Gaussian 16 GINC-DEPAZ15 APULGAR Optimization Dimethoate CONF50 water EM64L-G16RevC.01 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 60 60 360 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO3PS2)] C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2647,.2316,-1.7216;-3.0265,.645,.1249;-1.0946,.3799,.2166;-.5682,-.8749,1.0861;-.2064,1.4746,1.008;2.0899,-1.9397,-.8733;2.4669,-.3915,.754;1.5491,.3624,-1.3612;2.0538,-.7672,-.4722;-.9261,-2.2319,.7152;-.3161,2.8805,.6626;2.776,-1.3887,1.7697;2.0179,.267,-2.3434;1.7613,1.3537,-.9576;2.2003,.5326,1.0704;-.4058,-2.5173,-.2016;-2.008,-2.3258,.5913;-.5909,-2.8582,1.5412;.3942,3.3957,1.3082;-1.3295,3.2405,.8545;-.0505,3.0418,-.3858;3.4845,-2.1171,1.3715;1.8716,-1.9186,2.0901;3.2228,-.8901,2.6299; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6495101/Gau-514190.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6495101/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insecticide #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dimethoate CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1137 1.8539 1.9522 1.6148 1.6167 1.4516 1.4518 1.2398 1.3474 1.4566 1.0125 1.5234 1.0926 1.0912 1.0921 1.093 1.0894 1.0894 1.0925 1.0935 1.0914 1.096 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 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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.5888 110.7944 108.1331 106.2989 116.9665 118.3432 94.789 120.5596 119.851 120.5834 117.2611 117.5733 112.6594 103.8161 109.0408 108.5272 113.1659 109.1725 123.3114 121.4737 115.2085 109.9558 110.6891 105.5323 110.7343 109.8589 109.9448 105.5287 110.3302 110.6439 110.1771 109.8853 110.1835 109.8912 111.0844 108.9081 108.6435 109.0985 109.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 168.1999 -62.3964 38.398 61.5674 178.7778 -64.9492 -63.7987 62.0583 -172.6907 71.784 -53.5252 -177.7355 70.7265 -51.9394 -170.8478 -178.3474 62.6582 -59.5357 -10.4482 170.4564 -165.8703 15.0344 52.5544 -67.701 172.0091 -152.0977 87.6469 -32.643 67.4143 -113.4721 -46.9686 132.145 -168.3102 10.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 570 372 1176.2771280574 24 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= 360 RedAO= T EigKep= 1.60D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00251 0.00534 0.00659 0.00828 0.01513 0.02264 0.02655 0.03275 0.03733 0.05139 0.06705 0.07306 0.07434 0.07800 0.10081 0.10099 0.10641 0.10694 0.11784 0.11929 0.12999 0.14271 0.15281 0.15560 0.15760 0.15943 0.15985 0.16004 0.16013 0.16025 0.16139 0.16691 0.17516 0.20693 0.21324 0.22610 0.23469 0.23899 0.24809 0.25420 0.25881 0.26224 0.28223 0.31356 0.34297 0.34425 0.34487 0.34521 0.34602 0.34673 0.34730 0.34823 0.34873 0.34931 0.35395 0.37563 0.38089 0.38451 0.40347 0.45501 0.46788 0.48424 0.57292 0.73525 0.87850 -2.73831068e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.01215 3.50408 3.68450 3.04251 3.04705 2.74541 2.74835 2.34392 2.53481 2.75545 1.91214 2.86888 2.06075 2.05746 2.06192 2.06237 2.05467 2.05497 2.06103 2.06305 2.06084 2.06641 2.05673 1.78048 1.92606 1.88744 1.85393 2.04390 2.06744 1.66027 2.12632 2.11238 2.11985 2.04439 2.05232 1.96829 1.81169 1.90167 1.89791 1.97024 1.90672 2.14971 2.11871 2.01470 1.92096 1.92696 1.84071 1.93082 1.92054 1.92197 1.83960 1.92095 1.92873 1.92596 1.91965 1.92726 1.92685 1.93586 1.89303 1.89793 1.90280 1.90704 2.92600 -1.10098 0.66430 1.19959 -3.03257 -1.00250 -1.13865 1.04956 -3.03999 1.26343 -0.91353 -3.08957 1.15685 -0.97968 -3.05541 -3.05472 