Gaussian 16 GINC-BELVIS4 APULGAR Optimization fenpyrazamine CONF28 octanol EM64L-G16RevC.01 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 88 88 640 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H21N3O2S)] C1[X(C17H21N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 310.2657999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8752,-.1086,-1.2454;-1.2919,-2.3945,-.4872;2.2006,1.9609,.2487;.5991,-1.1425,-.0367;.7907,.1842,.3558;-.5505,2.1045,.7566;1.3222,-2.1092,.8347;-1.4296,-.0705,.0848;-.7938,-1.3187,-.1945;-.4485,.8204,.4376;-2.8811,.1513,.0584;1.5797,-3.4126,.1008;.6401,-2.3068,2.1797;-3.4789,1.0562,-.8319;1.9251,.843,-.1057;-3.6859,-.5867,.9296;-4.8645,1.2128,-.7933;-2.6744,1.8457,-1.8219;-5.0608,-.4253,.9489;-5.6522,.486,.0845;4.345,.9612,-1.3787;5.2121,.877,-.1701;5.5331,1.9172,.5884;2.2944,-1.6489,1.0156;2.2923,-4.0065,.6742;.6799,-4.0107,-.0255;2.0152,-3.2314,-.882;1.2712,-2.9252,2.8192;-.3236,-2.8087,2.0867;.4879,-1.3586,2.6983;-3.2196,-1.2873,1.6114;-1.467,2.517,.8235;.2261,2.6256,1.1267;-5.3337,1.9109,-1.477;-1.8021,1.2937,-2.1716;-3.2771,2.1032,-2.6926;-2.3136,2.786,-1.3986;-5.6661,-1.0042,1.6347;-6.7259,.6257,.0886;4.8627,.5629,-2.2552;4.0444,1.9818,-1.6131;5.5988,-.1083,.0703;6.1849,1.8049,1.4454;5.1677,2.9156,.3805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4451948/Gau-4311.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4451948/" chk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/octanol/CONF2 #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 fenpyrazamine CONF28 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 15 21 9 15 5 7 9 10 15 10 32 33 12 13 24 9 10 11 14 16 25 26 27 28 29 30 17 18 19 31 20 34 35 36 37 20 38 39 22 40 41 23 42 43 44 1.7627 1.8228 1.2211 1.2047 1.3967 1.4889 1.4129 1.3954 1.3907 1.3271 1.0073 1.0058 1.5178 1.521 1.0907 1.4284 1.3714 1.4685 1.4032 1.3969 1.0906 1.0878 1.0901 1.0907 1.0906 1.0914 1.3949 1.5002 1.3845 1.0832 1.3854 1.0839 1.0899 1.0898 1.0925 1.3883 1.0825 1.0827 1.4898 1.093 1.0895 1.3269 1.0854 1.0825 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 7 4 4 10 10 10 32 4 4 4 12 12 13 9 9 10 2 2 4 5 5 6 8 8 14 7 7 7 25 25 26 7 7 7 28 28 29 11 11 17 1 1 3 11 11 19 14 14 20 14 14 14 35 35 36 16 16 20 17 17 19 1 1 1 22 22 40 21 21 23 22 22 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 7 9 9 10 15 15 32 33 33 12 13 24 13 24 24 10 11 11 4 8 8 6 8 8 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 3 5 5 19 31 31 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 22 40 41 40 41 41 23 42 42 43 44 44 99.5 112.6829 106.5633 117.5945 109.1346 117.9426 121.8637 118.8286 122.0315 117.7709 110.9103 112.5875 104.8301 113.0875 106.9407 107.933 107.4329 124.6338 127.8523 122.6007 129.437 107.9364 121.5726 108.9063 129.4526 121.9975 118.587 119.4006 108.922 112.8309 111.162 107.5802 107.6668 108.4906 109.4277 112.3761 111.7086 107.4777 107.1401 108.4896 118.5589 121.977 119.4627 124.6058 113.4858 121.9056 121.2843 119.0944 119.6152 121.561 119.0044 119.4294 111.9891 110.7907 111.9817 107.8193 107.2115 106.7894 119.3992 120.1176 120.483 119.7786 119.9048 120.3151 112.1376 103.0992 110.058 110.7486 112.8385 107.4257 124.0713 115.999 119.9252 121.1225 122.0838 116.7917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 15 15 15 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 15 15 4 4 10 10 32 32 33 33 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 14 14 11 11 18 18 11 11 11 17 17 17 11 11 31 31 14 14 34 34 16 16 38 38 1 1 40 40 41 41 21 21 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 15 15 21 21 21 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 3 5 22 40 41 10 15 10 15 12 13 24 12 13 24 2 8 2 8 6 8 6 8 1 3 1 3 5 8 5 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 5 6 5 6 14 16 14 16 17 18 17 18 19 31 19 31 20 34 20 34 35 36 37 35 36 37 20 38 20 38 19 39 19 39 17 39 17 39 23 42 23 42 23 42 43 44 43 44 9.2434 -171.3522 74.6071 -166.2266 -51.8784 -130.5457 84.7137 -0.1485 -144.8891 -156.5416 75.6082 -41.4647 78.9115 -48.9387 -166.0116 -177.2187 1.0906 -49.6717 128.6376 -178.1539 -0.8947 -35.0571 142.202 4.8865 -175.691 -135.1609 44.2616 -178.6752 4.6836 -12.3347 171.0241 167.5711 -73.0387 49.0996 -64.851 54.5392 176.6775 53.8174 173.2077 -64.654 -173.1692 67.5166 -54.6942 60.1365 -59.1777 178.6115 -57.955 -177.2692 60.52 176.5106 -1.6452 -0.4338 -178.5896 1.5553 178.5308 178.3711 -4.6534 -118.0405 60.5483 65.6524 -115.7588 -179.8655 0.5665 1.5569 -178.0112 -179.8088 1.0852 -1.1825 179.7115 -0.9064 179.925 178.6727 -0.4959 32.6343 153.0538 -87.8384 -146.9299 -26.5104 92.5974 0.1015 -179.7448 179.203 -0.6433 -0.1668 -179.7272 178.9984 -0.562 0.5763 -179.8651 -179.578 -0.0194 -121.6238 59.1542 123.8088 -55.4132 3.3427 -175.8792 -178.691 0.7754 0.5021 179.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 663 A 640 A 1010 663 2140.0695205671 44 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= 640 RedAO= T EigKep= 1.10D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 7.34D-07 NBFU= 637 Berny optimization. local minimum Step number 25 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00130 0.00315 0.00488 0.00636 0.00714 0.00831 0.00918 0.01487 0.01553 0.01702 0.01742 0.01799 0.01903 0.01972 0.02196 0.02202 0.02217 0.02248 0.02262 0.02266 0.02275 0.02445 0.02550 0.02637 0.03062 0.03067 0.03576 0.03859 0.04244 0.04646 0.05220 0.05579 0.05611 0.05793 0.05871 0.06161 0.06420 0.06498 0.07005 0.07200 0.07282 0.11633 0.14075 0.15117 0.15909 0.15965 0.15976 0.15990 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16014 0.16069 0.16098 0.16281 0.16383 0.17722 0.18599 0.19056 0.20105 0.21526 0.21994 0.22335 0.22507 0.22736 0.23095 0.24101 0.24474 0.24782 0.24913 0.25232 0.25361 0.26095 0.27968 0.29255 0.30093 0.30843 0.31011 0.32538 0.33071 0.33959 0.34462 0.34573 0.34654 0.34705 0.34743 0.34775 0.34804 0.34822 0.34862 0.34923 0.35127 0.35205 0.35386 0.35530 0.35618 0.35672 0.35689 0.35699 0.35761 0.36161 0.36191 0.37222 0.41051 0.42625 0.43525 0.44186 0.46244 0.46361 0.46823 0.47391 0.47753 0.48210 0.48714 0.50621 0.52714 0.61732 0.84128 0.96010 1.03190 -4.66619683e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.37369 3.49896 2.32901 2.29820 2.68484 2.85099 2.70203 2.66250 2.64692 2.52806 1.90585 1.90736 2.88135 2.88815 2.06096 2.70882 2.60248 2.79096 2.66743 2.65234 2.06684 2.05995 2.06494 2.06619 2.06512 2.06651 2.64812 2.85208 2.62882 2.04944 2.63140 2.05155 2.06456 2.06415 2.07066 2.63588 2.04951 2.05005 2.82634 2.06611 2.05920 2.51652 2.05566 2.05090 2.05198 1.72027 1.96103 1.85030 2.04517 1.89795 2.07517 2.12131 2.08035 2.10964 2.08346 1.92002 1.95441 1.82163 1.97927 1.88551 1.89479 1.87825 2.17936 2.22458 2.12968 2.26297 1.89000 2.11209 1.90732 2.26364 2.12768 2.07000 2.08529 1.90205 1.94528 1.93387 1.89448 1.89173 1.89530 1.91066 1.94390 1.93763 1.88669 1.88382 1.89946 2.06755 2.12745 2.08812 2.16589 1.99924 2.11796 2.11575 2.07373 2.09370 2.12228 2.07530 2.08549 1.94641 1.93206 1.95043 1.89050 1.87126 1.86992 2.08454 2.09593 2.10272 2.09066 2.09276 2.09971 1.95816 1.79572 1.89276 1.94396 1.96681 1.89775 2.16358 2.02272 2.09688 2.11616 2.12307 2.04395 0.17655 -2.98029 1.35723 -2.83473 -0.82649 -2.27646 1.47744 -0.02165 -2.55093 -2.75409 1.31126 -0.73506 1.38007 -0.83776 -2.88408 -3.07162 0.03826 -0.86696 2.24292 -3.12935 -0.00371 -0.61934 2.50631 0.07078 -3.08560 -2.37810 0.74871 3.02994 -0.09209 0.03877 -3.08325 2.99613 -1.19663 0.91609 -1.08318 1.00725 3.11996 1.01781 3.10824 -1.06223 -3.01615 1.18155 -0.93814 1.08149 -1.00400 -3.12368 -1.01423 -3.09972 1.06378 3.06544 -0.04123 -0.03137 -3.13804 0.02764 -3.13172 3.12294 -0.03642 -2.04581 1.07314 1.14956 -2.01467 -3.13802 0.01651 0.02641 -3.10226 -3.13966 0.00583 -0.02014 3.12535 -0.01400 -3.13923 3.11496 -0.01027 0.60116 2.70731 -1.49308 -2.52736 -0.42121 1.66159 0.00054 -3.13995 3.13819 -0.00230 -0.00545 -3.13576 3.11969 -0.01062 0.01228 -3.14064 -3.13042 -0.00016 -2.04132 1.10005 2.23938 -0.90243 0.10110 -3.04071 -3.12935 0.00873 0.01246 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-0.00012 -0.00006 -0.00021 -0.00018 -0.00014 -0.00011 -0.00005 -0.00011 0.00036 0.00030 0.00009 0.00009 0.00008 0.00014 0.00013 0.00013 0.00011 0.00010 0.00010 0.00007 0.00007 0.00008 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 -0.00002 -0.00000 0.00004 0.00006 -0.00000 0.00006 -0.00007 -0.00001 -0.00005 -0.00009 0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00008 0.00008 0.00009 0.00011 0.00010 0.00011 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00004 0.00004 0.00005 0.00005 0.00004 0.00003 0.00003 0.00000 0.00003 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -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 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00007 0.00006 0.00006 0.00006 0.00003 0.00004 0.00000 0.00001 0.00007 0.00005 0.00006 0.00011 0.00009 0.00009 0.00001 -0.00001 -0.00003 -0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00009 -0.00009 -0.00008 -0.00005 -0.00007 0.00009 0.00007 0.00004 0.00004 0.00004 0.00007 0.00006 0.00006 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00001 0.00002 0.00003 0.00006 -0.00002 -0.00000 -0.00007 -0.00004 0.00032 0.00025 0.00037 0.00030 -0.00007 -0.00005 -0.00000 0.00001 0.00006 0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00094 0.00094 0.00098 0.00096 0.00095 0.00099 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00006 0.00006 0.00004 0.00004 0.00001 -0.00000 0.00001 -0.00000 3.37368 3.49898 2.32901 2.29820 2.68485 2.85099 2.70204 2.66250 2.64694 2.52805 1.90585 1.90735 2.88135 2.88814 2.06096 2.70882 2.60248 2.79097 2.66743 2.65233 2.06684 2.05995 2.06494 2.06620 2.06512 2.06652 2.64812 2.85207 2.62884 2.04945 2.63142 2.05155 2.06458 2.06415 2.07066 2.63587 2.04951 2.05005 2.82633 2.06611 2.05920 2.51652 2.05567 2.05090 2.05198 1.72028 1.96100 1.85029 2.04516 1.89795 2.07518 2.12130 2.08034 2.10964 2.08345 1.92003 1.95442 1.82162 1.97927 1.88549 1.89478 1.87825 2.17934 2.22461 2.12970 2.26295 1.89001 2.11208 1.90733 2.26364 2.12767 2.07001 2.08529 1.90205 1.94528 1.93387 1.89447 1.89173 1.89530 1.91067 1.94391 1.93763 1.88668 1.88381 1.89946 2.06755 2.12740 2.08816 2.16590 1.99924 2.11794 2.11575 2.07373 2.09370 2.12228 2.07530 2.08549 1.94637 1.93208 1.95046 1.89050 1.87123 1.86993 2.08453 2.09593 2.10272 2.09066 2.09275 2.09971 1.95815 1.79571 1.89276 1.94396 1.96682 1.89776 2.16359 2.02272 2.09688 2.11616 2.12307 2.04395 0.17646 -2.98036 1.35730 -2.83467 -0.82643 -2.27643 1.47748 -0.02165 -2.55092 -2.75402 1.31131 -0.73501 1.38018 -0.83767 -2.88399 -3.07161 0.03825 -0.86699 2.24286 -3.12936 -0.00369 -0.61934 2.50632 0.07068 -3.08568 -2.37819 0.74863 3.02989 -0.09216 0.03887 -3.08318 2.99617 -1.19659 0.91613 -1.08311 1.00731 3.12003 1.01786 3.10829 -1.06218 -3.01612 1.18157 -0.93811 1.08150 -1.00399 -3.12367 -1.01420 -3.09969 1.06381 3.06543 -0.04120 -0.03133 -3.13797 