Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Pyridaphenthion CONF43 octanol EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H17N2O4PS)] C1[X(C14H17N2O4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 323.1995609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.955,-2.1192,1.8469;1.9447,-.7662,.9268;1.4959,.7861,1.2511;2.0115,-.8114,-.6583;3.4543,-.67,1.3901;-3.3633,2.6049,.0872;-1.6998,1.0598,-.1209;-.4886,.5865,.1869;-2.4833,.1642,-.9072;.2785,1.2758,.9409;-2.2239,2.25,.3497;-.0799,2.5461,1.4752;-1.3039,3.0121,1.1728;-2.5793,-1.1601,-.5011;-3.106,.5961,-2.0701;1.1568,-1.6275,-1.4908;4.4519,.1565,.7438;-3.3058,-2.0588,-1.2665;-3.8396,-.3094,-2.8226;-3.9421,-1.6353,-2.425;.8381,-.8719,-2.7534;5.5796,.371,1.7184;.6124,3.0981,2.0971;-1.6545,3.9637,1.5488;-2.0811,-1.4891,.4021;-3.0116,1.6205,-2.4023;1.6956,-2.5511,-1.708;.2463,-1.8872,-.9511;4.8001,-.3598,-.1518;4.0196,1.1121,.4415;-3.3784,-3.0908,-.9493;-4.3262,.0252,-3.7294;-4.5168,-2.3362,-3.0161;1.7378,-.6288,-3.3201;.204,-1.4939,-3.3864;.2978,.0514,-2.5446;6.033,-.5724,2.0235;6.3533,.9725,1.2403;5.2442,.9031,2.6088; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070312/Gau-2860786.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070312/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/octanol/CO #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 Pyridaphenthion CONF43 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 5 10 16 17 11 8 9 11 10 14 15 12 13 13 23 24 18 25 19 26 21 27 28 22 29 30 20 31 20 32 33 34 35 36 37 38 39 1.9123 1.648 1.5872 1.582 1.3485 1.4456 1.4478 1.2218 1.3363 1.4263 1.383 1.2776 1.3885 1.388 1.4238 1.4508 1.3442 1.082 1.0816 1.3861 1.0828 1.3872 1.0811 1.5055 1.0912 1.0899 1.5059 1.0908 1.0915 1.388 1.0821 1.388 1.0821 1.0821 1.0907 1.0908 1.09 1.0903 1.0904 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 14 3 3 8 6 6 7 10 10 13 11 11 12 9 9 18 9 9 19 4 4 4 21 21 27 5 5 5 22 22 29 14 14 20 15 15 20 18 18 19 16 16 16 34 34 35 17 17 17 37 37 38 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 10 16 17 9 11 11 10 14 15 15 8 12 12 7 13 13 13 23 23 12 24 24 18 25 25 19 26 26 21 27 28 27 28 28 22 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.5216 118.8267 113.3276 103.5788 98.3334 104.7155 122.8657 124.4974 124.1595 113.7318 124.7486 121.3147 119.2754 118.4039 120.8598 120.714 118.8094 117.7052 123.4852 122.022 124.1011 113.8764 117.0048 120.6528 122.3423 121.5308 116.9935 121.4649 119.5497 120.1337 120.3136 119.2525 120.8696 119.8694 108.9549 107.4882 110.0778 111.2492 110.986 108.0201 107.9634 108.4444 110.5192 111.0819 110.552 108.2662 120.222 119.4502 120.3263 120.4758 119.3756 120.1467 119.7815 120.118 120.1005 111.8983 108.8755 111.6754 107.7689 108.6439 107.8225 111.672 109.0406 111.5829 107.7509 108.7601 107.8897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 11 8 8 11 11 8 8 9 9 7 7 7 7 15 15 7 7 14 14 3 3 8 8 6 6 7 7 10 10 23 23 9 9 25 25 9 9 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 8 8 9 9 9 9 11 11 11 11 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 10 10 10 16 16 16 17 17 17 8 12 21 27 28 22 29 30 10 10 14 15 14 15 6 13 6 13 3 12 18 25 18 25 19 26 19 26 13 23 13 23 12 24 12 24 11 24 11 24 20 31 20 31 20 32 20 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 33 19 33 18 33 18 33 -63.9049 67.7758 175.203 13.7149 -115.9925 141.4398 172.3076 -65.1868 41.3007 -11.0328 169.1382 143.9758 -95.3613 22.0575 159.9885 -79.5645 38.965 -176.7461 -1.909 48.4579 -129.837 -126.5772 55.1279 -176.4094 3.3322 -1.9426 177.7989 179.6652 -0.5163 -178.3192 1.053 -0.0217 179.3505 178.8047 -0.1364 0.5493 -178.3918 -179.0674 0.7864 1.1122 -179.034 177.159 -1.6608 -2.5764 178.6038 0.5696 179.3367 -179.2816 -0.5145 -0.5347 179.9124 -179.9057 0.5413 -0.5264 179.9813 178.4254 -1.0669 60.2487 179.2634 -61.792 -58.0762 60.9385 179.8831 -178.3849 -59.3702 59.5743 59.6818 178.642 -62.2804 -59.0977 59.8625 178.94 -179.3151 -60.3549 58.7226 0.5571 -179.4015 -179.8938 0.1475 -0.0219 179.9367 179.4665 -0.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 956 624 2229.3589454707 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.05D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 Berny optimization. local minimum Step number 18 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00295 0.00503 0.00660 0.00707 0.01188 0.01644 0.01744 0.02027 0.02057 0.02128 0.02191 0.02250 0.02252 0.02255 0.02256 0.02264 0.02265 0.02279 0.02328 0.02641 0.02813 0.03037 0.03351 0.04282 0.05136 0.05411 0.05610 0.05730 0.05745 0.05788 0.05942 0.05982 0.06189 0.11223 0.11499 0.13039 0.13589 0.13677 0.14741 0.15443 0.15731 0.15862 0.16000 0.16000 0.16000 0.16002 0.16002 0.16015 0.16029 0.16047 0.16079 0.16170 0.16411 0.20340 0.21869 0.21984 0.22175 0.22347 0.22429 0.22717 0.23250 0.23849 0.24609 0.25010 0.25284 0.25616 0.25837 0.27923 0.28185 0.31060 0.31878 0.33064 0.34646 0.34683 0.34729 0.34734 0.34766 0.34782 0.34800 0.34866 0.35029 0.35153 0.35734 0.35744 0.35749 0.35776 0.35802 0.35852 0.35917 0.36648 0.38541 0.39839 0.41789 0.42910 0.43309 0.43912 0.45201 0.46790 0.47670 0.47702 0.47944 0.48377 0.50085 0.54296 0.54666 0.55325 0.58828 0.62974 0.72576 0.95230 -3.73702886e-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 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 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 3.66129 3.14394 3.01422 3.00463 2.58243 2.78153 2.78675 2.33467 2.55995 2.72257 2.64072 2.43763 2.63239 2.63202 2.69253 2.74388 2.55557 2.04643 2.04569 2.63259 2.04679 2.63222 2.04542 2.85185 2.06231 2.05640 2.85171 2.06224 2.06345 2.63598 2.04876 2.63708 2.04874 2.04906 2.06568 2.06755 2.06272 2.06508 2.06744 2.06496 2.00918 2.07321 1.99276 1.82032 1.71143 1.81126 2.16826 2.19289 2.14812 1.98373 2.17722 2.12197 2.06459 2.07345 2.09390 2.11481 2.07075 2.04596 2.16639 2.12333 2.16830 1.99154 2.04639 2.09042 2.14638 2.11987 2.03086 2.13238 2.08164 2.09079 2.11074 2.07911 2.09581 2.10824 1.88489 1.85477 1.90259 1.96036 1.94889 1.90905 1.87029 1.87973 1.88925 1.95718 1.95377 1.91052 2.09728 2.08664 2.09926 2.09982 2.08569 2.09765 2.09369 2.09482 2.09467 1.93915 1.90300 1.93163 1.89319 1.90415 1.89171 1.93530 1.90346 1.93574 1.89261 1.90208 1.89370 -1.19309 1.10962 2.96869 0.38398 -1.88108 2.61827 3.07082 -1.07886 0.78774 -0.17785 2.97762 2.46754 -1.70875 0.34701 3.01789 -1.15635 0.90773 3.14117 -0.02495 0.91566 -2.17783 -2.20228 0.98742 -3.10378 0.03166 0.01144 -3.13630 -3.12259 0.00409 -3.08968 0.04580 0.00320 3.13869 3.09368 -0.03995 0.00135 -3.13227 3.13353 -0.01138 0.00666 -3.13825 3.11596 -0.01327 -0.01930 3.13465 0.00194 3.13044 -3.13622 -0.00772 -0.00444 3.14017 -3.13985 0.00475 -0.00470 -3.13765 3.12886 -0.00409 1.04930 3.13496 -1.06897 -0.99029 1.09538 -3.10856 3.14088 -1.05664 1.02261 1.04659 3.12947 -1.06924 -1.01255 1.07033 -3.12837 3.11539 -1.08492 0.99956 0.00114 -3.14053 3.13970 -0.00197 0.00349 -3.13803 3.13638 -0.00514 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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3.14393 3.01424 3.00463 2.58242 2.78155 2.78676 2.33467 2.55994 2.72257 2.64072 2.43763 2.63238 2.63202 2.69253 2.74388 2.55557 2.04643 2.04569 2.63259 2.04679 2.63222 2.04542 2.85185 2.06231 2.05640 2.85170 2.06224 2.06344 2.63598 2.04876 2.63708 2.04874 2.04906 2.06567 2.06755 2.06271 2.06508 2.06744 2.06496 2.00914 2.07320 1.99278 1.82036 1.71143 1.81126 2.16826 2.19290 2.14812 1.98370 2.17724 2.12198 2.06457 2.07343 2.09391 2.11481 2.07073 2.04596 2.16640 2.12334 2.16830 1.99153 2.04639 2.09042 2.14637 2.11987 2.03087 2.13238 2.08164 2.09078 2.11075 2.07911 2.09581 2.10824 1.88491 1.85476 1.90261 1.96034 1.94890 1.90904 1.87028 1.87975 1.88924 1.95718 1.95378 1.91052 2.09728 2.08664 2.09926 2.09982 2.08569 2.09765 2.09370 2.09482 2.09467 1.93915 1.90300 1.93164 1.89319 1.90415 1.89170 1.93530 1.90345 1.93574 1.89261 1.90208 1.89370 -1.19292 1.10978 2.96885 0.38397 -1.88107 2.61828 3.07090 -1.07881 0.78783 -0.17814 2.97735 2.46734 -1.70896 0.34679 3.01796 -1.15628 0.90780 3.14128 -0.02496 0.91560 -2.17785 -2.20222 0.98751 -3.10380 0.03173 0.01129 -3.13636 -3.12262 0.00404 -3.08969 0.04577 0.00316 3.13863 3.09369 -0.03993 0.00141 -3.13222 3.13357 -0.01136 0.00671 -3.13822 3.11599 -0.01322 -0.01937 3.13461 0.00195 3.13043 -3.13619 -0.00771 -0.00444 3.14018 -3.13983 0.00478 -0.00471 -3.13767 3.12885 -0.00411 1.04923 3.13489 -1.06905 -0.99035 1.09532 -3.10863 3.14084 -1.05668 1.02256 1.04662 3.12948 -1.06922 -1.01253 1.07034 -3.12837 3.11541 -1.08491 0.99957 0.00118 -3.14052 3.13973 -0.00197 0.00345 -3.13803 3.13635 -0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000682 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.640200e-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 1 2 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 5 10 16 17 11 8 9 11 10 14 15 12 13 13 23 24 18 25 19 26 21 27 28 22 29 30 20 31 20 32 33 34 35 36 37 38 39 1.9375 1.6637 1.5951 1.59 1.3666 1.4719 1.4747 1.2355 1.3547 1.4407 1.3974 1.2899 1.393 1.3928 1.4248 1.452 1.3523 1.0829 1.0825 1.3931 1.0831 1.3929 1.0824 1.5091 1.0913 1.0882 1.5091 1.0913 1.0919 1.3949 1.0842 1.3955 1.0841 1.0843 1.0931 1.0941 1.0915 1.0928 1.094 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 14 3 3 8 6 6 7 10 10 13 11 11 12 9 9 18 9 9 19 4 4 4 21 21 27 5 5 5 22 22 29 14 14 20 15 15 20 18 18 19 16 16 16 34 34 35 17 17 17 37 37 38 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 10 16 17 9 11 11 10 14 15 15 8 12 12 7 13 13 13 23 23 12 24 24 18 25 25 19 26 26 21 27 28 27 28 28 22 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.1173 118.7861 114.1769 104.2969 98.0577 103.7777 124.2321 125.6434 123.0782 113.6593 124.7457 121.5798 118.2923 118.8 119.9717 121.1694 118.6453 117.2248 124.1247 121.6578 124.2347 114.1066 117.2493 119.772 122.9784 121.4597 116.3597 122.1766 119.2693 119.7933 120.9364 119.1244 120.081 120.793 107.9963 106.2706 109.0106 112.3201 111.6633 109.3803 107.1598 107.7008 108.246 112.1382 111.9427 109.4647 120.1654 119.5557 120.2787 120.3109 119.501 120.1862 119.9598 120.0244 120.0158 111.1052 109.0341 110.6745 108.4718 109.0996 108.3867 110.8844 109.06 110.9095 108.4387 108.9812 108.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 11 8 8 11 11 8 8 9 9 7 7 7 7 15 15 7 7 14 14 3 3 8 8 6 6 7 7 10 10 23 23 9 9 25 25 9 9 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 14 14 31 31 15 15 32 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 8 8 9 9 9 9 11 11 11 11 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 10 10 10 16 16 16 17 17 17 8 12 21 27 28 22 29 30 10 10 14 15 14 15 6 13 6 13 3 12 18 25 18 25 19 26 19 26 13 23 13 23 12 24 12 24 11 24 11 24 20 31 20 31 20 32 20 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 33 19 33 18 33 18 -68.3591 63.5767 170.0935 22.0005 -107.778 150.0161 175.945 -61.8142 45.1343 -10.1903 170.6053 141.3795 -97.9042 19.8825 172.9125 -66.2538 52.0093 179.976 -1.4294 52.4632 -124.7805 -126.1813 56.5751 -177.8337 1.8142 0.6552 -179.6969 -178.911 0.2344 -177.0258 2.6243 0.1836 179.8337 177.2546 -2.2889 0.0776 -179.4659 179.5381 -0.6521 0.3815 -179.8087 178.5315 -0.7601 -1.106 179.6024 0.111 179.3611 -179.6921 -0.4421 -0.2543 179.9183 -179.9002 0.2724 -0.2694 -179.7743 179.2708 -0.2342 60.1204 179.6203 -61.2475 -56.7393 62.7605 -178.1072 179.9591 -60.541 58.5912 59.9652 179.3053 -61.2627 -58.0147 61.3254 -179.2426 178.4987 -62.1612 57.2708 0.0654 -179.939 179.8915 -0.1129 0.1997 -179.7959 179.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437261275 PCM SMD-Coulomb. 