1.15176 -0.98146 -0.17622 2.97786 -2.92445 0.22963 1.05407 -1.05094 3.13786 -2.48259 1.69559 -0.39880 1.26317 -1.89066 -0.73632 2.39303 -2.85523 0.27412 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 -0.00001 0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00008 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00002 -0.00003 -0.00006 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00000 0.00005 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00000 -0.00008 0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00008 0.00002 0.00005 0.00003 -0.00000 -0.00002 0.00019 0.00011 0.00013 -0.00112 -0.00114 -0.00111 -0.00040 -0.00050 -0.00044 0.00036 0.00034 0.00030 -0.00079 -0.00081 -0.00085 0.00093 0.00091 0.00093 0.00002 0.00010 0.00034 0.00043 -0.00212 -0.00212 -0.00214 -0.00246 -0.00246 -0.00248 -0.00051 -0.00059 -0.00047 -0.00056 -0.00052 -0.00061 -0.00010 -0.00000 -0.00000 0.00001 0.00005 0.00002 -0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00003 0.00007 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00009 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00007 -0.00002 -0.00006 -0.00002 0.00001 0.00002 -0.00026 -0.00022 -0.00024 0.00119 0.00120 0.00116 0.00031 0.00039 0.00033 -0.00033 -0.00034 -0.00028 0.00000 0.00001 0.00004 -0.00058 -0.00057 -0.00059 0.00015 0.00004 -0.00035 -0.00046 0.00189 0.00188 0.00191 0.00240 0.00239 0.00242 0.00055 0.00066 0.00053 0.00064 0.00056 0.00067 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00007 -0.00010 -0.00011 0.00007 0.00006 0.00005 -0.00009 -0.00012 -0.00011 0.00003 -0.00000 0.00002 -0.00079 -0.00080 -0.00081 0.00035 0.00034 0.00034 0.00016 0.00014 -0.00001 -0.00003 -0.00023 -0.00024 -0.00023 -0.00006 -0.00007 -0.00006 0.00004 0.00007 0.00006 0.00008 0.00004 0.00006 4.01214 3.50407 3.68453 3.04250 3.04706 2.74540 2.74835 2.34392 2.53479 2.75542 1.91214 2.86890 2.06076 2.05746 2.06193 2.06237 2.05467 2.05498 2.06103 2.06305 2.06084 2.06642 2.05673 1.78046 1.92605 1.88744 1.85395 2.04388 2.06747 1.66025 2.12633 2.11238 2.11984 2.04442 2.05237 1.96830 1.81168 1.90164 1.89790 1.97026 1.90673 2.14969 2.11873 2.01469 1.92100 1.92692 1.84070 1.93082 1.92051 1.92200 1.83959 1.92095 1.92873 1.92597 1.91965 1.92726 1.92685 1.93586 1.89302 1.89794 1.90281 1.90704 2.92593 -1.10108 0.66419 1.19966 -3.03251 -1.00245 -1.13874 1.04944 -3.04010 1.26346 -0.91353 -3.08955 1.15606 -0.98048 -3.05622 -3.05437 1.15211 -0.98112 -0.17605 2.97800 -2.92446 0.22959 1.05384 -1.05118 3.13763 -2.48265 1.69552 -0.39886 1.26321 -1.89059 -0.73626 2.39311 -2.85520 0.27418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001775 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.075295e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1231 1.8543 1.9498 1.61 1.6124 1.4528 1.4544 1.2403 1.3414 1.4581 1.0119 1.5181 1.0905 1.0888 1.0911 1.0914 1.0873 1.0874 1.0906 1.0917 1.0905 1.0935 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 102.0142 110.3549 108.1426 106.2223 117.1067 118.4558 95.1264 121.8291 121.0306 121.4583 117.1348 117.5895 112.7746 103.8021 108.9575 108.7425 112.8862 109.247 123.1693 121.3931 115.4337 110.0626 110.4065 105.4651 110.6279 110.0388 110.1206 105.4014 110.0625 110.5079 110.3493 109.9878 110.4238 110.4005 110.9166 108.4626 108.7435 109.0225 109.2655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 167.6475 -63.0815 38.0618 68.7314 -173.7533 -57.4391 -65.2397 60.1352 -174.1785 72.3893 -52.3413 -177.0194 66.2828 -56.1314 -175.0619 -175.0224 65.9913 -56.2337 -10.0964 170.6187 -167.5584 13.1568 60.3939 -60.2142 179.7863 -142.242 97.1499 -22.8496 72.3743 -108.3269 -42.1881 137.1106 -163.