9468,3.8322;5.7765,1.3007,.032;5.9619,.2694,-1.4181;7.1779,.1992,-.1088;-.4476,-2.1344,1.6789;-.2807,-3.9107,1.7594;-.2792,-3.0909,.1724; 0.2446433 0.1251222 0.1075321 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= 738 RedAO= T EigKep= 1.90D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.25D-07 NBFU= 734 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= 758 756 756 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.04371025176 -1835.04371025 1 1.829137678718e+03 -1.066558511610e+04 3.825098604538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14567 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.81D-14 1.00D-09 XBig12= 2.78D+02 5.63D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.81D-14 1.00D-09 XBig12= 5.43D+01 8.65D-01. 141 vectors produced by pass 2 Test12= 6.81D-14 1.00D-09 XBig12= 4.65D-01 6.65D-02. 141 vectors produced by pass 3 Test12= 6.81D-14 1.00D-09 XBig12= 2.47D-03 3.47D-03. 141 vectors produced by pass 4 Test12= 6.81D-14 1.00D-09 XBig12= 6.83D-06 1.71D-04. 129 vectors produced by pass 5 Test12= 6.81D-14 1.00D-09 XBig12= 1.27D-08 6.12D-06. 57 vectors produced by pass 6 Test12= 6.81D-14 1.00D-09 XBig12= 1.89D-11 2.49D-07. 4 vectors produced by pass 7 Test12= 6.81D-14 1.00D-09 XBig12= 2.66D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 895 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.251 23.776 357.502 -20.894 -4.949 277.883 421.140 24.947 396.018 -19.860 -5.600 316.793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT195167.200S 2022-06-15T04:33:01.000 -89.08914 -24.72516 -24.72429 -19.17902 -19.17866 -19.14683 -19.14485 -19.13577 -19.13304 -14.35770 -14.33294 -14.33175 -10.37504 -10.29642 -10.29589 -10.27324 -10.24874 -10.23496 -10.22524 -10.22253 -10.22210 -10.20855 -10.19967 -10.19540 -10.18907 -10.18220 -10.18179 -10.18131 -8.15098 -6.11383 -6.11350 -6.11172 -1.29669 -1.23813 -1.14652 -1.10467 -1.09966 -1.04654 -1.04254 -1.03797 -1.00055 -0.95810 -0.90575 -0.86868 -0.82212 -0.79191 -0.78009 -0.75615 -0.74682 -0.72614 -0.71745 -0.70431 -0.67525 -0.65849 -0.64720 -0.62961 -0.61021 -0.60126 -0.58761 -0.58473 -0.58310 -0.56890 -0.56464 -0.54543 -0.53327 -0.51591 -0.50923 -0.50724 -0.49792 -0.49352 -0.48561 -0.48390 -0.48047 -0.47910 -0.47043 -0.46980 -0.46303 -0.46060 -0.45090 -0.44592 -0.44202 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8.21448 17.39967 17.42467 17.54416 23.59523 23.63860 23.71882 23.81366 23.87608 23.91513 23.92971 23.93203 23.93618 23.94398 23.96443 23.98585 24.05785 24.09417 24.09796 24.18506 35.60192 35.64370 35.71411 49.87067 49.92381 49.93828 49.95761 49.96532 49.97906 66.75705 66.79003 189.33327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N 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 H H 0.603592 -0.057009 -0.081993 -0.301264 -0.086395 -0.096341 -0.129234 -0.218627 -0.220039 -0.124630 -0.091017 -0.110812 1.082853 -0.290308 -0.429135 0.310679 -0.514389 -0.338032 -0.808224 -0.520712 -0.521060 -0.345720 0.129091 0.164646 -0.155111 -0.324963 -0.255007 -0.315834 0.268677 0.159996 0.480179 0.155052 0.234485 0.182336 0.163090 0.311051 0.290142 0.173231 0.174897 0.156380 0.159867 0.177352 0.181076 0.185428 0.199920 0.188187 0.203650 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F O O O O O O N N N C C C C C C C C C C C C C C C C 0.603592 -0.057009 -0.081993 -0.011123 -0.086395 -0.096341 -0.129234 -0.218627 -0.220039 0.355549 -0.091017 -0.110812 1.082853 -0.290308 -0.160458 0.310679 -0.354393 -0.182980 -0.391403 -0.357622 -0.521060 -0.034669 0.129091 0.164646 0.018120 0.166181 0.288849 0.275923 -0.00000 2.10760763e+00 6.80243962e-01 3.39658886e+00 3.94251470e+02 2.37761680e+01 3.57502014e+02 -2.08936791e+01 -4.94932231e+00 2.77882649e+02 -5.8793 -0.0005 -0.0002 0.0013 6.8700 12.0377 20.0615 32.9965 39.1397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6632 32.5584 38.9962 53.4063 56.2563 63.4456 72.3820 82.0076 83.7251 100.7661 118.1076 131.0156 145.1923 148.7400 168.4537 179.3422 194.5090 200.2047 213.4564 219.6792 224.6952 246.6912 250.7613 255.1056 272.0135 275.4995 292.5657 295.4655 317.1211 334.8024 350.5233 360.4474 383.7253 388.2101 437.6882 447.2453 481.6000 504.3669 515.0214 520.2613 539.7991 543.9992 589.6516 609.6062 622.5615 633.6865 646.6063 689.5288 709.8126 719.3007 744.5007 751.8594 775.1421 788.2235 792.6211 843.8997 861.3767 887.0005 904.2358 917.7272 932.9585 943.2651 952.6954 985.4826 1003.6008 1014.6831 1016.2954 1034.9554 1055.5727 1071.1029 1078.3993 1104.0632 1113.4812 1122.9626 1132.6821 1170.6012 1172.5262 1176.7147 1186.6442 1192.9115 1207.0747 1210.4825 1214.3535 1217.1986 1241.3446 1254.0763 1259.8578 1268.0112 1302.8170 1310.7480 1318.4361 1328.6582 1345.6186 1350.4605 1388.5598 1396.0915 1407.8311 1425.0939 1446.0022 1466.3914 1469.6999 1478.8444 1481.1356 1482.3674 1483.7889 1485.5435 1493.9520 1494.5929 1499.4845 1501.3958 1505.3475 1514.1034 1581.8305 1620.0977 1627.8361 1631.0934 2992.2798 3013.3337 3048.1973 3048.5106 3049.5867 3055.2628 3078.0065 3115.9106 3128.4079 3133.4266 3156.8526 3158.4161 3167.8262 3172.0937 3183.1775 3189.4496 3201.6605 3228.1075 3658.2011 5.5095 7.6320 5.1497 6.9724 6.9366 5.2145 7.5422 3.3110 6.0361 3.5065 7.4423 3.5482 3.3641 4.8097 2.6695 2.5904 2.0596 2.5527 9.4351 3.0685 2.5232 2.5122 3.5182 7.7549 2.9897 1.8509 5.1157 4.6659 3.3130 1.4961 7.4762 4.4639 5.2521 3.6637 5.2381 4.5490 6.8925 5.4282 7.2855 6.8941 4.8772 6.2826 7.2146 5.8039 5.5502 5.1675 4.2809 4.7416 11.5038 4.8675 3.4363 4.7096 2.1859 3.2716 1.7563 2.0474 4.7722 2.3671 3.4942 7.1054 2.2813 2.7314 2.4293 5.2899 1.3817 2.6725 3.8161 5.7464 8.5063 8.5443 2.4895 5.8366 2.6032 5.3525 3.6486 1.2638 1.2835 1.2614 1.8955 1.2319 1.4902 1.5625 2.6587 2.0904 2.3404 7.6238 2.0440 1.6098 1.4655 2.4374 5.3623 1.2431 1.2390 1.6788 2.5240 2.5183 1.4571 2.3659 1.5845 1.4367 1.1824 1.2563 1.0444 1.1057 1.0910 1.4591 1.1149 1.0885 1.4814 1.4003 1.2442 1.7743 9.1803 7.9378 5.6819 5.8232 1.0360 1.0670 1.0453 1.0301 1.0848 1.0844 1.0970 1.1004 1.1088 1.1096 1.1066 1.1061 1.0881 1.0905 1.0931 1.0813 1.0938 1.0948 1.0659 0.0013 0.0048 0.0046 0.0117 0.0129 0.0124 0.0233 0.0131 0.0249 0.0210 0.0612 0.0359 0.0418 0.0627 0.0446 0.0491 0.0459 0.0603 0.2533 0.0872 0.0751 0.0901 0.1303 0.2974 0.1303 0.0828 0.2580 0.2400 0.1963 0.0988 0.5412 0.3417 0.4556 0.3253 0.5912 0.5361 0.9419 0.8136 1.1386 1.0994 0.8373 1.0954 1.4779 1.2708 1.2674 1.2226 1.0546 1.3282 3.4149 1.4838 1.1222 1.5686 0.7738 1.1976 0.6501 0.8591 2.0862 1.0973 1.6833 3.5259 1.1699 1.4319 1.2991 3.0269 0.8199 1.6212 2.3223 3.6265 5.5843 5.7755 1.7058 4.1918 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Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrimisulfan CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 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 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 766 A 738 A 738 1174 766 109 109 3176.3608033334 47 47 47 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 -0.0634592110 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.632913 0.000000 2.614334 2.197141 0.000000 5.072108 6.980296 7.650877 0.000000 3.496820 3.259878 4.213511 6.735769 0.000000 1.465935 3.013738 2.948823 5.052169 4.802397 0.000000 1.463640 3.808536 3.128990 5.334593 3.813511 2.549785 0.000000 7.957474 8.491506 10.079011 4.748805 8.611708 7.732195 8.869890 0.000000 5.328229 4.523992 6.532575 5.899998 5.556009 5.189279 6.664934 4.675593 0.000000 1.640170 2.995982 3.915750 4.220594 2.908439 2.540325 2.540758 6.669650 4.283455 0.000000 5.838816 6.816704 8.153746 2.635957 6.839167 5.711831 6.631683 2.315211 4.056767 4.593986 0.000000 4.047604 4.502810 6.050602 3.629633 4.982701 3.995357 5.159653 4.054042 2.314014 2.802703 2.371653 0.000000 3.679455 