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7.037291 8.238627 7.183340 1.779057 1.774736 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8618,-1.1003,2.2699;2.22,-.4535,.479;1.7644,1.1207,.1924;1.6338,-1.2654,-.7624;3.7657,-.3038,.1378;-3.3343,2.7722,-.002;-1.7564,1.0994,.0562;-.4744,.6677,.1281;-2.7256,.0335,.0456;.4676,1.5488,.1427;-2.1442,2.4415,.0244;.247,2.9556,.0927;-1.0358,3.3795,.0338;-2.6719,-.9323,1.048;-3.657,-.0499,-.9866;.4872,-2.1874,-.72;4.2615,.0886,-1.1944;-3.5644,-2.0014,1.0123;-4.5487,-1.1197,-1.0104;-4.5034,-2.0966,-.0149;-.3104,-1.9982,-1.9872;5.752,.291,-1.073;1.0917,3.6331,.1059;-1.295,4.4301,.0032;-1.9367,-.8469,1.8388;-3.6775,.7059,-1.7612;.9056,-3.1922,-.6398;-.1081,-1.9724,.1652;4.0107,-.713,-1.8912;3.7484,1.0048,-1.494;-3.5258,-2.7565,1.7893;-5.2737,-1.1926,-1.8131;-5.1976,-2.9291,-.0399;.2961,-2.2158,-2.8702;-1.1647,-2.6816,-1.9764;-.6877,-.9763,-2.056;6.2447,-.6284,-.7472;6.1552,.572,-2.0504;5.9806,1.0881,-.3614; 0.4037061 0.1646774 0.1400791 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.08D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 1.25448818e+00 -3.15744083e-01 -2.13160487e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007199337 -0.010502486 0.007606125 0.003753255 0.000356909 0.001006949 0.011555471 0.000932382 0.003655239 0.005065391 0.004393553 -0.000759776 -0.000038384 -0.003257938 0.004235761 -0.019378548 0.006425827 -0.004117908 -0.004179986 -0.000679543 -0.002995333 0.005349366 -0.013352514 -0.006125109 -0.003136671 -0.003145059 -0.002616962 -0.003707787 0.013333029 0.005216672 0.012230477 0.005329004 0.007002224 0.005467054 -0.000045339 0.002234256 -0.004050257 0.004313370 0.000369906 0.002358953 -0.002953819 0.004381178 0.000684949 0.004579266 -0.002637249 -0.007021207 -0.007462539 -0.007433426 0.008889519 0.006586165 -0.005425249 -0.000511509 -0.004616471 0.001516472 -0.001822284 0.001684396 -0.004080186 -0.002748672 -0.003254509 -0.002520251 -0.000948173 0.002041235 -0.002811002 0.002877525 0.000631685 0.001880637 0.001424957 -0.000802886 0.000362845 -0.001623776 0.000394358 -0.000353465 0.000321505 0.000880587 0.000441256 0.000361655 0.001362046 0.001483724 0.001683793 -0.000458983 0.000501897 0.000206569 0.001663009 0.001074856 -0.001091208 -0.001833296 -0.000875302 -0.003125947 0.000107389 0.000655714 -0.000141563 -0.001516688 0.000392508 -0.000599995 0.000491477 -0.001297753 -0.000730403 -0.001096472 -0.001008873 0.002287513 0.000207689 0.000150493 -0.001465786 -0.001623799 -0.001091000 -0.000552058 0.001178515 0.001834368 -0.000391113 -0.002292895 0.000283556 0.001721113 0.001507286 -0.001543930 -0.001774403 0.000496057 0.001406134 0.019378548 0.004386213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1694.10167699369 -1694.10167903330 -0.000002039605 -1694.10167901072 0.000000022573 -1694.10167905941 -0.000000048685 -1694.10167906054 -0.000000001134 -1694.10167906124 -0.000000000698 -1694.10167906117 0.000000000075 -1694.10167906107 0.000000000091 -1694.10167906113 -0.000000000051 -1694.10167906 9 1.689113835804e+03 -8.414502538646e+03 2.817293165330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT119094.600S 2024-02-14T18:14:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.206648 -0.184310 -0.065492 -0.075094 0.124391 -0.418472 0.153609 0.092470 -0.714842 0.561376 0.065108 -0.573388 0.035580 0.317334 0.101547 -0.182802 -0.245442 -0.410300 -0.302696 -0.091148 -0.415567 -0.559515 0.189780 0.189856 0.179171 0.168493 0.193646 0.197953 0.199632 0.197363 0.163359 0.162962 0.160926 0.162691 0.170841 0.167147 0.165232 0.164757 0.160493 -0.00000 -88.81790 -77.21770 -19.18782 -19.16591 -19.16513 -19.10473 -14.41896 -14.37253 -10.29746 -10.29654 -10.23449 -10.23144 -10.22805 -10.21677 -10.20996 -10.18570 -10.18549 -10.18249 -10.18233 -10.18129 -10.16306 -10.16025 -7.90593 -6.69723 -5.87055 -5.86250 -5.86227 -4.85980 -4.85927 -4.85737 -1.12418 -1.08518 -1.06692 -1.04620 -1.02742 -0.89541 -0.85255 -0.83262 -0.79408 -0.76605 -0.76041 -0.75914 -0.73687 -0.69819 -0.68148 -0.64920 -0.63489 -0.62371 -0.62195 -0.60671 -0.56734 -0.55920 -0.53618 -0.52668 -0.50202 -0.49625 -0.49187 -0.48386 -0.48178 -0.47109 -0.45584 -0.44722 -0.44557 -0.44222 -0.43356 -0.42740 -0.42590 -0.42135 -0.40044 -0.39410 -0.38846 -0.38419 -0.38152 -0.37646 -0.37109 -0.36703 -0.35964 -0.35471 -0.35001 -0.33894 -0.33073 -0.32418 -0.31467 -0.28312 -0.27281 -0.26568 -0.26015 -0.25776 -0.24070 -0.08126 -0.02806 -0.02260 -0.01069 -0.00203 0.00928 0.01056 0.01682 0.02280 0.02530 0.02937 0.03267 0.03623 0.03906 0.03980 0.04416 0.04899 0.05182 0.05774 0.05834 0.06239 0.06476 0.06677 0.07173 0.07589 0.07885 0.08356 0.08614 0.08887 0.09190 0.09510 0.09704 0.10082 0.10279 0.10596 0.11044 0.11265 0.11692 0.12098 0.12492 0.12718 0.13028 0.13365 0.13671 0.13915 0.14251 0.14438 0.14701 0.15097 0.15435 0.15995 0.16109 0.16299 0.17020 0.17289 0.17414 0.17572 0.17800 0.18040 0.18347 0.18874 0.19372 0.19508 0.19747 0.19976 0.20328 0.20392 0.20574 0.20766 0.20916 0.21163 0.21233 0.21653 0.21922 0.22364 0.22684 0.22801 0.23104 0.23396 0.23780 0.24118 0.24341 0.24847 0.24928 0.25110 0.25633 0.25798 0.25850 0.26307 0.26700 0.27097 0.27220 0.27655 0.28235 0.28483 0.28927 0.29345 0.29528 0.29764 0.30822 0.30973 0.31280 0.31850 0.32037 0.32280 0.32648 0.32910 0.33194 0.33390 0.34312 0.34497 0.34800 0.35018 0.35618 0.36173 0.36247 0.36556 0.37062 0.37313 0.37855 0.37985 0.38600 0.39333 0.39554 0.40214 0.40503 0.41451 0.42095 0.42122 0.43407 0.43804 0.44694 0.45565 0.45740 0.46249 0.48376 0.48868 0.49405 0.49504 0.51226 0.51820 0.52268 0.53128 0.53652 0.54466 0.55064 0.55512 0.55874 0.56368 0.56755 0.56854 0.57923 0.58216 0.59040 0.59202 0.59839 0.60719 0.61149 0.62197 0.62445 0.62749 0.63474 0.64004 0.64369 0.65200 0.65422 0.66949 0.67483 0.67950 0.68048 0.68709 0.69156 0.69866 0.70262 0.70997 0.71324 0.72199 0.72446 0.72805 0.73052 0.73537 0.73881 0.74979 0.75535 0.76119 0.76878 0.77201 0.77969 0.78222 0.79017 0.79395 0.80407 0.80834 0.81894 0.82793 0.84180 0.84392 0.84563 0.85147 0.85500 0.85746 0.86661 0.87335 0.88363 0.88872 0.89963 0.90699 0.91475 0.91487 0.93481 0.93645 0.94570 0.95629 0.96347 0.97392 0.98117 0.99277 0.99849 1.00664 1.01434 1.02334 1.03389 1.04126 1.05840 1.06186 1.06609 1.07355 1.07694 1.08029 1.08950 1.10246 1.10625 1.11805 1.12288 1.13603 1.14852 1.15425 1.16305 1.16722 1.18567 1.19336 1.20804 1.21990 1.22519 1.23894 1.24682 1.25389 1.26657 1.27149 1.28153 1.28727 1.29328 1.31830 1.32307 1.32812 1.33924 1.35893 1.37718 1.39386 1.41611 1.43492 1.45845 1.46245 1.49081 1.49628 1.50393 1.51000 1.51525 1.51683 1.52408 1.53875 1.54812 1.55156 1.56013 1.56266 1.56810 1.56920 1.57447 1.58768 1.59884 1.61040 1.61517 1.62599 1.63334 1.64044 1.64310 1.64663 1.65138 1.66102 1.66827 1.67033 1.67681 1.68867 1.69378 1.71228 1.71826 1.73582 1.74340 1.75070 1.75172 1.76614 1.76827 1.77233 1.78645 1.78847 1.80005 1.80246 1.81547 1.82257 1.83632 1.83971 1.85715 1.86282 1.86622 1.87921 1.88535 1.89214 1.90165 1.90948 1.91927 1.92399 1.94908 1.95474 1.96609 1.97458 1.99351 1.99508 2.00335 2.01361 2.02496 2.03306 2.03848 2.03954 2.05147 2.05367 2.06745 2.07051 2.09558 2.10246 2.11033 2.11929 2.13160 2.15073 2.16493 2.18264 2.20138 2.24227 2.26706 2.28194 2.30106 2.30508 2.32965 2.34055 2.34865 2.35735 2.40414 2.40495 2.42292 2.43155 2.45802 2.46307 2.47600 2.48846 2.49770 2.50807 2.52007 2.54937 2.56194 2.56820 2.58489 2.58810 2.60849 2.61827 2.63097 2.63527 2.64212 2.64544 2.66251 2.66802 2.67011 2.68060 2.70421 2.71244 2.71937 2.72744 2.73595 2.74610 2.75287 2.75770 2.76107 2.77199 2.78267 2.78891 2.80388 2.80865 2.81589 2.82994 2.83747 2.84539 2.85094 2.85716 2.86881 2.87528 2.88376 2.89593 2.90783 2.91183 2.91660 2.92981 2.93575 2.94529 2.95139 2.96244 2.96908 2.99094 3.00083 3.02799 3.05044 3.06036 3.07485 3.09905 3.11389 3.13501 3.14229 3.17294 3.17958 3.21893 3.25293 3.29492 3.31938 3.33927 3.33975 3.36349 3.37052 3.42033 3.45269 3.47559 3.49223 3.50337 3.52253 3.55694 3.58258 3.60560 3.66017 3.80640 3.81783 3.82029 3.82203 3.82677 3.83146 3.85070 3.87585 3.89145 3.92581 3.95524 3.99111 4.01582 4.04177 4.06186 4.09699 4.13030 4.15248 4.16342 4.22190 4.22826 4.25094 4.37337 4.63976 4.84627 5.01738 5.01985 5.03560 5.09264 5.09671 5.09858 5.14332 5.20429 5.23584 5.44799 5.46669 5.48766 5.68696 5.84830 7.25223 7.99198 13.95236 13.99562 14.04541 17.36616 17.40592 17.50603 23.63532 23.75335 23.85496 23.87162 23.88548 23.93660 23.95959 23.96924 23.97163 23.99902 24.07454 24.09578 24.18420 24.19363 35.53665 35.62619 49.90362 49.90834 49.94470 50.04498 163.37845 189.19230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.207970 -0.126198 -0.077734 -0.119728 0.116365 -0.422455 0.233258 0.071404 -0.613327 0.504322 0.052493 -0.612295 0.068682 0.040717 0.202308 -0.142386 -0.251281 -0.323999 -0.312755 -0.109373 -0.441393 -0.565891 0.192834 0.193166 0.181182 0.169682 0.195502 0.192561 0.206415 0.202755 0.165329 0.165224 0.163337 0.164592 0.173226 0.174523 0.165919 0.167944 0.163045 -0.00000 9.84991450e-01 -2.65919607e-01 -2.25705636e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5036 -0.6759 -5.7369 6.2957 -149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718 -6.9877 10.3013 -3.3136 27.7588 -11.5548 2.0718 125.9534 18.1190 -30.6014 37.5708 -79.6752 -87.5907 -9.2331 2.5329 -6.8479 12.5859 -7065.2779 -2264.9373 -1153.3606 476.1329 -104.3998 175.5431 16.4443 -64.5422 7.0631 -1722.3353 -1347.4083 -613.2390 5.2537 -36.5313 19.7079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1694.1016791 4.575E-9 3.378E-6 -3.5121818,1.5218052,1.9903766,19.1454215,0.3678162,13.1136982 C01 [X(C14H17N2O4P1S1)] 1.7588754 0.7431271 -1.5777656 -0.000002017 -0.000004166 -0.000003350 0.000002529 -0.000006256 -0.000007140 0.000001609 0.000001450 0.000003639 0.000001522 0.000005486 0.000000312 -0.000000939 0.000002420 0.000009623 0.000000201 0.000000837 0.000002043 -0.000000922 0.000003237 -0.000000330 0.000006944 -0.000006403 -0.000004078 0.000000590 -0.000002604 0.000005696 -0.000013174 -0.000001277 0.000001188 -0.000003725 -0.000005729 0.000012680 -0.000001046 -0.000002178 0.000001869 -0.000001947 -0.000002297 0.000001245 0.000001208 0.000003425 -0.000003705 0.000000102 -0.000001660 -0.000002181 0.000000270 -0.000004573 0.000000001 0.000004183 -0.000000151 -0.000008188 0.000002032 -0.000000685 -0.000003916 0.000001829 0.000003972 -0.000000353 -0.000001128 0.000001912 0.000000242 0.000000727 0.000002885 -0.000003419 -0.000001291 -0.000002194 0.000000548 -0.000001662 -0.000002686 0.000004623 0.000000158 -0.000003040 0.000005851 0.000003513 -0.000002142 -0.000000523 -0.000000145 0.000001801 0.000001338 -0.000000643 0.000002442 -0.000004489 0.000000670 0.000000258 -0.000005076 0.000000315 0.000002836 0.000000277 -0.000000271 -0.000000119 0.000002523 0.000001168 0.000000046 -0.000004064 -0.000000312 0.000003249 0.000000462 0.000001447 0.000002229 -0.000003276 -0.000000275 0.000005181 -0.000000683 0.000000789 0.000004364 -0.000001921 -0.000000828 0.000001638 0.000000978 0.000000354 -0.000000213 -0.000001228 -0.000001907 0.000000534 0.000001398 0.000000073 -0.000001827 0.000001382 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.09,-2.1735,2.097;1.9877,-.7984,1.0688;1.4743,.7555,1.3681;1.9956,-.911,-.5223;3.5207,-.6024,1.4422;-3.3727,2.6166,.0245;-1.7274,1.0125,-.0806;-.5149,.5193,.2686;-2.4866,.1318,-.9313;.2405,1.2361,1.0298;-2.2414,2.2395,.3473;-.1203,2.5187,1.5347;-1.3373,2.9989,1.1924;-2.6788,-1.1881,-.5298;-2.9638,.5892,-2.1572;1.0355,-1.6779,-1.3327;4.4114,.3281,.7242;-3.3576,-2.0647,-1.3734;-3.646,-.2936,-2.9912;-3.8423,-1.6196,-2.6033;.7328,-.879,-2.5768;5.7197,.3612,1.4756;.5711,3.0616,2.1671;-1.6965,3.9594,1.5394;-2.2959,-1.5208,.4272;-2.797,1.6163,-2.4554;1.5182,-2.6301,-1.5588;.1388,-1.8586,-.7432;4.5312,-.0463,-.2939;3.9314,1.3085,.6972;-3.5087,-3.0933,-1.0661;-4.0169,.055,-3.9484;-4.3712,-2.3036,-3.2578;1.6394,-.7023,-3.1613;.0245,-1.4376,-3.1959;.2817,.0807,-2.3182;6.1717,-.6329,1.5148;6.4105,1.0354,.9606;5.5746,.7261,2.4953; Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Pyridaphenthion CONF43 octanol EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.09,-2.1735,2.097;1.9877,-.7984,1.0688;1.4743,.7555,1.3681;1.9956,-.911,-.5223;3.5207,-.6024,1.4422;-3.3727,2.6166,.0245;-1.7274,1.0125,-.0806;-.5149,.5193,.2686;-2.4866,.1318,-.9313;.2405,1.2361,1.0298;-2.2414,2.2395,.3473;-.1203,2.5187,1.5347;-1.3373,2.9989,1.1924;-2.6788,-1.1881,-.5298;-2.9638,.5892,-2.1572;1.0355,-1.6779,-1.3327;4.4114,.3281,.7242;-3.3576,-2.0647,-1.3734;-3.646,-.2936,-2.9912;-3.8423,-1.6196,-2.6033;.7328,-.879,-2.5768;5.7197,.3612,1.4756;.5711,3.0616,2.1671;-1.6965,3.9594,1.5394;-2.2959,-1.5208,.4272;-2.797,1.6163,-2.4554;1.5182,-2.6301,-1.5588;.1388,-1.8586,-.7432;4.5312,-.0463,-.2939;3.9314,1.3085,.6972;-3.5087,-3.0933,-1.0661;-4.0169,.055,-3.9484;-4.3712,-2.3036,-3.2578;1.6394,-.7023,-3.1613;.0245,-1.4376,-3.1959;.2817,.0807,-2.3182;6.1717,-.6329,1.5148;6.4105,1.0354,.9606;5.5746,.7261,2.4953; Optimization Pyridaphenthion CONF43 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/G1_new/Pyridaphenthion/gaussian/octanol/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 5 10 16 17 11 8 9 11 10 14 15 12 13 13 23 24 18 25 19 26 21 27 28 22 29 30 20 31 20 32 33 34 35 36 37 38 39 1.9375 1.6637 1.5951 1.59 1.3666 1.4719 1.4747 1.2355 1.3547 1.4407 