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0293086827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.347901 0.000000 2.113691 1.952168 0.000000 3.033136 3.045924 1.614823 0.000000 2.999896 3.069408 1.616678 2.378488 0.000000 3.313382 5.818524 4.087749 3.469627 4.524339 0.000000 3.738865 5.625681 3.683549 3.091237 3.270073 2.277569 0.000000 1.853930 4.819227 3.078822 3.464521 3.151443 2.414580 2.425851 0.000000 2.816748 5.306634 3.420911 3.051956 3.510650 1.239796 1.347374 1.523433 0.000000 3.527682 3.610683 2.664298 1.451616 3.787094 3.421248 3.860233 4.143486 3.526346 0.000000 3.564264 3.554276 2.656698 3.787597 1.451836 5.601977 4.296443 3.730338 4.495478 5.148944 0.000000 4.905182 6.364794 4.530080 3.451758 4.203956 2.785636 1.456551 3.791291 2.435977 3.940628 5.386335 0.000000 2.366039 5.628665 4.031671 4.444461 4.199703 2.652562 3.198344 1.092552 2.138288 4.926139 4.616700 4.498203 0.000000 2.438769 4.959557 3.237802 3.817041 2.783834 3.310878 2.544292 1.091153 2.195300 4.783004 3.044910 3.998596 1.779695 0.000000 3.736584 5.312795 3.407117 3.105715 2.585171 3.146806 1.012498 2.522953 2.022453 4.188426 3.465659 2.124140 3.428953 2.231501 0.000000 3.144328 4.120067 3.007144 2.093295 4.175879 2.648273 3.699303 3.668641 3.030802 1.092068 5.467245 3.909421 4.267790 4.500282 4.208478 0.000000 3.863823 3.174989 2.880142 2.103079 4.226382 4.368871 4.877804 4.867411 4.478670 1.093003 5.474739 5.015304 5.616333 5.490484 5.109721 1.797900 0.000000 4.505493 4.495634 3.534600 2.034959 4.382389 3.722915 4.006817 4.834839 3.926898 1.089449 5.812050 3.680699 5.626989 5.432961 4.416984 1.785452 1.787158 0.000000 4.430106 4.546157 3.535991 4.383321 2.035042 6.008428 4.352738 4.202435 4.822192 5.810760 1.089369 5.364379 5.075400 3.342538 3.393498 6.154902 6.246562 6.335282 0.000000 4.101644 3.185642 2.940240 4.191638 2.098433 6.442989 5.254958 4.634537 5.409986 5.489023 1.092469 6.254799 5.502101 4.049250 4.454067 5.926236 5.613615 6.181515 1.789189 0.000000 3.118895 3.855084 2.922095 4.216008 2.103058 5.443747 4.407284 3.269454 4.352419 5.458071 1.093453 5.680185 3.976190 2.541483 3.671835 5.573432 5.796280 6.230154 1.786810 1.792608 0.000000 5.398168 7.181674 5.341982 4.248334 5.162826 2.648645 2.096264 4.166628 2.695984 4.460627 6.318431 1.091368 4.651368 4.521130 2.959862 4.215342 5.551541 4.145691 6.320195 7.221201 6.496012 0.000000 4.869970 5.867359 4.194214 2.837220 4.123422 2.971500 2.114563 4.149456 2.815000 3.133046 5.463941 1.096015 4.945114 4.473085 2.675073 3.285900 4.178968 2.692266 5.570951 6.195973 5.867670 1.776824 0.000000 5.688308 6.905442 5.106524 4.093256 4.470035 3.828554 2.082991 4.505387 3.317346 4.762358 5.532690 1.090081 5.246395 4.476696 2.345563 4.881808 5.794667 4.427526 5.302392 6.398209 5.938699 1.777041 1.781798 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4076,-.4852,-1.7124;3.0018,.767,-.0064;1.1498,.1711,.1547;.0931,1.2237,.7737;.8101,-1.0007,1.2154;-2.6921,.5604,-1.1861;-2.4021,-.6009,.7516;-1.1728,-1.3161,-1.2136;-2.1553,-.359,-.5507;-.173,2.4833,.103;1.5419,-2.2537,1.1669;-3.1552,.3542,1.553;-1.6011,-1.6522,-2.1609;-.9388,-2.1858,-.5975;-1.7656,-1.2209,1.2369;-.7337,2.3045,-.8169;.7595,3.0125,-.1089;-.7789,3.0621,.7992;1.1106,-2.8739,1.9518;2.6027,-2.0815,1.3628;1.4115,-2.7389,.1957;-4.0983,.5921,1.0582;-2.5899,1.2825,1.6945;-3.365,-.0893,2.5264; 0.9365640 0.4748760 