5.411933 6.214447 2.443252 4.411869 4.323398 3.889207 5.627944 5.180435 2.434333 3.429947 3.053310 0.000000 2.726444 4.291971 5.068965 3.718313 3.063992 3.737932 2.965200 6.553884 5.020619 1.434870 4.422020 3.250376 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.304,-.358,-1.3999;-2.8872,-2.3501,.2198;-4.4378,-1.8618,-1.2583;2.2543,1.7411,-2.1363;-2.9294,.41,1.9537;-1.7658,-1.3094,-2.3767;-2.9976,.8559,-1.833;5.4507,-.7471,.3422;1.4523,-2.952,1.3481;-1.1419,.027,-.3084;3.4483,.0629,-.4913;1.4215,-1.0579,.0192;.502,1.818,-.4354;-.7458,1.3645,.0279;1.365,.9556,-1.3646;-1.538,2.1624,.8684;.9565,3.0755,-.0413;-1.0598,3.4243,1.2283;-2.8904,1.7229,1.3959;.1756,3.8813,.7805;2.1346,-.0921,-.5601;-3.5424,-1.3322,-.3883;4.1224,-.8451,.2322;2.1049,-1.9573,.7406;3.489,-1.8984,.8825;-2.0298,.2046,3.0392;6.1233,.3356,-.3409;.0114,-3.0116,1.2206;.7083,.4212,-2.0573;1.9153,3.4268,-.401;-.3801,-.6689,-.2504;-1.6614,4.047,1.8818;-3.6262,1.7175,.5875;-3.2271,2.4504,2.1447;.5328,4.861,1.0776;-4.0323,-.6947,.3442;3.1449,1.5989,-1.7733;4.0364,-2.628,1.4618;-2.2354,-.7914,3.4334;-.9842,.2545,2.7144;-2.1905,.9468,3.8322;5.7765,1.3007,.032;5.9619,.2694,-1.4181;7.1779,.1992,-.1088;-.4476,-2.1344,1.6789;-.2807,-3.9107,1.7594;-.2792,-3.0909,.1724; 0.2446433 0.1251222 0.1075321 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= 738 RedAO= T EigKep= 1.90D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.25D-07 NBFU= 734 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= 758 756 756 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.04371025195 -1835.04371025 1 1.829137678954e+03 -1.066558511461e+04 3.825098602808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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. PT1584.200S 2022-06-15T04:34:12.000 -89.08914 -24.72516 -24.72429 -19.17902 -19.17866 -19.14683 -19.14485 -19.13577 -19.13304 -14.35770 -14.33294 -14.33175 -10.37504 -10.29642 -10.29589 -10.27324 -10.24874 -10.23496 -10.22524 -10.22253 -10.22210 -10.20855 -10.19967 -10.19540 -10.18907 -10.18220 -10.18179 -10.18131 -8.15098 -6.11383 -6.11350 -6.11172 -1.29669 -1.23813 -1.14652 -1.10467 -1.09966 -1.04654 -1.04254 -1.03797 -1.00055 -0.95810 -0.90575 -0.86868 -0.82212 -0.79191 -0.78009 -0.75615 -0.74682 -0.72614 -0.71745 -0.70431 -0.67525 -0.65849 -0.64720 -0.62961 -0.61021 -0.60126 -0.58761 -0.58473 -0.58310 -0.56890 -0.56464 -0.54543 -0.53327 -0.51591 -0.50923 -0.50724 -0.49792 -0.49352 -0.48561 -0.48390 -0.48047 -0.47910 -0.47043 -0.46980 -0.46303 -0.46060 -0.45090 -0.44592 -0.44202 -0.43886 -0.42530 -0.42332 -0.42041 -0.40988 -0.40129 -0.38949 -0.38245 -0.37780 -0.37478 -0.37356 -0.37019 -0.36704 -0.36493 -0.35548 -0.35082 -0.34131 -0.33460 -0.32850 -0.32575 -0.31681 -0.30259 -0.29517 -0.29115 -0.27214 -0.26271 -0.25881 -0.25281 -0.04861 -0.03415 -0.02706 -0.02191 -0.00331 0.00552 0.01063 0.01303 0.01806 0.02512 0.02739 0.03053 0.03402 0.03961 0.04056 0.04229 0.04759 0.05175 0.05303 0.05819 0.05978 0.06299 0.06449 0.06811 0.07061 0.07413 0.07704 0.07847 0.08454 0.08856 0.09170 0.09482 0.09772 0.10097 0.10258 0.10795 0.10914 0.11147 0.11446 0.11600 0.12277 0.12420 0.12868 0.13380 0.13616 0.13792 0.13963 0.14312 0.14508 0.14832 0.15059 0.15366 0.15573 0.15741 0.15966 0.16482 0.16893 0.16973 0.17052 0.17380 0.17555 0.17823 0.17910 0.18129 0.18732 0.19010 0.19187 0.19344 0.19507 0.19925 0.20212 0.20386 0.20551 0.21088 0.21343 0.21360 0.21855 0.22036 0.22142 0.22442 0.22516 0.22958 0.23222 0.23595 0.23764 0.24203 0.24496 0.24762 0.25389 0.25758 0.25847 0.26045 0.26146 0.26661 0.26755 0.27158 0.27252 0.27566 0.27871 0.28008 0.28416 0.28510 0.28732 0.28983 0.29544 0.30060 0.30149 0.30419 0.30675 0.30768 0.31360 0.31408 0.31721 0.32154 0.32404 0.32619 0.32772 0.33295 0.33472 0.33913 0.34291 0.34649 0.34878 0.35007 0.35434 0.35550 0.35759 0.36024 0.36217 0.36750 0.37047 0.37144 0.37466 0.37664 0.38134 0.38452 0.39265 0.39763 0.40020 0.40127 0.40519 0.41098 0.41645 0.41854 0.42144 0.42694 0.42816 0.43245 0.43592 0.44338 0.44511 0.44685 0.45141 0.45509 0.45542 0.46233 0.47152 0.47821 0.48937 0.49295 0.50022 0.50800 0.51697 0.51876 0.52646 0.53520 0.53595 0.54523 0.54584 0.55037 0.55416 0.56071 0.56911 0.57068 0.57918 0.58416 0.58954 0.59532 0.59909 0.60304 0.61425 0.62044 0.62559 0.62850 0.63373 0.63803 0.64399 0.64823 0.65418 0.66135 0.66692 0.67152 0.67228 0.68341 0.68587 0.69287 0.69451 0.70098 0.71125 0.71446 0.72122 0.72704 0.73389 0.73563 0.73868 0.74236 0.75061 0.75433 0.75564 0.76089 0.76484 0.77290 0.77462 0.77790 0.78243 0.78606 0.79297 0.79760 0.80827 0.81279 0.81598 0.83115 0.83801 0.84303 0.84567 0.85593 0.86273 0.86799 0.88383 0.89117 0.90449 0.91561 0.92537 0.92778 0.93604 0.94469 0.94988 0.95438 0.95965 0.96335 0.97113 0.98405 0.98980 0.99421 0.99577 1.00419 1.00674 1.01376 1.02215 1.02477 1.03490 1.03593 1.04465 1.05412 1.05630 1.06280 1.06978 1.07586 1.08363 1.08883 1.09234 1.09800 1.10721 1.11995 1.12772 1.13356 1.14291 1.15296 1.15506 1.16451 1.17181 1.17846 1.18181 1.18506 1.19616 1.20436 1.21265 1.21518 1.22387 1.22972 1.23910 1.25196 1.26237 1.27123 1.27337 1.28252 1.29734 1.30519 1.30780 1.31480 1.32421 1.33669 1.34028 1.34490 1.35264 1.36661 1.36953 1.37465 1.39503 1.40758 1.40905 1.41999 1.43543 1.43925 1.44684 1.45373 1.46215 1.47244 1.47993 1.48587 1.49131 1.50193 1.50373 1.51137 1.51895 1.52852 1.53267 1.53820 1.54452 1.54951 1.55225 1.55900 1.56937 1.57520 1.57852 1.58771 1.59209 1.59609 1.60065 1.60805 1.61649 1.62518 1.62834 1.64069 1.64848 1.65142 1.65780 1.65857 1.66976 1.68535 1.69211 1.69867 1.70664 1.70872 1.71313 1.71975 1.73073 1.73230 1.73501 1.74211 1.74757 1.75558 1.75975 1.76805 1.77148 1.77539 1.77958 1.79200 1.80118 1.81872 1.82250 1.82902 1.83776 1.84282 1.84747 1.85657 1.86935 1.87868 1.89249 1.90702 1.91981 1.92481 1.93351 1.93660 1.93943 1.94332 1.94848 1.95474 1.96074 1.97098 1.98485 1.99292 2.00808 2.01184 2.02455 2.03263 2.03820 2.04975 2.06235 2.07233 2.08767 2.09790 2.09925 2.10618 2.10963 2.11793 2.13054 2.13482 2.14466 2.16416 2.16936 2.17570 2.18365 2.19336 2.19965 2.20631 2.23304 2.24499 2.25655 2.26281 2.27212 2.27691 2.30254 2.32054 2.33853 2.35694 2.38150 2.39794 2.41664 2.43348 2.44457 2.45044 2.45597 2.46487 2.47058 2.48482 2.49301 2.50078 2.51753 2.52096 2.52912 2.53483 2.54207 2.55199 2.56516 2.58042 2.58495 2.60829 2.61023 2.61734 2.63194 2.63505 2.64611 2.67073 2.68069 2.70115 2.70394 2.72022 2.72221 2.72595 2.74378 2.74852 2.75987 2.76539 2.77338 2.77662 2.78551 2.78655 2.79029 2.79570 2.80382 2.80998 2.82586 2.82882 2.83182 2.83879 2.84709 2.85110 2.86853 2.87290 2.87948 2.88611 2.89327 2.90342 2.90693 2.91662 2.92802 2.94183 2.95671 2.96595 2.97428 2.98067 2.98700 2.99951 3.01131 3.03806 3.04145 3.04496 3.05848 3.06970 3.07411 3.08459 3.11163 3.12071 3.12541 3.14325 3.15534 3.17108 3.17670 3.19156 3.19747 3.20839 3.22135 3.22892 3.23399 3.24283 3.25675 3.27448 3.31038 3.31664 3.33984 3.35792 3.36980 3.38870 3.43024 3.44130 3.45985 3.47430 3.50887 3.52694 3.57046 3.58637 3.59419 3.69565 3.70476 3.72428 3.74935 3.75268 3.77995 3.79064 3.79399 3.80225 3.80420 3.80688 3.81344 3.82179 3.82805 3.86858 3.87447 3.90488 3.95561 3.97112 3.98020 3.98660 3.99275 4.01473 4.03387 4.04962 4.07156 4.07200 4.07880 4.10293 4.11247 4.13027 4.14733 4.15243 4.21710 4.29626 4.30690 4.35387 4.45590 4.50747 4.63290 4.66944 4.85967 4.91349 4.91623 4.92841 5.00324 5.02866 5.04410 5.07397 5.09633 5.13145 5.14017 5.17054 5.18332 5.28285 5.30884 5.36804 5.37932 5.43155 5.47257 5.67045 5.70387 5.77201 5.83355 6.33141 6.34342 6.36798 6.43382 6.51882 6.73487 8.21448 17.39967 17.42467 17.54416 23.59523 23.63860 23.71882 23.81366 23.87608 23.91513 23.92971 23.93203 23.93618 23.94398 23.96443 23.98585 24.05785 24.09417 24.09796 24.18506 35.60192 35.64370 