0.02762 -3.13172 3.12287 -0.03646 -2.04550 1.07339 1.14993 -2.01437 -3.13808 0.01646 0.02640 -3.10224 -3.13960 0.00588 -0.02014 3.12534 -0.01399 -3.13924 3.11496 -0.01029 0.60210 2.70824 -1.49210 -2.52640 -0.42026 1.66259 0.00054 -3.13995 3.13820 -0.00229 -0.00546 -3.13576 3.11969 -0.01061 0.01228 -3.14065 -3.13042 -0.00016 -2.04128 1.10010 2.23944 -0.90237 0.10114 -3.04067 -3.12934 0.00873 0.01248 -3.13264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.001603 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.451370e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 15 21 9 15 5 7 9 10 15 10 32 33 12 13 24 9 10 11 14 16 25 26 27 28 29 30 17 18 19 31 20 34 35 36 37 20 38 39 22 40 41 23 42 43 44 1.7853 1.8516 1.2325 1.2162 1.4208 1.5087 1.4299 1.4089 1.4007 1.3378 1.0085 1.0093 1.5247 1.5283 1.0906 1.4334 1.3772 1.4769 1.4115 1.4036 1.0937 1.0901 1.0927 1.0934 1.0928 1.0936 1.4013 1.5093 1.3911 1.0845 1.3925 1.0856 1.0925 1.0923 1.0957 1.3948 1.0846 1.0848 1.4956 1.0933 1.0897 1.3317 1.0878 1.0853 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 7 4 4 10 10 10 32 4 4 4 12 12 13 9 9 10 2 2 4 5 5 6 8 8 14 7 7 7 25 25 26 7 7 7 28 28 29 11 11 17 1 1 3 11 11 19 14 14 20 14 14 14 35 35 36 16 16 20 17 17 19 1 1 1 22 22 40 21 21 23 22 22 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 7 9 9 10 15 15 32 33 33 12 13 24 13 24 24 10 11 11 4 8 8 6 8 8 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 3 5 5 19 31 31 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 22 40 41 40 41 41 23 42 42 43 44 44 98.5643 112.3586 106.0145 117.1794 108.7446 118.8986 121.5423 119.1952 120.8732 119.3737 110.0091 111.9792 104.3715 113.4037 108.0316 108.5632 107.616 124.8682 127.4592 122.0219 129.6587 108.2893 121.0141 109.2815 129.6968 121.9069 118.6024 119.4782 108.9795 111.4562 110.8023 108.5456 108.3884 108.5925 109.4727 111.3776 111.0178 108.0993 107.9347 108.8313 118.4619 121.8937 119.6403 124.0961 114.548 121.3501 121.2237 118.8159 119.96 121.5977 118.9058 119.49 111.5209 110.699 111.7515 108.3174 107.2152 107.1386 119.4352 120.0881 120.4767 119.786 119.9061 120.3046 112.1944 102.887 108.4474 111.3806 112.6897 108.7329 123.9641 115.8934 120.1425 121.247 121.643 117.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 21 21 15 15 15 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 15 15 4 4 10 10 32 32 33 33 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 14 14 11 11 18 18 11 11 11 17 17 17 11 11 31 31 14 14 34 34 16 16 38 38 1 1 40 40 41 41 21 21 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 15 15 21 21 21 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 3 5 22 40 41 10 15 10 15 12 13 24 12 13 24 2 8 2 8 6 8 6 8 1 3 1 3 5 8 5 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 5 6 5 6 14 16 14 16 17 18 17 18 19 31 19 31 20 34 20 34 35 36 37 35 36 37 20 38 20 38 19 39 19 39 17 39 17 39 23 42 23 42 23 42 43 44 43 10.1154 -170.7581 77.7638 -162.4179 -47.3545 -130.4314 84.6513 -1.2403 -146.1576 -157.7976 75.1297 -42.1159 79.0724 -48.0003 -165.2459 -175.991 2.1921 -49.6732 128.5099 -179.2986 -0.2124 -35.4853 143.6008 4.0554 -176.7916 -136.255 42.898 173.6026 -5.2763 2.2215 -176.6574 171.6656 -68.5616 52.4881 -62.0617 57.7111 178.7608 58.3162 178.089 -60.8613 -172.8127 67.6976 -53.7513 61.9649 -57.5248 -178.9737 -58.1113 -177.6009 60.9502 175.6368 -2.3622 -1.7972 -179.7962 1.5837 -179.4342 178.9313 -2.0866 -117.2166 61.4865 65.8649 -115.4321 -179.7951 0.9458 1.5129 -177.7461 -179.8892 0.3343 -1.1539 179.0695 -0.802 -179.8648 178.4742 -0.5885 34.4438 155.1172 -85.5471 -144.8068 -24.1334 95.2023 0.031 -179.9059 179.805 -0.1318 -0.3123 -179.666 178.7451 -0.6086 0.7034 -179.9455 -179.36 -0.0089 -116.9592 63.0283 128.3069 -51.7056 5.7925 -174.22 -179.2988 0.5001 0.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508351922 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 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8752,-.1086,-1.2455;-1.2919,-2.3945,-.4872;2.2006,1.9609,.2487;.5991,-1.1425,-.0367;.7907,.1842,.3558;-.5505,2.1045,.7566;1.3222,-2.1092,.8347;-1.4296,-.0705,.0848;-.7938,-1.3187,-.1945;-.4485,.8204,.4376;-2.8811,.1513,.0584;1.5797,-3.4126,.1008;.6401,-2.3068,2.1797;-3.4789,1.0562,-.8319;1.9251,.843,-.1057;-3.6859,-.5867,.9296;-4.8645,1.2128,-.7933;-2.6744,1.8457,-1.8219;-5.0608,-.4253,.9489;-5.6522,.486,.0845;4.3451,.9612,-1.3787;5.2121,.8769,-.1701;5.5331,1.9172,.5884;2.2944,-1.6489,1.0156;2.2923,-4.0065,.6742;.6799,-4.0107,-.0255;2.0152,-3.2314,-.882;1.2712,-2.9252,2.8192;-.3236,-2.8087,2.0867;.4879,-1.3586,2.6983;-3.2196,-1.2873,1.6114;-1.467,2.517,.8235;.2261,2.6256,1.1267;-5.3337,1.9109,-1.477;-1.8021,1.2937,-2.1716;-3.2771,2.1032,-2.6926;-2.3136,2.786,-1.3986;-5.6661,-1.0042,1.6347;-6.7259,.6257,.0886;4.8627,.5629,-2.2552;4.0444,1.9818,-1.6131;5.5988,-.1083,.0703;6.1849,1.8049,1.4454;5.1677,2.9156,.3805; 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3.156444 3.482050 3.474685 2.435112 4.858467 4.274513 4.098197 5.456772 0.000000 6.928739 3.317619 6.450180 4.427613 4.578544 4.135630 5.235305 2.463962 3.187990 3.564099 1.396894 6.033113 4.820386 2.417615 5.882116 0.000000 7.864679 5.086247 7.180532 5.997539 5.861652 4.669844 7.208449 3.770447 4.830860 4.601079 2.405459 7.982516 7.178249 1.394897 6.834319 2.756033 0.000000 5.911808 4.655339 5.297705 4.778264 4.416964 3.350604 6.218674 2.976024 4.024714 3.333365 2.539580 7.031564 6.651482 1.500243 5.010600 3.809273 2.501014 0.000000 8.239885 4.488288 7.675423 5.789666 5.912938 5.174920 6.602410 3.749440 4.506929 4.804848 2.424185 7.330680 6.128269 2.805080 7.178004 1.384482 2.399438 4.304639 0.000000 8.650972 5.257049 7.991781 6.461080 6.455637 5.394312 7.479365 4.259131 5.190237 5.226387 2.791418 8.215791 7.196054 2.426555 7.588113 2.393996 1.385433 3.788253 1.388296 0.000000 1.822819 6.620502 2.871693 4.500937 4.030622 5.461986 4.843942 6.045869 5.745296 5.128060 7.412011 5.381979 6.088365 7.843631 2.736890 8.498249 9.231530 7.088801 9.788263 10.114942 0.000000 2.754792 7.287379 3.227994 5.037450 4.506215 5.964385 5.005798 6.713792 6.394779 5.693446 8.128874 5.627431 6.046569 8.718049 3.287824 9.084418 10.101429 8.115649 10.415435 10.874355 1.489806 0.000000 3.812062 8.144322 3.350130 5.839296 5.054581 6.088864 5.831339 7.258389 7.149478 6.083240 8.613850 6.653903 6.657027 9.163829 3.828019 9.559133 10.512634 8.554419 10.855839 11.287802 2.488994 1.326894 0.000000 2.796820 3.959305 3.691634 2.058600 2.461060 4.716891 1.090707 4.150424 3.333256 3.735662 5.562577 2.111419 2.127101 6.637942 2.757393 6.074509 7.919033 6.704665 7.456589 8.280908 4.092723 4.037219 4.836268 0.000000 4.383905 4.098052 5.983351 3.402230 4.463007 6.740449 2.136990 5.449088 4.183701 5.555850 6.665594 1.090614 2.808124 7.823489 4.925532 6.891965 8.978566 8.071371 8.183445 9.145812 5.753817 5.752119 6.752908 2.382215 0.000000 4.640469 2.590966 6.168325 2.869381 4.213622 6.286616 2.183659 4.470730 3.073632 4.982705 5.478060 1.087828 2.787123 6.604518 5.011500 5.629890 7.656007 6.983935 6.838110 7.767090 6.323306 6.667186 7.685805 3.044428 1.757694 0.000000 3.259356 3.434105 5.317259 2.661473 3.833768 6.143285 2.164898 4.774162 3.467228 4.922231 6.024936 1.090149 3.481397 6.969317 4.148640 6.540518 8.190752 6.975097 7.829164 8.575667 4.822097 5.254122 6.406773 2.486596 1.760539 1.767486 0.000000 5.198794 4.217102 5.598755 3.433101 3.995963 5.733383 2.146312 4.787611 3.990979 4.760174 5.859052 2.778928 1.090740 7.193512 4.814766 5.797643 8.235337 7.737553 7.059929 8.188362 6.494211 6.238853 6.825669 2.434919 2.610156 3.101669 3.787664 0.000000 5.350357 2.781090 5.700831 2.852485 3.632492 5.095153 2.183035 3.567762 2.765003 3.988181 4.406370 2.816227 1.090590 5.780322 4.816451 4.193002 6.714672 6.516682 5.423684 6.577082 6.929465 7.022948 7.673392 3.057183 3.205164 2.629323 3.802920 1.758871 0.000000 4.776498 3.793274 4.466915 2.745809 2.821211 4.103903 2.175422 3.488101 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6.445169 5.896474 5.545740 4.290948 5.236267 1.723438 0.000000 8.456856 5.987692 7.729534 6.826106 6.621821 5.282542 8.112142 4.648339 5.717120 5.359118 3.386617 8.866982 8.176006 2.141688 7.464004 3.839893 1.083915 2.682416 3.378916 2.137759 9.725744 10.676687 11.061389 8.779137 9.889366 8.563596 8.989059 9.245036 7.750856 7.874928 4.923063 4.539943 6.180728 0.000000 4.970053 4.086642 4.724834 4.032186 3.786965 3.286037 5.511737 2.662888 3.427858 2.977285 2.728039 6.224875 6.153208 2.159383 4.285215 4.086794 3.359206 1.089855 4.828203 4.534955 6.206984 7.306079 7.862058 5.966446 7.277037 6.237201 6.058970 7.221698 6.095004 5.999597 4.793986 3.252572 4.094657 3.651810 0.000000 6.696067 5.388332 6.219020 5.710786 5.433418 4.396728 7.165207 3.981448 4.910845 4.409632 3.396292 7.862231 7.650625 2.144540 5.945020 4.530197 2.630524 1.089793 4.778612 3.996088 7.818434 8.940563 9.403197 7.672721 8.926490 7.755678 7.729426 8.737985 7.462692 7.431130 5.479377 3.976264 5.208892 2.396730 1.761350 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3.138451 3.260901 4.535515 3.498296 1.093552 5.836108 3.836758 4.607564 6.901912 6.376275 5.913586 6.944833 6.093236 5.997208 6.282040 2.495735 3.800825 3.807263 4.325015 1.768533 1.778083 0.000000 6.942682 3.080227 6.479269 4.208232 4.486667 4.396202 4.737739 2.656034 3.045601 3.684640 2.147915 5.508066 4.070090 3.408374 5.867916 1.084519 3.854758 4.698117 2.149011 3.390626 8.530925 8.980902 9.347509 5.609704 6.230078 5.033940 6.191383 4.965366 3.345440 3.876359 0.000000 5.494750 5.129413 3.707129 4.327993 3.298142 1.008531 5.468012 2.716753 4.054384 2.030536 2.884418 6.757997 5.504804 2.988155 3.882883 3.858124 3.990043 2.967657 4.685663 4.735120 6.380449 6.975711 6.979016 5.673687 7.598898 6.912044 6.989047 6.480133 5.658696 4.779434 4.315520 0.000000 4.406833 5.512433 2.135756 3.970129 2.604422 1.009329 4.919594 3.344900 4.293850 2.047974 4.137820 6.308151 5.141145 4.472331 2.667991 5.122532 5.633571 4.166500 6.166527 6.381827 4.971284 5.398532 5.279062 4.792805 7.032746 6.731708 6.458966 5.982201 5.623770 4.370786 5.311161 1.741977 0.000000 8.537363 6.021031 7.733774 6.857727 6.651700 5.314430 8.162464 4.667799 5.737676 5.376338 3.399353 8.894886 8.214023 2.147801 7.494697 3.855821 1.085634 2.696844 3.392531 2.146148 9.795026 10.767322 11.083141 8.822637 9.907995 8.513919 9.049642 9.284190 7.780553 7.888358 4.940304 4.539527 6.180412 0.000000 5.051850 4.091473 4.784877 4.044352 3.826081 3.381857 5.542431 2.685288 3.429777 3.019863 2.741096 6.225217 6.174330 2.163611 4.343078 4.102484 3.363863 1.092520 4.842016 4.544951 6.311704 7.432371 7.953067 5.997784 7.290354 6.143852 6.085999 7.247407 6.092688 6.001920 4.807205 3.270001 4.075839 3.653878 0.000000 6.770435 5.433697 6.233942 5.738618 5.462155 4.444700 7.212398 4.008215 4.937871 4.430426 3.417251 7.890305 7.684934 2.153223 5.978479 4.556318 2.637363 1.092301 4.802048 4.012227 7.896162 9.040660 9.462018 