0.4565307 -88.87423 -88.82191 -77.20100 -19.17297 -19.17059 -19.10741 -14.34865 -10.29058 -10.22769 -10.22531 -10.22121 -10.19573 -7.96059 -7.90970 -6.68350 -5.92435 -5.92065 -5.91449 -5.87409 -5.86652 -5.86610 -4.84555 -4.84536 -4.84347 -1.09345 -1.05355 -1.04965 -0.93417 -0.81837 -0.77037 -0.72509 -0.71465 -0.69542 -0.66748 -0.59226 -0.57474 -0.52701 -0.52229 -0.50027 -0.49515 -0.47903 -0.46860 -0.45700 -0.44734 -0.44425 -0.43179 -0.42906 -0.40472 -0.39403 -0.38361 -0.37084 -0.36743 -0.34746 -0.32703 -0.31459 -0.29239 -0.28132 -0.27105 -0.26107 -0.25368 -0.02879 -0.02255 -0.00098 0.00646 0.00794 0.01732 0.01891 0.02292 0.03655 0.03921 0.04405 0.04952 0.05660 0.06361 0.06688 0.06984 0.07250 0.07852 0.08266 0.08636 0.08822 0.09328 0.09685 0.10366 0.11136 0.11334 0.11568 0.11832 0.12131 0.13405 0.14087 0.14275 0.15013 0.15497 0.15752 0.16307 0.16992 0.17235 0.17752 0.18318 0.19095 0.19255 0.19874 0.21009 0.21161 0.21425 0.21680 0.22295 0.22834 0.23204 0.23682 0.25021 0.26001 0.26434 0.26637 0.27073 0.28099 0.28304 0.28961 0.29781 0.30000 0.30430 0.31549 0.31977 0.32684 0.33202 0.33793 0.34091 0.34193 0.35066 0.35703 0.35796 0.36885 0.37894 0.38972 0.40340 0.40571 0.42265 0.42782 0.43226 0.44707 0.44923 0.47619 0.48490 0.48992 0.50065 0.51848 0.53409 0.55607 0.56540 0.57020 0.58469 0.58741 0.60153 0.61199 0.63042 0.63240 0.64502 0.65756 0.66105 0.66938 0.68040 0.69281 0.70364 0.70515 0.71983 0.72370 0.73032 0.73576 0.74610 0.75217 0.76453 0.78908 0.80009 0.81155 0.82416 0.84384 0.85036 0.86159 0.87739 0.89074 0.89621 0.91670 0.92480 0.93645 0.95410 0.95800 0.98016 0.99313 1.03628 1.03919 1.05957 1.06918 1.08413 1.08980 1.10190 1.12378 1.15487 1.16873 1.17307 1.18091 1.20957 1.22910 1.24690 1.25490 1.28427 1.28854 1.30664 1.33120 1.34415 1.39932 1.41059 1.42328 1.44649 1.46739 1.47469 1.50674 1.52652 1.54258 1.54417 1.56077 1.57353 1.58447 1.59030 1.59872 1.60762 1.61409 1.63483 1.65223 1.65696 1.66639 1.67546 1.68063 1.70680 1.71243 1.71680 1.71924 1.73499 1.74802 1.75886 1.76668 1.77579 1.80569 1.81575 1.83636 1.84626 1.86034 1.88984 1.90898 1.92398 1.95915 1.96657 1.99889 2.01235 2.02061 2.04201 2.07314 2.11775 2.14772 2.15564 2.16699 2.17539 2.19259 2.21515 2.23558 2.29318 2.39279 2.42795 2.44375 2.45024 2.45981 2.48210 2.49430 2.50614 2.50895 2.52004 2.54043 2.56408 2.57606 2.58663 2.60862 2.61353 2.63342 2.64238 2.66107 2.71834 2.75491 2.78335 2.79649 2.81495 2.84550 2.86443 2.87694 2.89752 2.92466 2.93513 2.94697 2.97961 2.98398 3.00475 3.01799 3.04001 3.06983 3.07194 3.10761 3.15109 3.23601 3.29159 3.33469 3.36611 3.40116 3.54330 3.61225 3.76577 3.78171 3.79124 3.79483 3.80807 3.81747 3.82531 3.89529 3.99518 4.00569 4.02208 4.13484 4.83630 4.93660 5.04348 5.06758 5.08435 5.09972 5.15514 5.21598 5.43541 5.49021 5.77761 7.13954 7.91439 7.96320 13.90301 13.95970 14.00386 17.33949 17.34259 17.35564 17.42740 17.46260 17.50495 23.82953 23.85167 23.91024 23.93140 23.93883 35.58695 49.88266 49.89996 50.01324 163.26236 189.10341 189.15639 1-A. -2.4505 -5.3895 3.8901 7.0841 -111.9574 -78.5296 -96.8162 -0.6758 -8.3695 0.3378 -16.1896 17.2381 -1.0485 -0.6758 -8.3695 0.3378 -30.4653 -9.5057 19.3923 -3.3279 -28.6955 41.9509 -13.3086 -17.5622 12.7758 -18.2857 -2371.9567 -786.6926 -738.7392 -19.6798 -89.9799 -39.7672 -20.1734 -19.7361 -1.2979 -520.8597 -497.1717 -253.3656 13.3723 12.0415 8.9205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; 0.000000 3.345003 0.000000 2.123137 1.949756 0.000000 3.037880 3.042113 1.610029 0.000000 3.003399 3.065526 