1.3974 1.2899 1.393 1.3928 1.4248 1.452 1.3523 1.0829 1.0825 1.3931 1.0831 1.3929 1.0824 1.5091 1.0913 1.0882 1.5091 1.0913 1.0919 1.3949 1.0842 1.3955 1.0841 1.0843 1.0931 1.0941 1.0915 1.0928 1.094 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 14 3 3 8 6 6 7 10 10 13 11 11 12 9 9 18 9 9 19 4 4 4 21 21 27 5 5 5 22 22 29 14 14 20 15 15 20 18 18 19 16 16 16 34 34 35 17 17 17 37 37 38 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 10 16 17 9 11 11 10 14 15 15 8 12 12 7 13 13 13 23 23 12 24 24 18 25 25 19 26 26 21 27 28 27 28 28 22 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.1173 118.7861 114.1769 104.2969 98.0577 103.7777 124.2321 125.6434 123.0782 113.6593 124.7457 121.5798 118.2923 118.8 119.9717 121.1694 118.6453 117.2248 124.1247 121.6578 124.2347 114.1066 117.2493 119.772 122.9784 121.4597 116.3597 122.1766 119.2693 119.7933 120.9364 119.1244 120.081 120.793 107.9963 106.2706 109.0106 112.3201 111.6633 109.3803 107.1598 107.7008 108.246 112.1382 111.9427 109.4647 120.1654 119.5557 120.2787 120.3109 119.501 120.1862 119.9598 120.0244 120.0158 111.1052 109.0341 110.6745 108.4718 109.0996 108.3867 110.8844 109.06 110.9095 108.4387 108.9812 108.5009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 11 8 8 11 11 8 8 9 9 7 7 7 7 15 15 7 7 14 14 3 3 8 8 6 6 7 7 10 10 23 23 9 9 25 25 9 9 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 8 8 9 9 9 9 11 11 11 11 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 10 10 10 16 16 16 17 17 17 8 12 21 27 28 22 29 30 10 10 14 15 14 15 6 13 6 13 3 12 18 25 18 25 19 26 19 26 13 23 13 23 12 24 12 24 11 24 11 24 20 31 20 31 20 32 20 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 33 19 33 18 33 18 33 -68.3591 63.5767 170.0935 22.0005 -107.778 150.0161 175.945 -61.8142 45.1343 -10.1903 170.6053 141.3795 -97.9042 19.8825 172.9125 -66.2538 52.0093 179.976 -1.4294 52.4632 -124.7805 -126.1813 56.5751 -177.8337 1.8142 0.6552 -179.6969 -178.911 0.2344 -177.0258 2.6243 0.1836 179.8337 177.2546 -2.2889 0.0776 -179.4659 179.5381 -0.6521 0.3815 -179.8087 178.5315 -0.7601 -1.106 179.6024 0.111 179.3611 -179.6921 -0.4421 -0.2543 179.9183 -179.9002 0.2724 -0.2694 -179.7743 179.2708 -0.2342 60.1204 179.6203 -61.2475 -56.7393 62.7605 -178.1072 179.9591 -60.541 58.5912 59.9652 179.3053 -61.2627 -58.0147 61.3254 -179.2426 178.4987 -62.1612 57.2708 0.0654 -179.939 179.8915 -0.1129 0.1997 -179.7959 179.7012 -0.2944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00233 0.00256 0.00278 0.00338 0.00559 0.00720 0.00916 0.01362 0.01565 0.01697 0.01703 0.01747 0.01841 0.01979 0.02194 0.02229 0.02303 0.02486 0.02658 0.02846 0.02876 0.02929 0.03174 0.04254 0.04296 0.04427 0.04438 0.04450 0.04493 0.04788 0.05186 0.06260 0.06528 0.09292 0.09395 0.10475 0.10520 0.10787 0.11352 0.11477 0.11553 0.11704 0.12163 0.12168 0.12348 0.12402 0.12445 0.12508 0.13066 0.13256 0.13873 0.14609 0.14927 0.16396 0.16486 0.17283 0.17565 0.18388 0.18582 0.18669 0.19400 0.20023 0.21305 0.21531 0.21995 0.22918 0.23544 0.23852 0.24656 0.25809 0.27204 0.27624 0.28726 0.29021 0.30694 0.31550 0.31771 0.32954 0.33398 0.33458 0.33534 0.33587 0.33650 0.33752 0.34258 0.34404 0.34540 0.34872 0.35389 0.35598 0.35618 0.35811 0.36094 0.36167 0.36368 0.36445 0.37501 0.39645 0.40112 0.41213 0.41539 0.42471 0.44292 0.46588 0.46703 0.50903 0.54819 0.59074 0.68715 0.72402 Angle between quadratic step and forces= 74.96 degrees. 1 2 0.00072073 0.00000026 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.66129 3.14394 3.01422 3.00463 2.58243 2.78153 2.78675 2.33467 2.55995 2.72257 2.64072 2.43763 2.63239 2.63202 2.69253 2.74388 2.55557 2.04643 2.04569 2.63259 2.04679 2.63222 2.04542 2.85185 2.06231 2.05640 2.85171 2.06224 2.06345 2.63598 2.04876 2.63708 2.04874 2.04906 2.06568 2.06755 2.06272 2.06508 2.06744 2.06496 2.00918 2.07321 1.99276 1.82032 1.71143 1.81126 2.16826 2.19289 2.14812 1.98373 2.17722 2.12197 2.06459 2.07345 2.09390 2.11481 2.07075 2.04596 2.16639 2.12333 2.16830 1.99154 2.04639 2.09042 2.14638 2.11987 2.03086 2.13238 2.08164 2.09079 2.11074 2.07911 2.09581 2.10824 1.88489 1.85477 1.90259 1.96036 1.94889 1.90905 1.87029 1.87973 1.88925 1.95718 1.95377 1.91052 2.09728 2.08664 2.09926 2.09982 2.08569 2.09765 2.09369 2.09482 2.09467 1.93915 1.90300 1.93163 1.89319 1.90415 1.89171 1.93530 1.90346 1.93574 1.89261 1.90208 1.89370 -1.19309 1.10962 2.96869 0.38398 -1.88108 2.61827 3.07082 -1.07886 0.78774 -0.17785 2.97762 2.46754 -1.70875 0.34701 3.01789 -1.15635 0.90773 3.14117 -0.02495 0.91566 -2.17783 -2.20228 0.98742 -3.10378 0.03166 0.01144 -3.13630 -3.12259 0.00409 -3.08968 0.04580 0.00320 3.13869 3.09368 -0.03995 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0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00037 0.00033 0.00038 -0.00036 -0.00031 -0.00031 -0.00030 -0.00033 -0.00033 -0.00070 -0.00068 0.00004 0.00006 0.00007 0.00102 0.00104 0.00105 0.00009 -0.00001 -0.00005 -0.00001 0.00004 0.00008 0.00002 0.00009 -0.00008 -0.00000 -0.00006 -0.00009 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00005 0.00004 0.00008 0.00006 -0.00002 0.00001 -0.00010 -0.00007 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00014 -0.00013 -0.00015 -0.00017 -0.00015 -0.00018 -0.00015 -0.00014 -0.00016 0.00013 0.00013 0.00012 0.00008 0.00009 0.00008 0.00006 0.00006 0.00005 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 3.66131 3.14395 3.01422 3.00464 2.58245 2.78155 2.78678 2.33467 2.55996 2.72256 2.64072 2.43763 2.63238 2.63202 2.69252 2.74388 2.55557 2.04643 2.04569 2.63259 2.04679 2.63222 2.04542 2.85185 2.06231 2.05640 2.85170 2.06223 2.06345 2.63598 2.04876 2.63709 2.04874 2.04906 2.06567 2.06755 2.06271 2.06508 2.06744 2.06496 2.00915 2.07319 1.99277 1.82032 1.71142 1.81131 2.16821 2.19286 2.14811 1.98370 2.17724 2.12198 2.06456 2.07344 2.09391 2.11481 2.07073 2.04595 2.16641 2.12333 2.16830 1.99154 2.04639 2.09042 2.14637 2.11986 2.03088 2.13237 2.08164 2.09078 2.11075 2.07911 2.09581 2.10824 1.88489 1.85479 1.90260 1.96036 1.94887 1.90904 1.87027 1.87978 1.88920 1.95718 1.95378 1.91053 2.09728 2.08664 2.09926 2.09982 2.08569 2.09764 2.09370 2.09482 2.09467 1.93916 1.90300 1.93161 1.89319 1.90416 1.89170 1.93530 1.90344 1.93574 1.89262 1.90208 1.89369 -1.19272 1.10995 2.96907 0.38362 -1.88139 2.61796 3.07052 -1.07919 0.78741 -0.17856 2.97694 2.46758 -1.70869 0.34708 3.01892 -1.15531 0.90879 3.14126 -0.02495 0.91561 -2.17784 -2.20224 0.98750 -3.10376 0.03176 0.01136 -3.13631 -3.12265 0.00400 -3.08966 0.04581 0.00319 3.13865 3.09366 -0.03997 0.00138 -3.13225 3.13359 -0.01134 0.00674 -3.13819 3.11594 -0.01326 -0.01940 3.13458 0.00196 3.13043 -3.13618 -0.00771 -0.00445 3.14016 -3.13984 0.00477 -0.00472 -3.13767 3.12885 -0.00410 1.04916 3.13483 -1.06912 -0.99045 1.09522 -3.10873 3.14073 -1.05678 1.02245 1.04672 3.12960 -1.06912 -1.01246 1.07042 -3.12830 3.11545 -1.08485 0.99962 0.00117 -3.14053 3.13972 -0.00198 0.00347 -3.13802 3.13637 -0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002347 0.000721 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.394761e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 956 624 89 89 2214.0377797898 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442606009 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.937473 0.000000 3.042723 1.663699 0.000000 3.045375 1.595059 2.573471 0.000000 2.967348 1.589982 2.457134 2.506040 0.000000 6.867020 6.440987 5.363003 6.446883 7.738934 0.000000 4.778071 4.289736 3.523493 4.213763 5.698161 2.300286 0.000000 3.629079 2.939342 2.285067 2.995722 4.349947 3.553163 1.354667 0.000000 5.222738 4.988427 4.622146 4.620058 6.500759 2.805855 1.440722 2.340347 0.000000 3.672351 2.682039 1.366561 3.177984 3.782843 3.996471 2.270579 1.289938 3.535869 0.000000 5.799492 5.256807 4.129158 5.351075 6.517415 1.235454 1.397409 2.438376 2.477313 2.762667 0.000000 4.878281 3.957749 2.383095 4.524549 4.796560 3.587251 2.731367 2.399210 4.168622 1.424823 2.446788 0.000000 5.784831 5.048802 3.601182 5.416304 6.052466 2.377618 2.391343 2.770938 3.748483 2.371381 1.452001 1.352350 0.000000 4.698434 4.948096 4.962659 4.682679 6.531934 3.906978 2.439227 2.869730 1.393003 4.102693 3.564997 4.954662 4.721986 0.000000 6.493424 6.070409 5.670271 5.433227 7.511651 3.006243 2.453674 3.447688 1.392805 4.565459 3.085107 5.043695 4.435342 2.426669 0.000000 3.465716 2.728934 3.661699 1.471923 3.877191 6.302137 4.054556 3.129807 3.980110 3.834661 5.376419 5.212394 5.820541 3.831586 4.670578 0.000000 4.378795 2.694840 3.037129 2.987475 1.474686 8.143673 6.229009 4.951050 7.096552 4.279496 6.932155 5.098269 6.356117 7.358182 7.922409 4.432937 0.000000 5.642431 6.011641 6.230274 5.541884 7.574767 4.885532 3.714572 4.177808 2.403909 5.442179 4.767864 6.320156 6.025368 1.393106 2.795089 4.410332 8.395397 0.000000 7.200986 6.962546 6.805979 6.189128 8.432831 4.199785 3.722750 4.592483 2.401787 5.797732 4.419823 6.389316 5.802859 2.791833 1.392912 5.155977 8.894537 2.416057 0.000000 6.835765 6.938829 7.048348 6.238121 8.462549 5.007143 4.214887 4.888192 2.775121 6.166388 5.114859 6.935570 6.481786 2.416495 2.418596 5.040940 9.109842 1.394902 1.395485 0.000000 4.862816 3.856308 4.333961 2.411768 4.899061 5.986762 3.982620 3.407088 3.754165 4.209902 5.207752 5.401529 5.790532 3.990610 3.999596 1.509133 5.087754 4.425536 4.437210 4.634721 0.000000 5.314533 3.929115 4.265038 4.413444 2.401063 9.479654 7.635712 6.352324 8.554992 5.566426 8.257053 6.226054 7.539132 8.772506 9.415529 5.829685 1.509059 9.818279 10.396982 10.582635 6.544332 0.000000 5.261268 4.255918 2.602345 5.004404 4.759309 4.510240 3.812323 3.353654 5.247182 2.176045 3.449273 1.082923 2.143801 5.991303 6.108031 5.909893 4.929733 7.365379 7.459843 8.009303 6.169178 5.854766 0.000000 6.759264 6.035807 4.510833 6.450061 6.930997 2.628233 3.362930 3.852907 4.623691 3.380508 2.162405 2.135402 1.082534 5.634108 5.160338 6.891390 7.152449 6.894391 6.512628 7.272666 6.801055 8.243214 2.518314 0.000000 3.831266 4.391149 4.503416 4.437365 5.975465 4.294108 2.645458 2.712737 2.147774 3.794345 3.761512 4.719836 4.683183 1.083113 3.402565 3.770954 6.963759 2.159926 3.874855 3.403730 4.313750 8.299987 5.678493 5.623889 0.000000 7.084833 6.414278 5.796800 5.752659 7.747677 2.735329 2.673622 3.718991 2.150050 4.638654 2.924356 4.888720 4.165149 3.403884 1.082388 5.176844 7.983075 3.877398 2.157645 3.403742 4.324409 9.463641 5.899132 4.760177 4.289669 0.000000 3.709031 3.237296 4.475673 2.063411 4.138566 7.345520 5.097851 4.170434 4.905181 4.825101 6.440588 6.226194 6.885481 4.555643 5.550781 1.091327 4.725839 4.912043 5.846461 5.554046 2.172429 5.983962 6.868471 7.959608 4.441004 6.120191 0.000000 3.011752 2.797403 3.615856 2.096248 4.217928 5.739975 3.487803 2.665622 3.299964 3.568051 4.862972 4.941299 5.433302 2.904195 4.197320 1.088202 5.018902 3.558767 4.672045 4.400744 2.161976 6.402813 5.732799 6.513607 2.722456 4.860535 1.778581 0.000000 4.699214 2.981954 3.570722 2.688710 2.084280 8.346551 6.351111 5.108818 7.048935 4.669766 7.176621 5.617825 6.776581 7.303727 7.749309 3.995113 1.091290 8.214191 8.614200 8.827494 4.509210 2.170105 5.603410 7.628315 7.021619 7.819128 4.165852 4.772750 0.000000 4.707143 2.890552 2.606455 3.187581 2.091731 7.450795 5.719664 4.536145 6.725112 3.706562 6.252405 4.310789 5.555392 7.171768 7.497294 4.628690 1.091928 8.294315 8.578381 8.938557 5.072956 2.168190 4.065225 6.277769 6.845214 7.436700 5.140603 5.146710 1.782518 0.000000 5.656842 6.327304 6.750494 5.946076 7.868228 5.814727 4.582828 4.878069 3.385943 6.098690 5.660647 7.052685 6.850674 2.146195 3.879240 4.767041 8.811318 1.084156 3.400519 2.155495 5.017522 10.176295 8.061154 7.733913 2.484745 4.961534 5.072229 3.864391 8.632560 8.822750 0.000000 8.221594 7.871229 7.675242 6.987338 9.290172 4.770857 4.595580 5.501185 3.383956 6.656108 5.135923 7.163683 6.501937 3.875970 2.145427 5.947483 9.640791 3.399796 1.084145 2.155033 5.031312 11.149674 8.215181 7.123530 4.958974 2.480944 6.599890 5.586214 9.297174 9.291363 4.298618 0.000000 7.649493 7.837037 8.057624 7.068088 9.341568 5.998167 5.299092 5.939222 3.859438 7.223582 6.178317 8.018199 7.558080 3.398522 3.399983 5.773184 9.995727 2.152935 2.153368 1.084318 5.342610 11.459933 9.090654 8.330108 4.300983 4.299643 6.138237 5.182759 9.650500 9.880345 2.484101 2.483029 0.000000 5.487812 4.245516 4.761091 2.671164 4.974102 6.803372 4.875106 4.230583 4.763656 4.824892 6.002039 5.960211 6.443167 5.080188 4.885261 2.158793 