7.711597 8.959920 7.698642 7.788407 8.775566 7.483797 7.436720 5.504645 3.943589 5.152664 2.395581 1.771108 0.000000 5.928203 5.350095 4.821449 5.044459 4.379040 2.878525 6.482958 3.316696 4.510855 3.241710 3.060081 7.443328 6.874903 2.168922 4.797665 4.331210 3.089898 1.095748 4.858641 4.351282 6.881035 7.876058 8.117034 6.816161 8.448683 7.446347 7.420954 7.940385 6.864268 6.429122 5.147806 2.334681 3.495663 3.190306 1.761496 1.760452 0.000000 9.177362 5.097952 8.532834 6.542860 6.731894 6.051744 7.190692 4.627178 5.248598 5.674034 3.415017 7.846903 6.515342 3.904190 8.050519 2.150397 3.397819 5.412655 1.084553 2.157866 10.734771 11.287593 11.597644 8.074941 8.581627 7.232549 8.476968 7.346207 5.714845 6.284768 2.476439 5.587276 7.014150 4.292265 5.905603 5.863871 5.926705 0.000000 9.826904 6.286185 9.033966 7.585690 7.574444 6.400326 8.598634 5.365163 6.281079 6.309998 3.889014 9.283214 8.250026 3.416107 8.696732 3.392621 2.149932 4.666220 2.156289 1.084842 11.258423 12.041655 12.334338 9.407710 10.177404 8.725039 9.686941 9.216348 7.584262 7.950149 4.292338 5.662419 7.351480 2.467810 5.468756 4.685720 5.175850 2.492329 0.000000 2.350890 7.230921 3.898907 5.205967 4.893890 6.388541 5.533516 6.828164 6.440527 5.998938 8.177076 5.869230 6.868840 8.539004 3.662696 9.300372 9.925332 7.688091 10.580060 10.860542 1.093337 2.150488 3.257384 4.809563 6.272112 6.757135 5.146236 7.246100 7.666627 6.933647 9.263408 7.256684 5.943669 10.367327 6.779773 8.345766 7.503917 11.449566 11.911108 0.000000 2.427466 7.085381 2.531375 4.943800 4.174398 5.108709 5.523998 6.100463 6.080003 5.041370 7.367702 6.274941 6.653019 7.633341 2.788398 8.545454 8.993341 6.740059 9.773158 9.970726 1.089680 2.163713 2.663921 4.822962 6.799179 7.112423 5.766726 7.164973 7.460017 6.446432 8.601637 5.933347 4.508700 9.394345 5.992971 7.446136 6.344097 10.678120 11.001187 1.774270 0.000000 3.082924 7.484754 4.111650 5.278159 4.968515 6.697937 4.964051 7.197650 6.699610 6.278163 8.656815 5.421097 5.997945 9.353530 3.920714 9.527166 10.745414 8.837937 10.893603 11.447926 2.200283 1.087811 2.100374 3.940653 5.431911 6.485870 5.027719 6.029890 6.990525 6.036190 9.226394 7.687505 6.171193 11.376752 8.016973 9.694063 8.614064 11.610432 12.528632 2.524437 3.105318 0.000000 4.680260 8.822869 4.204708 6.506166 5.730996 6.764722 6.264682 7.968770 7.842319 6.782409 9.328324 7.136436 6.889626 9.983940 4.647378 10.160500 11.313727 9.494232 11.468276 11.995956 3.486485 2.109654 1.085290 5.211462 7.137217 8.172491 6.991298 6.891086 7.954903 6.557526 9.878192 7.694357 5.980380 11.919190 8.884299 10.402464 9.012671 12.163254 13.042448 4.160709 3.745415 2.440964 0.000000 4.093173 8.364763 3.018851 6.057759 5.041585 5.643195 6.256660 7.151866 7.269003 5.874626 8.415996 7.267891 6.987833 8.853904 3.784638 9.410371 10.163706 8.186239 10.648896 10.988020 2.755126 2.114169 1.085860 5.340406 7.542107 8.212423 7.040452 7.272091 7.962056 6.542637 9.318117 6.494618 4.775141 10.650804 7.636560 9.023645 7.600053 11.448293 12.008746 3.587357 2.469387 3.077245 1.852295 0.000000 C17H21N3O2S 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 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9562,-.1679,-1.1851;1.3766,2.2116,-1.0777;-2.2091,-1.7821,.799;-.564,1.148,-.3464;-.7858,-.0427,.3963;.5291,-1.822,1.3031;-1.2614,2.3407,.2597;1.4579,.0839,.0603;.8512,1.2417,-.5281;.455,-.6671,.632;2.9092,-.1888,.084;-1.4654,3.4191,-.7987;-.5457,2.8465,1.5118;3.4682,-1.3107,-.5652;-1.946,-.7879,.1499;3.7517,.7138,.7514;4.8545,-1.5022,-.4926;2.6192,-2.2882,-1.3408;5.1269,.5114,.8057;5.6799,-.6088,.1851;-4.439,-1.2477,-.9333;-5.2912,-.7811,.2039;-5.5152,-1.4931,1.3067;-2.2424,1.9622,.5495;-2.0995,4.2083,-.3847;-.5174,3.8612,-1.1054;-1.9598,3.0075,-1.6819;-1.1498,3.6236,1.988;.4289,3.2762,1.2673;-.404,2.0392,2.2357;3.3124,1.5802,1.2336;1.4173,-2.2945,1.3726;-.3061,-2.2878,1.6261;5.2923,-2.3615,-.9912;1.7842,-1.7881,-1.837;3.2148,-2.7983,-2.1012;2.1942,-3.0615,-.6911;5.7606,1.22,1.3277;6.7505,-.7809,.2195;-4.9666,-1.1639,-1.8872;-4.0999,-2.276,-.81;-5.7387,.2037,.0891;-6.1512,-1.1156,2.101;-5.0743,-2.475,1.4502; 0.4594205 0.1438862 0.1236936 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= 655 655 655 655 655 MxSgAt= 44 MxSgA2= 44. 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= 640 RedAO= T EigKep= 1.16D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 7.92D-07 NBFU= 637 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= 655 655 655 655 655 MxSgAt= 44 MxSgA2= 44. 1 -1.32004427e+00 -1.75800037e+00 1.41509172e+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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000166699 -0.008992683 -0.008624786 -0.006469214 -0.017006133 -0.003334025 0.003519985 0.017174022 0.005112134 0.002917269 -0.008041651 -0.005392703 0.003670819 0.004925996 0.006796412 -0.002138376 0.011878896 0.002519337 0.005974169 -0.003916546 0.003734422 -0.002822541 -0.000048702 0.000057459 -0.001941494 0.009311339 0.000267352 -0.004070682 -0.003218903 -0.000454065 0.001813938 -0.000625452 0.000240846 0.001215068 -0.004189970 -0.002247482 -0.001763372 -0.000415333 0.004873125 0.000618089 0.002238149 -0.001789273 0.000097151 -0.005585727 -0.001826819 0.001243477 -0.003299994 0.004369876 -0.002439858 0.002957227 -0.002775056 0.001691378 0.001822163 -0.003555846 -0.002606767 -0.002616042 0.002927498 -0.005168117 0.000796446 0.000104286 0.004433495 0.003998017 -0.003237367 0.001980160 -0.000999445 -0.000347772 0.001653281 0.002550835 0.002697748 -0.000250915 0.001062257 -0.000178771 0.001516130 -0.000928317 0.001687496 -0.002709637 0.000794025 -0.000309997 0.000175321 0.000874036 -0.001645854 0.001475189 -0.001309756 0.000745718 -0.001453177 -0.000560267 -0.001663509 -0.000269089 0.002111227 -0.000356157 0.000950423 -0.000884021 0.000087890 -0.001794721 0.000195740 -0.000367095 0.003292494 -0.000017535 0.000111004 -0.000406551 0.000787215 -0.000928704 0.001513334 -0.001103508 0.000042614 -0.001380500 0.000427941 -0.001392441 0.001031300 0.001545174 0.001405580 -0.000827719 -0.000850077 0.000961961 -0.001583237 0.000152548 -0.000013521 0.000204535 -0.001168881 -0.000797412 -0.001332050 0.000672497 0.001215441 0.000339857 -0.001722596 0.000215349 0.001135513 -0.000209462 0.001713397 -0.001201060 0.001435251 -0.000648288 0.017174022 0.003623736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1373.70293386347 -1373.70293788222 -0.000004018748 -1373.70293787571 0.000000006509 -1373.70293794115 -0.000000065438 -1373.70293794238 -0.000000001230 -1373.70293794344 -0.000000001061 -1373.70293794352 -0.000000000079 -1373.70293794346 0.000000000054 -1373.70293794337 0.000000000094 -1373.70293794 9 1.368900510886e+03 -7.466413172795e+03 2.599860950224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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) PT256059.200S 2022-11-25T23:13:14.000 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 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.202361 -0.433372 -0.259757 0.432485 0.002883 -0.528656 -0.086128 1.009327 -0.631603 -0.678284 0.492524 -0.590251 -0.464437 0.657567 -0.213952 -0.357778 -0.388040 -0.560361 -0.457286 -0.147852 -0.509364 0.053991 -0.452871 0.172736 0.159573 0.174148 0.158059 0.168150 0.173921 0.159682 0.154363 0.331833 0.351319 0.148910 0.164055 0.163880 0.182051 0.153799 0.154763 0.232987 0.223626 0.165166 0.158742 0.157091 -0.00000 -88.87519 -19.13786 -19.09575 -14.41042 -14.37512 -14.34916 -10.32970 -10.28453 -10.27593 -10.21595 -10.21054 -10.18828 -10.18650 -10.18296 -10.17528 -10.17351 -10.17337 -10.17111 -10.17082 -10.16841 -10.16071 -10.15624 -10.15330 -7.96132 -5.92494 -5.92086 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2.80837 2.81070 2.82539 2.82858 2.83269 2.83907 2.85259 2.86700 2.88145 2.89178 2.89970 2.90646 2.91606 2.92629 2.93603 2.93867 2.94429 2.95937 2.96442 2.96909 2.97835 2.99099 3.00395 3.02494 3.03937 3.06126 3.09022 3.10387 3.11149 3.13120 3.15413 3.16994 3.17863 3.20820 3.22852 3.23636 3.30333 3.30594 3.32104 3.34215 3.35530 3.37585 3.37934 3.38907 3.42559 3.44799 3.50186 3.52143 3.53021 3.54184 3.54801 3.57032 3.58260 3.61186 3.64471 3.69040 3.72987 3.78263 3.80004 3.80632 3.80813 3.83466 3.85365 3.85921 3.87944 3.90781 3.92813 3.94323 3.97796 4.02117 4.04438 4.06289 4.07047 4.12624 4.18067 4.21012 4.27503 4.30405 4.33605 4.35785 4.42384 4.77525 4.78351 4.85524 4.97295 5.05270 5.09071 5.14480 5.26243 5.27731 5.33089 5.73936 5.82784 7.98848 17.34391 17.49062 17.54122 23.61711 23.74687 23.77217 23.81567 23.83882 23.87306 23.92382 23.95122 23.96845 23.98895 23.99635 24.02886 24.05055 24.09984 24.15034 24.19282 24.26281 35.50700 35.52890 35.70892 49.96407 50.07333 189.16751 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 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.184609 -0.437552 -0.271177 0.394294 0.051317 -0.512063 -0.087409 0.954937 -0.592801 -0.642509 0.486484 -0.586369 -0.461144 0.663086 -0.242463 -0.373628 -0.417714 -0.548618 -0.441254 -0.137733 -0.469980 0.020815 -0.446613 0.171164 0.159646 0.175777 0.157773 0.169008 0.174890 0.161043 0.157203 0.329502 0.345720 0.150813 0.166472 0.165022 0.178577 0.155837 0.156699 0.232601 0.220622 0.165527 0.160817 0.158771 -0.00000 -1.40551335e+00 -1.91418604e+00 1.20855264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5725 -4.8654 3.0718 6.7728 -129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543 9.7310 -1.9222 -7.8089 -14.9610 8.1450 9.4543 -31.3254 -33.0909 4.3273 -11.6229 -19.0414 -0.9870 -27.1621 -16.3026 25.5185 14.3724 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9417,-.0907,-1.2861;-1.3239,-2.4421,-.436;2.1891,1.9819,.2101;.6012,-1.1815,-.0655;.8051,.1694,.3246;-.5394,2.0996,.7532;1.341,-2.1527,.8207;-1.4403,-.0889,.091;-.8141,-1.3496,-.1801;-.4472,.8085,.415;-2.8976,.1503,.0769;1.5538,-3.4716,.0858;.6623,-2.3178,2.1801;-3.498,1.0446,-.8354;1.9404,.8445,-.1416;-3.7034,-.5567,.9828;-4.8873,1.2201,-.7823;-2.6897,1.7948,-1.8658;-5.0823,-.3754,1.0151;-5.6762,.5251,.1307;4.3999,1.0473,-1.3703;5.285,.9211,-.1713;5.5105,1.9078,.6941;2.3168,-1.6902,.9738;2.2161,-4.1073,.6804;.6123,-3.9992,-.0672;2.0207,-3.3025,-.8875;1.2954,-2.9257,2.8322;-.305,-2.8173,2.0843;.5127,-1.3487,2.6641;-3.2325,-1.2524,1.6687;-1.4384,2.5551,.7155;.289,2.6521,.9185;-5.3569,1.9045,-1.4821;-1.8511,1.1969,-2.2303;-3.3126,2.0693,-2.7201;-2.2734,2.7228,-1.4582;-5.6873,-.9304,1.7238;-6.7501,.6781,.1443;4.9117,.7209,-2.2796;4.036,2.0636,-1.5191;5.7563,-.0489,-.0287;6.1709,1.771,1.5444;5.0465,2.8829,.5798; Gaussian 16 GINC-BELVIS4 APULGAR Optimization fenpyrazamine CONF28 octanol EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9417,-.0907,-1.2861;-1.3239,-2.4421,-.436;2.1891,1.9819,.2101;.6012,-1.1815,-.0655;.8051,.1694,.3246;-.5394,2.0996,.7532;1.341,-2.1527,.8207;-1.4403,-.0889,.091;-.8141,-1.3496,-.1801;-.4472,.8085,.415;-2.8976,.1503,.0769;1.5538,-3.4716,.0858;.6623,-2.3178,2.1801;-3.498,1.0446,-.8354;1.9404,.8445,-.1416;-3.7034,-.5567,.9828;-4.8873,1.2201,-.7823;-2.6897,1.7948,-1.8658;-5.0823,-.3754,1.0151;-5.6762,.5251,.1307;4.3999,1.0473,-1.3703;5.285,.9211,-.1713;5.5105,1.9078,.6941;2.3168,-1.6902,.9738;2.2161,-4.1073,.6804;.6123,-3.9992,-.0672;2.0207,-3.3025,-.8875;1.2954,-2.9257,2.8322;-.305,-2.8173,2.0843;.5127,-1.3487,2.6641;-3.2325,-1.2524,1.6687;-1.4384,2.5551,.7155;.289,2.6521,.9185;-5.3569,1.9045,-1.4821;-1.8511,1.1969,-2.2303;-3.3126,2.0693,-2.7201;-2.2734,2.7228,-1.4582;-5.6873,-.9304,1.7238;-6.7501,.6781,.1443;4.9117,.7209,-2.2796;4.036,2.0636,-1.5191;5.7563,-.0489,-.0287;6.1709,1.771,1.5444;5.0465,2.8829,.5798; Optimization fenpyrazamine CONF28 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/octanol/CONF28/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 15 21 9 15 5 7 9 10 15 10 32 33 12 13 24 9 10 11 14 16 25 26 27 28 29 30 17 18 19 31 20 34 35 36 37 20 38 39 22 40 41 23 42 43 44 1.7853 1.8516 1.2325 1.2162 1.4208 1.5087 1.4299 1.4089 1.4007 1.3378 1.0085 1.0093 1.5247 1.5283 1.0906 1.4334 1.3772 1.4769 1.4115 1.4036 1.0937 1.0901 1.0927 1.0934 1.0928 1.0936 1.4013 1.5093 1.3911 1.0845 1.3925 1.0856 1.0925 1.0923 1.0957 1.3948 1.0846 1.0848 1.4956 1.0933 1.0897 1.3317 1.0878 1.0853 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 5 5 7 4 4 10 10 10 32 4 4 4 12 12 13 9 9 10 2 2 4 5 5 6 8 8 14 7 7 7 25 25 26 7 7 7 28 28 29 11 11 17 1 1 3 11 11 19 14 14 20 14 14 14 35 35 36 16 16 20 17 17 19 1 1 1 22 22 40 21 21 23 22 22 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 7 9 9 10 15 15 32 33 33 12 13 24 13 24 24 10 11 11 4 8 8 6 8 8 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 3 5 5 19 31 31 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 22 40 41 40 41 41 23 42 42 43 44 44 98.5643 112.3586 106.0145 117.1794 108.7446 118.8986 121.5423 119.1952 120.8732 119.3737 110.0091 111.9792 104.3715 113.4037 108.0316 108.5632 107.616 124.8682 127.4592 122.0219 129.6587 108.2893 121.0141 109.2815 129.6968 121.9069 118.6024 119.4782 108.9795 111.4562 110.8023 108.5456 108.3884 108.5925 109.4727 111.3776 111.0178 108.0993 107.9347 108.8313 118.4619 121.8937 119.6403 124.0961 114.548 121.3501 121.2237 118.8159 119.96 121.5977 118.9058 119.49 111.5209 110.699 111.7515 108.3174 107.2152 107.1386 119.4352 120.0881 120.4767 119.786 119.9061 120.3046 112.1944 102.887 108.4474 111.3806 112.6897 108.7329 123.9641 115.8934 120.1425 121.247 121.643 117.1097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 15 15 15 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 15 15 4 4 10 10 32 32 33 33 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 14 14 11 11 18 18 11 11 11 17 17 17 11 11 31 31 14 14 34 34 16 16 38 38 1 1 40 40 41 41 21 21 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 15 15 21 21 21 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 3 5 22 40 41 10 15 10 15 12 13 24 12 13 24 2 8 2 8 6 8 6 8 1 3 1 3 5 8 5 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 5 6 5 6 14 16 14 16 17 18 17 18 19 31 19 31 20 34 20 34 35 36 37 35 36 37 20 38 20 38 19 39 19 39 17 39 17 39 23 42 23 42 23 42 43 44 43 44 10.1154 -170.7581 77.7638 -162.4179 -47.3545 -130.4314 84.6513 -1.2403 -146.1576 -157.7976 75.1297 -42.1159 79.0724 -48.0003 -165.2459 -175.991 2.1921 -49.6732 128.5099 -179.2986 -0.2124 -35.4853 143.6008 4.0554 -176.7916 -136.255 42.898 173.6026 -5.2763 2.2215 -176.6574 171.6656 -68.5616 52.4881 -62.0617 57.7111 178.7608 58.3162 178.089 -60.8613 -172.8127 67.6976 -53.7513 61.9649 -57.5248 -178.9737 -58.1113 -177.6009 60.9502 175.6368 -2.3622 -1.7972 -179.7962 1.5837 -179.4342 178.9313 -2.0866 -117.2166 61.4865 65.8649 -115.4321 -179.7951 0.9458 1.5129 -177.7461 -179.8892 0.3343 -1.1539 179.0695 -0.802 -179.8648 178.4742 -0.5885 34.4438 155.1172 -85.5471 -144.8068 -24.1334 95.2023 0.031 -179.9059 179.805 -0.1318 -0.3123 -179.666 178.7451 -0.6086 0.7034 -179.9455 -179.36 -0.0089 -116.9592 63.0283 128.3069 -51.7056 5.7925 -174.22 -179.2988 0.5001 0.7142 -179.4869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00111 0.00204 0.00313 0.00335 0.00600 0.00692 0.00773 0.00923 0.00975 0.01065 0.01382 0.01500 0.01712 0.01733 0.01904 0.01972 0.02119 0.02198 0.02345 0.02465 0.02691 0.02715 0.02739 0.02893 0.02921 0.03175 0.04002 0.04030 0.04036 0.04437 0.04472 0.04512 0.04606 0.04729 0.04924 0.05269 0.05522 0.05617 0.05908 0.06516 0.06898 0.08955 0.10304 0.10616 0.10860 0.11188 0.11724 0.12023 0.12098 0.12169 0.12272 0.12414 0.12469 0.13092 0.13297 0.13355 0.13411 0.14065 0.14675 0.14854 0.14899 0.15172 0.15737 0.15955 0.16897 0.17075 0.17272 0.18188 0.18762 0.18943 0.19123 0.19209 0.19291 0.19381 0.20260 0.20655 0.22823 0.23028 0.23783 0.25363 0.26662 0.28329 0.28845 0.30303 0.30643 0.31647 0.31848 0.32424 0.32801 0.33203 0.33347 0.33432 0.33524 0.33548 0.33746 0.33822 0.34200 0.34292 0.34409 0.34540 0.34627 0.34945 0.35358 0.35448 0.35470 0.35531 0.35616 0.35636 0.35801 0.36292 0.40050 0.41123 0.42102 0.43238 0.44176 0.45977 0.46562 0.47056 0.47593 0.48574 0.49939 0.55484 0.62142 0.72292 0.78113 Angle between quadratic step and forces= 81.72 degrees. 1 2 0.00058869 0.00000040 0.00000038 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.37369 3.49896 2.32901 2.29820 2.68484 2.85099 2.70203 2.66250 2.64692 2.52806 1.90585 1.90736 2.88135 2.88815 2.06096 2.70882 2.60248 2.79096 2.66743 2.65234 2.06684 2.05995 2.06494 2.06619 2.06512 2.06651 2.64812 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-0.00010 -0.00009 0.00006 0.00003 0.00005 0.00002 3.37366 3.49895 2.32900 2.29821 2.68485 2.85101 2.70214 2.66252 2.64698 2.52799 1.90585 1.90735 2.88135 2.88815 2.06096 2.70879 2.60251 2.79096 2.66744 2.65232 2.06685 2.05995 2.06494 2.06620 2.06512 2.06652 2.64810 2.85206 2.62884 2.04945 2.63142 2.05155 2.06459 2.06415 2.07066 2.63586 2.04951 2.05005 2.82633 2.06612 2.05920 2.51651 2.05567 2.05090 2.05198 1.72028 1.96094 1.85026 2.04506 1.89798 2.07514 2.12128 2.08033 2.10968 2.08345 1.92001 1.95444 1.82162 1.97926 1.88550 1.89477 1.87825 2.17930 2.22464 2.12966 2.26297 1.89003 2.11211 1.90732 2.26362 2.12768 2.07000 2.08529 1.90205 1.94526 1.93387 1.89448 1.89174 1.89529 1.91067 1.94392 1.93762 1.88669 1.88381 1.89945 2.06756 2.12735 2.08820 2.16591 1.99922 2.11795 2.11575 2.07373 2.09369 2.12227 2.07531 2.08549 1.94633 1.93210 1.95051 1.89050 1.87119 1.86994 2.08453 2.09593 2.10272 2.09066 2.09275 2.09972 1.95819 1.79572 1.89275 1.94395 1.96680 1.89775 2.16358 2.02272 2.09688 2.11616 2.12308 2.04395 0.17635 -2.98044 1.35735 -2.83461 -0.82638 -2.27620 1.47776 -0.02162 -2.55084 -2.75413 1.31121 -0.73511 1.38026 -0.83759 -2.88391 -3.07164 0.03823 -0.86721 2.24265 -3.12938 -0.00371 -0.61943 2.50624 0.07048 -3.08584 -2.37835 0.74852 3.03018 -0.09188 0.03890 -3.08317 2.99631 -1.19645 0.91625 -1.08296 1.00747 3.12017 1.01801 3.10843 -1.06205 -3.01602 1.18167 -0.93800 1.08161 -1.00388 -3.12356 -1.01410 -3.09959 1.06392 3.06545 -0.04120 -0.03120 -3.13785 0.02762 -3.13170 3.12276 -0.03657 -2.04537 1.07346 1.15019 -2.01416 -3.13815 0.01645 0.02640 -3.10219 -3.13954 0.00593 -0.02014 3.12533 -0.01399 -3.13924 3.11490 -0.01035 0.60310 2.70923 -1.49105 -2.52534 -0.41921 1.66369 0.00054 -3.13996 3.13822 -0.00228 -0.00546 -3.13576 3.11969 -0.01060 0.01228 -3.14065 -3.13041 -0.00016 -2.04143 1.09996 2.23926 -0.90253 0.10099 -3.04080 -3.12929 0.00876 0.01251 -3.13262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.003107 0.000589 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.807329e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 663 A 640 A 640 1010 663 88 88 2123.9980444968 44 44 44 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 -0.0505030067 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.944407 0.000000 2.664673 5.685920 0.000000 2.856179 2.330723 3.550202 0.000000 2.688297 3.454126 2.283300 1.420757 0.000000 4.590675 4.759915 2.784483 3.568824 2.391051 0.000000 3.354520 2.960519 4.264568 1.508677 2.434218 4.649986 0.000000 4.593313 2.414276 4.180271 2.320700 2.272254 2.457608 3.539373 0.000000 4.112731 1.232458 4.502217 1.429855 2.276824 3.583761 2.508247 1.433445 0.000000 3.897116 3.472675 2.892890 2.300037 1.408932 1.337794 3.483001 1.377173 2.268533 0.000000 6.001157 3.075797 5.408028 3.746397 3.711067 3.133429 4.880902 1.476914 2.580051 2.559685 0.000000 3.903698 3.100526 5.491718 2.484990 3.724819 5.988741 1.524746 4.517420 3.190759 4.736256 5.738799 0.000000 4.708555 3.286955 4.969847 2.517517 3.106397 4.795169 1.528341 3.708499 2.947506 3.757751 4.815407 2.551848 0.000000 6.554589 4.128382 5.857893 4.727731 4.541879 3.520013 6.031722 2.525362 3.655775 3.305558 1.411542 6.838551 6.140618 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3.077245 1.852295 0.000000 C17H21N3O2S 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 0 310.2657999999998 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0.4594205 0.1438862 0.1236936 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= 640 RedAO= T EigKep= 1.16D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 7.92D-07 NBFU= 637 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= 655 655 655 655 655 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.70293794345 -1373.70293794 1 1.368900511602e+03 -7.466413172107e+03 2.599860948820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13645 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= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.83D-14 1.00D-09 XBig12= 3.06D+02 5.33D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.83D-14 1.00D-09 XBig12= 5.57D+01 1.09D+00. 132 vectors produced by pass 2 Test12= 4.83D-14 1.00D-09 XBig12= 5.49D-01 6.45D-02. 132 vectors produced by pass 3 Test12= 4.83D-14 1.00D-09 XBig12= 1.96D-03 3.91D-03. 132 vectors produced by pass 4 Test12= 4.83D-14 1.00D-09 XBig12= 4.97D-06 2.38D-04. 122 vectors produced by pass 5 Test12= 4.83D-14 1.00D-09 XBig12= 8.26D-09 5.65D-06. 42 vectors produced by pass 6 Test12= 4.83D-14 1.00D-09 XBig12= 1.21D-11 2.67D-07. 3 vectors produced by pass 7 Test12= 4.83D-14 1.00D-09 XBig12= 1.52D-14 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 827 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.291 20.996 352.326 0.204 -14.939 284.480 426.889 26.348 404.158 -1.357 -32.906 338.