35.71411 49.87067 49.92381 49.93828 49.95761 49.96532 49.97906 66.75705 66.79003 189.33327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N 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 H H 0.603591 -0.057009 -0.081993 -0.301264 -0.086395 -0.096341 -0.129234 -0.218627 -0.220039 -0.124630 -0.091016 -0.110813 1.082853 -0.290307 -0.429135 0.310679 -0.514388 -0.338032 -0.808224 -0.520712 -0.521060 -0.345720 0.129091 0.164645 -0.155111 -0.324963 -0.255007 -0.315834 0.268677 0.159996 0.480179 0.155052 0.234485 0.182336 0.163090 0.311051 0.290142 0.173231 0.174897 0.156380 0.159867 0.177352 0.181076 0.185428 0.199920 0.188187 0.203650 -0.00000 5.3570 1.7290 8.6333 10.3063 -153.7634 -165.4029 -183.3660 0.2351 -19.2927 5.2303 13.7473 2.1079 -15.8552 0.2351 -19.2927 5.2303 146.4224 -5.9071 57.0013 -8.2388 40.7306 19.6428 -4.8961 -15.4380 49.9281 2.5707 -7008.7373 -3362.5860 -1975.6503 256.6436 -269.5730 91.5848 84.7699 -58.7193 11.9878 -1944.1772 -1755.5469 -939.1368 8.9678 -57.8087 -26.7760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction pyrimisulfan CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.0437103 RMSD=2.808e-09 Dipole=1.0162404,-0.5387138,3.8882658 Quadrupole=11.1665027,1.4576449,-12.6241476,9.8114312,-7.1525804,7.3016087 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.5870058201 -0.3137706578 -2.154457772 0 -1.2879815968 -2.9109479636 -1.8422343698 0 -2.6668482182 -2.3143026793 -3.4454092975 0 1.3381240933 3.3489296561 -0.2168003275 0 -2.941864876 -1.766586744 0.7232895915 0 -0.5210732146 -0.3117518349 -3.1608117902 0 -2.735990249 0.5853231443 -2.2715397345 0 5.0022057081 1.3013696327 2.004269245 0 2.5735070384 -2.3811014968 0.4544306496 0 -0.9306915325 -0.1826514073 -0.6570547075 0 2.9921029494 1.6289787486 0.9031972688 0 1.7624088548 -0.2403392444 0.1169139387 0 -0.4158525308 1.8478558224 0.5830892317 0 -1.3115275531 0.7961921846 0.3205352975 0 0.8761815639 2.0111064349 -0.2267627942 0 -2.4991409883 0.6578294378 1.0561389849 0 -0.7139221763 2.7563895504 1.5975357327 0 -2.7748606042 1.5968076099 2.0526226253 0 -3.4995289349 -0.4562218029 0.8141383769 0 -1.8934425188 2.6382241004 2.3250433136 0 1.9580920426 1.0659302966 0.2961593003 0 -2.2825607201 -2.052171419 -2.1715337066 0 3.9323345407 0.7984010337 1.3809337092 0 2.706594393 -1.0599137275 0.5998473424 0 3.8397420247 -0.5832766662 1.2542075791 0 -2.2106339334 -2.1763604008 1.8752887556 0 5.1178183829 2.7373256499 2.1302599439 0 1.3903745057 -2.886805222 -0.2092341956 0 0.6751935845 1.7375309051 -1.2666611919 0 -0.0266408477 3.5686004793 1.7973290576 0 0.0633023626 -0.4618858649 -0.6137076858 0 -3.6870894928 1.496286432 2.6308457624 0 -4.020290654 -0.2953478381 -0.1334389931 0 -4.2509183913 -0.4312473714 1.6128396508 0 -2.1217500081 3.3525049359 3.1081320461 0 -3.1172032645 -2.142938792 -1.4801528674 0 2.1231472238 3.3727723723 0.3563247907 0 4.60047352 -1.2474393573 1.6384318638 0 -1.9340794573 -3.2195764389 1.7171492593 0 -1.3015853882 -1.5796475141 2.0121157219 0 -2.8250829171 -2.0995101937 2.7819816835 0 4.2862092676 3.1411377356 2.7101329336 0 5.1526318455 3.2078679034 1.1463031677 0 6.056632705 2.8962404232 2.6574452544 0 0.4965559173 -2.6368534811 0.3640277332 0 1.5255511689 -3.9661595502 -0.2390259424 0 1.3179841425 -2.4893658803 -1.2222703832 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.587,-.3138,-2.1545;-1.288,-2.9109,-1.8422;-2.6668,-2.3143,-3.4454;1.3381,3.3489,-.2168;-2.9419,-1.7666,.7233;-.5211,-.3118,-3.1608;-2.736,.5853,-2.2715;5.0022,1.3014,2.0043;2.5735,-2.3811,.4544;-.9307,-.1827,-.6571;2.9921,1.629,.9032;1.7624,-.2403,.1169;-.4159,1.8479,.5831;-1.3115,.7962,.3205;.8762,2.0111,-.2268;-2.4991,.6578,1.0561;-.7139,2.7564,1.5975;-2.7749,1.5968,2.0526;-3.4995,-.4562,.8141;-1.8934,2.6382,2.325;1.9581,1.0659,.2962;-2.2826,-2.0522,-2.1715;3.9323,.7984,1.3809;2.7066,-1.0599,.5998;3.8397,-.5833,1.2542;-2.2106,-2.1764,1.8753;5.1178,2.7373,2.1303;1.3904,-2.8868,-.2092;.6752,1.7375,-1.2667;-.0266,3.5686,1.7973;.0633,-.4619,-.6137;-3.6871,1.4963,2.6308;-4.0203,-.2953,-.1334;-4.2509,-.4312,1.6128;-2.1218,3.3525,3.1081;-3.1172,-2.1429,-1.4802;2.1231,3.3728,.3563;4.6005,-1.2474,1.6384;-1.9341,-3.2196,1.7171;-1.3016,-1.5796,2.0121;-2.8251,-2.0995,2.782;4.2862,3.1411,2.7101;5.1526,3.2079,1.1463;6.0566,2.8962,2.6574;.4966,-2.6369,.364;1.5256,-3.9662,-.239;1.318,-2.4894,-1.2223; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pyrimisulfan CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 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 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 766 A 738 A 738 1174 766 109 109 3176.3608033334 47 47 47 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 -0.0634592110 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.632913 0.000000 2.614334 2.197141 0.000000 5.072108 6.980296 7.650877 0.000000 3.496820 3.259878 4.213511 6.735769 0.000000 1.465935 3.013738 2.948823 5.052169 4.802397 0.000000 1.463640 3.808536 3.128990 5.334593 3.813511 2.549785 0.000000 7.957474 8.491506 10.079011 4.748805 8.611708 7.732195 8.869890 0.000000 5.328229 4.523992 6.532575 5.899998 5.556009 5.189279 6.664934 4.675593 0.000000 1.640170 2.995982 3.915750 4.220594 2.908439 2.540325 2.540758 6.669650 4.283455 0.000000 5.838816 6.816704 8.153746 2.635957 6.839167 5.711831 6.631683 2.315211 4.056767 4.593986 0.000000 4.047604 4.502810 6.050602 3.629633 4.982701 3.995357 5.159653 4.054042 2.314014 2.802703 2.371653 0.000000 3.679455 5.411933 6.214447 2.443252 4.411869 4.323398 3.889207 5.627944 5.180435 2.434333 3.429947 3.053310 0.000000 2.726444 4.291971 5.068965 3.718313 3.063992 3.737932 2.965200 6.553884 5.020619 1.434870 4.422020 3.250376 1.406117 0.000000 3.897224 5.614265 6.451504 1.415366 5.454452 3.994576 4.388822 4.743976 4.757776 2.874459 2.428982 2.443874 1.533579 2.561567 0.000000 3.476195 4.754329 5.396817 4.856645 2.486883 4.757679 3.336885 7.588366 5.943813 2.470116 5.578556 4.455295 2.445410 1.403810 3.856164 0.000000 4.926014 6.654343 7.413308 2.802466 5.117162 5.665029 4.875657 5.912413 6.205457 3.710543 3.935452 4.159909 1.394052 2.414588 2.532181 2.807859 0.000000 4.770832 6.140080 6.748096 5.013667 3.620420 5.991832 4.441058 7.782826 6.854416 3.729582 5.880483 5.263924 2.790604 2.404674 4.324043 1.396668 2.408153 0.000000 3.534204 4.239450 4.721183 6.240585 1.426989 4.969135 3.345029 8.762707 6.380934 2.972907 6.818891 5.312317 3.856322 2.568956 5.130110 1.516724 4.323678 2.504779 0.000000 5.373463 6.966068 7.643546 4.172421 4.802829 6.378116 5.104201 7.031361 6.974701 4.216294 5.187367 5.150457 2.417097 2.783839 3.817828 2.428776 1.390863 1.391280 3.799729 0.000000 4.525132 5.561050 6.842177 2.420656 5.675841 4.471568 5.372008 3.498528 3.505112 3.288258 1.324650 1.332952 2.515820 3.280818 1.528835 4.539939 3.419195 5.076203 5.689541 4.628477 0.000000 1.872465 1.354667 1.356152 6.789863 2.982657 2.666565 2.678055 9.041648 5.530396 2.759765 7.129300 4.988137 5.126671 3.907235 5.501819 4.220057 6.307834 5.603651 3.597541 6.509257 5.813364 0.000000 6.648236 7.169364 8.748241 3.973396 7.366565 6.456991 7.606084 1.336469 3.579673 5.363290 1.342433 2.717592 4.543638 5.350004 3.659975 6.441206 5.046616 6.787863 7.558302 6.181907 2.268467 7.705239 0.000000 5.155379 5.034553 6.841891 4.688019 5.693831 5.012000 6.369725 3.580208 1.335813 3.947055 2.720970 1.340303 4.266741 4.434912 3.669450 5.500775 5.221062 6.262194 6.239097 6.149217 2.274136 5.792823 2.359209 0.000000 6.414143 6.426473 8.210881 4.887147 6.904512 6.211508 7.552269 2.337906 2.339908 5.154654 2.394948 2.392981 4.946806 5.413895 4.207943 6.462276 5.657482 7.010221 7.353550 6.662894 2.679244 7.167702 1.390563 1.392621 0.000000 4.482969 3.900113 5.342002 6.891977 1.424681 5.629715 