1.612431 2.378247 0.000000 3.354715 6.021009 4.311868 3.794180 4.748404 0.000000 3.687875 5.628196 3.692763 3.053296 3.393014 2.271180 0.000000 1.854279 4.823604 3.095969 3.490062 3.166032 2.409356 2.419327 0.000000 2.814708 5.394889 3.532682 3.193470 3.662306 1.240348 1.341364 1.518146 0.000000 3.568414 3.613879 2.677693 1.452810 3.794588 3.772437 3.751195 4.201850 3.644554 0.000000 3.592408 3.565532 2.670740 3.794230 1.454366 5.776828 4.456513 3.753737 4.633907 5.168965 0.000000 4.868212 6.432445 4.604261 3.495508 4.412644 2.795687 1.458121 3.791823 2.442708 3.847475 5.619367 0.000000 2.364818 5.615114 4.042430 4.504322 4.177354 2.624999 3.216054 1.090502 2.134916 5.055493 4.567206 4.516727 0.000000 2.436281 4.910053 3.176963 3.734669 2.707106 3.295557 2.544135 1.088759 2.185358 4.739934 3.017950 4.001676 1.776895 0.000000 3.659943 5.230519 3.311388 2.899428 2.624077 3.142052 1.011862 2.512469 2.015239 3.940427 3.607535 2.125232 3.446003 2.237950 0.000000 3.158204 4.058776 2.992659 2.094946 4.188799 3.006866 3.608458 3.749600 3.151558 1.091123 5.490904 3.810235 4.437368 4.498694 4.008706 0.000000 3.974869 3.210071 2.924637 2.099382 4.239229 4.727606 4.789301 4.971291 4.618927 1.091359 5.508753 4.924446 5.792680 5.491215 4.885735 1.794617 0.000000 4.508504 4.531615 3.541650 2.033532 4.373659 4.032603 3.822507 4.833720 3.984602 1.087283 5.811791 3.505181 5.702693 5.324085 4.088645 1.784870 1.785955 0.000000 4.420171 4.571397 3.538604 4.378213 2.034152 6.136278 4.511599 4.172055 4.921921 5.812664 1.087446 5.615716 4.965245 3.254592 3.558136 6.164421 6.260621 6.312516 0.000000 4.175479 3.239453 2.980061 4.201878 2.095941 6.650466 5.397313 4.683258 5.561179 5.516302 1.090648 6.473253 5.484856 4.043944 4.557148 5.952989 5.656339 6.193074 1.787990 0.000000 3.140414 3.814598 2.915908 4.220455 2.102269 5.579215 4.585180 3.315352 4.485528 5.481690 1.091720 5.903302 3.932110 2.591314 3.863213 5.600772 5.839623 6.231430 1.784936 1.792308 0.000000 5.461651 7.360764 5.515538 4.456690 5.374887 2.765831 2.103330 4.211515 2.764295 4.627054 6.513379 1.090547 4.718278 4.519338 2.936021 4.397164 5.712560 4.256558 6.482697 7.421443 6.687014 0.000000 4.816023 6.047961 4.380676 3.022768 4.510568 2.885325 2.111946 4.125513 2.772440 3.037217 5.860849 1.093496 4.900976 4.495484 2.728503 3.069303 4.090642 2.526963 6.012614 6.596932 6.195309 1.775221 0.000000 5.575037 6.786593 5.001061 3.887606 4.521202 3.845629 2.077457 4.487216 3.316858 4.430416 5.662684 1.088376 5.279118 4.460838 2.307170 4.611184 5.450140 3.982329 5.485257 6.482777 6.098325 1.774145 1.779229 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3381,-.7265,-1.5958;3.0035,.7913,-.2613;1.1839,.2014,.1163;.1475,1.3132,.6474;.9453,-.8161,1.3442;-2.8918,.1268,-1.2892;-2.3852,-.3779,.8664;-1.1814,-1.523,-.8922;-2.2279,-.5121,-.4589;-.1846,2.4888,-.139;1.703,-2.053,1.451;-3.2014,.6901,1.4315;-1.5794,-2.1046,-1.7244;-.8876,-2.1985,-.0904;-1.6761,-.7896,1.4594;-.724,2.1956,-1.041;.7198,3.0434,-.3949;-.8257,3.0926,.4988;1.2819,-2.5767,2.306;2.7571,-1.8323,1.6229;1.582,-2.6547,.5482;-4.2312,.6067,1.0825;-2.8122,1.6714,1.1465;-3.1859,.5987,2.516; 0.9417686 0.4611170 0.4398733 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 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= 360 RedAO= T EigKep= 1.86D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 370 370 370 371 MxSgAt= 24 MxSgA2= 24. 