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT137785.200S 2022-11-26T00:49:13.000 -88.87519 -19.13786 -19.09575 -14.41042 -14.37512 -14.34916 -10.32970 -10.28454 -10.27593 -10.21595 -10.21054 -10.18828 -10.18650 -10.18296 -10.17528 -10.17351 -10.17337 -10.17111 -10.17082 -10.16841 -10.16071 -10.15624 -10.15330 -7.96132 -5.92494 -5.92086 -5.91592 -1.10155 -1.06223 -1.02245 -0.95366 -0.86655 -0.86278 -0.83126 -0.81590 -0.77606 -0.76774 -0.76470 -0.74199 -0.69217 -0.68822 -0.68085 -0.64180 -0.63393 -0.60528 -0.59871 -0.58624 -0.57632 -0.56286 -0.53415 -0.51597 -0.50859 -0.50557 -0.49633 -0.48277 -0.46854 -0.46400 -0.45602 -0.45251 -0.44592 -0.43917 -0.42975 -0.42702 -0.42003 -0.41702 -0.41250 -0.40852 -0.40165 -0.39081 -0.38287 -0.37812 -0.37460 -0.36417 -0.36186 -0.35799 -0.35390 -0.34729 -0.34525 -0.34320 -0.33122 -0.30258 -0.27755 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2.17316 2.17750 2.20565 2.20877 2.21424 2.22550 2.23352 2.25010 2.25729 2.27122 2.28467 2.29147 2.31452 2.32515 2.34505 2.36048 2.36582 2.37731 2.39454 2.39732 2.41575 2.42762 2.44529 2.45989 2.47145 2.47777 2.49302 2.51091 2.52113 2.53491 2.54166 2.54531 2.55536 2.56128 2.57414 2.58152 2.58555 2.59972 2.60527 2.61203 2.62554 2.62634 2.64814 2.65298 2.65610 2.66881 2.68510 2.70142 2.70579 2.70972 2.71154 2.72227 2.73030 2.74157 2.74264 2.74695 2.75417 2.75863 2.77146 2.77736 2.78692 2.79468 2.80837 2.81070 2.82539 2.82858 2.83269 2.83907 2.85259 2.86700 2.88145 2.89178 2.89970 2.90646 2.91606 2.92629 2.93603 2.93867 2.94429 2.95937 2.96442 2.96909 2.97835 2.99099 3.00395 3.02494 3.03937 3.06126 3.09022 3.10387 3.11149 3.13120 3.15413 3.16994 3.17863 3.20820 3.22852 3.23636 3.30333 3.30594 3.32104 3.34215 3.35530 3.37585 3.37934 3.38907 3.42559 3.44799 3.50186 3.52143 3.53021 3.54184 3.54801 3.57032 3.58260 3.61186 3.64471 3.69040 3.72987 3.78263 3.80004 3.80632 3.80813 3.83466 3.85365 3.85921 3.87944 3.90781 3.92813 3.94323 3.97796 4.02117 4.04438 4.06289 4.07047 4.12624 4.18067 4.21012 4.27503 4.30405 4.33605 4.35785 4.42384 4.77525 4.78351 4.85524 4.97295 5.05270 5.09071 5.14480 5.26243 5.27731 5.33089 5.73936 5.82784 7.98848 17.34391 17.49062 17.54122 23.61711 23.74687 23.77217 23.81567 23.83882 23.87306 23.92382 23.95122 23.96845 23.98895 23.99635 24.02886 24.05055 24.09984 24.15034 24.19282 24.26281 35.50700 35.52890 35.70892 49.96407 50.07333 189.16751 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 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.184609 -0.437552 -0.271177 0.394294 0.051317 -0.512063 -0.087409 0.954937 -0.592801 -0.642509 0.486484 -0.586369 -0.461144 0.663086 -0.242463 -0.373628 -0.417714 -0.548618 -0.441254 -0.137733 -0.469980 0.020815 -0.446613 0.171164 0.159646 0.175777 0.157773 0.169008 0.174890 0.161043 0.157203 0.329502 0.345720 0.150813 0.166472 0.165022 0.178577 0.155837 0.156699 0.232601 0.220622 0.165527 0.160817 0.158771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N N C C C C C C C C C C C C C C C C C 0.184609 -0.437552 -0.271177 0.394294 0.051317 0.163159 0.083755 0.954937 -0.592801 -0.642509 0.486484 -0.093172 0.043797 0.663086 -0.242463 -0.216425 -0.266902 -0.038548 -0.285416 0.018966 -0.016757 0.186342 -0.127025 -0.00000 -1.40551340e+00 -1.91418539e+00 1.20855254e+00 4.24290611e+02 2.09957848e+01 3.52325988e+02 2.04190702e-01 -1.49385776e+01 2.84480439e+02 -9.8742 -4.7571 -0.0012 -0.0008 0.0010 5.0220 25.3128 32.6578 38.0523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9652 32.3386 37.8517 49.5482 58.2012 60.5609 72.2769 90.1853 103.5857 114.9785 125.1552 146.6759 154.1045 178.5629 201.6750 217.3242 229.2575 253.1373 258.7379 265.8547 275.9389 291.4790 309.8066 329.9712 348.0042 381.6770 409.3507 419.6676 444.8374 456.2590 465.7386 470.0711 508.6259 534.9712 546.0515 564.3472 574.5647 587.0013 628.4527 635.9719 651.0127 698.6096 705.5668 731.2058 740.2313 762.1019 775.4754 805.3268 826.7025 858.4419 884.1324 885.8994 921.2914 944.0877 946.0557 956.9059 958.8589 960.8701 970.3313 1004.5173 1008.4201 1018.8150 1024.3592 1059.7956 1066.2544 1110.0153 1113.7748 1134.9055 1146.8359 1163.2280 1172.4741 1184.2696 1204.5230 1212.4204 1231.9808 1234.3118 1255.3916 1273.3608 1303.7926 1313.5073 1328.3755 1333.4020 1353.2263 1402.1782 1409.3454 1414.4857 1422.0297 1433.8074 1451.6798 1457.4869 1470.3606 1473.2446 1481.0750 1482.3512 1487.7324 1490.5847 1500.1975 1520.8190 1596.1866 1604.0744 1625.0131 1639.4796 1675.0243 1691.9957 1707.2408 3019.6004 3029.0119 3036.8183 3059.9065 3074.5703 3079.9941 3095.2546 3098.9202 3103.8703 3105.5551 3122.4564 3126.7944 3127.7903 3143.3399 3155.0117 3165.1890 3175.0724 3186.5814 3212.8408 3569.0589 3694.3354 4.5004 4.0148 4.8253 4.6785 3.6784 4.5524 3.8551 3.9672 3.3118 3.4047 1.9153 2.9982 3.4998 2.4633 3.4732 2.4341 1.4609 1.6605 1.1682 2.5710 2.5000 4.0314 2.9133 3.0270 3.6078 3.5620 4.6956 2.7427 5.2615 3.0771 3.0193 2.6340 3.5973 3.1540 1.8405 4.2116 4.6660 2.1938 5.8460 6.3574 7.9703 5.3667 7.9151 2.5405 2.4659 1.7181 4.7292 5.1574 4.2294 4.1232 1.4038 1.4465 3.8035 2.1533 1.2362 2.7792 1.3652 1.4234 1.4543 1.3147 1.5141 3.8684 1.1304 1.5403 2.2595 1.5837 2.1481 1.8084 2.3398 2.3206 4.6923 1.1027 2.2518 2.5104 3.3191 1.3891 5.9785 1.2570 1.7973 4.5210 1.2293 3.6651 1.3828 1.2795 1.2450 1.2321 1.2543 1.1269 2.2406 1.1574 1.9555 1.0441 1.2172 1.0593 1.0504 1.2017 1.0638 2.6197 2.3043 5.5539 2.7498 5.9561 5.3067 4.5315 10.8445 1.0424 1.0350 1.0374 1.0627 1.0935 1.0878 1.1023 1.1020 1.1028 1.1014 1.0822 1.0769 1.1004 1.0947 1.0874 1.0887 1.0932 1.0980 1.1165 1.0464 1.1063 0.0017 0.0025 0.0041 0.0068 0.0073 0.0098 0.0119 0.0190 0.0209 0.0265 0.0177 0.0380 0.0490 0.0463 0.0832 0.0677 0.0452 0.0627 0.0461 0.1071 0.1122 0.2018 0.1647 0.1942 0.2574 0.3057 0.4636 0.2846 0.6134 0.3774 0.3859 0.3429 0.5483 0.5318 0.3233 0.7903 0.9075 0.4454 1.3604 1.5150 1.9902 1.5432 2.3216 0.8003 0.7961 0.5879 1.6756 1.9707 1.7030 1.7902 0.6465 0.6689 1.9021 1.1308 0.6519 1.4994 0.7395 0.7743 0.8067 0.7816 0.9072 2.3657 0.6988 1.0193 1.5135 1.1497 1.5700 1.3723 1.8132 1.8501 3.8005 0.9112 1.9249 2.1742 2.9681 1.2469 5.5514 1.2008 1.8000 4.5957 1.2781 3.8393 1.4919 1.4822 1.4569 1.4524 1.4944 1.3650 2.7820 1.4485 2.4909 1.3352 1.5731 1.3715 1.3698 1.5731 1.4106 3.5700 3.4591 8.4198 4.2782 9.4325 8.7723 7.6436 18.6229 5.5999 5.5951 5.6366 5.8624 6.0901 6.0798 6.2219 6.2354 6.2598 6.2585 6.2168 6.2031 6.3429 6.3727 6.3774 6.4262 6.4931 6.5692 6.7903 7.8531 8.8962 0.0588 2.2308 0.5825 1.1077 0.4375 3.4047 4.1674 0.4003 1.4263 3.2826 3.0928 28.4920 10.7184 71.0242 11.4617 2.1049 8.4001 150.0134 48.3900 15.5108 25.4583 22.6099 1.5751 8.2423 4.3499 10.9744 0.9708 0.6082 4.6049 21.5567 2.2182 9.1567 20.1650 7.4825 12.3448 3.0634 6.5428 15.5678 36.2976 23.2440 72.8919 8.5596 10.9969 56.4969 31.5207 85.3535 44.4798 59.3334 3.6620 30.0506 15.2818 13.8018 26.4096 7.6144 1.2190 60.4814 117.1286 1.9830 3.2653 0.2812 12.5984 240.3379 21.5501 9.1624 4.3320 17.2973 104.9848 47.9646 155.7069 192.1663 59.4412 0.1175 60.8090 23.2200 52.2330 10.5482 298.1543 6.9493 6.3298 61.1900 2.2310 386.1486 6.5269 23.9745 28.5461 4.8616 20.1614 9.3324 139.8545 23.9545 95.2731 6.7853 21.9901 7.5272 34.9388 9.0730 17.9495 67.2845 285.1549 3.6121 2204.3885 226.3837 394.9587 14.3467 15.3659 31.4280 27.1062 26.2167 7.4583 22.9888 2.0708 29.3529 43.8222 24.1628 32.7023 4.4047 4.9190 30.2233 8.7521 8.6183 5.5843 31.9139 22.7097 12.7451 258.3051 216.1849 -0.06 -0.02 -0.01 0.01 -0.03 -0.04 -0.01 -0.02 -0.03 0.00 -0.04 -0.07 0.00 -0.04 -0.08 -0.00 -0.05 -0.09 0.00 -0.04 -0.05 0.00 -0.03 -0.04 0.01 -0.03 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Gaussian 16 26-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 310.2657999999998 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oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/octanol/CO #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 fenpyrazamine CONF28 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 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 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 663 A 640 A 640 1010 663 88 88 2123.9980444968 44 44 44 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 -0.0505030067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.944407 0.000000 2.664673 5.685920 0.000000 2.856179 2.330723 3.550202 0.000000 2.688297 3.454126 2.283300 1.420757 0.000000 4.590675 4.759915 2.784483 3.568824 2.391051 0.000000 3.354520 2.960519 4.264568 1.508677 2.434218 4.649986 0.000000 4.593313 2.414276 4.180271 2.320700 2.272254 2.457608 3.539373 0.000000 4.112731 1.232458 4.502217 1.429855 2.276824 3.583761 2.508247 1.433445 0.000000 3.897116 3.472675 2.892890 2.300037 1.408932 1.337794 3.483001 1.377173 2.268533 0.000000 6.001157 3.075797 5.408028 3.746397 3.711067 3.133429 4.880902 1.476914 2.580051 2.559685 0.000000 3.903698 3.100526 5.491718 2.484990 3.724819 5.988741 1.524746 4.517420 3.190759 4.736256 5.738799 0.000000 4.708555 3.286955 4.969847 2.517517 3.106397 4.795169 1.528341 3.708499 2.947506 3.757751 4.815407 2.551848 0.000000 6.554589 4.128382 5.857893 4.727731 4.541879 3.520013 6.031722 2.525362 3.655775 3.305558 1.411542 6.838551 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2.469387 3.077245 1.852295 0.000000 C17H21N3O2S 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 0 310.2657999999998 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0.4594205 0.1438862 0.1236936 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= 640 RedAO= T EigKep= 1.16D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 7.92D-07 NBFU= 637 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= 655 655 655 655 655 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.70293794352 -1373.70293794358 -0.000000000057 -1373.70293794 2 1.368900511140e+03 -7.466413171349e+03 2.599860948524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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. PT1855.200S 2022-11-26T00:50:38.000 -88.87519 -19.13786 -19.09575 -14.41042 -14.37512 -14.34916 -10.32970 -10.28453 -10.27593 -10.21595 -10.21054 -10.18828 -10.18650 -10.18296 -10.17528 -10.17351 -10.17337 -10.17111 -10.17082 -10.16841 -10.16071 -10.15624 -10.15330 -7.96132 -5.92494 -5.92086 -5.91592 -1.10155 -1.06223 -1.02245 -0.95366 -0.86655 -0.86278 -0.83126 -0.81590 -0.77606 -0.76774 -0.76470 -0.74199 -0.69217 -0.68822 -0.68085 -0.64180 -0.63393 -0.60528 -0.59871 -0.58624 -0.57632 -0.56286 -0.53415 -0.51597 -0.50859 -0.50557 -0.49633 -0.48277 -0.46854 -0.46400 -0.45602 -0.45251 -0.44592 -0.43917 -0.42975 -0.42702 -0.42003 -0.41702 -0.41250 -0.40852 -0.40165 -0.39081 -0.38287 -0.37812 -0.37460 -0.36417 -0.36186 -0.35799 -0.35390 -0.34729 -0.34525 -0.34320 -0.33122 -0.30258 -0.27755 -0.27232 -0.26654 -0.26054 -0.25163 -0.24821 -0.22435 -0.04256 -0.02185 -0.01887 -0.01390 -0.01104 -0.00362 0.00807 0.01470 0.02110 0.02188 0.02807 0.03105 0.03631 0.03866 0.04074 0.04449 0.04857 0.04986 0.05849 0.05964 0.06124 0.06561 0.06650 0.07063 0.07329 0.07626 0.08011 0.08184 0.08301 0.09039 0.09163 0.09592 0.09952 0.10070 0.10483 0.10625 0.10919 0.11296 0.11497 0.12005 0.12386 0.12729 0.12864 0.13223 0.13357 0.13695 0.14130 0.14440 0.14587 0.14787 0.15096 0.15394 0.16134 0.16356 0.16563 0.16737 0.17110 0.17506 0.17649 0.17922 0.18150 0.18535 0.18566 0.18921 0.19283 0.19493 0.19809 0.20296 0.20497 0.20535 0.20896 0.21207 0.21393 0.21488 0.21672 0.21788 0.22201 0.22381 0.22578 0.23110 0.23178 0.23319 0.23722 0.24093 0.24473 0.24543 0.24795 0.25210 0.25226 0.25704 0.25998 0.26311 0.26568 0.26620 0.27317 