5.009898 8.008514 4.994874 3.467837 6.518745 4.756588 4.591877 3.472999 5.610876 2.964266 5.162297 3.819240 2.397116 4.845938 5.512202 4.049366 6.843220 5.201186 6.287345 0.000000 8.521893 9.419022 10.826268 4.490973 9.339341 8.312004 9.256850 1.446102 5.956528 7.271854 2.693099 4.917197 5.814328 6.955544 4.906570 7.968445 5.856053 7.975035 9.283835 7.014666 4.017631 9.808686 2.392967 4.751336 3.664334 8.826978 0.000000 4.389669 3.137015 5.221268 6.235958 4.570863 4.358479 5.773705 5.956990 1.447753 3.591704 4.918876 2.692316 5.129059 4.598413 4.924859 5.412387 6.287935 6.524413 5.555734 6.908832 4.025151 4.247080 4.750888 2.392610 3.667057 4.221046 7.141283 0.000000 3.180183 5.078750 5.686259 2.034279 5.414966 3.036185 3.738120 5.441714 4.850658 2.576352 3.176183 2.647317 2.150379 2.711526 1.093905 4.078916 3.342355 4.789606 5.154666 4.506604 2.130559 4.891722 4.301243 3.928885 4.664257 5.789507 5.681160 4.797303 0.000000 5.755360 7.538034 8.310569 2.442858 6.173841 6.315438 5.726798 5.520186 6.630467 4.573095 3.697894 4.531282 2.141688 3.393833 2.708842 3.890399 1.082571 3.392028 5.406183 2.151518 3.529311 7.241141 4.849833 5.507057 5.699297 6.146583 5.221812 6.906989 3.637777 0.000000 2.262602 3.055021 4.347839 4.037948 3.538479 2.617589 3.417761 5.861368 3.335481 1.033380 3.905200 1.862754 2.645150 2.084641 2.631766 3.257033 3.981328 4.404850 3.838300 4.698488 2.598520 3.234023 4.531702 2.969402 4.214895 3.782236 6.581219 2.793735 2.374488 4.697447 0.000000 5.530442 6.722193 7.244471 6.065818 3.852333 6.843680 5.076202 8.714037 7.678931 4.607261 6.900289 6.247620 3.875293 3.386881 5.408735 2.143346 3.390474 1.084716 2.673554 2.148187 6.124054 6.134093 7.752738 7.179019 7.929244 4.029779 8.906019 7.284105 5.854765 4.288137 5.331698 0.000000 3.163184 4.150525 4.108179 6.480765 2.015324 4.627070 2.645087 9.408759 6.940758 3.135681 7.345156 5.788378 4.254258 2.955495 5.413306 2.153495 4.820938 3.148049 1.093150 4.378751 6.146437 3.203118 8.169079 6.809791 7.986775 3.293638 9.890727 5.999724 5.240645 5.882789 4.115109 3.310928 0.000000 4.615491 5.183189 5.625038 6.991045 2.070761 6.059189 4.291483 9.422074 7.191427 4.029656 7.563695 6.199544 4.578474 3.437539 5.969622 2.136522 4.761471 2.546598 1.096874 3.935299 6.521273 4.563256 8.278372 7.058921 8.100032 2.697603 9.903575 6.416689 6.104237 5.820424 4.854993 2.251583 1.766677 0.000000 6.436022 8.026963 8.680941 4.798533 5.706589 7.435630 6.080745 7.495093 7.871583 5.300244 5.829560 6.078043 3.398514 3.868060 4.680648 3.407987 2.149240 2.150146 4.654791 1.084228 5.457172 7.557199 6.794012 7.005272 7.380163 5.665347 7.331168 7.891066 5.437817 2.480803 5.759872 2.474598 5.236322 4.591954 0.000000 2.478315 2.016679 2.023467 7.183775 2.242218 3.594127 2.866187 9.483104 6.015274 3.049762 7.565140 5.475502 5.242204 3.891199 5.896965 3.828718 6.265089 5.155910 2.873145 6.231904 6.261849 1.087600 8.156793 6.278213 7.635991 3.475913 10.230721 4.742028 5.430092 7.274280 3.700308 5.519877 2.458210 3.712385 7.227945 0.000000 5.801712 7.480281 8.351051 0.972267 7.225097 5.739152 6.187630 3.910934 5.772306 4.795196 2.023603 3.638959 2.970406 4.293837 1.936246 5.406126 3.157451 5.479230 6.818011 4.533035 2.313522 7.431712 3.309134 4.477546 4.404908 7.202901 3.538177 6.327648 2.721152 2.595463 4.459656 6.515635 7.171946 7.528486 5.058854 7.826685 0.000000 7.317284 7.039617 8.932950 5.933921 7.615371 7.080854 8.512966 2.606080 2.606845 6.082501 3.376567 3.374000 5.988166 6.392577 5.288423 7.373848 6.653955 7.915608 8.180191 7.598734 3.759728 7.908198 2.167528 2.168087 1.080487 6.878240 4.048196 4.050448 5.723411 6.680545 5.125929 8.786161 8.852321 8.888980 8.276944 8.371979 5.396971 0.000000 4.853196 3.630689 5.292304 7.588989 2.028440 5.852054 5.570454 8.284530 4.755611 3.983283 6.959761 5.010053 5.410173 4.297034 6.247912 3.973727 6.100431 4.900715 3.301846 5.889398 5.961022 4.075062 7.118427 5.239118 6.364071 1.090775 9.240379 3.856642 6.346995 7.051532 4.126413 5.113438 4.040800 3.626762 6.720291 3.575146 7.859516 6.826119 0.000000 4.363971 4.077813 5.673468 6.018887 2.094406 5.382930 5.009423 6.930953 4.252652 3.035396 5.473641 3.843644 3.817646 2.916532 4.759071 2.711888 4.395275 3.501721 2.743755 4.270674 4.535315 4.323021 5.783375 4.281370 5.291543 1.095973 7.736857 3.726889 5.065738 5.308114 3.163425 3.941424 3.693804 3.190111 5.118598 3.976142 6.244750 5.923200 1.782252 0.000000 5.393527 4.940090 6.233103 7.484015 2.088705 6.619768 5.723141 8.569555 5.885708 4.369215 7.160385 5.621760 5.120666 4.090802 6.296751 3.269204 5.425834 3.767924 2.650977 4.850038 6.251247 4.983361 7.484886 6.036715 7.003781 1.097973 9.322521 5.228507 6.585312 6.397523 4.749241 3.700764 3.630868 2.486564 5.506861 4.272354 7.766252 7.561258 1.783901 1.784375 0.000000 8.372293 9.403371 10.770215 4.159486 8.959819 8.336690 8.981121 2.096578 6.206180 7.042839 2.688188 4.952650 5.320364 6.522546 4.640110 7.412388 5.136849 7.257822 8.783707 6.212030 3.943841 9.692774 2.716692 4.959569 4.023719 8.436926 1.091279 7.296894 5.551976 4.429064 6.470134 8.141579 9.428323 9.319256 6.423786 10.014513 3.205137 4.528456 8.951910 7.348230 8.834027 0.000000 8.289733 9.372981 10.617083 4.053199 9.510258 7.945432 8.988312 2.096060 6.194122 7.194063 2.686983 4.944025 5.759762 6.948628 4.648180 8.066006 5.901178 8.140152 9.401903 7.166665 3.939001 9.693201 2.711034 4.949310 4.013490 9.150903 1.091235 7.289520 5.294501 5.232478 6.516595 9.125462 9.902160 10.093937 7.535670 10.194095 3.135129 4.516285 9.584330 8.082503 9.720475 1.789051 0.000000 9.585603 10.388162 11.853004 5.543513 10.317746 9.349307 10.341443 2.020413 6.695952 8.323952 3.751624 5.893453 6.877145 8.010065 5.994931 8.987543 6.854442 8.947045 10.293542 7.961203 5.071858 10.832727 3.247007 5.577421 4.357834 9.730917 1.088371 7.964636 6.760259 6.180460 7.609038 9.843815 10.932505 10.881589 8.203489 11.254879 4.581981 4.508755 10.106377 8.636747 10.191070 1.788058 1.788262 0.000000 4.010076 2.850841 4.962154 6.072495 3.564992 4.343519 5.270483 6.204907 2.094590 3.017077 4.971497 2.721531 4.581822 3.880317 4.700711 4.506457 5.663380 5.610473 4.574544 6.114255 3.981369 3.807153 4.963834 2.725183 4.023244 3.134460 7.304618 1.090879 4.671862 6.390285 2.423667 6.302714 5.111949 5.381704 7.089291 4.087078 6.225870 4.516272 2.842269 2.658419 4.143492 7.297319 7.513439 8.172475 0.000000 5.166898 3.405835 5.530437 7.317524 5.071684 5.106878 6.558036 6.698236 2.022746 4.530211 5.895848 3.750271 6.184472 5.571545 6.012449 6.265531 7.319895 7.395390 6.219345 7.866502 5.078921 4.679707 5.578343 3.247281 4.362238 4.651106 7.965840 1.088194 5.857579 7.957930 3.815559 8.077506 6.651494 7.020870 8.835673 5.140010 7.387252 4.513473 4.043891 4.330794 5.615949 8.175111 8.157299 8.718531 1.785934 0.000000 3.747153 2.711668 4.566386 5.924278 4.738557 3.447039 5.195131 6.193038 2.097471 3.270618 4.927580 2.655004 5.007695 4.482128 4.630386 5.446690 6.292686 6.646286 5.611512 7.013478 3.918609 3.749155 4.941752 2.700312 4.015642 4.705740 7.279870 1.090615 4.275723 6.901084 2.460742 7.468781 5.873368 6.579238 8.044353 4.456165 6.124126 4.527774 4.444020 4.260397 5.775035 7.481760 7.264512 8.155473 1.792439 1.786274 0.000000 C16H19F2N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.304,-.358,-1.3999;-2.8872,-2.3501,.2198;-4.4378,-1.8618,-1.2583;2.2543,1.7411,-2.1363;-2.9294,.41,1.9537;-1.7658,-1.3094,-2.3767;-2.9976,.8559,-1.833;5.4507,-.7471,.3422;1.4523,-2.952,1.3481;-1.1419,.027,-.3084;3.4483,.0629,-.4913;1.4215,-1.0579,.0192;.502,1.818,-.4354;-.7458,1.3645,.0279;1.365,.9556,-1.3646;-1.538,2.1624,.8684;.9565,3.0755,-.0413;-1.0598,3.4243,1.2283;-2.8904,1.7229,1.3959;.1756,3.8813,.7805;2.1346,-.0921,-.5601;-3.5424,-1.3322,-.3883;4.1224,-.8451,.2322;2.1049,-1.9573,.7406;3.489,-1.8984,.8825;-2.0298,.2046,3.0392;6.1233,.3356,-.3409;.0114,-3.0116,1.2206;.7083,.4212,-2.0573;1.9153,3.4268,-.401;-.3801,-.6689,-.2504;-1.6614,4.047,1.8818;-3.6262,1.7175,.5875;-3.2271,2.4504,2.1447;.5328,4.861,1.0776;-4.0323,-.6947,.3442;3.1449,1.5989,-1.7733;4.0364,-2.628,1.4618;-2.2354,-.7914,3.4334;-.9842,.2545,2.7144;-2.1905,.9468,3.8322;5.7765,1.3007,.032;5.9619,.2694,-1.4181;7.1779,.1992,-.1088;-.4476,-2.1344,1.6789;-.2807,-3.9107,1.7594;-.2792,-3.0909,.1724; 