1 -9.64098013e-01 -2.12041139e+00 1.53047710e+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 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000463680 -0.000181936 -0.001701648 0.001439839 -0.000185455 -0.000177567 -0.000236545 0.000406981 0.004112555 -0.001311416 0.001152644 -0.002391787 -0.001702728 -0.000628727 -0.001781031 0.000529015 0.002483441 0.000383264 -0.001420121 -0.002494505 -0.003438010 0.001203722 -0.000872866 0.000045501 0.000472223 0.002280732 0.001706087 0.000075864 -0.003060080 0.000979737 0.000652153 0.003046045 0.000456604 0.000939089 -0.001276416 0.001771477 -0.000576009 0.000134204 0.000953402 -0.000297831 -0.001468347 -0.000089790 -0.000149139 -0.000476097 -0.000654403 -0.000791266 0.000332635 0.000806293 0.000947235 0.000215325 0.000270042 -0.000309704 0.000722523 -0.000921782 -0.000717368 -0.000604897 -0.000727145 0.000966154 -0.000425090 0.000065139 -0.000111348 -0.000391117 0.000971010 -0.000416884 0.000781470 0.000776701 0.000712417 0.000752209 -0.000602092 -0.000361032 -0.000242676 -0.000812558 0.004112555 0.001269924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.25438372470 -1616.25439139806 -0.000007673365 -1616.25439145961 -0.000000061551 -1616.25439148566 -0.000000026046 -1616.25439148911 -0.000000003449 -1616.25439148945 -0.000000000339 -1616.25439148946 -0.000000000012 -1616.25439148950 -0.000000000045 -1616.25439149 8 1.612669597687e+03 -6.163642356411e+03 1.765548423497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830868285 LenY= 2830729460 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) PT45318.800S 2024-09-27T13:53:58.000 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.188946 -0.165732 -0.285985 -0.052387 -0.106720 -0.443812 -0.108976 -0.480795 -0.083069 -0.377615 -0.371796 -0.299463 0.268141 0.266433 0.326404 0.204062 0.198019 0.198942 0.197796 0.201327 0.203693 0.175881 0.174483 0.172220 -0.00000 -88.87332 -88.82131 -77.20094 -19.17270 -19.17002 -19.10634 -14.34857 -10.28888 -10.22791 -10.22629 -10.21970 -10.19611 -7.95957 -7.90918 -6.68334 -5.92333 -5.91963 -5.91349 -5.87354 -5.86600 -5.86560 -4.84537 -4.84522 -4.84333 -1.09341 -1.05292 -1.04947 -0.93476 -0.81726 -0.77129 -0.72568 -0.71520 -0.69709 -0.66770 -0.59232 -0.57476 -0.52642 -0.52215 -0.50152 -0.49399 -0.47916 -0.46835 -0.45833 -0.44800 -0.44479 -0.43156 -0.42857 -0.40458 -0.39474 -0.38398 -0.37070 -0.36788 -0.34688 -0.32776 -0.31343 -0.29339 -0.27857 -0.27224 -0.26087 -0.25268 -0.02842 -0.02269 -0.00064 0.00825 0.00941 0.01676 0.01885 0.02330 0.03617 0.03916 0.04478 0.04949 0.05672 0.06554 0.06642 0.06912 0.07095 0.07800 0.08253 0.08637 0.08883 0.09248 0.09605 0.10186 0.10983 0.11281 0.11410 0.12020 0.12267 0.13017 0.14062 0.14263 0.15018 0.15504 0.15735 0.16257 0.17022 0.17205 0.17761 0.18183 0.18683 0.19383 0.19942 0.20773 0.21255 0.21531 0.21726 0.22597 0.23002 0.23537 0.23869 0.24653 0.25924 0.26360 0.26528 0.27338 0.27767 0.28194 0.28659 0.29091 0.30012 0.30641 0.31692 0.32188 0.32479 0.32864 0.33693 0.34047 0.34454 0.34880 0.35462 0.35622 0.36561 0.37928 0.38736 0.40289 0.40658 0.41752 0.42450 0.44582 0.44871 0.45345 0.47408 0.48274 0.49153 0.51005 0.51134 0.52883 0.55051 0.56104 0.57111 0.58366 0.59280 0.59671 0.61623 0.63263 0.63541 0.64375 0.65227 0.66109 0.66629 0.68424 0.68865 0.69892 0.70627 0.71594 0.72475 0.72522 0.73420 0.74548 0.75409 0.76891 0.79270 0.79970 0.80933 0.82522 0.84583 0.85381 0.86151 0.87605 0.88690 0.89912 0.91242 0.92324 0.92971 0.95020 0.95514 0.98044 0.98896 1.03053 1.03279 1.05582 1.07347 1.08596 1.09497 1.09956 1.13618 1.14153 1.15524 1.16216 1.19439 1.21204 1.22245 1.24019 1.24910 