0.27458 0.27599 0.28016 0.28086 0.28890 0.29052 0.29368 0.30293 0.30335 0.30804 0.31321 0.31427 0.31842 0.32101 0.32741 0.32894 0.33406 0.33584 0.33890 0.34267 0.34734 0.34916 0.35312 0.35888 0.35979 0.36311 0.36998 0.37240 0.37523 0.37862 0.38073 0.38557 0.38653 0.39595 0.40306 0.41170 0.41371 0.41515 0.41811 0.43702 0.44026 0.44612 0.44939 0.45993 0.46261 0.47140 0.47985 0.48473 0.48906 0.50083 0.51214 0.51574 0.52055 0.53041 0.53722 0.54508 0.55123 0.55566 0.56263 0.56422 0.56541 0.56920 0.57782 0.58290 0.58913 0.59717 0.60050 0.60379 0.60810 0.61146 0.61596 0.62346 0.62487 0.62860 0.64552 0.64751 0.65325 0.66065 0.66806 0.67384 0.67455 0.68067 0.68546 0.69092 0.69548 0.69860 0.70645 0.70717 0.70934 0.71138 0.71724 0.72304 0.72493 0.72683 0.73032 0.73225 0.73483 0.74120 0.74594 0.75343 0.75593 0.76094 0.76508 0.77045 0.77301 0.77783 0.78433 0.79577 0.80459 0.80626 0.81220 0.81925 0.82373 0.83375 0.83517 0.84961 0.85098 0.86155 0.86506 0.87526 0.87998 0.88877 0.89826 0.90185 0.91371 0.91983 0.92341 0.93189 0.93543 0.93709 0.94696 0.95425 0.96104 0.97428 0.98339 0.98796 0.99139 1.00448 1.01303 1.01895 1.02641 1.03203 1.05001 1.05221 1.05908 1.06549 1.07532 1.08370 1.08792 1.08878 1.10461 1.11797 1.12558 1.13034 1.14380 1.14744 1.16040 1.16215 1.17431 1.18447 1.18918 1.19680 1.21928 1.23110 1.23577 1.24523 1.26516 1.27565 1.30084 1.30373 1.31605 1.32457 1.32940 1.34237 1.35310 1.37088 1.38607 1.39513 1.40648 1.41833 1.42781 1.44559 1.45786 1.46525 1.47815 1.48001 1.49046 1.49573 1.49767 1.50669 1.51950 1.52801 1.53157 1.53681 1.54627 1.56268 1.57008 1.57200 1.57448 1.57847 1.58864 1.59189 1.59866 1.60663 1.60859 1.61711 1.62991 1.63922 1.64343 1.64642 1.65185 1.65735 1.66015 1.66821 1.67395 1.68316 1.68598 1.69271 1.69545 1.70569 1.72325 1.72359 1.73138 1.73796 1.75167 1.75574 1.76231 1.77370 1.78221 1.78664 1.79263 1.79562 1.80618 1.81897 1.82184 1.83267 1.83690 1.84495 1.84897 1.85583 1.86301 1.86958 1.87756 1.88199 1.90372 1.91043 1.91865 1.92258 1.93910 1.94352 1.95472 1.95989 1.96267 1.98094 1.99026 1.99638 2.00956 2.02480 2.02883 2.03913 2.03926 2.05254 2.06105 2.06825 2.07482 2.09680 2.11443 2.12482 2.13264 2.14438 2.15572 2.15690 2.17316 2.17750 2.20565 2.20877 2.21424 2.22550 2.23352 2.25010 2.25729 2.27122 2.28467 2.29147 2.31452 2.32515 2.34505 2.36048 2.36582 2.37731 2.39454 2.39732 2.41575 2.42762 2.44529 2.45989 2.47145 2.47777 2.49302 2.51091 2.52113 2.53491 2.54166 2.54531 2.55536 2.56128 2.57414 2.58152 2.58555 2.59972 2.60527 2.61203 2.62554 2.62634 2.64814 2.65298 2.65610 2.66881 2.68510 2.70142 2.70579 2.70972 2.71154 2.72227 2.73030 2.74157 2.74264 2.74695 2.75417 2.75863 2.77146 2.77736 2.78692 2.79468 2.80837 2.81070 2.82539 2.82858 2.83269 2.83907 2.85259 2.86700 2.88145 2.89178 2.89970 2.90646 2.91606 2.92629 2.93603 2.93867 2.94429 2.95937 2.96442 2.96909 2.97835 2.99099 3.00395 3.02494 3.03937 3.06126 3.09022 3.10387 3.11149 3.13120 3.15413 3.16994 3.17863 3.20820 3.22852 3.23636 3.30333 3.30594 3.32104 3.34215 3.35530 3.37585 3.37934 3.38907 3.42559 3.44799 3.50186 3.52143 3.53021 3.54184 3.54801 3.57032 3.58260 3.61186 3.64471 3.69040 3.72987 3.78263 3.80004 3.80632 3.80813 3.83466 3.85365 3.85921 3.87944 3.90781 3.92813 3.94323 3.97796 4.02117 4.04438 4.06289 4.07047 4.12624 4.18067 4.21012 4.27503 4.30405 4.33605 4.35785 4.42384 4.77525 4.78351 4.85524 4.97295 5.05270 5.09071 5.14480 5.26243 5.27731 5.33089 5.73936 5.82784 7.98848 17.34391 17.49062 17.54122 23.61711 23.74687 23.77217 23.81567 23.83882 23.87306 23.92382 23.95122 23.96845 23.98895 23.99635 24.02886 24.05055 24.09984 24.15034 24.19282 24.26281 35.50700 35.52890 35.70892 49.96407 50.07333 189.16751 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 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.184609 -0.437552 -0.271177 0.394294 0.051317 -0.512063 -0.087409 0.954937 -0.592801 -0.642509 0.486484 -0.586369 -0.461144 0.663086 -0.242463 -0.373628 -0.417714 -0.548618 -0.441254 -0.137733 -0.469980 0.020815 -0.446613 0.171164 0.159646 0.175777 0.157773 0.169008 0.174890 0.161043 0.157203 0.329502 0.345720 0.150813 0.166472 0.165022 0.178577 0.155837 0.156699 0.232601 0.220622 0.165527 0.160817 0.158771 -0.00000 -3.5725 -4.8654 3.0718 6.7728 -129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543 9.7310 -1.9222 -7.8089 -14.9610 8.1450 9.4543 -31.3254 -33.0909 4.3273 -11.6229 -19.0414 -0.9870 -27.1621 -16.3026 25.5185 14.3724 -8297.5539 -2429.2824 -908.3042 -119.1968 88.5897 -90.8794 21.2299 -3.1169 -6.6178 -1865.9083 -1604.0556 -548.3326 113.5940 13.3486 5.7485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2022-11-26T00:00:00.000 0 Wavefunction fenpyrazamine CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1373.7029379 RMSD=3.176e-09 Dipole=1.3765076,2.1970562,0.6150977 Quadrupole=7.5953601,-5.8878307,-1.7075294,-12.2485873,-2.9298582,-6.8991814 PG=C01 [X(C17H21N3O2S1)] 0 2.9417385852 -0.0907036647 -1.2860899805 0 -1.3238617244 -2.4421143491 -0.4359838432 0 2.1890889449 1.9818509382 0.2100781649 0 0.6011754489 -1.1814560666 -0.0655245235 0 0.80512798 0.1693920424 0.324557758 0 -0.5393703745 2.0996013379 0.7532088033 0 1.3410143678 -2.1526874129 0.8207348064 0 -1.4402813285 -0.0889365359 0.0910172369 0 -0.8141326868 -1.3495724025 -0.180091095 0 -0.4472267403 0.8085433678 0.4150216236 0 -2.8976167055 0.1503335478 0.0768890887 0 1.5538354247 -3.471586879 0.0858461244 0 0.6622756781 -2.317828322 2.1800976461 0 -3.4980340798 1.0445708322 -0.8354104003 0 1.9403733029 0.844540959 -0.1416249601 0 -3.7034396818 -0.5567440282 0.9827963957 0 -4.887305333 1.2201279363 -0.7822996683 0 -2.6897362672 1.7948044701 -1.8657767241 0 -5.0823085684 -0.3754213127 1.015061449 0 -5.6761552736 0.5250700658 0.1307207257 0 4.3999083516 1.0472568455 -1.3702970105 0 5.2850025234 0.921102813 -0.1712898584 0 5.5104968685 1.9078286937 0.6941045445 0 2.3167967467 -1.6902265967 0.973773916 0 2.2161207634 -4.1072537065 0.6804388634 0 0.6123094276 -3.9991868813 -0.0672387664 0 2.0207289487 -3.3025259139 -0.8875298028 0 1.295380578 -2.9256703028 2.8321626794 0 -0.3049708755 -2.8173295638 2.0843238136 0 0.5126799172 -1.3486972711 2.66410312 0 -3.2324534191 -1.2523839095 1.6686822582 0 -1.4384096181 2.5550606928 0.7155365976 0 0.2889836297 2.6521104499 0.9184602369 0 -5.3568925975 1.9045084909 -1.4820945948 0 -1.8511389898 1.1969148163 -2.2303082866 0 -3.31260964 2.0693094458 -2.7200581614 0 -2.2734197002 2.7228476275 -1.4582485693 0 -5.687252013 -0.930394962 1.7237949507 0 -6.7500637646 0.6781009775 0.1442778022 0 4.9117217545 0.7208942402 -2.2796483017 0 4.036033115 2.0635545751 -1.519078699 0 5.7562618521 -0.0488988697 -0.0286588257 0 6.1708793421 1.770952258 1.5444075865 0 5.0465092986 2.8828940149 0.5798478908 Gaussian 16 26-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9417,-.0907,-1.2861;-1.3239,-2.4421,-.436;2.1891,1.9819,.2101;.6012,-1.1815,-.0655;.8051,.1694,.3246;-.5394,2.0996,.7532;1.341,-2.1527,.8207;-1.4403,-.0889,.091;-.8141,-1.3496,-.1801;-.4472,.8085,.415;-2.8976,.1503,.0769;1.5538,-3.4716,.0858;.6623,-2.3178,2.1801;-3.498,1.0446,-.8354;1.9404,.8445,-.1416;-3.7034,-.5567,.9828;-4.8873,1.2201,-.7823;-2.6897,1.7948,-1.8658;-5.0823,-.3754,1.0151;-5.6762,.5251,.1307;4.3999,1.0473,-1.3703;5.285,.9211,-.1713;5.5105,1.9078,.6941;2.3168,-1.6902,.9738;2.2161,-4.1073,.6804;.6123,-3.9992,-.0672;2.0207,-3.3025,-.8875;1.2954,-2.9257,2.8322;-.305,-2.8173,2.0843;.5127,-1.3487,2.6641;-3.2325,-1.2524,1.6687;-1.4384,2.5551,.7155;.289,2.6521,.9185;-5.3569,1.9045,-1.4821;-1.8511,1.1969,-2.2303;-3.3126,2.0693,-2.7201;-2.2734,2.7228,-1.4582;-5.6873,-.9304,1.7238;-6.7501,.6781,.1443;4.9117,.7209,-2.2796;4.036,2.0636,-1.5191;5.7563,-.0489,-.0287;6.1709,1.771,1.5444;5.0465,2.8829,.5798; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/octanol/CO #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 fenpyrazamine CONF28 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 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 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 663 A 640 A 640 1010 663 88 88 2123.9980444968 44 44 44 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 -0.0505030067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.944407 0.000000 2.664673 5.685920 0.000000 2.856179 2.330723 3.550202 0.000000 2.688297 3.454126 2.283300 1.420757 0.000000 4.590675 4.759915 2.784483 3.568824 2.391051 0.000000 3.354520 2.960519 4.264568 1.508677 2.434218 4.649986 0.000000 4.593313 2.414276 4.180271 2.320700 2.272254 2.457608 3.539373 0.000000 4.112731 1.232458 4.502217 1.429855 2.276824 3.583761 2.508247 1.433445 0.000000 3.897116 3.472675 2.892890 2.300037 1.408932 1.337794 3.483001 1.377173 2.268533 0.000000 6.001157 3.075797 5.408028 3.746397 3.711067 3.133429 4.880902 1.476914 2.580051 2.559685 0.000000 3.903698 3.100526 5.491718 2.484990 3.724819 5.988741 1.524746 4.517420 3.190759 4.736256 5.738799 0.000000 4.708555 3.286955 4.969847 2.517517 3.106397 4.795169 1.528341 3.708499 2.947506 3.757751 4.815407 2.551848 0.000000 6.554589 4.128382 5.857893 4.727731 4.541879 3.520013 6.031722 2.525362 3.655775 3.305558 1.411542 6.838551 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2.469387 3.077245 1.852295 0.000000 C17H21N3O2S 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 0 310.2657999999998 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0.4594205 0.1438862 0.1236936 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= 640 RedAO= T EigKep= 1.16D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 7.92D-07 NBFU= 637 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= 655 655 655 655 655 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.70293794353 -1373.70293794347 0.000000000059 -1373.70293794 2 1.368900511140e+03 -7.466413171349e+03 2.599860948524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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 4.3306 286.30 0.1568 0.000 88 89 0.68832 -1373.54379049 2 Singlet-A 4.7095 263.26 0.2359 0.000 86 89 0.20748 88 90 0.64802 3 Singlet-A 4.7997 258.31 0.0488 0.000 86 89 0.51155 87 89 -0.37828 88 90 -0.21001 4 Singlet-A 4.8685 254.67 0.0332 0.000 86 89 -0.16106 87 89 -0.13016 87 90 -0.24856 88 91 -0.29863 88 92 0.49879 88 93 -0.18420 5 Singlet-A 4.9563 250.15 0.0465 0.000 83 89 0.23633 85 89 0.26891 86 89 0.33802 87 89 0.38077 87 91 -0.10268 88 91 -0.18930 88 92 0.11025 6 Singlet-A 5.0565 245.20 0.0583 0.000 86 89 0.12708 87 89 0.11259 88 91 0.49489 88 92 0.20885 88 93 -0.37362 7 Singlet-A 5.1593 240.31 0.0214 0.000 83 89 0.28743 85 89 0.40085 86 89 -0.12977 87 89 -0.38776 88 91 0.17397 8 Singlet-A 5.2306 237.04 0.0343 0.000 85 89 -0.15520 88 91 0.27433 88 92 0.32925 88 93 0.49719 88 94 0.10183 9 Singlet-A 5.3407 232.15 0.0278 0.000 85 92 -0.17803 87 90 -0.33538 88 92 -0.19578 88 94 0.48382 88 95 -0.16742 10 Singlet-A 5.3619 231.23 0.0091 0.000 83 89 0.40670 84 89 -0.35054 85 89 -0.28843 86 91 -0.11521 87 90 -0.14699 