4.882901 5.479325 5.303946 5.585851 1.093109 6.267410 6.610598 7.413234 5.388305 5.055229 2.509847 3.071804 4.124963 4.917768 6.050620 5.760837 6.220948 0.000000 5.448995 4.738166 5.267029 3.363171 5.867958 6.192634 4.333286 4.015388 3.727879 5.005190 5.586519 6.168634 6.387049 3.805066 3.757243 2.133427 6.142435 3.892749 3.850145 3.916160 1.094099 7.582435 7.021634 7.383242 4.303249 4.223170 2.516625 2.491183 5.537877 6.161251 4.445328 4.373500 4.480571 1.774766 0.000000 5.022816 3.892903 3.932686 2.673269 5.009797 5.027328 3.148289 2.741997 3.096729 3.541967 4.258045 4.577141 4.843684 3.684235 3.289101 2.152238 5.135289 4.329025 4.002571 4.469924 1.091544 6.636435 5.393233 5.817068 4.092213 3.443129 3.074808 2.502381 4.708730 4.890794 5.100001 4.597514 5.311991 1.779662 1.772548 0.000000 5.341852 4.210970 4.900536 4.654712 2.652148 10.191958 8.224818 6.898663 9.029586 6.237566 8.966228 7.037230 8.347412 9.100565 9.921426 5.964890 2.155735 10.059770 10.807714 10.872535 6.810468 1.092791 6.741075 9.110352 8.583157 10.062685 5.923715 6.557123 2.511241 3.075120 10.316227 11.581368 11.692708 6.512472 7.786256 7.063447 0.000000 6.316265 4.789115 4.960908 5.047605 3.356346 9.954272 8.204211 6.979000 9.140733 6.173593 8.756729 6.721701 7.996078 9.475278 9.889252 6.442885 2.133650 10.510634 10.886514 11.174512 6.957990 1.094042 6.297594 8.637598 9.089493 9.837846 6.611918 7.114156 2.505054 2.507914 10.933617 11.566794 12.049335 6.540090 8.010786 7.015911 1.774093 0.000000 5.355145 4.150311 4.252552 4.959337 2.663172 9.472747 7.748269 6.487158 8.779346 5.555175 8.245806 6.047151 7.391710 8.996366 9.724669 6.405906 2.156001 10.126187 10.777820 10.962490 7.193403 1.092728 5.531485 8.014768 8.442140 9.766492 6.644887 6.834905 3.076471 2.504482 10.477513 11.574524 11.882527 7.037291 8.238627 7.183340 1.779057 1.774736 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8618,-1.1003,2.2699;2.22,-.4535,.479;1.7644,1.1207,.1924;1.6338,-1.2654,-.7624;3.7657,-.3038,.1378;-3.3343,2.7722,-.002;-1.7564,1.0994,.0562;-.4744,.6677,.1281;-2.7256,.0335,.0456;.4676,1.5488,.1427;-2.1442,2.4415,.0244;.247,2.9556,.0927;-1.0358,3.3795,.0338;-2.6719,-.9323,1.048;-3.657,-.0499,-.9866;.4872,-2.1874,-.72;4.2615,.0886,-1.1944;-3.5644,-2.0014,1.0123;-4.5487,-1.1197,-1.0104;-4.5034,-2.0966,-.0149;-.3104,-1.9982,-1.9872;5.752,.291,-1.073;1.0917,3.6331,.1059;-1.295,4.4301,.0032;-1.9367,-.8469,1.8388;-3.6775,.7059,-1.7612;.9056,-3.1922,-.6398;-.1081,-1.9724,.1652;4.0107,-.713,-1.8912;3.7484,1.0048,-1.494;-3.5258,-2.7565,1.7893;-5.2737,-1.1926,-1.8131;-5.1976,-2.9291,-.0399;.2961,-2.2158,-2.8702;-1.1647,-2.6816,-1.9764;-.6877,-.9763,-2.056;6.2447,-.6284,-.7472;6.1552,.572,-2.0504;5.9806,1.0881,-.3614; 0.4037061 0.1646774 0.1400791 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= 602 RedAO= T EigKep= 1.08D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.10167906129 -1694.10167906120 0.000000000095 -1694.10167906 2 1.689113836229e+03 -8.414502541572e+03 2.817293167831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 12078 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= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.64D+02 7.76D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.85D+01 1.41D+00. 117 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.75D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.56D-03 4.52D-03. 117 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.07D-05 2.47D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.46D-08 1.00D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.42D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.39D-14 1.87D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.58D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.866 25.210 330.527 20.630 -21.925 270.209 385.431 24.808 365.505 21.912 -32.788 317.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68322.600S 2024-02-14T19:02:20.000 -88.81790 -77.21770 -19.18782 -19.16591 -19.16513 -19.10473 -14.41896 -14.37253 -10.29746 -10.29654 -10.23449 -10.23144 -10.22805 -10.21677 -10.20996 -10.18570 -10.18549 -10.18249 -10.18233 -10.18129 -10.16306 -10.16025 -7.90593 -6.69723 -5.87055 -5.86250 -5.86227 -4.85980 -4.85927 -4.85737 -1.12418 -1.08518 -1.06692 -1.04620 -1.02742 -0.89541 -0.85255 -0.83262 -0.79408 -0.76605 -0.76041 -0.75914 -0.73687 -0.69819 -0.68148 -0.64920 -0.63489 -0.62371 -0.62195 -0.60671 -0.56734 -0.55920 -0.53618 -0.52668 -0.50202 -0.49625 -0.49187 -0.48386 -0.48178 -0.47109 -0.45584 -0.44722 -0.44557 -0.44222 -0.43356 -0.42740 -0.42590 -0.42135 -0.40044 -0.39410 -0.38846 -0.38419 -0.38152 -0.37646 -0.37109 -0.36703 -0.35964 -0.35471 -0.35001 -0.33894 -0.33073 -0.32418 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1.20804 1.21990 1.22519 1.23894 1.24682 1.25389 1.26657 1.27149 1.28153 1.28727 1.29328 1.31830 1.32307 1.32812 1.33924 1.35893 1.37718 1.39386 1.41611 1.43492 1.45845 1.46245 1.49081 1.49628 1.50393 1.51000 1.51525 1.51683 1.52408 1.53875 1.54812 1.55156 1.56013 1.56266 1.56810 1.56920 1.57447 1.58768 1.59884 1.61040 1.61517 1.62599 1.63334 1.64044 1.64310 1.64663 1.65138 1.66102 1.66827 1.67033 1.67681 1.68867 1.69378 1.71228 1.71826 1.73582 1.74340 1.75070 1.75172 1.76614 1.76827 1.77233 1.78645 1.78847 1.80005 1.80246 1.81547 1.82257 1.83632 1.83971 1.85715 1.86282 1.86622 1.87921 1.88535 1.89214 1.90165 1.90948 1.91927 1.92399 1.94908 1.95474 1.96609 1.97458 1.99351 1.99508 2.00335 2.01361 2.02496 2.03306 2.03848 2.03954 2.05147 2.05367 2.06745 2.07051 2.09558 2.10246 2.11033 2.11929 2.13160 2.15073 2.16493 2.18264 2.20138 2.24227 2.26706 2.28194 2.30106 2.30508 2.32965 2.34055 2.34865 2.35735 2.40414 2.40495 2.42292 2.43155 2.45802 2.46307 2.47600 2.48846 2.49770 2.50807 2.52007 2.54937 2.56194 2.56820 2.58489 2.58810 2.60849 2.61827 2.63097 2.63527 2.64212 2.64544 2.66251 2.66802 2.67011 2.68060 2.70421 2.71244 2.71937 2.72744 2.73595 2.74610 2.75287 2.75770 2.76107 2.77199 2.78267 2.78891 2.80388 2.80865 2.81589 2.82994 2.83747 2.84539 2.85094 2.85716 2.86881 2.87528 2.88376 2.89593 2.90783 2.91183 2.91660 2.92981 2.93575 2.94529 2.95139 2.96244 2.96908 2.99094 3.00083 3.02799 3.05044 3.06036 3.07485 3.09905 3.11389 3.13501 3.14229 3.17294 3.17958 3.21893 3.25293 3.29492 3.31938 3.33927 3.33975 3.36349 3.37052 3.42033 3.45269 3.47559 3.49223 3.50337 3.52253 3.55694 3.58258 3.60560 3.66017 3.80640 3.81783 3.82029 3.82203 3.82677 3.83146 3.85070 3.87585 3.89145 3.92581 3.95524 3.99111 4.01582 4.04177 4.06186 4.09699 4.13030 4.15248 4.16342 4.22190 4.22826 4.25094 4.37337 4.63976 4.84627 5.01738 5.01985 5.03560 5.09264 5.09671 5.09858 5.14332 5.20429 5.23584 5.44799 5.46669 5.48766 5.68696 5.84830 7.25223 7.99198 13.95236 13.99562 14.04541 17.36616 17.40592 17.50603 23.63532 23.75335 23.85496 23.87162 23.88548 23.93660 23.95959 23.96924 23.97163 23.99902 24.07454 24.09578 24.18420 24.19363 35.53665 35.62619 49.90362 49.90834 49.94470 50.04498 163.37845 189.19230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.207970 -0.126198 -0.077734 -0.119728 0.116365 -0.422455 0.233258 0.071404 -0.613327 0.504322 0.052493 -0.612295 0.068682 0.040717 0.202308 -0.142386 -0.251281 -0.323999 -0.312755 -0.109373 -0.441393 -0.565891 0.192834 0.193166 0.181182 0.169682 0.195502 0.192561 0.206415 0.202755 0.165329 0.165224 0.163337 0.164592 0.173226 0.174523 0.165919 0.167944 0.163045 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 S P O O O O N N C C C C C C C C C C C C C C -0.207970 -0.126198 -0.077734 -0.119728 0.116365 -0.422455 0.233258 0.071404 -0.613327 0.504322 0.052493 -0.419461 0.261848 0.221899 0.371990 0.245677 0.157889 -0.158670 -0.147531 0.053964 0.070947 -0.068983 0.00000 9.84991507e-01 -2.65919480e-01 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.09,-2.1735,2.097;1.9877,-.7984,1.0688;1.4743,.7555,1.3681;1.9956,-.911,-.5223;3.5207,-.6024,1.4422;-3.3727,2.6166,.0245;-1.7274,1.0125,-.0806;-.5149,.5193,.2686;-2.4866,.1318,-.9313;.2405,1.2361,1.0298;-2.2414,2.2395,.3473;-.1203,2.5187,1.5347;-1.3373,2.9989,1.1924;-2.6788,-1.1881,-.5298;-2.9638,.5892,-2.1572;1.0355,-1.6779,-1.3327;4.4114,.3281,.7242;-3.3576,-2.0647,-1.3734;-3.646,-.2936,-2.9912;-3.8423,-1.6196,-2.6033;.7328,-.879,-2.5768;5.7197,.3612,1.4756;.5711,3.0616,2.1671;-1.6965,3.9594,1.5394;-2.2959,-1.5208,.4272;-2.797,1.6163,-2.4554;1.5182,-2.6301,-1.5588;.1388,-1.8586,-.7432;4.5312,-.0463,-.2939;3.9314,1.3085,.6972;-3.5087,-3.0933,-1.0661;-4.0169,.055,-3.9484;-4.3712,-2.3036,-3.2578;1.6394,-.7023,-3.1613;.0245,-1.4376,-3.1959;.2817,.0807,-2.3182;6.1717,-.6329,1.5148;6.4105,1.0354,.9606;5.5746,.7261,2.4953; Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/octanol #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 Pyridaphenthion CONF43 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 624 A 602 A 602 956 624 89 89 2214.0377797898 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442606009 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.937473 0.000000 3.042723 1.663699 0.000000 3.045375 1.595059 2.573471 0.000000 2.967348 1.589982 2.457134 2.506040 0.000000 6.867020 6.440987 5.363003 6.446883 7.738934 0.000000 4.778071 4.289736 3.523493 4.213763 5.698161 2.300286 0.000000 3.629079 2.939342 2.285067 2.995722 4.349947 3.553163 1.354667 0.000000 5.222738 4.988427 4.622146 4.620058 6.500759 2.805855 1.440722 2.340347 0.000000 3.672351 2.682039 1.366561 3.177984 3.782843 3.996471 2.270579 1.289938 3.535869 0.000000 5.799492 5.256807 4.129158 5.351075 6.517415 1.235454 1.397409 2.438376 2.477313 2.762667 0.000000 4.878281 3.957749 2.383095 4.524549 4.796560 3.587251 2.731367 2.399210 4.168622 1.424823 2.446788 0.000000 5.784831 5.048802 3.601182 5.416304 6.052466 2.377618 2.391343 2.770938 3.748483 2.371381 1.452001 1.352350 0.000000 4.698434 4.948096 4.962659 4.682679 6.531934 3.906978 2.439227 2.869730 1.393003 4.102693 3.564997 4.954662 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7.084833 6.414278 5.796800 5.752659 7.747677 2.735329 2.673622 3.718991 2.150050 4.638654 2.924356 4.888720 4.165149 3.403884 1.082388 5.176844 7.983075 3.877398 2.157645 3.403742 4.324409 9.463641 5.899132 4.760177 4.289669 0.000000 3.709031 3.237296 4.475673 2.063411 4.138566 7.345520 5.097851 4.170434 4.905181 4.825101 6.440588 6.226194 6.885481 4.555643 5.550781 1.091327 4.725839 4.912043 5.846461 5.554046 2.172429 5.983962 6.868471 7.959608 4.441004 6.120191 0.000000 3.011752 2.797403 3.615856 2.096248 4.217928 5.739975 3.487803 2.665622 3.299964 3.568051 4.862972 4.941299 5.433302 2.904195 4.197320 1.088202 5.018902 3.558767 4.672045 4.400744 2.161976 6.402813 5.732799 6.513607 2.722456 4.860535 1.778581 0.000000 4.699214 2.981954 3.570722 2.688710 2.084280 8.346551 6.351111 5.108818 7.048935 4.669766 7.176621 5.617825 6.776581 7.303727 7.749309 3.995113 1.091290 8.214191 8.614200 8.827494 4.509210 2.170105 5.603410 7.628315 7.021619 7.819128 4.165852 4.772750 0.000000 4.707143 2.890552 2.606455 3.187581 2.091731 7.450795 5.719664 4.536145 6.725112 3.706562 6.252405 4.310789 5.555392 7.171768 7.497294 4.628690 1.091928 8.294315 8.578381 8.938557 5.072956 2.168190 4.065225 6.277769 6.845214 7.436700 5.140603 5.146710 1.782518 0.000000 5.656842 6.327304 6.750494 5.946076 7.868228 5.814727 4.582828 4.878069 3.385943 6.098690 5.660647 7.052685 6.850674 2.146195 3.879240 4.767041 8.811318 1.084156 3.400519 2.155495 5.017522 10.176295 8.061154 7.733913 2.484745 4.961534 5.072229 3.864391 8.632560 8.822750 0.000000 8.221594 7.871229 7.675242 6.987338 9.290172 4.770857 4.595580 5.501185 3.383956 6.656108 5.135923 7.163683 6.501937 3.875970 2.145427 5.947483 9.640791 3.399796 1.084145 2.155033 5.031312 11.149674 8.215181 7.123530 4.958974 2.480944 6.599890 5.586214 9.297174 9.291363 4.298618 0.000000 7.649493 7.837037 8.057624 7.068088 9.341568 5.998167 5.299092 5.939222 3.859438 7.223582 6.178317 8.018199 7.558080 3.398522 3.399983 5.773184 9.995727 2.152935 2.153368 1.084318 5.342610 11.459933 9.090654 8.330108 4.300983 4.299643 6.138237 5.182759 9.650500 9.880345 2.484101 2.483029 0.000000 5.487812 4.245516 4.761091 2.671164 4.974102 6.803372 4.875106 4.230583 4.763656 4.824892 6.002039 5.960211 6.443167 5.080188 4.885261 2.158793 4.882901 5.479325 5.303946 5.585851 1.093109 6.267410 6.610598 7.413234 5.388305 5.055229 2.509847 3.071804 4.124963 4.917768 6.050620 5.760837 6.220948 0.000000 5.448995 4.738166 5.267029 3.363171 5.867958 6.192634 4.333286 4.015388 3.727879 5.005190 