0.2446433 0.1251222 0.1075321 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= 738 RedAO= T EigKep= 1.90D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.25D-07 NBFU= 734 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= 758 756 756 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.04371025195 -1835.04371025 1 1.829137678954e+03 -1.066558511461e+04 3.825098602808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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 4.8804 254.05 0.0257 0.000 107 111 0.11930 108 110 0.23672 108 111 -0.10216 109 110 0.58480 109 111 0.19811 109 113 0.11200 -1834.86435933 2 Singlet-A 4.9405 250.95 0.0536 0.000 107 110 -0.21933 108 110 0.44314 109 110 -0.36434 109 111 0.24613 109 113 0.17900 3 Singlet-A 5.2344 236.86 0.0924 0.000 107 110 0.57482 108 110 0.35979 109 113 -0.13584 4 Singlet-A 5.2642 235.52 0.0811 0.000 106 110 0.20214 107 110 0.24357 107 112 0.10602 108 110 -0.31171 108 111 -0.13333 108 112 -0.12792 108 113 0.17391 109 111 0.42440 5 Singlet-A 5.3688 230.93 0.0492 0.000 104 110 0.13230 105 110 0.31930 106 110 -0.13873 107 110 0.11606 107 111 0.29468 108 112 -0.29472 109 111 -0.18500 109 112 0.16220 109 113 0.24456 6 Singlet-A 5.3953 229.80 0.0358 0.000 104 110 -0.24754 105 110 0.16530 106 110 0.40172 106 111 -0.14322 107 110 -0.11298 108 111 0.23209 109 112 0.31501 109 113 -0.13159 7 Singlet-A 5.4458 227.67 0.0171 0.000 104 110 0.50708 106 111 -0.14887 107 111 -0.11632 108 111 0.20178 109 111 0.21159 109 112 0.17151 109 113 -0.18194 8 Singlet-A 5.5092 225.05 0.0286 0.000 104 110 0.30357 106 110 0.42174 108 111 -0.29507 109 111 -0.27078 109 113 0.13708 9 Singlet-A 5.5850 221.99 0.0050 0.000 104 110 -0.10538 105 110 -0.11376 106 110 -0.21340 106 111 -0.14211 107 111 -0.25535 107 112 0.11795 108 111 -0.15848 109 112 0.48626 109 113 0.20982 10 Singlet-A 5.6517 219.37 0.0069 0.000 106 111 0.49863 106 112 0.13315 106 113 0.17311 107 112 0.24197 108 111 0.18420 108 113 0.18207 109 112 0.16577 109 113 -0.11762 PT73239.600S 2022-06-15T05:25:13.000 -89.08914 -24.72516 -24.72429 -19.17902 -19.17866 -19.14683 -19.14485 -19.13577 -19.13304 -14.35770 -14.33294 -14.33175 -10.37504 -10.29642 -10.29589 -10.27324 -10.24874 -10.23496 -10.22524 -10.22253 -10.22210 -10.20855 -10.19967 -10.19540 -10.18907 -10.18220 -10.18179 -10.18131 -8.15098 -6.11383 -6.11350 -6.11172 -1.29669 -1.23813 -1.14652 -1.10467 -1.09966 -1.04654 -1.04254 -1.03797 -1.00055 -0.95810 -0.90575 -0.86868 -0.82212 -0.79191 -0.78009 -0.75615 -0.74682 -0.72614 -0.71745 -0.70431 -0.67525 -0.65849 -0.64720 -0.62961 -0.61021 -0.60126 -0.58761 -0.58473 -0.58310 -0.56890 -0.56464 -0.54543 -0.53327 -0.51591 -0.50923 -0.50724 -0.49792 -0.49352 -0.48561 -0.48390 -0.48047 -0.47910 -0.47043 -0.46980 -0.46303 -0.46060 -0.45090 -0.44592 -0.44202 -0.43886 -0.42530 -0.42332 -0.42041 -0.40988 -0.40129 -0.38949 -0.38245 -0.37780 -0.37478 -0.37356 -0.37019 -0.36704 -0.36493 -0.35548 -0.35082 -0.34131 -0.33460 -0.32850 -0.32575 -0.31681 -0.30259 -0.29517 -0.29115 -0.27214 -0.26271 -0.25881 -0.25281 -0.04861 -0.03415 -0.02706 -0.02191 -0.00331 0.00552 0.01063 0.01303 0.01806 0.02512 0.02739 0.03053 0.03402 0.03961 0.04056 0.04229 0.04759 0.05175 0.05303 0.05819 0.05978 0.06299 0.06449 0.06811 0.07061 0.07413 0.07704 0.07847 0.08454 0.08856 0.09170 0.09482 0.09772 0.10097 0.10258 0.10795 0.10914 0.11147 0.11446 0.11600 0.12277 0.12420 0.12868 0.13380 0.13616 0.13792 0.13963 0.14312 0.14508 0.14832 0.15059 0.15366 0.15573 0.15741 0.15966 0.16482 0.16893 0.16973 0.17052 0.17380 0.17555 0.17823 0.17910 0.18129 0.18732 0.19010 0.19187 0.19344 0.19507 0.19925 0.20212 0.20386 0.20551 0.21088 0.21343 0.21360 0.21855 0.22036 0.22142 0.22442 0.22516 0.22958 0.23222 0.23595 0.23764 0.24203 0.24496 0.24762 0.25389 0.25758 0.25847 0.26045 0.26146 0.26661 0.26755 0.27158 0.27252 0.27566 0.27871 0.28008 0.28416 0.28510 0.28732 0.28983 0.29544 0.30060 0.30149 0.30419 0.30675 0.30768 0.31360 0.31408 0.31721 0.32154 0.32404 0.32619 0.32772 0.33295 0.33472 0.33913 0.34291 0.34649 0.34878 0.35007 0.35434 0.35550 0.35759 0.36024 0.36217 0.36750 0.37047 0.37144 0.37466 0.37664 0.38134 0.38452 0.39265 0.39763 0.40020 0.40127 0.40519 0.41098 0.41645 0.41854 0.42144 0.42694 0.42816 0.43245 0.43592 0.44338 0.44511 0.44685 0.45141 0.45509 0.45542 0.46233 0.47152 0.47821 0.48937 0.49295 0.50022 0.50800 0.51697 0.51876 0.52646 0.53520 0.53595 0.54523 0.54584 0.55037 0.55416 0.56071 0.56911 0.57068 0.57918 0.58416 0.58954 0.59532 0.59909 0.60304 0.61425 0.62044 0.62559 0.62850 0.63373 0.63803 0.64399 0.64823 0.65418 0.66135 0.66692 0.67152 0.67228 0.68341 0.68587 0.69287 0.69451 0.70098 0.71125 0.71446 0.72122 0.72704 0.73389 0.73563 0.73868 0.74236 0.75061 0.75433 0.75564 0.76089 0.76484 0.77290 0.77462 0.77790 0.78243 0.78606 0.79297 0.79760 0.80827 0.81279 0.81598 0.83115 0.83801 0.84303 0.84567 0.85593 0.86273 0.86799 0.88383 0.89117 0.90449 0.91561 0.92537 0.92778 0.93604 0.94469 0.94988 0.95438 0.95965 0.96335 0.97113 0.98405 0.98980 0.99421 0.99577 1.00419 1.00674 1.01376 1.02215 1.02477 1.03490 1.03593 1.04465 1.05412 1.05630 1.06280 1.06978 1.07586 1.08363 1.08883 1.09234 1.09800 1.10721 1.11995 1.12772 1.13356 1.14291 1.15296 1.15506 1.16451 1.17181 1.17846 1.18181 1.18506 1.19616 1.20436 1.21265 1.21518 1.22387 1.22972 1.23910 1.25196 1.26237 1.27123 1.27337 1.28252 1.29734 1.30519 1.30780 1.31480 1.32421 1.33669 1.34028 1.34490 1.35264 1.36661 1.36953 1.37465 1.39503 1.40758 1.40905 1.41999 1.43543 1.43925 1.44684 1.45373 1.46215 1.47244 1.47993 1.48587 1.49131 1.50193 1.50373 1.51137 1.51895 1.52852 1.53267 1.53820 1.54452 1.54951 1.55225 1.55900 1.56937 1.57520 1.57852 1.58771 1.59209 1.59609 1.60065 1.60805 1.61649 1.62518 1.62834 1.64069 1.64848 1.65142 1.65780 1.65857 1.66976 1.68535 1.69211 1.69867 1.70664 1.70872 1.71313 1.71975 1.73073 1.73230 1.73501 1.74211 1.74757 1.75558 1.75975 1.76805 1.77148 1.77539 1.77958 1.79200 1.80118 1.81872 1.82250 1.82902 1.83776 1.84282 1.84747 1.85657 1.86935 1.87868 1.89249 1.90702 1.91981 1.92481 1.93351 1.93660 1.93943 1.94332 1.94848 1.95474 1.96074 1.97098 1.98485 1.99292 2.00808 2.01184 2.02455 2.03263 2.03820 2.04975 2.06235 2.07233 2.08767 2.09790 2.09925 2.10618 2.10963 2.11793 2.13054 2.13482 2.14466 2.16416 2.16936 2.17570 2.18365 2.19336 2.19965 2.20631 2.23304 2.24499 2.25655 2.26281 2.27212 2.27691 2.30254 2.32054 2.33853 2.35694 2.38150 2.39794 2.41664 2.43348 2.44457 2.45044 2.45597 2.46487 2.47058 2.48482 2.49301 2.50078 2.51753 2.52096 2.52912 2.53483 2.54207 2.55199 2.56516 2.58042 2.58495 2.60829 2.61023 2.61734 2.63194 2.63505 2.64611 2.67073 2.68069 2.70115 2.70394 2.72022 2.72221 2.72595 2.74378 2.74852 2.75987 2.76539 2.77338 2.77662 2.78551 2.78655 2.79029 2.79570 2.80382 2.80998 2.82586 2.82882 2.83182 2.83879 2.84709 2.85110 2.86853 2.87290 2.87948 2.88611 2.89327 2.90342 2.90693 2.91662 2.92802 2.94183 2.95671 2.96595 2.97428 2.98067 2.98700 2.99951 3.01131 3.03806 3.04145 3.04496 3.05848 3.06970 3.07411 3.08459 3.11163 3.12071 3.12541 3.14325 3.15534 3.17108 3.17670 3.19156 3.19747 3.20839 3.22135 3.22892 3.23399 3.24283 3.25675 3.27448 3.31038 3.31664 3.33984 3.35792 3.36980 3.38870 3.43024 3.44130 3.45985 3.47430 3.50887 3.52694 3.57046 3.58637 3.59419 