1.27340 1.28704 1.29686 1.31960 1.34738 1.39600 1.40942 1.41514 1.44617 1.47122 1.48255 1.51069 1.52493 1.54069 1.54392 1.55711 1.56537 1.57406 1.58236 1.59593 1.60412 1.62121 1.63709 1.65170 1.65807 1.66812 1.67321 1.67716 1.70137 1.70517 1.71169 1.71674 1.74004 1.74966 1.76260 1.76917 1.77620 1.80158 1.81854 1.84626 1.85414 1.85919 1.89181 1.91382 1.92124 1.94838 1.95789 2.00680 2.01357 2.02395 2.05611 2.05966 2.11666 2.14183 2.14905 2.16150 2.17028 2.18986 2.20574 2.24994 2.29241 2.38326 2.43487 2.44636 2.45496 2.47105 2.48662 2.49509 2.51115 2.51225 2.51928 2.54145 2.56543 2.57140 2.58868 2.60762 2.61267 2.62825 2.64413 2.66093 2.71181 2.73662 2.77994 2.79804 2.82197 2.84805 2.86056 2.87357 2.88834 2.92065 2.93739 2.94874 2.97831 2.98473 2.99771 3.00959 3.03725 3.06941 3.07156 3.10729 3.16315 3.23205 3.29232 3.32983 3.36602 3.40149 3.54670 3.61626 3.77350 3.78046 3.79655 3.80024 3.81098 3.81807 3.82435 3.90052 3.99372 4.00092 4.02037 4.13810 4.83976 4.94341 5.04401 5.07266 5.08441 5.10104 5.12661 5.21864 5.43099 5.48760 5.77060 7.14200 7.91626 7.96001 13.90439 13.96206 14.00062 17.34022 17.34197 17.35634 17.42835 17.45480 17.50305 23.83785 23.85664 23.91167 23.93379 23.93832 35.59090 49.87861 49.90285 50.00955 163.26415 189.10486 189.15279 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.244809 -0.182516 -0.290876 -0.082997 -0.121226 -0.471797 -0.085477 -0.461446 -0.084871 -0.382758 -0.364770 -0.309074 0.266165 0.267346 0.327426 0.208146 0.198094 0.199136 0.198145 0.201944 0.202576 0.175526 0.174531 0.173963 -0.00000 -7.05626934e-01 -1.51287772e+00 2.12044470e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7935 -3.8454 5.3896 6.8594 -114.3620 -77.9862 -97.8334 -4.8758 -9.1144 -2.3317 -17.6348 18.7410 -1.1062 -4.8758 -9.1144 -2.3317 -16.6291 -3.6944 30.6087 -9.8113 -19.2916 54.5281 -3.5429 -13.8853 8.6950 -18.2121 -2508.1966 -803.6032 -723.6765 -50.5262 -103.0830 -37.7150 -20.9783 -23.9542 -10.8164 -524.6729 -528.2740 -248.8498 9.2546 23.8487 -8.7858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2543915 4.6E-9 7.481E-6 -8.5342652,8.1393469,0.3949183,10.3659416,4.7300588,-6.7806735 C01 [X(C5H12N1O3P1S2)] 1.5995137 1.6446699 1.4211302 -0.000003332 -0.000002089 0.000012291 -0.000002664 -0.000009511 0.000007134 0.000000524 -0.000008198 -0.000034884 -0.000003609 -0.000004015 0.000009897 -0.000000056 0.000007102 0.000013962 0.000001713 0.000012289 0.000004817 -0.000004974 -0.000001298 -0.000009126 -0.000009822 0.000005823 0.000011088 0.000014675 -0.000004347 0.000002205 0.000009642 -0.000011809 -0.000004566 -0.000007710 0.000000808 0.000001238 0.000005169 0.000004203 -0.000005306 -0.000001208 0.000005310 -0.000002700 -0.000006361 0.000007441 -0.000002863 -0.000001870 0.000003303 0.000000277 0.000002132 -0.000002383 -0.000002633 0.000005253 -0.000004532 0.000001157 0.000010152 -0.000000583 -0.000002828 -0.000007642 -0.000003060 0.000003942 -0.000008426 -0.000006384 0.000005154 -0.000007912 -0.000003904 0.000004071 0.000006008 0.000007268 -0.000004760 0.000006580 0.000003173 -0.000002198 0.000003737 0.000005394 -0.000005371 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; Gaussian 16 GINC-DEPAZ15 APULGAR Optimization Dimethoate CONF50 water EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; Optimization Dimethoate CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insecticides/Dimethoate/neutral/gaussian/water/CONF50/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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1231 