5.586519 6.168634 6.387049 3.805066 3.757243 2.133427 6.142435 3.892749 3.850145 3.916160 1.094099 7.582435 7.021634 7.383242 4.303249 4.223170 2.516625 2.491183 5.537877 6.161251 4.445328 4.373500 4.480571 1.774766 0.000000 5.022816 3.892903 3.932686 2.673269 5.009797 5.027328 3.148289 2.741997 3.096729 3.541967 4.258045 4.577141 4.843684 3.684235 3.289101 2.152238 5.135289 4.329025 4.002571 4.469924 1.091544 6.636435 5.393233 5.817068 4.092213 3.443129 3.074808 2.502381 4.708730 4.890794 5.100001 4.597514 5.311991 1.779662 1.772548 0.000000 5.341852 4.210970 4.900536 4.654712 2.652148 10.191958 8.224818 6.898663 9.029586 6.237566 8.966228 7.037230 8.347412 9.100565 9.921426 5.964890 2.155735 10.059770 10.807714 10.872535 6.810468 1.092791 6.741075 9.110352 8.583157 10.062685 5.923715 6.557123 2.511241 3.075120 10.316227 11.581368 11.692708 6.512472 7.786256 7.063447 0.000000 6.316265 4.789115 4.960908 5.047605 3.356346 9.954272 8.204211 6.979000 9.140733 6.173593 8.756729 6.721701 7.996078 9.475278 9.889252 6.442885 2.133650 10.510634 10.886514 11.174512 6.957990 1.094042 6.297594 8.637598 9.089493 9.837846 6.611918 7.114156 2.505054 2.507914 10.933617 11.566794 12.049335 6.540090 8.010786 7.015911 1.774093 0.000000 5.355145 4.150311 4.252552 4.959337 2.663172 9.472747 7.748269 6.487158 8.779346 5.555175 8.245806 6.047151 7.391710 8.996366 9.724669 6.405906 2.156001 10.126187 10.777820 10.962490 7.193403 1.092728 5.531485 8.014768 8.442140 9.766492 6.644887 6.834905 3.076471 2.504482 10.477513 11.574524 11.882527 7.037291 8.238627 7.183340 1.779057 1.774736 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8618,-1.1003,2.2699;2.22,-.4535,.479;1.7644,1.1207,.1924;1.6338,-1.2654,-.7624;3.7657,-.3038,.1378;-3.3343,2.7722,-.002;-1.7564,1.0994,.0562;-.4744,.6677,.1281;-2.7256,.0335,.0456;.4676,1.5488,.1427;-2.1442,2.4415,.0244;.247,2.9556,.0927;-1.0358,3.3795,.0338;-2.6719,-.9323,1.048;-3.657,-.0499,-.9866;.4872,-2.1874,-.72;4.2615,.0886,-1.1944;-3.5644,-2.0014,1.0123;-4.5487,-1.1197,-1.0104;-4.5034,-2.0966,-.0149;-.3104,-1.9982,-1.9872;5.752,.291,-1.073;1.0917,3.6331,.1059;-1.295,4.4301,.0032;-1.9367,-.8469,1.8388;-3.6775,.7059,-1.7612;.9056,-3.1922,-.6398;-.1081,-1.9724,.1652;4.0107,-.713,-1.8912;3.7484,1.0048,-1.494;-3.5258,-2.7565,1.7893;-5.2737,-1.1926,-1.8131;-5.1976,-2.9291,-.0399;.2961,-2.2158,-2.8702;-1.1647,-2.6816,-1.9764;-.6877,-.9763,-2.056;6.2447,-.6284,-.7472;6.1552,.572,-2.0504;5.9806,1.0881,-.3614; 0.4037061 0.1646774 0.1400791 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= 602 RedAO= T EigKep= 1.08D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.10167906114 -1694.10167906 1 1.689113836170e+03 -8.414502540595e+03 2.817293166913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT735.200S 2024-02-14T19:02:54.000 -88.81790 -77.21770 -19.18782 -19.16591 -19.16513 -19.10473 -14.41896 -14.37253 -10.29746 -10.29654 -10.23449 -10.23144 -10.22805 -10.21677 -10.20996 -10.18570 -10.18549 -10.18249 -10.18233 -10.18129 -10.16306 -10.16025 -7.90593 -6.69723 -5.87055 -5.86250 -5.86227 -4.85980 -4.85927 -4.85737 -1.12418 -1.08518 -1.06692 -1.04620 -1.02742 -0.89541 -0.85255 -0.83262 -0.79408 -0.76605 -0.76041 -0.75914 -0.73687 -0.69819 -0.68148 -0.64920 -0.63489 -0.62371 -0.62195 -0.60671 -0.56734 -0.55920 -0.53618 -0.52668 -0.50202 -0.49625 -0.49187 -0.48386 -0.48178 -0.47109 -0.45584 -0.44722 -0.44557 -0.44222 -0.43356 -0.42740 -0.42590 -0.42135 -0.40044 -0.39410 -0.38846 -0.38419 -0.38152 -0.37646 -0.37109 -0.36703 -0.35964 -0.35471 -0.35001 -0.33894 -0.33073 -0.32418 -0.31467 -0.28312 -0.27281 -0.26568 -0.26015 -0.25776 -0.24070 -0.08126 -0.02806 -0.02260 -0.01069 -0.00203 0.00928 0.01056 0.01682 0.02280 0.02530 0.02937 0.03267 0.03623 0.03906 0.03980 0.04416 0.04899 0.05182 0.05774 0.05834 0.06239 0.06476 0.06677 0.07173 0.07589 0.07885 0.08356 0.08614 0.08887 0.09190 0.09510 0.09704 0.10082 0.10279 0.10596 0.11044 0.11265 0.11692 0.12098 0.12492 0.12718 0.13028 0.13365 0.13671 0.13915 0.14251 0.14438 0.14701 0.15097 0.15435 0.15995 0.16109 0.16299 0.17020 0.17289 0.17414 0.17572 0.17800 0.18040 0.18347 0.18874 0.19372 0.19508 0.19747 0.19976 0.20328 0.20392 0.20574 0.20766 0.20916 0.21163 0.21233 0.21653 0.21922 0.22364 0.22684 0.22801 0.23104 0.23396 0.23780 0.24118 0.24341 0.24847 0.24928 0.25110 0.25633 0.25798 0.25850 0.26307 0.26700 0.27097 0.27220 0.27655 0.28235 0.28483 0.28927 0.29345 0.29528 0.29764 0.30822 0.30973 0.31280 0.31850 0.32037 0.32280 0.32648 0.32910 0.33194 0.33390 0.34312 0.34497 0.34800 0.35018 0.35618 0.36173 0.36247 0.36556 0.37062 0.37313 0.37855 0.37985 0.38600 0.39333 0.39554 0.40214 0.40503 0.41451 0.42095 0.42122 0.43407 0.43804 0.44694 0.45565 0.45740 0.46249 0.48376 0.48868 0.49405 0.49504 0.51226 0.51820 0.52268 0.53128 0.53652 0.54466 0.55064 0.55512 0.55874 0.56368 0.56755 0.56854 0.57923 0.58216 0.59040 0.59202 0.59839 0.60719 0.61149 0.62197 0.62445 0.62749 0.63474 0.64004 0.64369 0.65200 0.65422 0.66949 0.67483 0.67950 0.68048 0.68709 0.69156 0.69866 0.70262 0.70997 0.71324 0.72199 0.72446 0.72805 0.73052 0.73537 0.73881 0.74979 0.75535 0.76119 0.76878 0.77201 0.77969 0.78222 0.79017 0.79395 0.80407 0.80834 0.81894 0.82793 0.84180 0.84392 0.84563 0.85147 0.85500 0.85746 0.86661 0.87335 0.88363 0.88872 0.89963 0.90699 0.91475 0.91487 0.93481 0.93645 0.94570 0.95629 0.96347 0.97392 0.98117 0.99277 0.99849 1.00664 1.01434 1.02334 1.03389 1.04126 1.05840 1.06186 1.06609 1.07355 1.07694 1.08029 1.08950 1.10246 1.10625 1.11805 1.12288 1.13603 1.14852 1.15425 1.16305 1.16722 1.18567 1.19336 1.20804 1.21990 1.22519 1.23894 1.24682 1.25389 1.26657 1.27149 1.28153 1.28727 1.29328 1.31830 1.32307 1.32812 1.33924 1.35893 1.37718 1.39386 1.41611 1.43492 1.45845 1.46245 1.49081 1.49628 1.50393 1.51000 1.51525 1.51683 1.52408 1.53875 1.54812 1.55156 1.56013 1.56266 1.56810 1.56920 1.57447 1.58768 1.59884 1.61040 1.61517 1.62599 1.63334 1.64044 1.64310 1.64663 1.65138 1.66102 1.66827 1.67033 1.67681 1.68867 1.69378 1.71228 1.71826 1.73582 1.74340 1.75070 1.75172 1.76614 1.76827 1.77233 1.78645 1.78847 1.80005 1.80246 1.81547 1.82257 1.83632 1.83971 1.85715 1.86282 1.86622 1.87921 1.88535 1.89214 1.90165 1.90948 1.91927 1.92399 1.94908 1.95474 1.96609 1.97458 1.99351 1.99508 2.00335 2.01361 2.02496 2.03306 2.03848 2.03954 2.05147 2.05367 2.06745 2.07051 2.09558 2.10246 2.11033 2.11929 2.13160 2.15073 2.16493 2.18264 2.20138 2.24227 2.26706 2.28194 2.30106 2.30508 2.32965 2.34055 2.34865 2.35735 2.40414 2.40495 2.42292 2.43155 2.45802 2.46307 2.47600 2.48846 2.49770 2.50807 2.52007 2.54937 2.56194 2.56820 2.58489 2.58810 2.60849 2.61827 2.63097 2.63527 2.64212 2.64544 2.66251 2.66802 2.67011 2.68060 2.70421 2.71244 2.71937 2.72744 2.73595 2.74610 2.75287 2.75770 2.76107 2.77199 2.78267 2.78891 2.80388 2.80865 2.81589 2.82994 2.83747 2.84539 2.85094 2.85716 2.86881 2.87528 2.88376 2.89593 2.90783 2.91183 2.91660 2.92981 2.93575 2.94529 2.95139 2.96244 2.96908 2.99094 3.00083 3.02799 3.05044 3.06036 3.07485 3.09905 3.11389 3.13501 3.14229 3.17294 3.17958 3.21893 3.25293 3.29492 3.31938 3.33927 3.33975 3.36349 3.37052 3.42033 3.45269 3.47559 3.49223 3.50337 3.52253 3.55694 3.58258 3.60560 3.66017 3.80640 3.81783 3.82029 3.82203 3.82677 3.83146 3.85070 3.87585 3.89145 3.92581 3.95524 3.99111 4.01582 4.04177 4.06186 4.09699 4.13030 4.15248 4.16342 4.22190 4.22826 4.25094 4.37337 4.63976 4.84627 5.01738 5.01985 5.03560 5.09264 5.09671 5.09858 5.14332 5.20429 5.23584 5.44799 5.46669 5.48766 5.68696 5.84830 7.25223 7.99198 13.95236 13.99562 14.04541 17.36616 17.40592 17.50603 23.63532 23.75335 23.85496 23.87162 23.88548 23.93660 23.95959 23.96924 23.97163 23.99902 24.07454 24.09578 24.18420 24.19363 35.53665 35.62619 49.90362 49.90834 49.94470 50.04498 163.37845 189.19230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.207970 -0.126198 -0.077734 -0.119728 0.116365 -0.422455 0.233258 0.071404 -0.613327 0.504322 0.052493 -0.612295 0.068682 0.040717 0.202308 -0.142386 -0.251281 -0.323999 -0.312755 -0.109373 -0.441393 -0.565891 0.192834 0.193166 0.181182 0.169682 0.195502 0.192561 0.206415 0.202755 0.165329 0.165224 0.163337 0.164592 0.173226 0.174523 0.165919 0.167944 0.163045 -0.00000 2.5036 -0.6759 -5.7369 6.2957 -149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718 -6.9877 10.3013 -3.3137 27.7588 -11.5548 2.0718 125.9534 18.1190 -30.6014 37.5708 -79.6752 -87.5907 -9.2331 2.5329 -6.8479 12.5859 -7065.2778 -2264.9373 -1153.3606 476.1330 -104.3997 175.5432 16.4443 -64.5422 7.0631 -1722.3353 -1347.4083 -613.2390 5.2537 -36.5313 19.7079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-02-14T00:00:00.000 0 Wavefunction Pyridaphenthion CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.1016791 RMSD=3.222e-09 Dipole=1.7588755,0.7431273,-1.5777655 Quadrupole=-3.5121822,1.5218048,1.9903774,19.1454225,0.3678175,13.1136995 PG=C01 [X(C14H17N2O4P1S1)] 0 1.0900398391 -2.1734968863 2.0969745132 0 1.9876685316 -0.798400809 1.0687840801 0 1.4742555972 0.7555381297 1.3680758154 0 1.9956238552 -0.9110485251 -0.5222719813 0 3.5207058374 -0.6024229491 1.4421900137 0 -3.3727346569 2.6165594888 0.0245427881 0 -1.7273736944 1.0124845494 -0.0805612374 0 -0.5149345355 0.5193276627 0.2685955215 0 -2.4865712104 0.1318202475 -0.9312846201 0 0.2405348999 1.2361349283 1.0297744904 0 -2.24136047 2.2394850741 0.3472701251 0 -0.1203312568 2.5186779491 1.5347293853 0 -1.3372960913 2.9989323742 1.1923821274 0 -2.6788440438 -1.1881363983 -0.529784964 0 -2.963823892 0.5892043305 -2.1572267581 0 1.0355293501 -1.6778644381 -1.3326851801 0 4.4113993532 0.3280695644 0.7241726411 0 -3.3576190021 -2.0646737019 -1.3734026841 0 -3.6460406315 -0.293555314 -2.9912042279 0 -3.842287231 -1.6196154344 -2.6033498809 0 0.732804548 -0.8790275929 -2.5767515381 0 5.719664113 0.3612022879 1.4755737916 0 0.5710973218 3.0616470252 2.1670537348 0 -1.6965214995 3.9593532081 1.5394104328 0 -2.2958723773 -1.5207824959 0.4271961439 0 -2.7969724169 1.616258295 -2.4553606207 0 1.5182420701 -2.6301427245 -1.5588470829 0 0.1388371174 -1.8585630022 -0.7432152231 0 4.5312221097 -0.0463346253 -0.2938536633 0 3.9314333787 1.3084825893 0.6971530409 0 -3.5087044402 -3.0933413869 -1.066140786 0 -4.0169462879 0.0550189005 -3.9484379331 0 -4.3711544709 -2.303568217 -3.2577601613 0 1.6393971604 -0.7022686359 -3.1613302837 0 0.0245009202 -1.4375977997 -3.1959097128 0 0.2817490109 0.0807459971 -2.3181962369 0 6.1716850594 -0.6329475571 1.5147636967 0 6.410474259 1.0353678818 0.9605885471 0 5.5745847045 0.7261194625 2.4953007077 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.09,-2.1735,2.097;1.9877,-.7984,1.0688;1.4743,.7555,1.3681;1.9956,-.911,-.5223;3.5207,-.6024,1.4422;-3.3727,2.6166,.0245;-1.7274,1.0125,-.0806;-.5149,.5193,.2686;-2.4866,.1318,-.9313;.2405,1.2361,1.0298;-2.2414,2.2395,.3473;-.1203,2.5187,1.5347;-1.3373,2.9989,1.1924;-2.6788,-1.1881,-.5298;-2.9638,.5892,-2.1572;1.0355,-1.6779,-1.3327;4.4114,.3281,.7242;-3.3576,-2.0647,-1.3734;-3.646,-.2936,-2.9912;-3.8423,-1.6196,-2.6033;.7328,-.879,-2.5768;5.7197,.3612,1.4756;.5711,3.0616,2.1671;-1.6965,3.9594,1.5394;-2.2959,-1.5208,.4272;-2.797,1.6163,-2.4554;1.5182,-2.6301,-1.5588;.1388,-1.8586,-.7432;4.5312,-.0463,-.2939;3.9314,1.3085,.6972;-3.5087,-3.0933,-1.0661;-4.0169,.055,-3.9484;-4.3712,-2.3036,-3.2578;1.6394,-.7023,-3.1613;.0245,-1.4376,-3.1959;.2817,.0807,-2.3182;6.1717,-.6329,1.5148;6.4105,1.0354,.9606;5.5746,.7261,2.4953; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/octanol #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 Pyridaphenthion CONF43 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 624 A 602 A 602 956 624 89 89 2214.0377797898 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442606009 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.937473 0.000000 3.042723 1.663699 0.000000 3.045375 1.595059 2.573471 0.000000 2.967348 1.589982 2.457134 2.506040 0.000000 6.867020 6.440987 5.363003 6.446883 7.738934 0.000000 4.778071 4.289736 3.523493 4.213763 5.698161 2.300286 0.000000 3.629079 2.939342 2.285067 2.995722 4.349947 3.553163 1.354667 0.000000 5.222738 4.988427 4.622146 4.620058 6.500759 2.805855 1.440722 2.340347 0.000000 3.672351 2.682039 1.366561 3.177984 3.782843 3.996471 2.270579 1.289938 3.535869 0.000000 5.799492 5.256807 4.129158 5.351075 6.517415 1.235454 1.397409 2.438376 2.477313 2.762667 0.000000 4.878281 3.957749 2.383095 4.524549 4.796560 3.587251 2.731367 2.399210 4.168622 1.424823 