88 94 -0.12920 PT67752.800S 2022-11-26T01:42:07.000 -88.87519 -19.13786 -19.09575 -14.41042 -14.37512 -14.34916 -10.32970 -10.28453 -10.27593 -10.21595 -10.21054 -10.18828 -10.18650 -10.18296 -10.17528 -10.17351 -10.17337 -10.17111 -10.17082 -10.16841 -10.16071 -10.15624 -10.15330 -7.96132 -5.92494 -5.92086 -5.91592 -1.10155 -1.06223 -1.02245 -0.95366 -0.86655 -0.86278 -0.83126 -0.81590 -0.77606 -0.76774 -0.76470 -0.74199 -0.69217 -0.68822 -0.68085 -0.64180 -0.63393 -0.60528 -0.59871 -0.58624 -0.57632 -0.56286 -0.53415 -0.51597 -0.50859 -0.50557 -0.49633 -0.48277 -0.46854 -0.46400 -0.45602 -0.45251 -0.44592 -0.43917 -0.42975 -0.42702 -0.42003 -0.41702 -0.41250 -0.40852 -0.40165 -0.39081 -0.38287 -0.37812 -0.37460 -0.36417 -0.36186 -0.35799 -0.35390 -0.34729 -0.34525 -0.34320 -0.33122 -0.30258 -0.27755 -0.27232 -0.26654 -0.26054 -0.25163 -0.24821 -0.22435 -0.04256 -0.02185 -0.01887 -0.01390 -0.01104 -0.00362 0.00807 0.01470 0.02110 0.02188 0.02807 0.03105 0.03631 0.03866 0.04074 0.04449 0.04857 0.04986 0.05849 0.05964 0.06124 0.06561 0.06650 0.07063 0.07329 0.07626 0.08011 0.08184 0.08301 0.09039 0.09163 0.09592 0.09952 0.10070 0.10483 0.10625 0.10919 0.11296 0.11497 0.12005 0.12386 0.12729 0.12864 0.13223 0.13357 0.13695 0.14130 0.14440 0.14587 0.14787 0.15096 0.15394 0.16134 0.16356 0.16563 0.16737 0.17110 0.17506 0.17649 0.17922 0.18150 0.18535 0.18566 0.18921 0.19283 0.19493 0.19809 0.20296 0.20497 0.20535 0.20896 0.21207 0.21393 0.21488 0.21672 0.21788 0.22201 0.22381 0.22578 0.23110 0.23178 0.23319 0.23722 0.24093 0.24473 0.24543 0.24795 0.25210 0.25226 0.25704 0.25998 0.26311 0.26568 0.26620 0.27317 0.27458 0.27599 0.28016 0.28086 0.28890 0.29052 0.29368 0.30293 0.30335 0.30804 0.31321 0.31427 0.31842 0.32101 0.32741 0.32894 0.33406 0.33584 0.33890 0.34267 0.34734 0.34916 0.35312 0.35888 0.35979 0.36311 0.36998 0.37240 0.37523 0.37862 0.38073 0.38557 0.38653 0.39595 0.40306 0.41170 0.41371 0.41515 0.41811 0.43702 0.44026 0.44612 0.44939 0.45993 0.46261 0.47140 0.47985 0.48473 0.48906 0.50083 0.51214 0.51574 0.52055 0.53041 0.53722 0.54508 0.55123 0.55566 0.56263 0.56422 0.56541 0.56920 0.57782 0.58290 0.58913 0.59717 0.60050 0.60379 0.60810 0.61146 0.61596 0.62346 0.62487 0.62860 0.64552 0.64751 0.65325 0.66065 0.66806 0.67384 0.67455 0.68067 0.68546 0.69092 0.69548 0.69860 0.70645 0.70717 0.70934 0.71138 0.71724 0.72304 0.72493 0.72683 0.73032 0.73225 0.73483 0.74120 0.74594 0.75343 0.75593 0.76094 0.76508 0.77045 0.77301 0.77783 0.78433 0.79577 0.80459 0.80626 0.81220 0.81925 0.82373 0.83375 0.83517 0.84961 0.85098 0.86155 0.86506 0.87526 0.87998 0.88877 0.89826 0.90185 0.91371 0.91983 0.92341 0.93189 0.93543 0.93709 0.94696 0.95425 0.96104 0.97428 0.98339 0.98796 0.99139 1.00448 1.01303 1.01895 1.02641 1.03203 1.05001 1.05221 1.05908 1.06549 1.07532 1.08370 1.08792 1.08878 1.10461 1.11797 1.12558 1.13034 1.14380 1.14744 1.16040 1.16215 1.17431 1.18447 1.18918 1.19680 1.21928 1.23110 1.23577 1.24523 1.26516 1.27565 1.30084 1.30373 1.31605 1.32457 1.32940 1.34237 1.35310 1.37088 1.38607 1.39513 1.40648 1.41833 1.42781 1.44559 1.45786 1.46525 1.47815 1.48001 1.49046 1.49573 1.49767 1.50669 1.51950 1.52801 1.53157 1.53681 1.54627 1.56268 1.57008 1.57200 1.57448 1.57847 1.58864 1.59189 1.59866 1.60663 1.60859 1.61711 1.62991 1.63922 1.64343 1.64642 1.65185 1.65735 1.66015 1.66821 1.67395 1.68316 1.68598 1.69271 1.69545 1.70569 1.72325 1.72359 1.73138 1.73796 1.75167 1.75574 1.76231 1.77370 1.78221 1.78664 1.79263 1.79562 1.80618 1.81897 1.82184 1.83267 1.83690 1.84495 1.84897 1.85583 1.86301 1.86958 1.87756 1.88199 1.90372 1.91043 1.91865 1.92258 1.93910 1.94352 1.95472 1.95989 1.96267 1.98094 1.99026 1.99638 2.00956 2.02480 2.02883 2.03913 2.03926 2.05254 2.06105 2.06825 2.07482 2.09680 2.11443 2.12482 2.13264 2.14438 2.15572 2.15690 2.17316 2.17750 2.20565 2.20877 2.21424 2.22550 2.23352 2.25010 2.25729 2.27122 2.28467 2.29147 2.31452 2.32515 2.34505 2.36048 2.36582 2.37731 2.39454 2.39732 2.41575 2.42762 2.44529 2.45989 2.47145 2.47777 2.49302 2.51091 2.52113 2.53491 2.54166 2.54531 2.55536 2.56128 2.57414 2.58152 2.58555 2.59972 2.60527 2.61203 2.62554 2.62634 2.64814 2.65298 2.65610 2.66881 2.68510 2.70142 2.70579 2.70972 2.71154 2.72227 2.73030 2.74157 2.74264 2.74695 2.75417 2.75863 2.77146 2.77736 2.78692 2.79468 2.80837 2.81070 2.82539 2.82858 2.83269 2.83907 2.85259 2.86700 2.88145 2.89178 2.89970 2.90646 2.91606 2.92629 2.93603 2.93867 2.94429 2.95937 2.96442 2.96909 2.97835 2.99099 3.00395 3.02494 3.03937 3.06126 3.09022 3.10387 3.11149 3.13120 3.15413 3.16994 3.17863 3.20820 3.22852 3.23636 3.30333 3.30594 3.32104 3.34215 3.35530 3.37585 3.37934 3.38907 3.42559 3.44799 3.50186 3.52143 3.53021 3.54184 3.54801 3.57032 3.58260 3.61186 3.64471 3.69040 3.72987 3.78263 3.80004 3.80632 3.80813 3.83466 3.85365 3.85921 3.87944 3.90781 3.92813 3.94323 3.97796 4.02117 4.04438 4.06289 4.07047 4.12624 4.18067 4.21012 4.27503 4.30405 4.33605 4.35785 4.42384 4.77525 4.78351 4.85524 4.97295 5.05270 5.09071 5.14480 5.26243 5.27731 5.33089 5.73936 5.82784 7.98848 17.34391 17.49062 17.54122 23.61711 23.74687 23.77217 23.81567 23.83882 23.87306 23.92382 23.95122 23.96845 23.98895 23.99635 24.02886 24.05055 24.09984 24.15034 24.19282 24.26281 35.50700 35.52890 35.70892 49.96407 50.07333 189.16751 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 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.184609 -0.437552 -0.271177 0.394294 0.051317 -0.512063 -0.087409 0.954937 -0.592801 -0.642509 0.486484 -0.586369 -0.461144 0.663086 -0.242463 -0.373628 -0.417714 -0.548618 -0.441254 -0.137733 -0.469980 0.020815 -0.446613 0.171164 0.159646 0.175777 0.157773 0.169008 0.174890 0.161043 0.157203 0.329502 0.345720 0.150813 0.166472 0.165022 0.178577 0.155837 0.156699 0.232601 0.220622 0.165527 0.160817 0.158771 0.00000 -3.5725 -4.8654 3.0718 6.7728 -129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543 9.7310 -1.9222 -7.8089 -14.9610 8.1450 9.4543 -31.3254 -33.0909 4.3273 -11.6229 -19.0414 -0.9870 -27.1621 -16.3026 25.5185 14.3724 -8297.5539 -2429.2824 -908.3042 -119.1968 88.5897 -90.8794 21.2299 -3.1169 -6.6178 -1865.9083 -1604.0556 -548.3326 113.5940 13.3486 5.7485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2022-11-26T00:00:00.000 0 Electronic spectrum fenpyrazamine CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1373.7029379 RMSD=3.115e-09 PG=C01 [X(C17H21N3O2S1)] 0 2.9417385852 -0.0907036647 -1.2860899805 0 -1.3238617244 -2.4421143491 -0.4359838432 0 2.1890889449 1.9818509382 0.2100781649 0 0.6011754489 -1.1814560666 -0.0655245235 0 0.80512798 0.1693920424 0.324557758 0 -0.5393703745 2.0996013379 0.7532088033 0 1.3410143678 -2.1526874129 0.8207348064 0 -1.4402813285 -0.0889365359 0.0910172369 0 -0.8141326868 -1.3495724025 -0.180091095 0 -0.4472267403 0.8085433678 0.4150216236 0 -2.8976167055 0.1503335478 0.0768890887 0 1.5538354247 -3.471586879 0.0858461244 0 0.6622756781 -2.317828322 2.1800976461 0 -3.4980340798 1.0445708322 -0.8354104003 0 1.9403733029 0.844540959 -0.1416249601 0 -3.7034396818 -0.5567440282 0.9827963957 0 -4.887305333 1.2201279363 -0.7822996683 0 -2.6897362672 1.7948044701 -1.8657767241 0 -5.0823085684 -0.3754213127 1.015061449 0 -5.6761552736 0.5250700658 0.1307207257 0 4.3999083516 1.0472568455 -1.3702970105 0 5.2850025234 0.921102813 -0.1712898584 0 5.5104968685 1.9078286937 0.6941045445 0 2.3167967467 -1.6902265967 0.973773916 0 2.2161207634 -4.1072537065 0.6804388634 0 0.6123094276 -3.9991868813 -0.0672387664 0 2.0207289487 -3.3025259139 -0.8875298028 0 1.295380578 -2.9256703028 2.8321626794 0 -0.3049708755 -2.8173295638 2.0843238136 0 0.5126799172 -1.3486972711 2.66410312 0 -3.2324534191 -1.2523839095 1.6686822582 0 -1.4384096181 2.5550606928 0.7155365976 0 0.2889836297 2.6521104499 0.9184602369 0 -5.3568925975 1.9045084909 -1.4820945948 0 -1.8511389898 1.1969148163 -2.2303082866 0 -3.31260964 2.0693094458 -2.7200581614 0 -2.2734197002 2.7228476275 -1.4582485693 0 -5.687252013 -0.930394962 1.7237949507 0 -6.7500637646 0.6781009775 0.1442778022 0 4.9117217545 0.7208942402 -2.2796483017 0 4.036033115 2.0635545751 -1.519078699 0 5.7562618521 -0.0488988697 -0.0286588257 0 6.1708793421 1.770952258 1.5444075865 0 5.0465092986 2.8828940149 0.5798478908 Gaussian 16 26-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9417,-.0907,-1.2861;-1.3239,-2.4421,-.436;2.1891,1.9819,.2101;.6012,-1.1815,-.0655;.8051,.1694,.3246;-.5394,2.0996,.7532;1.341,-2.1527,.8207;-1.4403,-.0889,.091;-.8141,-1.3496,-.1801;-.4472,.8085,.415;-2.8976,.1503,.0769;1.5538,-3.4716,.0858;.6623,-2.3178,2.1801;-3.498,1.0446,-.8354;1.9404,.8445,-.1416;-3.7034,-.5567,.9828;-4.8873,1.2201,-.7823;-2.6897,1.7948,-1.8658;-5.0823,-.3754,1.0151;-5.6762,.5251,.1307;4.3999,1.0473,-1.3703;5.285,.9211,-.1713;5.5105,1.9078,.6941;2.3168,-1.6902,.9738;2.2161,-4.1073,.6804;.6123,-3.9992,-.0672;2.0207,-3.3025,-.8875;1.2954,-2.9257,2.8322;-.305,-2.8173,2.0843;.5127,-1.3487,2.6641;-3.2325,-1.2524,1.6687;-1.4384,2.5551,.7155;.289,2.6521,.9185;-5.3569,1.9045,-1.4821;-1.8511,1.1969,-2.2303;-3.3126,2.0693,-2.7201;-2.2734,2.7228,-1.4582;-5.6873,-.9304,1.7238;-6.7501,.6781,.1443;4.9117,.7209,-2.2796;4.036,2.0636,-1.5191;5.7563,-.0489,-.0287;6.1709,1.771,1.5444;5.0465,2.8829,.5798; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/octanol/CO #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 fenpyrazamine CONF28 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 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 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 1232 A 1094 A 1094 1579 1232 88 88 2123.9980444968 44 44 44 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 -0.0505030067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.944407 0.000000 2.664673 5.685920 0.000000 2.856179 2.330723 3.550202 0.000000 2.688297 3.454126 2.283300 1.420757 0.000000 4.590675 4.759915 2.784483 3.568824 2.391051 0.000000 3.354520 2.960519 4.264568 1.508677 2.434218 4.649986 0.000000 4.593313 2.414276 4.180271 2.320700 2.272254 2.457608 3.539373 0.000000 4.112731 1.232458 4.502217 1.429855 2.276824 3.583761 2.508247 1.433445 0.000000 3.897116 3.472675 2.892890 2.300037 1.408932 1.337794 3.483001 1.377173 2.268533 0.000000 6.001157 3.075797 5.408028 3.746397 3.711067 3.133429 4.880902 1.476914 2.580051 2.559685 0.000000 3.903698 3.100526 5.491718 2.484990 3.724819 5.988741 1.524746 4.517420 3.190759 4.736256 5.738799 0.000000 4.708555 3.286955 4.969847 2.517517 3.106397 4.795169 1.528341 3.708499 2.947506 3.757751 4.815407 2.551848 0.000000 6.554589 4.128382 5.857893 4.727731 4.541879 3.520013 6.031722 2.525362 3.655775 3.305558 1.411542 6.838551 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2.469387 3.077245 1.852295 0.000000 C17H21N3O2S 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 0 310.2657999999998 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0.4594205 0.1438862 0.1236936 