3.69565 3.70476 3.72428 3.74935 3.75268 3.77995 3.79064 3.79399 3.80225 3.80420 3.80688 3.81344 3.82179 3.82805 3.86858 3.87447 3.90488 3.95561 3.97112 3.98020 3.98660 3.99275 4.01473 4.03387 4.04962 4.07156 4.07200 4.07880 4.10293 4.11247 4.13027 4.14733 4.15243 4.21710 4.29626 4.30690 4.35387 4.45590 4.50747 4.63290 4.66944 4.85967 4.91349 4.91623 4.92841 5.00324 5.02866 5.04410 5.07397 5.09633 5.13145 5.14017 5.17054 5.18332 5.28285 5.30884 5.36804 5.37932 5.43155 5.47257 5.67045 5.70387 5.77201 5.83355 6.33141 6.34342 6.36798 6.43382 6.51882 6.73487 8.21448 17.39967 17.42467 17.54416 23.59523 23.63860 23.71882 23.81366 23.87608 23.91513 23.92971 23.93203 23.93618 23.94398 23.96443 23.98585 24.05785 24.09417 24.09796 24.18506 35.60192 35.64370 35.71411 49.87067 49.92381 49.93828 49.95761 49.96532 49.97906 66.75705 66.79003 189.33327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N 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 H H 0.603591 -0.057009 -0.081993 -0.301264 -0.086395 -0.096341 -0.129234 -0.218627 -0.220039 -0.124630 -0.091016 -0.110813 1.082853 -0.290307 -0.429135 0.310679 -0.514388 -0.338032 -0.808224 -0.520712 -0.521060 -0.345720 0.129091 0.164645 -0.155111 -0.324963 -0.255007 -0.315834 0.268677 0.159996 0.480179 0.155052 0.234485 0.182336 0.163090 0.311051 0.290142 0.173231 0.174897 0.156380 0.159867 0.177352 0.181076 0.185428 0.199920 0.188187 0.203650 -0.00000 5.3570 1.7290 8.6333 10.3063 -153.7634 -165.4029 -183.3660 0.2351 -19.2927 5.2303 13.7473 2.1079 -15.8552 0.2351 -19.2927 5.2303 146.4224 -5.9071 57.0013 -8.2388 40.7306 19.6428 -4.8961 -15.4380 49.9281 2.5707 -7008.7373 -3362.5860 -1975.6503 256.6436 -269.5730 91.5848 84.7699 -58.7193 11.9878 -1944.1772 -1755.5469 -939.1368 8.9678 -57.8087 -26.7760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum pyrimisulfan CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.0437103 RMSD=3.105e-09 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.5870058201 -0.3137706578 -2.154457772 0 -1.2879815968 -2.9109479636 -1.8422343698 0 -2.6668482182 -2.3143026793 -3.4454092975 0 1.3381240933 3.3489296561 -0.2168003275 0 -2.941864876 -1.766586744 0.7232895915 0 -0.5210732146 -0.3117518349 -3.1608117902 0 -2.735990249 0.5853231443 -2.2715397345 0 5.0022057081 1.3013696327 2.004269245 0 2.5735070384 -2.3811014968 0.4544306496 0 -0.9306915325 -0.1826514073 -0.6570547075 0 2.9921029494 1.6289787486 0.9031972688 0 1.7624088548 -0.2403392444 0.1169139387 0 -0.4158525308 1.8478558224 0.5830892317 0 -1.3115275531 0.7961921846 0.3205352975 0 0.8761815639 2.0111064349 -0.2267627942 0 -2.4991409883 0.6578294378 1.0561389849 0 -0.7139221763 2.7563895504 1.5975357327 0 -2.7748606042 1.5968076099 2.0526226253 0 -3.4995289349 -0.4562218029 0.8141383769 0 -1.8934425188 2.6382241004 2.3250433136 0 1.9580920426 1.0659302966 0.2961593003 0 -2.2825607201 -2.052171419 -2.1715337066 0 3.9323345407 0.7984010337 1.3809337092 0 2.706594393 -1.0599137275 0.5998473424 0 3.8397420247 -0.5832766662 1.2542075791 0 -2.2106339334 -2.1763604008 1.8752887556 0 5.1178183829 2.7373256499 2.1302599439 0 1.3903745057 -2.886805222 -0.2092341956 0 0.6751935845 1.7375309051 -1.2666611919 0 -0.0266408477 3.5686004793 1.7973290576 0 0.0633023626 -0.4618858649 -0.6137076858 0 -3.6870894928 1.496286432 2.6308457624 0 -4.020290654 -0.2953478381 -0.1334389931 0 -4.2509183913 -0.4312473714 1.6128396508 0 -2.1217500081 3.3525049359 3.1081320461 0 -3.1172032645 -2.142938792 -1.4801528674 0 2.1231472238 3.3727723723 0.3563247907 0 4.60047352 -1.2474393573 1.6384318638 0 -1.9340794573 -3.2195764389 1.7171492593 0 -1.3015853882 -1.5796475141 2.0121157219 0 -2.8250829171 -2.0995101937 2.7819816835 0 4.2862092676 3.1411377356 2.7101329336 0 5.1526318455 3.2078679034 1.1463031677 0 6.056632705 2.8962404232 2.6574452544 0 0.4965559173 -2.6368534811 0.3640277332 0 1.5255511689 -3.9661595502 -0.2390259424 0 1.3179841425 -2.4893658803 -1.2222703832 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.587,-.3138,-2.1545;-1.288,-2.9109,-1.8422;-2.6668,-2.3143,-3.4454;1.3381,3.3489,-.2168;-2.9419,-1.7666,.7233;-.5211,-.3118,-3.1608;-2.736,.5853,-2.2715;5.0022,1.3014,2.0043;2.5735,-2.3811,.4544;-.9307,-.1827,-.6571;2.9921,1.629,.9032;1.7624,-.2403,.1169;-.4159,1.8479,.5831;-1.3115,.7962,.3205;.8762,2.0111,-.2268;-2.4991,.6578,1.0561;-.7139,2.7564,1.5975;-2.7749,1.5968,2.0526;-3.4995,-.4562,.8141;-1.8934,2.6382,2.325;1.9581,1.0659,.2962;-2.2826,-2.0522,-2.1715;3.9323,.7984,1.3809;2.7066,-1.0599,.5998;3.8397,-.5833,1.2542;-2.2106,-2.1764,1.8753;5.1178,2.7373,2.1303;1.3904,-2.8868,-.2092;.6752,1.7375,-1.2667;-.0266,3.5686,1.7973;.0633,-.4619,-.6137;-3.6871,1.4963,2.6308;-4.0203,-.2953,-.1334;-4.2509,-.4312,1.6128;-2.1218,3.3525,3.1081;-3.1172,-2.1429,-1.4802;2.1231,3.3728,.3563;4.6005,-1.2474,1.6384;-1.9341,-3.2196,1.7171;-1.3016,-1.5796,2.0121;-2.8251,-2.0995,2.782;4.2862,3.1411,2.7101;5.1526,3.2079,1.1463;6.0566,2.8962,2.6574;.4966,-2.6369,.364;1.5256,-3.9662,-.239;1.318,-2.4894,-1.2223; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrimisulfan CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 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 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1439 A 1271 A 1271 1847 1439 109 109 3176.3608033334 47 47 47 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 -0.0634592110 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.632913 0.000000 2.614334 2.197141 0.000000 5.072108 6.980296 7.650877 0.000000 3.496820 3.259878 4.213511 6.735769 0.000000 1.465935 3.013738 2.948823 5.052169 4.802397 0.000000 1.463640 3.808536 3.128990 5.334593 3.813511 2.549785 0.000000 7.957474 8.491506 10.079011 4.748805 8.611708 7.732195 8.869890 0.000000 5.328229 4.523992 6.532575 5.899998 5.556009 5.189279 6.664934 4.675593 0.000000 1.640170 2.995982 3.915750 4.220594 2.908439 2.540325 2.540758 6.669650 4.283455 0.000000 5.838816 6.816704 8.153746 2.635957 6.839167 5.711831 6.631683 2.315211 4.056767 4.593986 0.000000 4.047604 4.502810 6.050602 3.629633 4.982701 3.995357 5.159653 4.054042 2.314014 2.802703 2.371653 0.000000 3.679455 5.411933 6.214447 2.443252 4.411869 4.323398 3.889207 5.627944 5.180435 2.434333 3.429947 3.053310 0.000000 2.726444 4.291971 5.068965 3.718313 3.063992 3.737932 2.965200 6.553884 5.020619 1.434870 4.422020 3.250376 1.406117 0.000000 3.897224 5.614265 6.451504 1.415366 5.454452 3.994576 4.388822 4.743976 4.757776 2.874459 2.428982 2.443874 1.533579 2.561567 0.000000 3.476195 4.754329 5.396817 4.856645 2.486883 4.757679 3.336885 7.588366 5.943813 2.470116 5.578556 4.455295 2.445410 1.403810 3.856164 0.000000 4.926014 6.654343 7.413308 2.802466 5.117162 5.665029 4.875657 5.912413 6.205457 3.710543 3.935452 4.159909 1.394052 2.414588 2.532181 2.807859 0.000000 4.770832 6.140080 6.748096 5.013667 3.620420 5.991832 4.441058 7.782826 6.854416 3.729582 5.880483 5.263924 2.790604 2.404674 4.324043 1.396668 2.408153 0.000000 3.534204 4.239450 4.721183 6.240585 1.426989 4.969135 3.345029 8.762707 6.380934 2.972907 6.818891 5.312317 3.856322 2.568956 5.130110 1.516724 4.323678 2.504779 0.000000 5.373463 6.966068 7.643546 4.172421 4.802829 6.378116 5.104201 7.031361 6.974701 4.216294 5.187367 5.150457 2.417097 2.783839 3.817828 2.428776 1.390863 1.391280 3.799729 0.000000 4.525132 5.561050 6.842177 2.420656 5.675841 4.471568 5.372008 3.498528 3.505112 3.288258 1.324650 1.332952 2.515820 3.280818 1.528835 4.539939 3.419195 5.076203 5.689541 4.628477 0.000000 1.872465 1.354667 1.356152 6.789863 2.982657 2.666565 2.678055 9.041648 5.530396 2.759765 7.129300 4.988137 5.126671 3.907235 5.501819 4.220057 6.307834 5.603651 3.597541 6.509257 5.813364 0.000000 6.648236 7.169364 8.748241 3.973396 7.366565 6.456991 7.606084 