2.446788 0.000000 5.784831 5.048802 3.601182 5.416304 6.052466 2.377618 2.391343 2.770938 3.748483 2.371381 1.452001 1.352350 0.000000 4.698434 4.948096 4.962659 4.682679 6.531934 3.906978 2.439227 2.869730 1.393003 4.102693 3.564997 4.954662 4.721986 0.000000 6.493424 6.070409 5.670271 5.433227 7.511651 3.006243 2.453674 3.447688 1.392805 4.565459 3.085107 5.043695 4.435342 2.426669 0.000000 3.465716 2.728934 3.661699 1.471923 3.877191 6.302137 4.054556 3.129807 3.980110 3.834661 5.376419 5.212394 5.820541 3.831586 4.670578 0.000000 4.378795 2.694840 3.037129 2.987475 1.474686 8.143673 6.229009 4.951050 7.096552 4.279496 6.932155 5.098269 6.356117 7.358182 7.922409 4.432937 0.000000 5.642431 6.011641 6.230274 5.541884 7.574767 4.885532 3.714572 4.177808 2.403909 5.442179 4.767864 6.320156 6.025368 1.393106 2.795089 4.410332 8.395397 0.000000 7.200986 6.962546 6.805979 6.189128 8.432831 4.199785 3.722750 4.592483 2.401787 5.797732 4.419823 6.389316 5.802859 2.791833 1.392912 5.155977 8.894537 2.416057 0.000000 6.835765 6.938829 7.048348 6.238121 8.462549 5.007143 4.214887 4.888192 2.775121 6.166388 5.114859 6.935570 6.481786 2.416495 2.418596 5.040940 9.109842 1.394902 1.395485 0.000000 4.862816 3.856308 4.333961 2.411768 4.899061 5.986762 3.982620 3.407088 3.754165 4.209902 5.207752 5.401529 5.790532 3.990610 3.999596 1.509133 5.087754 4.425536 4.437210 4.634721 0.000000 5.314533 3.929115 4.265038 4.413444 2.401063 9.479654 7.635712 6.352324 8.554992 5.566426 8.257053 6.226054 7.539132 8.772506 9.415529 5.829685 1.509059 9.818279 10.396982 10.582635 6.544332 0.000000 5.261268 4.255918 2.602345 5.004404 4.759309 4.510240 3.812323 3.353654 5.247182 2.176045 3.449273 1.082923 2.143801 5.991303 6.108031 5.909893 4.929733 7.365379 7.459843 8.009303 6.169178 5.854766 0.000000 6.759264 6.035807 4.510833 6.450061 6.930997 2.628233 3.362930 3.852907 4.623691 3.380508 2.162405 2.135402 1.082534 5.634108 5.160338 6.891390 7.152449 6.894391 6.512628 7.272666 6.801055 8.243214 2.518314 0.000000 3.831266 4.391149 4.503416 4.437365 5.975465 4.294108 2.645458 2.712737 2.147774 3.794345 3.761512 4.719836 4.683183 1.083113 3.402565 3.770954 6.963759 2.159926 3.874855 3.403730 4.313750 8.299987 5.678493 5.623889 0.000000 7.084833 6.414278 5.796800 5.752659 7.747677 2.735329 2.673622 3.718991 2.150050 4.638654 2.924356 4.888720 4.165149 3.403884 1.082388 5.176844 7.983075 3.877398 2.157645 3.403742 4.324409 9.463641 5.899132 4.760177 4.289669 0.000000 3.709031 3.237296 4.475673 2.063411 4.138566 7.345520 5.097851 4.170434 4.905181 4.825101 6.440588 6.226194 6.885481 4.555643 5.550781 1.091327 4.725839 4.912043 5.846461 5.554046 2.172429 5.983962 6.868471 7.959608 4.441004 6.120191 0.000000 3.011752 2.797403 3.615856 2.096248 4.217928 5.739975 3.487803 2.665622 3.299964 3.568051 4.862972 4.941299 5.433302 2.904195 4.197320 1.088202 5.018902 3.558767 4.672045 4.400744 2.161976 6.402813 5.732799 6.513607 2.722456 4.860535 1.778581 0.000000 4.699214 2.981954 3.570722 2.688710 2.084280 8.346551 6.351111 5.108818 7.048935 4.669766 7.176621 5.617825 6.776581 7.303727 7.749309 3.995113 1.091290 8.214191 8.614200 8.827494 4.509210 2.170105 5.603410 7.628315 7.021619 7.819128 4.165852 4.772750 0.000000 4.707143 2.890552 2.606455 3.187581 2.091731 7.450795 5.719664 4.536145 6.725112 3.706562 6.252405 4.310789 5.555392 7.171768 7.497294 4.628690 1.091928 8.294315 8.578381 8.938557 5.072956 2.168190 4.065225 6.277769 6.845214 7.436700 5.140603 5.146710 1.782518 0.000000 5.656842 6.327304 6.750494 5.946076 7.868228 5.814727 4.582828 4.878069 3.385943 6.098690 5.660647 7.052685 6.850674 2.146195 3.879240 4.767041 8.811318 1.084156 3.400519 2.155495 5.017522 10.176295 8.061154 7.733913 2.484745 4.961534 5.072229 3.864391 8.632560 8.822750 0.000000 8.221594 7.871229 7.675242 6.987338 9.290172 4.770857 4.595580 5.501185 3.383956 6.656108 5.135923 7.163683 6.501937 3.875970 2.145427 5.947483 9.640791 3.399796 1.084145 2.155033 5.031312 11.149674 8.215181 7.123530 4.958974 2.480944 6.599890 5.586214 9.297174 9.291363 4.298618 0.000000 7.649493 7.837037 8.057624 7.068088 9.341568 5.998167 5.299092 5.939222 3.859438 7.223582 6.178317 8.018199 7.558080 3.398522 3.399983 5.773184 9.995727 2.152935 2.153368 1.084318 5.342610 11.459933 9.090654 8.330108 4.300983 4.299643 6.138237 5.182759 9.650500 9.880345 2.484101 2.483029 0.000000 5.487812 4.245516 4.761091 2.671164 4.974102 6.803372 4.875106 4.230583 4.763656 4.824892 6.002039 5.960211 6.443167 5.080188 4.885261 2.158793 4.882901 5.479325 5.303946 5.585851 1.093109 6.267410 6.610598 7.413234 5.388305 5.055229 2.509847 3.071804 4.124963 4.917768 6.050620 5.760837 6.220948 0.000000 5.448995 4.738166 5.267029 3.363171 5.867958 6.192634 4.333286 4.015388 3.727879 5.005190 5.586519 6.168634 6.387049 3.805066 3.757243 2.133427 6.142435 3.892749 3.850145 3.916160 1.094099 7.582435 7.021634 7.383242 4.303249 4.223170 2.516625 2.491183 5.537877 6.161251 4.445328 4.373500 4.480571 1.774766 0.000000 5.022816 3.892903 3.932686 2.673269 5.009797 5.027328 3.148289 2.741997 3.096729 3.541967 4.258045 4.577141 4.843684 3.684235 3.289101 2.152238 5.135289 4.329025 4.002571 4.469924 1.091544 6.636435 5.393233 5.817068 4.092213 3.443129 3.074808 2.502381 4.708730 4.890794 5.100001 4.597514 5.311991 1.779662 1.772548 0.000000 5.341852 4.210970 4.900536 4.654712 2.652148 10.191958 8.224818 6.898663 9.029586 6.237566 8.966228 7.037230 8.347412 9.100565 9.921426 5.964890 2.155735 10.059770 10.807714 10.872535 6.810468 1.092791 6.741075 9.110352 8.583157 10.062685 5.923715 6.557123 2.511241 3.075120 10.316227 11.581368 11.692708 6.512472 7.786256 7.063447 0.000000 6.316265 4.789115 4.960908 5.047605 3.356346 9.954272 8.204211 6.979000 9.140733 6.173593 8.756729 6.721701 7.996078 9.475278 9.889252 6.442885 2.133650 10.510634 10.886514 11.174512 6.957990 1.094042 6.297594 8.637598 9.089493 9.837846 6.611918 7.114156 2.505054 2.507914 10.933617 11.566794 12.049335 6.540090 8.010786 7.015911 1.774093 0.000000 5.355145 4.150311 4.252552 4.959337 2.663172 9.472747 7.748269 6.487158 8.779346 5.555175 8.245806 6.047151 7.391710 8.996366 9.724669 6.405906 2.156001 10.126187 10.777820 10.962490 7.193403 1.092728 5.531485 8.014768 8.442140 9.766492 6.644887 6.834905 3.076471 2.504482 10.477513 11.574524 11.882527 7.037291 8.238627 7.183340 1.779057 1.774736 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8618,-1.1003,2.2699;2.22,-.4535,.479;1.7644,1.1207,.1924;1.6338,-1.2654,-.7624;3.7657,-.3038,.1378;-3.3343,2.7722,-.002;-1.7564,1.0994,.0562;-.4744,.6677,.1281;-2.7256,.0335,.0456;.4676,1.5488,.1427;-2.1442,2.4415,.0244;.247,2.9556,.0927;-1.0358,3.3795,.0338;-2.6719,-.9323,1.048;-3.657,-.0499,-.9866;.4872,-2.1874,-.72;4.2615,.0886,-1.1944;-3.5644,-2.0014,1.0123;-4.5487,-1.1197,-1.0104;-4.5034,-2.0966,-.0149;-.3104,-1.9982,-1.9872;5.752,.291,-1.073;1.0917,3.6331,.1059;-1.295,4.4301,.0032;-1.9367,-.8469,1.8388;-3.6775,.7059,-1.7612;.9056,-3.1922,-.6398;-.1081,-1.9724,.1652;4.0107,-.713,-1.8912;3.7484,1.0048,-1.494;-3.5258,-2.7565,1.7893;-5.2737,-1.1926,-1.8131;-5.1976,-2.9291,-.0399;.2961,-2.2158,-2.8702;-1.1647,-2.6816,-1.9764;-.6877,-.9763,-2.056;6.2447,-.6284,-.7472;6.1552,.572,-2.0504;5.9806,1.0881,-.3614; 0.4037061 0.1646774 0.1400791 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= 602 RedAO= T EigKep= 1.08D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.10167906115 -1694.10167906 1 1.689113836170e+03 -8.414502540595e+03 2.817293166913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 3.7601 329.74 0.1443 0.000 89 90 0.69395 -1693.96349827 2 Singlet-A 4.0983 302.53 0.0074 0.000 84 90 0.29668 85 90 -0.25750 86 90 0.20974 87 90 -0.25704 88 90 0.47191 3 Singlet-A 4.2233 293.57 0.0234 0.000 84 90 -0.12424 86 90 -0.11355 87 90 0.49904 88 90 0.45917 4 Singlet-A 4.2844 289.38 0.0238 0.000 84 90 0.22496 85 90 -0.21889 86 90 0.41144 87 90 0.41091 88 90 -0.23381 5 Singlet-A 4.4181 280.63 0.0053 0.000 84 90 -0.25220 85 90 0.38516 86 90 0.50498 87 90 -0.10858 6 Singlet-A 4.7210 262.62 0.0264 0.000 84 90 0.51648 85 90 0.45132 7 Singlet-A 5.0860 243.78 0.0318 0.000 86 91 0.17601 86 92 0.10371 89 91 0.56361 89 92 -0.32728 8 Singlet-A 5.1487 240.81 0.0119 0.000 86 91 -0.19502 89 91 0.37943 89 92 0.53597 9 Singlet-A 5.5228 224.50 0.0097 0.000 80 90 -0.15319 81 90 -0.13490 84 91 -0.20963 84 93 0.17663 85 91 0.27923 85 93 -0.12677 86 91 -0.23073 87 91 0.16958 88 91 -0.22119 89 93 0.29070 10 Singlet-A 5.5993 221.43 0.0819 0.000 83 90 -0.27178 88 91 0.26254 89 93 0.53664 PT24382.300S 2024-02-14T19:20:00.000 -88.81790 -77.21770 -19.18782 -19.16591 -19.16513 -19.10473 -14.41896 -14.37253 -10.29746 -10.29654 -10.23449 -10.23144 -10.22805 -10.21677 -10.20996 -10.18570 -10.18549 -10.18249 -10.18233 -10.18129 -10.16306 -10.16025 -7.90593 -6.69723 -5.87055 -5.86250 -5.86227 -4.85980 -4.85927 -4.85737 -1.12418 -1.08518 -1.06692 -1.04620 -1.02742 -0.89541 -0.85255 -0.83262 -0.79408 -0.76605 -0.76041 -0.75914 -0.73687 -0.69819 -0.68148 -0.64920 -0.63489 -0.62371 -0.62195 -0.60671 -0.56734 -0.55920 -0.53618 -0.52668 -0.50202 -0.49625 -0.49187 -0.48386 -0.48178 -0.47109 -0.45584 -0.44722 -0.44557 -0.44222 -0.43356 -0.42740 -0.42590 -0.42135 -0.40044 -0.39410 -0.38846 -0.38419 -0.38152 -0.37646 -0.37109 -0.36703 -0.35964 -0.35471 -0.35001 -0.33894 -0.33073 -0.32418 -0.31467 -0.28312 -0.27281 -0.26568 -0.26015 -0.25776 -0.24070 -0.08126 -0.02806 -0.02260 -0.01069 -0.00203 0.00928 0.01056 0.01682 0.02280 0.02530 0.02937 0.03267 0.03623 0.03906 0.03980 0.04416 0.04899 0.05182 0.05774 0.05834 0.06239 0.06476 0.06677 0.07173 0.07589 0.07885 0.08356 0.08614 0.08887 0.09190 0.09510 0.09704 0.10082 0.10279 0.10596 0.11044 0.11265 0.11692 0.12098 0.12492 0.12718 0.13028 0.13365 0.13671 0.13915 0.14251 0.14438 0.14701 0.15097 0.15435 0.15995 0.16109 0.16299 0.17020 0.17289 0.17414 0.17572 0.17800 0.18040 0.18347 0.18874 0.19372 0.19508 0.19747 0.19976 0.20328 0.20392 0.20574 0.20766 0.20916 0.21163 0.21233 0.21653 0.21922 0.22364 0.22684 0.22801 0.23104 0.23396 0.23780 0.24118 0.24341 0.24847 0.24928 0.25110 0.25633 0.25798 0.25850 0.26307 0.26700 0.27097 0.27220 0.27655 0.28235 0.28483 0.28927 0.29345 0.29528 0.29764 0.30822 0.30973 0.31280 0.31850 0.32037 0.32280 0.32648 0.32910 0.33194 0.33390 0.34312 0.34497 0.34800 0.35018 0.35618 0.36173 0.36247 0.36556 0.37062 0.37313 0.37855 0.37985 0.38600 0.39333 0.39554 0.40214 0.40503 0.41451 0.42095 0.42122 0.43407 0.43804 0.44694 0.45565 0.45740 0.46249 0.48376 0.48868 0.49405 0.49504 0.51226 0.51820 0.52268 0.53128 0.53652 0.54466 0.55064 0.55512 0.55874 0.56368 0.56755 0.56854 0.57923 0.58216 0.59040 0.59202 0.59839 0.60719 0.61149 0.62197 0.62445 0.62749 0.63474 0.64004 0.64369 0.65200 0.65422 0.66949 0.67483 0.67950 0.68048 0.68709 0.69156 0.69866 0.70262 0.70997 0.71324 0.72199 0.72446 0.72805 0.73052 0.73537 0.73881 0.74979 0.75535 0.76119 0.76878 0.77201 0.77969 0.78222 0.79017 0.79395 0.80407 0.80834 0.81894 0.82793 0.84180 0.84392 0.84563 0.85147 0.85500 0.85746 0.86661 0.87335 0.88363 0.88872 0.89963 0.90699 0.91475 0.91487 0.93481 0.93645 0.94570 0.95629 0.96347 0.97392 0.98117 0.99277 0.99849 1.00664 1.01434 1.02334 1.03389 1.04126 1.05840 1.06186 1.06609 1.07355 1.07694 1.08029 1.08950 1.10246 1.10625 1.11805 1.12288 1.13603 1.14852 1.15425 1.16305 1.16722 1.18567 1.19336 1.20804 1.21990 1.22519 1.23894 1.24682 1.25389 1.26657 1.27149 1.28153 1.28727 1.29328 1.31830 1.32307 1.32812 1.33924 1.35893 1.37718 1.39386 1.41611 1.43492 1.45845 1.46245 1.49081 1.49628 1.50393 1.51000 1.51525 1.51683 1.52408 1.53875 1.54812 1.55156 1.56013 1.56266 1.56810 1.56920 1.57447 1.58768 1.59884 1.61040 1.61517 1.62599 1.63334 1.64044 1.64310 1.64663 1.65138 1.66102 1.66827 1.67033 1.67681 1.68867 1.69378 1.71228 1.71826 1.73582 1.74340 1.75070 1.75172 1.76614 1.76827 1.77233 1.78645 1.78847 1.80005 1.80246 1.81547 1.82257 1.83632 1.83971 1.85715 1.86282 1.86622 1.87921 1.88535 1.89214 1.90165 1.90948 1.91927 1.92399 1.94908 1.95474 1.96609 1.97458 1.99351 1.99508 2.00335 2.01361 2.02496 2.03306 2.03848 2.03954 2.05147 2.05367 2.06745 2.07051 2.09558 2.10246 2.11033 2.11929 2.13160 2.15073 2.16493 2.18264 2.20138 2.24227 2.26706 2.28194 2.30106 2.30508 2.32965 2.34055 2.34865 2.35735 2.40414 2.40495 2.42292 2.43155 2.45802 2.46307 2.47600 2.48846 2.49770 2.50807 2.52007 2.54937 2.56194 2.56820 2.58489 2.58810 2.60849 2.61827 2.63097 2.63527 2.64212 2.64544 2.66251 2.66802 2.67011 2.68060 