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= 1094 RedAO= T EigKep= 1.24D-06 NBF= 1094 NBsUse= 1090 1.00D-06 EigRej= 6.64D-07 NBFU= 1090 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= 1207 1207 1207 1207 1207 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.70907162396 -1373.77512677443 -0.066055150471 -1373.77503384733 0.000092927100 -1373.77545916434 -0.000425317015 -1373.77551282613 -0.000053661789 -1373.77551834606 -0.000005519932 -1373.77551902447 -0.000000678404 -1373.77551904432 -0.000000019855 -1373.77551904780 -0.000000003479 -1373.77551904798 -0.000000000175 -1373.77551904810 -0.000000000125 -1373.77551904812 -0.000000000025 -1373.77551905 12 1.368580872568e+03 -7.466503539761e+03 2.600198374404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243656237 LenY= 4242137181 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. PT44873.900S 2022-11-26T02:19:29.000 -88.87423 -19.13557 -19.09416 -14.40813 -14.37371 -14.34722 -10.32549 -10.28171 -10.27261 -10.21424 -10.20844 -10.18686 -10.18528 -10.18182 -10.17313 -10.17209 -10.17194 -10.16976 -10.16948 -10.16715 -10.15939 -10.15485 -10.15201 -7.95922 -5.92250 -5.91883 -5.91453 -1.09664 -1.05775 -1.01832 -0.95077 -0.86451 -0.85998 -0.82845 -0.81335 -0.77443 -0.76604 -0.76256 -0.73994 -0.69056 -0.68753 -0.67915 -0.63946 -0.63181 -0.60216 -0.59724 -0.58428 -0.57467 -0.56192 -0.53191 -0.51411 -0.50669 -0.50382 -0.49463 -0.48096 -0.46689 -0.46230 -0.45474 -0.45148 -0.44461 -0.43762 -0.42812 -0.42580 -0.41862 -0.41646 -0.41135 -0.40728 -0.40065 -0.39003 -0.38225 -0.37735 -0.37384 -0.36306 -0.36123 -0.35774 -0.35337 -0.34667 -0.34403 -0.34205 -0.33033 -0.30078 -0.27694 -0.27138 -0.26607 -0.26000 -0.25083 -0.24784 -0.22363 -0.04217 -0.02191 -0.01938 -0.01419 -0.01104 -0.00462 0.00686 0.01365 0.01969 0.02069 0.02651 0.02941 0.03456 0.03732 0.03941 0.04227 0.04643 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0.91616 0.92448 0.92632 0.93471 0.93509 0.94448 0.94975 0.95332 0.96389 0.96671 0.97415 0.97746 0.98043 0.99028 0.99221 0.99356 1.00204 1.00735 1.00898 1.01349 1.01828 1.02188 1.03108 1.03833 1.04313 1.05001 1.05042 1.06010 1.06429 1.06734 1.07262 1.07578 1.07918 1.08182 1.08634 1.09312 1.10108 1.10420 1.10521 1.11262 1.11542 1.12241 1.12338 1.12963 1.13243 1.13850 1.14248 1.14797 1.15061 1.15283 1.15911 1.16441 1.16652 1.17282 1.17537 1.17699 1.18465 1.18779 1.19233 1.19335 1.20033 1.20471 1.20583 1.21224 1.21888 1.21904 1.22383 1.23095 1.23537 1.23573 1.24145 1.24822 1.25063 1.25263 1.26058 1.26692 1.27069 1.27228 1.27577 1.27705 1.28453 1.28789 1.29162 1.30061 1.30486 1.30809 1.31322 1.31857 1.32382 1.32626 1.33019 1.33195 1.33707 1.33984 1.34586 1.34919 1.35129 1.35522 1.36124 1.36997 1.37281 1.37901 1.38103 1.38396 1.39196 1.39340 1.40495 1.40603 1.41098 1.41725 1.41873 1.42308 1.42905 1.43321 1.44105 1.44687 1.44788 1.45280 1.45860 1.46605 1.46763 1.47738 1.47810 1.48295 1.48469 1.49408 1.49872 1.50324 1.50718 1.50789 1.51383 1.52047 1.52764 1.52956 1.53193 1.53665 1.54004 1.55303 1.55534 1.56262 1.57093 1.57624 1.57993 1.58899 1.59828 1.60266 1.60440 1.60928 1.61381 1.61879 1.62623 1.63562 1.63958 1.64502 1.65301 1.65936 1.67346 1.67848 1.68439 1.69086 1.70032 1.70932 1.72295 1.72572 1.72905 1.73689 1.74555 1.75152 1.75437 1.76014 1.77205 1.78428 1.79404 1.79886 1.80662 1.81374 1.82781 1.83994 1.84861 1.85093 1.86106 1.87094 1.87324 1.88833 1.89167 1.90308 1.91642 1.92537 1.92634 1.93853 1.94385 1.95253 1.95596 1.96628 1.96932 1.97269 1.98240 1.99788 2.00539 2.01183 2.01571 2.02208 2.02651 2.03592 2.04735 2.06045 2.06190 2.06765 2.07736 2.08798 2.09660 2.10514 2.10947 2.11137 2.12186 2.12466 2.13600 2.14289 2.15197 2.15788 2.16445 2.16753 2.17363 2.18058 2.19793 2.20335 2.21871 2.23123 2.23572 2.24954 2.25813 2.26333 2.26976 2.27588 2.28980 2.29321 2.30545 2.31090 2.32669 2.35488 2.37243 2.37784 2.38288 2.38778 2.40037 2.41259 2.42005 2.43090 2.44737 2.45445 2.45627 2.46722 2.47455 2.48136 2.48659 2.52705 2.53374 2.54894 2.55936 2.56098 2.57471 2.60328 2.61884 2.62371 2.63528 2.65660 2.66181 2.66862 2.67318 2.69864 2.69917 2.73592 2.73922 2.75333 2.76098 2.76401 2.77604 2.77911 2.79117 2.80091 2.80846 2.81385 2.81945 2.82620 2.82836 2.84286 2.84944 2.85374 2.85754 2.86507 2.87249 2.88451 2.88748 2.89212 2.89825 2.90325 2.90411 2.91767 2.92228 2.92776 2.94354 2.94545 2.94802 2.95500 2.96168 2.96426 2.97699 2.98412 2.99345 3.00107 3.00954 3.01532 3.01685 3.02844 3.03846 3.04191 3.05213 3.06202 3.06489 3.07379 3.07645 3.08597 3.09321 3.09688 3.10392 3.11014 3.11820 3.11978 3.12785 3.13807 3.14656 3.15967 3.16500 3.17280 3.18219 3.19197 3.19367 3.19856 3.20549 3.21417 3.22499 3.22817 3.23334 3.23754 3.24239 3.24745 3.25393 3.26342 3.26668 3.27845 3.28152 3.28755 3.28879 3.29869 3.30246 3.31318 3.32790 3.32919 3.33507 3.33940 3.34693 3.35115 3.36153 3.37264 3.37741 3.39480 3.39845 3.40098 3.41035 3.41183 3.42658 3.43155 3.43249 3.44729 3.46204 3.46489 3.46941 3.48094 3.48699 3.49679 3.50283 3.50483 3.52584 3.53838 3.54434 3.55202 3.56055 3.56740 3.57427 3.57935 3.58419 3.59650 3.59935 3.61428 3.62838 3.63153 3.63824 3.65073 3.65451 3.66173 3.67642 3.69094 3.69420 3.70390 3.71554 3.72918 3.73297 3.74546 3.75993 3.77041 3.77911 3.79063 3.80026 3.80459 3.81213 3.81862 3.83670 3.83915 3.85239 3.85706 3.86825 3.87953 3.88597 3.90010 3.90428 3.91981 3.93537 3.94942 3.97050 3.97743 3.98591 4.00267 4.00943 4.02199 4.03246 4.04000 4.04661 4.06538 4.08065 4.09719 4.10566 4.11322 4.12232 4.14315 4.15151 4.15724 4.17425 4.17863 4.18210 4.19559 4.20382 4.21195 4.21518 4.22821 4.24293 4.25399 4.25984 4.26841 4.27621 4.28906 4.29513 4.30761 4.31078 4.31816 4.32642 4.33019 4.33877 4.34405 4.35375 4.35888 4.36295 4.37190 4.38320 4.38582 4.39520 4.40060 4.40513 4.41274 4.41810 4.42538 4.42971 4.44394 4.44538 4.44810 4.45776 4.47533 4.48004 4.48787 4.50097 4.50480 4.51147 4.51939 4.53264 4.54326 4.54743 4.55144 4.55772 4.57132 4.57778 4.58156 4.58840 4.59657 4.60842 4.61217 4.61594 4.62643 4.64343 4.66106 4.67121 4.68296 4.69067 4.70487 4.72328 4.72995 4.74082 4.75327 4.75396 4.76366 4.78190 4.80109 4.80449 4.82085 4.82474 4.82783 4.84359 4.87270 4.89286 4.91492 4.92616 4.94441 4.95904 4.98022 4.98988 5.01879 5.05096 5.06010 5.08687 5.09648 5.10785 5.12118 5.14136 5.15293 5.16681 5.19142 5.19864 5.27381 5.30234 5.33459 5.34480 5.35029 5.37293 5.38642 5.43344 5.48265 5.49876 5.51512 5.52150 5.53873 5.56755 5.58434 5.59304 5.61626 5.63133 5.66298 5.67933 5.70634 5.73735 5.75902 5.77741 5.79167 5.79778 5.80921 5.81640 5.82209 5.83872 5.85379 5.85774 5.86345 5.87971 5.91824 5.95214 5.96282 6.03590 6.05587 6.07085 6.12471 6.20944 6.24720 6.28473 6.30387 6.34277 6.44515 6.58429 6.59828 6.65716 6.78258 6.79858 6.95450 7.09578 7.10260 7.13279 7.15250 7.16769 7.16867 7.19077 7.20213 7.20962 7.21341 7.23317 7.25798 7.27107 7.28027 7.30991 7.31828 7.32291 7.32655 7.33360 7.35246 7.36690 7.37178 7.38225 7.39053 7.40201 7.42071 7.43718 7.44976 7.46258 7.46998 7.48062 7.50922 7.52284 7.53046 7.54161 7.55113 7.59268 7.60049 7.62140 7.66403 7.68589 7.69009 7.70929 7.72531 7.72992 7.74240 7.75596 7.76303 7.78819 7.80283 7.81966 7.87723 7.89585 7.91183 7.94631 7.95910 7.97479 7.99291 8.00455 8.01592 8.02494 8.04210 8.06283 8.08714 8.10695 8.11749 8.13498 8.15542 8.18407 8.28623 8.29627 8.31232 8.33281 8.34550 8.35660 8.36977 8.41921 8.43804 8.47847 8.49938 8.53990 8.60021 8.64985 8.66821 8.90019 9.39106 10.28831 10.35996 10.51878 10.53289 10.58996 10.71250 10.73762 10.80218 10.94622 10.97673 11.08875 11.20916 11.27313 11.50725 12.07883 14.40462 14.45868 14.49030 14.50201 14.66608 14.69852 14.80049 14.85529 15.05493 15.12384 17.52607 17.94806 18.01365 24.06225 24.07294 24.29690 24.42193 24.44741 24.45027 24.53359 24.74669 24.95442 24.97968 24.99378 25.27696 25.34592 25.40407 25.57758 25.75842 25.77693 36.03392 36.06207 36.19492 50.43490 50.47144 189.63060 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 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.347905 -0.926457 -0.658487 -0.103300 -0.724365 -0.993188 -0.131374 0.398249 0.665253 0.926518 0.593425 -0.478435 -0.391301 0.363181 0.756728 -0.352918 -0.428094 -0.538554 -0.356890 -0.388701 -0.337618 0.186272 -0.482292 0.188372 0.162001 0.184251 0.153675 0.163454 0.190305 0.160698 0.164600 0.293562 0.290868 0.137627 0.183746 0.148804 0.177885 0.149859 0.151082 0.179036 0.189971 0.144431 0.171291 0.164736 -0.00000 -3.5994 -4.8119 2.9821 6.7084 -129.3065 -140.7276 -146.1040 -14.8328 8.2135 9.2120 9.4062 -2.0149 -7.3913 -14.8328 8.2135 9.2120 -34.6270 -33.1260 3.9863 -12.0185 -18.7020 -2.5500 -27.0936 -16.2737 25.3112 13.8529 -8316.3804 -2429.8411 -906.7344 -114.6303 91.7076 -88.0782 19.6114 -1.8589 -7.3417 -1865.5174 -1602.4686 -548.5145 110.4957 13.8376 5.7750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2022-11-26T00:00:00.000 0 Single Point fenpyrazamine CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1373.775519 RMSD=2.559e-09 Dipole=1.3869902,2.1675077,0.5864985 Quadrupole=7.3470436,-5.8329578,-1.5140858,-12.1703366,-2.9987678,-6.6502491 PG=C01 [X(C17H21N3O2S1)] 0 2.9417385852 -0.0907036647 -1.2860899805 0 -1.3238617244 -2.4421143491 -0.4359838432 0 2.1890889449 1.9818509382 0.2100781649 0 0.6011754489 -1.1814560666 -0.0655245235 0 0.80512798 0.1693920424 0.324557758 0 -0.5393703745 2.0996013379 0.7532088033 0 1.3410143678 -2.1526874129 0.8207348064 0 -1.4402813285 -0.0889365359 0.0910172369 0 -0.8141326868 -1.3495724025 -0.180091095 0 -0.4472267403 0.8085433678 0.4150216236 0 -2.8976167055 0.1503335478 0.0768890887 0 1.5538354247 -3.471586879 0.0858461244 0 0.6622756781 -2.317828322 2.1800976461 0 -3.4980340798 1.0445708322 -0.8354104003 0 1.9403733029 0.844540959 -0.1416249601 0 -3.7034396818 -0.5567440282 0.9827963957 0 -4.887305333 1.2201279363 -0.7822996683 0 -2.6897362672 1.7948044701 -1.8657767241 0 -5.0823085684 -0.3754213127 1.015061449 0 -5.6761552736 0.5250700658 0.1307207257 0 4.3999083516 1.0472568455 -1.3702970105 0 5.2850025234 0.921102813 -0.1712898584 0 5.5104968685 1.9078286937 0.6941045445 0 2.3167967467 -1.6902265967 0.973773916 0 2.2161207634 -4.1072537065 0.6804388634 0 0.6123094276 -3.9991868813 -0.0672387664 0 2.0207289487 -3.3025259139 -0.8875298028 0 1.295380578 -2.9256703028 2.8321626794 0 -0.3049708755 -2.8173295638 2.0843238136 0 0.5126799172 -1.3486972711 2.66410312 0 -3.2324534191 -1.2523839095 1.6686822582 0 -1.4384096181 2.5550606928 0.7155365976 0 0.2889836297 2.6521104499 0.9184602369 0 -5.3568925975 1.9045084909 -1.4820945948 0 -1.8511389898 1.1969148163 -2.2303082866 0 -3.31260964 2.0693094458 -2.7200581614 0 -2.2734197002 2.7228476275 -1.4582485693 0 -5.687252013 -0.930394962 1.7237949507 0 -6.7500637646 0.6781009775 0.1442778022 0 4.9117217545 0.7208942402 -2.2796483017 0 4.036033115 2.0635545751 -1.519078699 0 5.7562618521 -0.0488988697 -0.0286588257 0 6.1708793421 1.770952258 1.5444075865 0 5.0465092986 2.8828940149 0.5798478908