1.336469 3.579673 5.363290 1.342433 2.717592 4.543638 5.350004 3.659975 6.441206 5.046616 6.787863 7.558302 6.181907 2.268467 7.705239 0.000000 5.155379 5.034553 6.841891 4.688019 5.693831 5.012000 6.369725 3.580208 1.335813 3.947055 2.720970 1.340303 4.266741 4.434912 3.669450 5.500775 5.221062 6.262194 6.239097 6.149217 2.274136 5.792823 2.359209 0.000000 6.414143 6.426473 8.210881 4.887147 6.904512 6.211508 7.552269 2.337906 2.339908 5.154654 2.394948 2.392981 4.946806 5.413895 4.207943 6.462276 5.657482 7.010221 7.353550 6.662894 2.679244 7.167702 1.390563 1.392621 0.000000 4.482969 3.900113 5.342002 6.891977 1.424681 5.629715 5.009898 8.008514 4.994874 3.467837 6.518745 4.756588 4.591877 3.472999 5.610876 2.964266 5.162297 3.819240 2.397116 4.845938 5.512202 4.049366 6.843220 5.201186 6.287345 0.000000 8.521893 9.419022 10.826268 4.490973 9.339341 8.312004 9.256850 1.446102 5.956528 7.271854 2.693099 4.917197 5.814328 6.955544 4.906570 7.968445 5.856053 7.975035 9.283835 7.014666 4.017631 9.808686 2.392967 4.751336 3.664334 8.826978 0.000000 4.389669 3.137015 5.221268 6.235958 4.570863 4.358479 5.773705 5.956990 1.447753 3.591704 4.918876 2.692316 5.129059 4.598413 4.924859 5.412387 6.287935 6.524413 5.555734 6.908832 4.025151 4.247080 4.750888 2.392610 3.667057 4.221046 7.141283 0.000000 3.180183 5.078750 5.686259 2.034279 5.414966 3.036185 3.738120 5.441714 4.850658 2.576352 3.176183 2.647317 2.150379 2.711526 1.093905 4.078916 3.342355 4.789606 5.154666 4.506604 2.130559 4.891722 4.301243 3.928885 4.664257 5.789507 5.681160 4.797303 0.000000 5.755360 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7.013478 3.918609 3.749155 4.941752 2.700312 4.015642 4.705740 7.279870 1.090615 4.275723 6.901084 2.460742 7.468781 5.873368 6.579238 8.044353 4.456165 6.124126 4.527774 4.444020 4.260397 5.775035 7.481760 7.264512 8.155473 1.792439 1.786274 0.000000 C16H19F2N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.304,-.358,-1.3999;-2.8872,-2.3501,.2198;-4.4378,-1.8618,-1.2583;2.2543,1.7411,-2.1363;-2.9294,.41,1.9537;-1.7658,-1.3094,-2.3767;-2.9976,.8559,-1.833;5.4507,-.7471,.3422;1.4523,-2.952,1.3481;-1.1419,.027,-.3084;3.4483,.0629,-.4913;1.4215,-1.0579,.0192;.502,1.818,-.4354;-.7458,1.3645,.0279;1.365,.9556,-1.3646;-1.538,2.1624,.8684;.9565,3.0755,-.0413;-1.0598,3.4243,1.2283;-2.8904,1.7229,1.3959;.1756,3.8813,.7805;2.1346,-.0921,-.5601;-3.5424,-1.3322,-.3883;4.1224,-.8451,.2322;2.1049,-1.9573,.7406;3.489,-1.8984,.8825;-2.0298,.2046,3.0392;6.1233,.3356,-.3409;.0114,-3.0116,1.2206;.7083,.4212,-2.0573;1.9153,3.4268,-.401;-.3801,-.6689,-.2504;-1.6614,4.047,1.8818;-3.6262,1.7175,.5875;-3.2271,2.4504,2.1447;.5328,4.861,1.0776;-4.0323,-.6947,.3442;3.1449,1.5989,-1.7733;4.0364,-2.628,1.4618;-2.2354,-.7914,3.4334;-.9842,.2545,2.7144;-2.1905,.9468,3.8322;5.7765,1.3007,.032;5.9619,.2694,-1.4181;7.1779,.1992,-.1088;-.4476,-2.1344,1.6789;-.2807,-3.9107,1.7594;-.2792,-3.0909,.1724; 0.2446433 0.1251222 0.1075321 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= 1271 RedAO= T EigKep= 1.21D-06 NBF= 1271 NBsUse= 1266 1.00D-06 EigRej= 6.78D-07 NBFU= 1266 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= 1416 1416 1416 1416 1416 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.04909366591 -1835.18837511974 -0.139281453836 -1835.18505319777 0.003321921972 -1835.19124622852 -0.006193030747 -1835.19136581325 -0.000119584728 -1835.19138115115 -0.000015337909 -1835.19138348877 -0.000002337614 -1835.19138370177 -0.000000213005 -1835.19138372553 -0.000000023760 -1835.19138372710 -0.000000001571 -1835.19138372702 0.000000000086 -1835.19138372724 -0.000000000221 -1835.19138373 12 1.828536492829e+03 -1.066617733914e+04 3.826144339986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242543859 LenY= 4240471699 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.31818 0.32279 0.32516 0.32962 0.33027 0.33326 0.33711 0.33981 0.34181 0.34528 0.34673 0.34853 0.35108 0.35347 0.35382 0.35857 0.36260 0.36433 0.36476 0.37133 0.37620 0.37708 0.38051 0.38119 0.38710 0.38941 0.39103 0.39493 0.39742 0.39967 0.40172 0.40357 0.40708 0.41058 0.41249 0.41838 0.42381 0.42584 0.42719 0.42940 0.43557 0.43702 0.44114 0.44390 0.44667 0.45240 0.45652 0.45961 0.46385 0.46481 0.46623 0.47233 0.47696 0.47822 0.48099 0.48471 0.48699 0.49135 0.49601 0.50004 0.50154 0.50382 0.50811 0.51520 0.51854 0.52078 0.52416 0.52872 0.53099 0.53175 0.53779 0.53919 0.54467 0.54691 0.55618 0.55744 0.56350 0.56949 0.57454 0.57618 0.58235 0.58613 0.58819 0.59067 0.59175 0.59322 0.59575 0.60168 0.60316 0.60851 0.61130 0.61311 0.61910 0.62517 0.63135 0.63328 0.63576 0.64140 0.64506 0.64847 0.65169 0.65411 0.65726 0.66461 0.66687 0.66869 0.67400 0.67414 0.67816 0.68673 0.68682 0.69106 0.69265 0.69390 0.70109 0.70221 0.70676 0.70889 0.71561 0.72015 0.72342 0.72687 0.72910 0.73687 0.74450 0.74652 0.74806 0.75192 0.75522 0.75765 0.76114 0.76706 0.76934 0.77132 0.77508 0.77871 0.78451 0.79123 0.79558 0.79962 0.80225 0.80788 0.81184 0.81448 0.81857 0.82264 0.82902 0.83150 0.83742 0.84105 0.84906 0.85264 0.85308 0.85711 0.86557 0.86821 0.87236 0.88227 0.88478 0.88648 0.89027 0.89787 0.89966 0.90238 0.90978 0.91579 0.91816 0.92329 0.92723 0.93079 0.93527 0.93852 0.94695 0.95333 0.95411 0.95622 0.96265 0.96917 0.97680 0.97871 0.97999 0.98233 0.98852 0.99204 0.99579 0.99896 1.00299 1.01140 1.01573 1.02108 1.02399 1.02675 1.03051 1.03925 1.04175 1.04684 1.04892 1.05649 1.05896 1.06118 1.06563 1.06997 1.07401 1.07738 1.08414 1.08634 1.08987 1.09570 1.10307 1.10673 1.11366 1.11440 1.11745 1.11946 1.13294 1.13473 1.13622 1.13834 1.14878 1.15297 1.15610 1.15895 1.16191 1.16814 1.16988 1.17058 1.17572 1.18179 1.18665 1.18863 1.19105 1.19531 1.20113 1.20406 1.20689 1.21287 1.21529 1.21682 1.22018 1.22253 1.22299 1.23052 1.23220 1.23426 1.23659 1.23783 1.24696 1.24816 1.25341 1.25877 1.26114 1.26277 1.26753 1.27066 1.27634 1.27972 1.28354 1.28724 1.29272 1.29753 1.29880 1.30503 1.30846 1.31490 1.31845 1.32220 1.32573 1.33024 1.33427 1.33606 1.34470 1.34966 1.35586 1.35688 1.36291 1.36598 1.36888 1.37398 1.37553 1.38265 1.38505 1.38750 1.39307 1.39581 1.39797 1.40443 1.41182 1.41348 1.42064 1.42464 1.42703 1.43146 1.43688 1.43813 1.44428 1.44726 1.45214 1.45787 1.45835 1.46397 1.46570 1.47219 1.47667 1.48521 1.49092 1.49466 1.49809 1.50047 1.50358 1.50877 1.51076 1.51694 1.52063 1.52586 1.52845 1.53684 1.54082 1.54934 1.55457 1.55937 1.56737 1.56949 1.57804 1.58119 1.58477 1.59135 1.59996 1.60656 1.60916 1.61224 1.61601 1.62147 1.62870 1.63216 1.63809 1.64382 1.65629 1.65998 1.66260 1.67648 1.68109 1.68755 1.69891 1.70416 1.71207 1.71574 1.72062 1.72677 1.73179 1.73912 1.74584 1.75420 1.75599 1.76261 1.77740 1.78264 1.78893 1.79254 1.80584 1.80919 1.81323 1.82103 1.82583 1.83369 1.83933 1.84913 1.85174 1.86811 1.87616 1.88363 1.88599 1.89487 1.90479 1.90974 1.92185 1.92434 1.93905 1.94300 1.95104 1.95847 1.96896 1.97271 1.97533 1.98153 1.98541 1.98938 1.99510 2.00128 2.00438 2.00694 2.02024 2.02101 2.03354 2.03457 2.04039 2.05286 2.06399 2.06730 2.07108 2.07334 2.08202 2.08528 2.09219 2.10386 2.10961 2.11522 2.11821 2.12352 2.13612 2.14229 2.14686 2.15844 2.16154 2.17115 2.17431 2.18596 2.18982 2.19907 2.20120 2.21552 2.22628 2.22957 2.23361 2.24618 2.25355 2.25947 2.26904 2.27408 2.28290 2.28832 2.30181 2.30917 2.32237 2.32687 2.33742 2.35097 2.35676 2.37195 2.38260 2.39360 2.40565 2.41144 2.41537 2.43250 2.43575 2.45477 2.46666 2.47043 2.47890 2.48953 2.50257 2.50295 2.51134 2.51762 2.52964 2.54021 2.55376 2.56319 2.58447 2.59288 2.60635 2.61863 2.63488 2.64143 2.65331 2.66068 2.66879 2.67890 2.69140 2.70829 2.71760 2.73827 2.74345 2.75192 2.76291 2.76547 2.77791 2.78108 2.79552 2.80193 2.81586 2.82577 2.82881 2.83984 2.84357 2.84912 2.86917 2.87145 