2.70421 2.71244 2.71937 2.72744 2.73595 2.74610 2.75287 2.75770 2.76107 2.77199 2.78267 2.78891 2.80388 2.80865 2.81589 2.82994 2.83747 2.84539 2.85094 2.85716 2.86881 2.87528 2.88376 2.89593 2.90783 2.91183 2.91660 2.92981 2.93575 2.94529 2.95139 2.96244 2.96908 2.99094 3.00083 3.02799 3.05044 3.06036 3.07485 3.09905 3.11389 3.13501 3.14229 3.17294 3.17958 3.21893 3.25293 3.29492 3.31938 3.33927 3.33975 3.36349 3.37052 3.42033 3.45269 3.47559 3.49223 3.50337 3.52253 3.55694 3.58258 3.60560 3.66017 3.80640 3.81783 3.82029 3.82203 3.82677 3.83146 3.85070 3.87585 3.89145 3.92581 3.95524 3.99111 4.01582 4.04177 4.06186 4.09699 4.13030 4.15248 4.16342 4.22190 4.22826 4.25094 4.37337 4.63976 4.84627 5.01738 5.01985 5.03560 5.09264 5.09671 5.09858 5.14332 5.20429 5.23584 5.44799 5.46669 5.48766 5.68696 5.84830 7.25223 7.99198 13.95236 13.99562 14.04541 17.36616 17.40592 17.50603 23.63532 23.75335 23.85496 23.87162 23.88548 23.93660 23.95959 23.96924 23.97163 23.99902 24.07454 24.09578 24.18420 24.19363 35.53665 35.62619 49.90362 49.90834 49.94470 50.04498 163.37845 189.19230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.207970 -0.126198 -0.077734 -0.119728 0.116365 -0.422455 0.233258 0.071404 -0.613327 0.504322 0.052493 -0.612295 0.068682 0.040717 0.202308 -0.142386 -0.251281 -0.323999 -0.312755 -0.109373 -0.441393 -0.565891 0.192834 0.193166 0.181182 0.169682 0.195502 0.192561 0.206415 0.202755 0.165329 0.165224 0.163337 0.164592 0.173226 0.174523 0.165919 0.167944 0.163045 0.00000 2.5036 -0.6759 -5.7369 6.2957 -149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718 -6.9877 10.3013 -3.3137 27.7588 -11.5548 2.0718 125.9534 18.1190 -30.6014 37.5708 -79.6752 -87.5907 -9.2331 2.5329 -6.8479 12.5859 -7065.2778 -2264.9373 -1153.3606 476.1330 -104.3997 175.5432 16.4443 -64.5422 7.0631 -1722.3353 -1347.4083 -613.2390 5.2537 -36.5313 19.7079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-02-14T00:00:00.000 0 Electronic spectrum Pyridaphenthion CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.1016791 RMSD=4.608e-09 PG=C01 [X(C14H17N2O4P1S1)] 0 1.0900398391 -2.1734968863 2.0969745132 0 1.9876685316 -0.798400809 1.0687840801 0 1.4742555972 0.7555381297 1.3680758154 0 1.9956238552 -0.9110485251 -0.5222719813 0 3.5207058374 -0.6024229491 1.4421900137 0 -3.3727346569 2.6165594888 0.0245427881 0 -1.7273736944 1.0124845494 -0.0805612374 0 -0.5149345355 0.5193276627 0.2685955215 0 -2.4865712104 0.1318202475 -0.9312846201 0 0.2405348999 1.2361349283 1.0297744904 0 -2.24136047 2.2394850741 0.3472701251 0 -0.1203312568 2.5186779491 1.5347293853 0 -1.3372960913 2.9989323742 1.1923821274 0 -2.6788440438 -1.1881363983 -0.529784964 0 -2.963823892 0.5892043305 -2.1572267581 0 1.0355293501 -1.6778644381 -1.3326851801 0 4.4113993532 0.3280695644 0.7241726411 0 -3.3576190021 -2.0646737019 -1.3734026841 0 -3.6460406315 -0.293555314 -2.9912042279 0 -3.842287231 -1.6196154344 -2.6033498809 0 0.732804548 -0.8790275929 -2.5767515381 0 5.719664113 0.3612022879 1.4755737916 0 0.5710973218 3.0616470252 2.1670537348 0 -1.6965214995 3.9593532081 1.5394104328 0 -2.2958723773 -1.5207824959 0.4271961439 0 -2.7969724169 1.616258295 -2.4553606207 0 1.5182420701 -2.6301427245 -1.5588470829 0 0.1388371174 -1.8585630022 -0.7432152231 0 4.5312221097 -0.0463346253 -0.2938536633 0 3.9314333787 1.3084825893 0.6971530409 0 -3.5087044402 -3.0933413869 -1.066140786 0 -4.0169462879 0.0550189005 -3.9484379331 0 -4.3711544709 -2.303568217 -3.2577601613 0 1.6393971604 -0.7022686359 -3.1613302837 0 0.0245009202 -1.4375977997 -3.1959097128 0 0.2817490109 0.0807459971 -2.3181962369 0 6.1716850594 -0.6329475571 1.5147636967 0 6.410474259 1.0353678818 0.9605885471 0 5.5745847045 0.7261194625 2.4953007077 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.09,-2.1735,2.097;1.9877,-.7984,1.0688;1.4743,.7555,1.3681;1.9956,-.911,-.5223;3.5207,-.6024,1.4422;-3.3727,2.6166,.0245;-1.7274,1.0125,-.0806;-.5149,.5193,.2686;-2.4866,.1318,-.9313;.2405,1.2361,1.0298;-2.2414,2.2395,.3473;-.1203,2.5187,1.5347;-1.3373,2.9989,1.1924;-2.6788,-1.1881,-.5298;-2.9638,.5892,-2.1572;1.0355,-1.6779,-1.3327;4.4114,.3281,.7242;-3.3576,-2.0647,-1.3734;-3.646,-.2936,-2.9912;-3.8423,-1.6196,-2.6033;.7328,-.879,-2.5768;5.7197,.3612,1.4756;.5711,3.0616,2.1671;-1.6965,3.9594,1.5394;-2.2959,-1.5208,.4272;-2.797,1.6163,-2.4554;1.5182,-2.6301,-1.5588;.1388,-1.8586,-.7432;4.5312,-.0463,-.2939;3.9314,1.3085,.6972;-3.5087,-3.0933,-1.0661;-4.0169,.055,-3.9484;-4.3712,-2.3036,-3.2578;1.6394,-.7023,-3.1613;.0245,-1.4376,-3.1959;.2817,.0807,-2.3182;6.1717,-.6329,1.5148;6.4105,1.0354,.9606;5.5746,.7261,2.4953; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/octanol #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 Pyridaphenthion CONF43 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1159 A 1027 A 1027 1491 1159 89 89 2214.0377797898 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442606009 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.937473 0.000000 3.042723 1.663699 0.000000 3.045375 1.595059 2.573471 0.000000 2.967348 1.589982 2.457134 2.506040 0.000000 6.867020 6.440987 5.363003 6.446883 7.738934 0.000000 4.778071 4.289736 3.523493 4.213763 5.698161 2.300286 0.000000 3.629079 2.939342 2.285067 2.995722 4.349947 3.553163 1.354667 0.000000 5.222738 4.988427 4.622146 4.620058 6.500759 2.805855 1.440722 2.340347 0.000000 3.672351 2.682039 1.366561 3.177984 3.782843 3.996471 2.270579 1.289938 3.535869 0.000000 5.799492 5.256807 4.129158 5.351075 6.517415 1.235454 1.397409 2.438376 2.477313 2.762667 0.000000 4.878281 3.957749 2.383095 4.524549 4.796560 3.587251 2.731367 2.399210 4.168622 1.424823 2.446788 0.000000 5.784831 5.048802 3.601182 5.416304 6.052466 2.377618 2.391343 2.770938 3.748483 2.371381 1.452001 1.352350 0.000000 4.698434 4.948096 4.962659 4.682679 6.531934 3.906978 2.439227 2.869730 1.393003 4.102693 3.564997 4.954662 4.721986 0.000000 6.493424 6.070409 5.670271 5.433227 7.511651 3.006243 2.453674 3.447688 1.392805 4.565459 3.085107 5.043695 4.435342 2.426669 0.000000 3.465716 2.728934 3.661699 1.471923 3.877191 6.302137 4.054556 3.129807 3.980110 3.834661 5.376419 5.212394 5.820541 3.831586 4.670578 0.000000 4.378795 2.694840 3.037129 2.987475 1.474686 8.143673 6.229009 4.951050 7.096552 4.279496 6.932155 5.098269 6.356117 7.358182 7.922409 4.432937 0.000000 5.642431 6.011641 6.230274 5.541884 7.574767 4.885532 3.714572 4.177808 2.403909 5.442179 4.767864 6.320156 6.025368 1.393106 2.795089 4.410332 8.395397 0.000000 7.200986 6.962546 6.805979 6.189128 8.432831 4.199785 3.722750 4.592483 2.401787 5.797732 4.419823 6.389316 5.802859 2.791833 1.392912 5.155977 8.894537 2.416057 0.000000 6.835765 6.938829 7.048348 6.238121 8.462549 5.007143 4.214887 4.888192 2.775121 6.166388 5.114859 6.935570 6.481786 2.416495 2.418596 5.040940 9.109842 1.394902 1.395485 0.000000 4.862816 3.856308 4.333961 2.411768 4.899061 5.986762 3.982620 3.407088 3.754165 4.209902 5.207752 5.401529 5.790532 3.990610 3.999596 1.509133 5.087754 4.425536 4.437210 4.634721 0.000000 5.314533 3.929115 4.265038 4.413444 2.401063 9.479654 7.635712 6.352324 8.554992 5.566426 8.257053 6.226054 7.539132 8.772506 9.415529 5.829685 1.509059 9.818279 10.396982 10.582635 6.544332 0.000000 5.261268 4.255918 2.602345 5.004404 4.759309 4.510240 3.812323 3.353654 5.247182 2.176045 3.449273 1.082923 2.143801 5.991303 6.108031 5.909893 4.929733 7.365379 7.459843 8.009303 6.169178 5.854766 0.000000 6.759264 6.035807 4.510833 6.450061 6.930997 2.628233 3.362930 3.852907 4.623691 3.380508 2.162405 2.135402 1.082534 5.634108 5.160338 6.891390 7.152449 6.894391 6.512628 7.272666 6.801055 8.243214 2.518314 0.000000 3.831266 4.391149 4.503416 4.437365 5.975465 4.294108 2.645458 2.712737 2.147774 3.794345 3.761512 4.719836 4.683183 1.083113 3.402565 3.770954 6.963759 2.159926 3.874855 3.403730 4.313750 8.299987 5.678493 5.623889 0.000000 7.084833 6.414278 5.796800 5.752659 7.747677 2.735329 2.673622 3.718991 2.150050 4.638654 2.924356 4.888720 4.165149 3.403884 1.082388 5.176844 7.983075 3.877398 2.157645 3.403742 4.324409 9.463641 5.899132 4.760177 4.289669 0.000000 3.709031 3.237296 4.475673 2.063411 4.138566 7.345520 5.097851 4.170434 4.905181 4.825101 6.440588 6.226194 6.885481 4.555643 5.550781 1.091327 4.725839 4.912043 5.846461 5.554046 2.172429 5.983962 6.868471 7.959608 4.441004 6.120191 0.000000 3.011752 2.797403 3.615856 2.096248 4.217928 5.739975 3.487803 2.665622 3.299964 3.568051 4.862972 4.941299 5.433302 2.904195 4.197320 1.088202 5.018902 3.558767 4.672045 4.400744 2.161976 6.402813 5.732799 6.513607 2.722456 4.860535 1.778581 0.000000 4.699214 2.981954 3.570722 2.688710 2.084280 8.346551 6.351111 5.108818 7.048935 4.669766 7.176621 5.617825 6.776581 7.303727 7.749309 3.995113 1.091290 8.214191 8.614200 8.827494 4.509210 2.170105 5.603410 7.628315 7.021619 7.819128 4.165852 4.772750 0.000000 4.707143 2.890552 2.606455 3.187581 2.091731 7.450795 5.719664 4.536145 6.725112 3.706562 6.252405 4.310789 5.555392 7.171768 7.497294 4.628690 1.091928 8.294315 8.578381 8.938557 5.072956 2.168190 4.065225 6.277769 6.845214 7.436700 5.140603 5.146710 1.782518 0.000000 5.656842 6.327304 6.750494 5.946076 7.868228 5.814727 4.582828 4.878069 3.385943 6.098690 5.660647 7.052685 6.850674 2.146195 3.879240 4.767041 8.811318 1.084156 3.400519 2.155495 5.017522 10.176295 8.061154 7.733913 2.484745 4.961534 5.072229 3.864391 8.632560 8.822750 0.000000 8.221594 7.871229 7.675242 6.987338 9.290172 4.770857 4.595580 5.501185 3.383956 6.656108 5.135923 7.163683 6.501937 3.875970 2.145427 5.947483 9.640791 3.399796 1.084145 2.155033 5.031312 11.149674 8.215181 7.123530 4.958974 2.480944 6.599890 5.586214 9.297174 9.291363 4.298618 0.000000 7.649493 7.837037 8.057624 7.068088 9.341568 5.998167 5.299092 5.939222 3.859438 7.223582 6.178317 8.018199 7.558080 3.398522 3.399983 5.773184 9.995727 2.152935 2.153368 1.084318 5.342610 11.459933 9.090654 8.330108 4.300983 4.299643 6.138237 5.182759 9.650500 9.880345 2.484101 2.483029 0.000000 5.487812 4.245516 4.761091 2.671164 4.974102 6.803372 4.875106 4.230583 4.763656 4.824892 6.002039 5.960211 6.443167 5.080188 4.885261 2.158793 4.882901 5.479325 5.303946 5.585851 1.093109 6.267410 6.610598 7.413234 5.388305 5.055229 2.509847 3.071804 4.124963 4.917768 6.050620 5.760837 6.220948 0.000000 5.448995 4.738166 5.267029 3.363171 5.867958 6.192634 4.333286 4.015388 3.727879 5.005190 5.586519 6.168634 6.387049 3.805066 3.757243 2.133427 6.142435 3.892749 3.850145 3.916160 1.094099 7.582435 7.021634 7.383242 4.303249 4.223170 2.516625 2.491183 5.537877 6.161251 4.445328 4.373500 4.480571 1.774766 0.000000 5.022816 3.892903 3.932686 2.673269 5.009797 5.027328 3.148289 2.741997 3.096729 3.541967 4.258045 4.577141 4.843684 3.684235 3.289101 2.152238 5.135289 4.329025 4.002571 4.469924 1.091544 6.636435 5.393233 5.817068 4.092213 3.443129 3.074808 2.502381 4.708730 4.890794 5.100001 4.597514 5.311991 1.779662 1.772548 0.000000 5.341852 4.210970 4.900536 4.654712 2.652148 10.191958 8.224818 6.898663 9.029586 6.237566 8.966228 7.037230 8.347412 9.100565 9.921426 5.964890 2.155735 10.059770 10.807714 10.872535 6.810468 1.092791 6.741075 9.110352 8.583157 10.062685 5.923715 6.557123 2.511241 3.075120 10.316227 11.581368 11.692708 6.512472 7.786256 7.063447 0.000000 6.316265 4.789115 4.960908 5.047605 3.356346 9.954272 8.204211 6.979000 9.140733 6.173593 8.756729 6.721701 7.996078 9.475278 9.889252 6.442885 2.133650 10.510634 10.886514 11.174512 6.957990 1.094042 6.297594 8.637598 9.089493 9.837846 6.611918 7.114156 2.505054 2.507914 10.933617 11.566794 12.049335 6.540090 8.010786 7.015911 1.774093 0.000000 5.355145 4.150311 4.252552 4.959337 2.663172 9.472747 7.748269 6.487158 8.779346 5.555175 8.245806 6.047151 7.391710 8.996366 9.724669 6.405906 2.156001 10.126187 10.777820 10.962490 7.193403 1.092728 5.531485 8.014768 8.442140 9.766492 6.644887 6.834905 3.076471 2.504482 10.477513 11.574524 11.882527 7.037291 8.238627 7.183340 1.779057 1.774736 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8618,-1.1003,2.2699;2.22,-.4535,.479;1.7644,1.1207,.1924;1.6338,-1.2654,-.7624;3.7657,-.3038,.1378;-3.3343,2.7722,-.002;-1.7564,1.0994,.0562;-.4744,.6677,.1281;-2.7256,.0335,.0456;.4676,1.5488,.1427;-2.1442,2.4415,.0244;.247,2.9556,.0927;-1.0358,3.3795,.0338;-2.6719,-.9323,1.048;-3.657,-.0499,-.9866;.4872,-2.1874,-.72;4.2615,.0886,-1.1944;-3.5644,-2.0014,1.0123;-4.5487,-1.1197,-1.0104;-4.5034,-2.0966,-.0149;-.3104,-1.9982,-1.9872;5.752,.291,-1.073;1.0917,3.6331,.1059;-1.295,4.4301,.0032;-1.9367,-.8469,1.8388;-3.6775,.7059,-1.7612;.9056,-3.1922,-.6398;-.1081,-1.9724,.1652;4.0107,-.713,-1.8912;3.7484,1.0048,-1.494;-3.5258,-2.7565,1.7893;-5.2737,-1.1926,-1.8131;-5.1976,-2.9291,-.0399;.2961,-2.2158,-2.8702;-1.1647,-2.6816,-1.9764;-.6877,-.9763,-2.056;6.2447,-.6284,-.7472;6.1552,.572,-2.0504;5.9806,1.0881,-.3614; 0.4037061 0.1646774 0.1400791 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= 1027 RedAO= T EigKep= 1.17D-06 NBF= 1027 NBsUse= 1025 1.00D-06 EigRej= 9.00D-07 NBFU= 1025 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= 1125 1125 1125 1125 1125 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.10643211877 -1694.20386508593 -0.097432967161 -1694.20161683100 0.002248254925 -1694.20604462283 -0.004427791821 -1694.20608624102 -0.000041618190 -1694.20609714132 -0.000010900309 -1694.20609934285 -0.000002201524 -1694.20609951473 -0.000000171885 -1694.20609953861 -0.000000023878 -1694.20609953912 -0.000000000506 -1694.20609953934 -0.000000000226 -1694.20609953906 0.000000000288 -1694.20609954 12 1.688710546215e+03 -8.414906608862e+03 2.817996104657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT26938.100S 2024-02-14T19:38:50.000 -88.81458 -77.20165 -19.18492 -19.16369 -19.16276 -19.10284 -14.41658 -14.36966 -10.29335 -10.29273 -10.23230 -10.22884 -10.22588 -10.21428 -10.20755 -10.18394 -10.18369 -10.18088 -10.18076 -10.17968 -10.16159 -10.15863 -7.90207 -6.67736 -5.86567 -5.85929 -5.85908 -4.84049 -4.83977 -4.83768 -1.11657 -1.07959 -1.06109 -1.04009 -1.02281 -0.89190 -0.84959 -0.82933 -0.78888 -0.76390 -0.75864 -0.75663 -0.73071 -0.69384 -0.67788 -0.64543 -0.63247 -0.62123 -0.61948 -0.60300 -0.56490 -0.55556 -0.53250 -0.52385 -0.50013 -0.49414 -0.49013 -0.48179 -0.48019 -0.46871 -0.45369 -0.44572 -0.44349 -0.43983 -0.43192 -0.42582 -0.42420 -0.41923 -0.39883 -0.39306 -0.38778 -0.38340 -0.37932 -0.37577 -0.36971 -0.36556 -0.35812 -0.35323 -0.34796 -0.33697 -0.32958 -0.32292 -0.31363 -0.28177 -0.27167 -0.26516 -0.25893 -0.25678 -0.23932 -0.08025 -0.02760 -0.02258 -0.00961 -0.00195 0.00865 0.01033 0.01563 0.02253 0.02435 0.02849 0.03175 0.03518 0.03762 0.03928 0.04301 0.04781 0.05113 0.05619 0.05678 0.06163 0.06367 0.06481 0.07012 0.07389 0.07798 0.08198 0.08462 0.08902 0.09041 0.09184 0.09544 0.09971 0.10177 0.10404 0.10897 0.11167 0.11569 0.11873 0.12353 0.12446 0.12776 0.13036 0.13442 0.13652 0.14021 0.14170 0.14467 0.14853 0.15136 0.15638 0.15843 0.15934 0.16564 0.16884 0.17057 0.17172 0.17307 0.17573 0.17938 0.18479 0.18768 0.18968 0.19209 0.19416 0.19748 0.19804 0.19905 0.20200 0.20341 0.20566 0.20794 0.21060 0.21449 0.21613 0.21916 0.22088 0.22552 0.22700 0.22961 0.23403 0.23561 0.24093 0.24164 0.24291 0.24715 0.24734 0.25138 0.25379 0.25662 0.25859 0.26339 0.26694 0.27162 0.27648 0.27754 0.28165 0.28661 0.29031 0.29360 0.29631 0.29822 0.30082 0.30445 0.30568 0.31080 0.31175 0.31611 0.32079 0.32323 0.32407 0.32819 0.33145 0.33587 0.33806 0.34111 0.34410 0.34718 0.34923 0.35329 0.35443 0.36144 0.36278 0.36765 0.36987 0.37345 0.37906 0.38044 0.38478 0.38691 0.38810 0.39411 0.39935 0.40457 0.40623 0.40846 0.41043 0.41596 0.42195 0.43171 0.43574 0.44028 0.44262 0.44486 0.44823 0.45358 0.45742 0.46130 0.46946 0.47096 0.47701 0.47886 0.48620 0.48919 0.49270 0.49734 0.49955 0.50117 0.51138 0.51459 0.51786 0.52134 0.52699 0.53187 0.53309 0.53606 0.54197 0.54500 0.54866 0.55302 0.55748 0.55961 0.56138 0.56590 0.56808 0.57098 0.57504 0.57650 0.58079 0.58239 0.58392 0.58997 0.59259 0.59628 0.59869 0.59910 0.60323 0.61093 0.61195 0.61923 0.62107 0.62747 0.62869 0.63374 0.63792 0.64089 0.64613 0.64865 0.65464 0.66316 0.66622 0.67128 0.67583 0.67873 0.68465 0.69623 0.69762 0.70356 0.70409 0.70721 0.71516 0.71743 0.72370 0.72588 0.72751 0.73005 0.73527 0.74363 0.74395 0.74945 0.75615 0.76052 0.76424 0.76973 0.77375 0.77673 0.78324 0.78537 0.79377 0.79955 0.80933 0.81373 0.81712 0.82016 0.82153 0.83043 0.83544 0.83683 0.84880 0.85113 0.85498 0.85613 0.86727 0.87581 0.87950 0.88860 0.89093 0.89673 0.90014 0.90618 0.91226 0.91273 0.92144 0.92886 0.93433 0.93790 0.94276 0.95337 0.95741 0.96260 0.96740 0.97341 0.97961 0.98445 0.99226 0.99873 1.00069 1.01014 1.01899 1.02176 1.02864 1.03247 1.03324 1.04082 1.04494 1.05020 1.06040 1.06162 1.06863 1.07651 1.07757 1.08029 1.08766 1.09032 1.09590 1.10093 1.10776 1.10892 1.11471 1.11696 1.12376 1.12667 1.13120 1.13609 1.14407 1.14873 1.14951 1.15056 1.15339 1.15620 1.16249 1.16997 1.17021 1.17349 1.17587 1.18701 1.19519 1.19652 1.19852 1.20623 1.20702 1.21602 1.21932 1.21996 1.22244 1.22838 1.23366 1.23538 1.24423 1.25207 1.25298 1.25602 1.25857 1.26272 1.27439 1.27707 1.27980 1.28287 1.28801 1.29239 1.29727 1.30270 1.30422 1.30645 1.31145 1.31784 1.31978 1.32689 1.33089 1.33374 1.33801 1.34061 1.34536 1.35377 1.35500 1.35773 1.36332 1.36501 1.36944 1.37093 1.37452 1.38428 1.38897 1.39547 1.39803 1.40246 1.40452 1.41300 1.41803 1.42179 1.43099 1.43440 1.43712 1.44359 1.44871 1.44958 1.45749 1.46605 1.47203 1.47624 1.48143 1.48499 1.49061 1.49550 1.50321 1.50345 1.51790 1.52090 1.53485 1.53531 1.53683 1.54468 1.55098 1.56170 1.57345 1.57869 1.59012 1.59873 1.59994 1.62488 1.63551 1.63897 1.64413 1.64843 1.65918 1.66473 1.66833 1.67967 1.68071 1.69437 1.69728 1.70760 1.71469 1.72020 1.72944 1.73923 1.74573 1.75908 1.76227 1.76806 1.77017 1.78783 1.78972 1.80129 1.80729 1.81321 1.82361 1.84013 1.84539 1.85632 1.86823 1.86930 1.87972 1.88609 1.89932 1.90777 1.92564 1.93088 1.94484 1.95766 1.96216 1.96716 1.97117 1.97267 1.98690 1.99214 2.00249 2.00525 2.01174 2.01944 2.02687 2.03533 2.04321 2.05054 2.06666 2.08499 2.09542 2.10093 2.10503 2.11160 2.11580 2.12389 2.13186 2.14332 2.15203 2.15581 2.16572 2.17668 2.17947 2.18483 2.19204 2.19337 2.19926 2.21984 2.22326 2.23470 2.24742 2.26030 2.26893 2.27626 2.28857 2.29922 2.30498 2.31060 2.33455 2.35365 2.36389 2.37242 2.37833 2.40079 2.40819 2.41790 2.43624 2.44604 2.45847 2.46448 2.47296 2.48089 2.48441 2.51515 2.52160 2.53951 2.54998 2.56253 2.58179 2.60325 2.61474 2.62388 2.63200 2.65542 2.67512 2.67747 2.68186 2.69578 2.71751 2.73036 2.73806 2.76173 2.76997 2.79776 2.79983 2.80773 2.81066 2.81610 2.81969 2.83633 2.84560 2.84848 2.85153 2.85972 2.87043 2.87467 2.87799 2.88613 2.89222 2.89830 2.90569 2.91344 2.91973 2.93207 2.93685 2.94800 2.95303 2.96181 2.96470 2.96951 2.97836 2.99022 2.99459 3.00030 3.00360 3.00729 3.02737 3.02877 3.04660 3.05775 3.05865 3.06811 3.08997 3.09126 3.10794 3.11362 3.12311 3.13757 3.15355 3.15831 3.17905 3.18203 3.18626 3.20636 3.20968 3.22403 3.22576 3.22822 3.23544 3.23917 3.24840 3.25472 3.26023 3.26702 3.27470 3.28402 3.29108 3.29869 3.30226 3.31425 3.31743 3.32554 3.33273 3.33512 3.34904 3.35846 3.36135 3.37216 3.37913 3.39777 3.40520 3.40858 3.41144 3.41640 3.42506 3.43863 3.44459 3.45595 3.47358 3.48811 3.50838 3.51967 3.53094 3.54240 3.55702 3.56316 3.56668 3.57503 3.58305 3.58773 3.58951 3.59981 3.62055 3.63070 3.63912 3.64504 3.65290 3.65382 3.66372 3.67465 3.68422 3.68681 3.69532 3.70023 3.70620 3.72762 3.73915 3.74281 3.76368 3.77574 3.78170 3.79862 3.80715 3.81388 3.82670 3.83328 3.84876 3.86242 3.86422 3.87802 3.88945 3.89417 3.90563 3.91852 3.93652 3.94922 3.96195 3.99390 3.99970 4.05654 4.05928 4.07354 4.09243 4.10262 4.11295 4.11791 4.13319 4.14570 4.15196 4.15823 4.17219 4.18284 4.19989 4.20326 4.21424 4.22528 4.23295 4.23953 4.24155 4.25499 4.27736 4.28477 4.29322 4.30811 4.30961 4.31752 4.32235 4.32819 4.33216 4.33607 4.35037 4.35632 4.35765 4.36289 4.37105 4.37771 4.38172 4.38810 4.39479 4.41641 4.41780 4.42623 4.43539 4.44441 4.45464 4.45849 4.46932 4.47347 4.48353 4.50242 4.50982 4.52084 4.54013 4.54949 4.55701 4.56100 4.56781 4.57705 4.59198 4.60364 4.60912 4.61989 4.62937 4.63653 4.66533 4.67448 4.68108 4.68562 4.68999 4.70171 4.71996 4.72326 4.73592 4.74985 4.76267 4.77418 4.79107 4.80902 4.82161 4.84495 4.84822 4.85898 4.86715 4.89848 4.92661 4.94907 4.98450 5.03056 5.05671 5.11222 5.11699 5.12959 5.14067 5.14896 5.15311 5.19079 5.20270 5.21467 5.23738 5.24497 5.27612 5.28749 5.31662 5.32898 5.33413 5.36099 5.36523 5.38222 5.39651 5.40652 5.42714 5.43729 5.46325 5.48214 5.49355 5.52648 5.55309 5.56504 5.57470 5.58328 5.59338 5.59656 5.60980 5.65851 5.67545 5.69006 5.71278 5.74913 5.75097 5.76889 5.79595 5.80503 5.82759 5.84941 5.85434 5.87175 5.89095 5.90580 5.92220 5.92632 5.94975 5.95921 5.97193 5.98593 6.03000 6.07322 6.10758 6.16432 6.24638 6.27077 6.28046 6.33699 6.34248 6.39216 6.54486 6.65431 6.71996 6.83654 6.89682 7.07220 7.08136 7.09806 7.10884 7.14371 7.16314 7.16390 7.17888 7.20662 7.20886 7.21640 7.23402 7.24973 7.29592 7.30621 7.32997 7.33934 7.35704 7.37961 7.38693 7.40130 7.40615 7.42512 7.43166 7.44638 7.44725 7.46406 7.46568 7.47822 7.48647 7.53652 7.56129 7.59948 7.61986 7.64859 7.65743 7.71825 7.72366 7.75188 7.76222 7.86380 7.87465 7.88958 7.89980 7.90614 7.92620 7.95373 7.95850 7.96937 7.98131 7.98609 7.98779 8.04159 8.10580 8.19167 8.19877 8.21126 8.23213 8.24706 8.27082 8.28010 8.28896 8.29524 8.30745 8.38158 8.41189 8.43125 8.45750 8.47021 8.50031 8.59089 8.72695 9.38537 10.22825 10.48791 10.54325 10.57378 10.83575 10.85608 10.97666 11.11162 11.50189 12.01089 14.23509 14.27863 14.33805 14.38015 14.40806 14.41015 14.42252 14.43025 14.44927 14.46947 14.48129 14.48368 14.52341 14.55149 14.66763 14.73589 14.79658 14.83745 14.84163 14.88864 14.92220 15.05915 15.10116 17.49857 17.56716 17.84087 23.98417 24.22354 24.25476 24.44799 24.51382 24.52842 24.96661 24.98250 25.14566 25.22273 25.39323 25.40958 25.70195 25.81063 36.10059 36.32514 50.17805 50.20456 50.23828 50.44847 164.36202 189.41805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.803785 1.106321 -0.570921 -0.518141 -0.448092 -0.883380 -0.552772 -0.383621 0.692207 0.933088 0.771627 -0.336489 0.055420 -0.222088 -0.056286 0.187270 0.141877 -0.323610 -0.258767 -0.305201 -0.590865 -0.537065 0.175163 0.167389 0.183156 0.154245 0.158109 0.225517 0.189841 0.201578 0.155105 0.154996 0.154144 0.155297 0.161508 0.184726 0.160520 0.161820 0.160161 -0.00000 2.7219 -0.6277 -5.6976 6.3455 -148.6564 -132.3875 -145.7280 27.4398 -11.4324 2.2305 -6.3991 9.8698 -3.4707 27.4398 -11.4324 2.2305 130.4631 18.2017 -30.2180 39.1249 -78.4176 -84.7161 -8.3262 2.6662 -6.7969 12.7061 -7036.2578 -2268.0161 -1154.7466 462.9853 -98.8876 171.8032 16.9927 -63.3200 8.2282 -1719.0430 -1346.3276 -612.1608 6.4417 -36.1363 18.2711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-02-14T00:00:00.000 0 Single Point Pyridaphenthion CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.2060995 RMSD=4.487e-09 Dipole=1.8303001,0.7476153,-1.5243328 Quadrupole=-3.1543143,1.1812527,1.9730616,18.8732388,0.5104701,12.9876262 PG=C01 [X(C14H17N2O4P1S1)] 0 1.0900398391 -2.1734968863 2.0969745132 0 1.9876685316 -0.798400809 1.0687840801 0 1.4742555972 0.7555381297 1.3680758154 0 1.9956238552 -0.9110485251 -0.5222719813 0 3.5207058374 -0.6024229491 1.4421900137 0 -3.3727346569 2.6165594888 0.0245427881 0 -1.7273736944 1.0124845494 -0.0805612374 0 -0.5149345355 0.5193276627 0.2685955215 0 -2.4865712104 0.1318202475 -0.9312846201 0 0.2405348999 1.2361349283 1.0297744904 0 -2.24136047 2.2394850741 0.3472701251 0 -0.1203312568 2.5186779491 1.5347293853 0 -1.3372960913 2.9989323742 1.1923821274 0 -2.6788440438 -1.1881363983 -0.529784964 0 -2.963823892 0.5892043305 -2.1572267581 0 1.0355293501 -1.6778644381 -1.3326851801 0 4.4113993532 0.3280695644 0.7241726411 0 -3.3576190021 -2.0646737019 -1.3734026841 0 -3.6460406315 -0.293555314 -2.9912042279 0 -3.842287231 -1.6196154344 -2.6033498809 0 0.732804548 -0.8790275929 -2.5767515381 0 5.719664113 0.3612022879 1.4755737916 0 0.5710973218 3.0616470252 2.1670537348 0 -1.6965214995 3.9593532081 1.5394104328 0 -2.2958723773 -1.5207824959 0.4271961439 0 -2.7969724169 1.616258295 -2.4553606207 0 1.5182420701 -2.6301427245 -1.5588470829 0 0.1388371174 -1.8585630022 -0.7432152231 0 4.5312221097 -0.0463346253 -0.2938536633 0 3.9314333787 1.3084825893 0.6971530409 0 -3.5087044402 -3.0933413869 -1.066140786 0 -4.0169462879 0.0550189005 -3.9484379331 0 -4.3711544709 -2.303568217 -3.2577601613 0 1.6393971604 -0.7022686359 -3.1613302837 0 0.0245009202 -1.4375977997 -3.1959097128 0 0.2817490109 0.0807459971 -2.3181962369 0 6.1716850594 -0.6329475571 1.5147636967 0 6.410474259 1.0353678818 0.9605885471 0 5.5745847045 0.7261194625 2.4953007077