2.87696 2.88515 2.88854 2.89655 2.90310 2.90916 2.91615 2.92678 2.92871 2.94463 2.94915 2.95526 2.95815 2.96555 2.96888 2.97547 2.97894 2.98584 2.99443 2.99816 2.99968 3.00872 3.01116 3.01958 3.02274 3.02697 3.02912 3.03728 3.04450 3.04710 3.05916 3.07522 3.08190 3.09127 3.09276 3.10828 3.11444 3.11971 3.12853 3.13642 3.13859 3.15217 3.16078 3.16357 3.17248 3.18048 3.18417 3.19147 3.20277 3.20959 3.22121 3.22515 3.23635 3.24486 3.24973 3.26183 3.27077 3.27495 3.28035 3.28525 3.29374 3.29625 3.30636 3.30717 3.30951 3.32244 3.33184 3.33948 3.34346 3.34668 3.35492 3.36087 3.37032 3.37627 3.38162 3.38745 3.39039 3.39774 3.40730 3.41201 3.42177 3.42416 3.43077 3.43947 3.44633 3.44950 3.46047 3.47357 3.48164 3.48500 3.49206 3.49380 3.50454 3.51542 3.51983 3.52231 3.52686 3.53825 3.54464 3.55561 3.55720 3.56180 3.56537 3.57149 3.57633 3.57867 3.58737 3.58908 3.59697 3.60015 3.61119 3.61654 3.62281 3.62410 3.63363 3.63597 3.64293 3.64845 3.65834 3.66338 3.67357 3.67802 3.69290 3.69523 3.69584 3.70278 3.70746 3.71593 3.73183 3.74445 3.75025 3.76232 3.77439 3.78283 3.79461 3.80576 3.80970 3.81404 3.82038 3.82645 3.83541 3.83881 3.84097 3.86176 3.87359 3.87621 3.88396 3.89707 3.90723 3.91077 3.91468 3.92511 3.93484 3.93670 3.95800 3.97897 3.98310 3.99603 4.01916 4.02904 4.03540 4.04633 4.06020 4.07973 4.10084 4.10597 4.12086 4.13176 4.14119 4.14645 4.16605 4.17622 4.19446 4.20047 4.21031 4.22402 4.23312 4.23637 4.24226 4.24835 4.26192 4.27434 4.27547 4.29277 4.29943 4.30491 4.31435 4.33021 4.33421 4.33950 4.34686 4.35039 4.35197 4.35687 4.36418 4.37047 4.37326 4.38717 4.39405 4.39992 4.40896 4.41093 4.41755 4.42631 4.43813 4.44071 4.44740 4.45664 4.46675 4.47288 4.48766 4.49220 4.49482 4.50693 4.51040 4.52042 4.52579 4.53135 4.54054 4.54991 4.56027 4.56717 4.58392 4.58612 4.58945 4.59327 4.60770 4.60818 4.61921 4.63361 4.64761 4.65285 4.65801 4.66067 4.67447 4.68270 4.68717 4.69327 4.70778 4.71604 4.72658 4.73227 4.73765 4.74843 4.75978 4.77916 4.78845 4.79642 4.80741 4.81311 4.83585 4.84773 4.85897 4.86619 4.88096 4.90233 4.90866 4.92100 4.93688 4.95030 4.97007 4.99143 5.00382 5.02935 5.04149 5.04591 5.05438 5.06073 5.07102 5.07948 5.09481 5.10374 5.11412 5.13816 5.13875 5.15739 5.16653 5.17616 5.19464 5.21886 5.23319 5.24826 5.25999 5.26333 5.26449 5.27069 5.28335 5.30117 5.30762 5.32948 5.33578 5.34733 5.35930 5.37590 5.39263 5.40741 5.41781 5.42153 5.43836 5.45855 5.47313 5.49280 5.50228 5.51278 5.53445 5.53962 5.55706 5.56573 5.58018 5.60854 5.61958 5.63550 5.64504 5.66823 5.67377 5.67714 5.68364 5.70963 5.72107 5.73417 5.75389 5.78458 5.78741 5.80837 5.81016 5.84204 5.84640 5.85808 5.85993 5.86663 5.88276 5.89061 5.91957 5.93031 5.93653 5.93992 5.94883 5.95232 5.95289 5.96231 5.98842 5.99217 6.02143 6.06122 6.10715 6.12797 6.17998 6.19139 6.29762 6.31759 6.35633 6.39011 6.45435 6.46965 6.48459 6.51058 6.53908 6.55977 6.57230 6.58765 6.59068 6.60016 6.60210 6.61392 6.62599 6.63174 6.63841 6.66598 6.67138 6.72312 6.72913 6.78250 6.81499 6.82836 6.88805 6.90725 6.92103 6.94712 7.08395 7.09610 7.11304 7.14620 7.15312 7.16085 7.18257 7.21190 7.24762 7.25840 7.26778 7.28319 7.29164 7.32120 7.33220 7.34124 7.34886 7.35459 7.36262 7.37275 7.37591 7.38332 7.38989 7.39741 7.40981 7.41977 7.46311 7.46520 7.46561 7.47459 7.48678 7.52064 7.53506 7.55763 7.58646 7.59353 7.62313 7.63255 7.65897 7.66266 7.68583 7.68992 7.69709 7.71680 7.73350 7.74932 7.79677 7.82422 7.86340 7.88206 7.89686 7.92983 7.93587 7.94696 7.94905 7.97076 7.98021 7.98525 7.99483 8.01022 8.01914 8.02448 8.06592 8.08953 8.11162 8.12690 8.14746 8.17603 8.26022 8.27355 8.29781 8.30580 8.35201 8.37653 8.41850 8.42907 8.45108 8.48515 8.51776 8.56368 8.59861 8.66165 8.74282 8.87133 8.89772 9.20754 9.39620 10.40441 10.43937 10.46097 10.58902 10.60908 10.69647 10.70985 10.72960 10.73985 10.98339 11.08203 11.18564 11.24029 11.32271 11.73716 14.34589 14.36698 14.38167 14.38674 14.40670 14.41550 14.44309 14.44604 14.47801 14.48064 14.48470 14.48775 14.50716 14.52600 14.53067 14.53316 14.54147 14.54717 14.56837 14.59008 14.66450 14.78652 14.86142 14.94489 15.00482 15.02590 15.06678 15.07598 15.10896 15.13283 17.88806 17.94752 18.15202 19.29919 19.29927 19.32796 19.35134 19.36850 19.40527 19.43684 19.44863 19.65212 19.80276 24.16904 24.28147 24.29578 24.30749 24.32548 24.43704 24.47277 24.60327 24.97686 24.97984 25.17900 25.22804 25.36815 25.38881 25.59434 25.77797 36.00765 36.31400 36.39665 50.07469 50.17973 50.26099 50.26702 50.27553 50.28179 66.97423 67.00725 190.27569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N 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 H H 0.677190 -0.345789 -0.397397 -0.812233 -0.449527 -0.504912 -0.508075 -0.690285 -0.734035 -0.263810 -1.092873 -1.083904 0.528836 -0.253366 0.476630 0.803895 -0.237588 -0.538336 -0.533330 -0.371173 0.782057 0.620292 0.907488 0.955919 -0.238147 -0.257408 -0.116843 -0.273150 0.186320 0.154854 0.558498 0.151532 0.199805 0.139377 0.154421 0.246872 0.329419 0.161714 0.158307 0.212923 0.144709 0.177255 0.179311 0.160958 0.260244 0.161033 0.212323 -0.00000 5.3706 1.4606 8.3960 10.0732 -152.8274 -164.3130 -181.9041 -0.3548 -18.4368 4.6046 13.5208 2.0352 -15.5559 -0.3548 -18.4368 4.6046 145.0172 -11.2575 52.0583 -8.6127 36.7744 19.8887 -5.5976 -16.5115 47.3638 2.3096 -6966.7230 -3357.9028 -1963.4564 239.0376 -247.0445 89.3591 76.8367 -50.9580 9.9561 -1933.9840 -1743.8067 -932.4412 6.6458 -51.8465 -24.4506 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2022-06-15T00:00:00.000 0 Single Point pyrimisulfan CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.1913837 RMSD=5.120e-09 Dipole=1.08618,-0.5665948,3.7690073 Quadrupole=11.2107457,1.3522395,-12.5629852,9.188871,-6.6485937,6.8499435 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.5870058201 -0.3137706578 -2.154457772 0 -1.2879815968 -2.9109479636 -1.8422343698 0 -2.6668482182 -2.3143026793 -3.4454092975 0 1.3381240933 3.3489296561 -0.2168003275 0 -2.941864876 -1.766586744 0.7232895915 0 -0.5210732146 -0.3117518349 -3.1608117902 0 -2.735990249 0.5853231443 -2.2715397345 0 5.0022057081 1.3013696327 2.004269245 0 2.5735070384 -2.3811014968 0.4544306496 0 -0.9306915325 -0.1826514073 -0.6570547075 0 2.9921029494 1.6289787486 0.9031972688 0 1.7624088548 -0.2403392444 0.1169139387 0 -0.4158525308 1.8478558224 0.5830892317 0 -1.3115275531 0.7961921846 0.3205352975 0 0.8761815639 2.0111064349 -0.2267627942 0 -2.4991409883 0.6578294378 1.0561389849 0 -0.7139221763 2.7563895504 1.5975357327 0 -2.7748606042 1.5968076099 2.0526226253 0 -3.4995289349 -0.4562218029 0.8141383769 0 -1.8934425188 2.6382241004 2.3250433136 0 1.9580920426 1.0659302966 0.2961593003 0 -2.2825607201 -2.052171419 -2.1715337066 0 3.9323345407 0.7984010337 1.3809337092 0 2.706594393 -1.0599137275 0.5998473424 0 3.8397420247 -0.5832766662 1.2542075791 0 -2.2106339334 -2.1763604008 1.8752887556 0 5.1178183829 2.7373256499 2.1302599439 0 1.3903745057 -2.886805222 -0.2092341956 0 0.6751935845 1.7375309051 -1.2666611919 0 -0.0266408477 3.5686004793 1.7973290576 0 0.0633023626 -0.4618858649 -0.6137076858 0 -3.6870894928 1.496286432 2.6308457624 0 -4.020290654 -0.2953478381 -0.1334389931 0 -4.2509183913 -0.4312473714 1.6128396508 0 -2.1217500081 3.3525049359 3.1081320461 0 -3.1172032645 -2.142938792 -1.4801528674 0 2.1231472238 3.3727723723 0.3563247907 0 4.60047352 -1.2474393573 1.6384318638 0 -1.9340794573 -3.2195764389 1.7171492593 0 -1.3015853882 -1.5796475141 2.0121157219 0 -2.8250829171 -2.0995101937 2.7819816835 0 4.2862092676 3.1411377356 2.7101329336 0 5.1526318455 3.2078679034 1.1463031677 0 6.056632705 2.8962404232 2.6574452544 0 0.4965559173 -2.6368534811 0.3640277332 0 1.5255511689 -3.9661595502 -0.2390259424 0 1.3179841425 -2.4893658803 -1.2222703832