1.8543 1.9498 1.61 1.6124 1.4528 1.4544 1.2403 1.3414 1.4581 1.0119 1.5181 1.0905 1.0888 1.0911 1.0914 1.0873 1.0874 1.0906 1.0917 1.0905 1.0935 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 102.0142 110.3549 108.1426 106.2223 117.1067 118.4558 95.1264 121.8291 121.0306 121.4583 117.1348 117.5895 112.7746 103.8021 108.9575 108.7425 112.8862 109.247 123.1693 121.3931 115.4337 110.0626 110.4065 105.4651 110.6279 110.0388 110.1206 105.4014 110.0625 110.5079 110.3493 109.9878 110.4238 110.4005 110.9166 108.4626 108.7435 109.0225 109.2655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 167.6475 -63.0815 38.0618 68.7314 -173.7533 -57.4391 -65.2397 60.1352 -174.1785 72.3893 -52.3413 -177.0194 66.2828 -56.1314 -175.0619 -175.0224 65.9913 -56.2337 -10.0964 170.6187 -167.5584 13.1568 60.3939 -60.2142 179.7863 -142.242 97.1499 -22.8496 72.3743 -108.3269 -42.1881 137.1106 -163.5927 15.706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00215 0.00242 0.00315 0.00578 0.00644 0.00788 0.01169 0.02414 0.03388 0.04441 0.05034 0.05929 0.06008 0.06364 0.08275 0.08290 0.08304 0.08337 0.09025 0.09960 0.10353 0.10596 0.11994 0.12387 0.12578 0.12722 0.12966 0.13999 0.14248 0.15160 0.16693 0.17196 0.17631 0.17687 0.18675 0.18799 0.19073 0.19261 0.19920 0.22083 0.22741 0.23230 0.24825 0.26770 0.29686 0.31891 0.33110 0.33417 0.33786 0.33801 0.33941 0.34285 0.34349 0.34404 0.34760 0.34870 0.35221 0.35483 0.36555 0.36719 0.39344 0.45923 0.48004 0.69163 0.72087 Angle between quadratic step and forces= 74.87 degrees. 1 2 0.00083911 0.00000066 0.00000064 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 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 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 4.01215 3.50408 3.68450 3.04251 3.04705 2.74541 2.74835 2.34392 2.53481 2.75545 1.91214 2.86888 2.06075 2.05746 2.06192 2.06237 2.05467 2.05497 2.06103 2.06305 2.06084 2.06641 2.05673 1.78048 1.92606 1.88744 1.85393 2.04390 2.06744 1.66027 2.12632 2.11238 2.11985 2.04439 2.05232 1.96829 1.81169 1.90167 1.89791 1.97024 1.90672 2.14971 2.11871 2.01470 1.92096 1.92696 1.84071 1.93082 1.92054 1.92197 1.83960 1.92095 1.92873 1.92596 1.91965 1.92726 1.92685 1.93586 1.89303 1.89793 1.90280 1.90704 2.92600 -1.10098 0.66430 1.19959 -3.03257 -1.00250 -1.13865 1.04956 -3.03999 1.26343 -0.91353 -3.08957 1.15685 -0.97968 -3.05541 -3.05472 1.15176 -0.98146 -0.17622 2.97786 -2.92445 0.22963 1.05407 -1.05094 3.13786 -2.48259 1.69559 -0.39880 1.26317 -1.89066 -0.73632 2.39303 -2.85523 0.27412 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00003 -0.00000 0.00004 0.00006 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00010 -0.00005 0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00005 0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00009 -0.00008 -0.00004 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00010 -0.00014 -0.00020 -0.00025 -0.00019 -0.00027 -0.00014 -0.00029 -0.00020 -0.00184 -0.00183 -0.00183 0.00022 0.00022 0.00021 0.00022 0.00024 0.00012 0.00015 -0.00084 -0.00084 -0.00086 -0.00075 -0.00075 -0.00076 -0.00030 -0.00032 -0.00027 -0.00030 -0.00022 -0.00025 -0.00013 -0.00003 -0.00000 0.00004 0.00006 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00010 -0.00005 0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00005 0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00009 -0.00008 -0.00004 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00010 -0.00014 -0.00020 -0.00025 -0.00019 -0.00027 -0.00014 -0.00029 -0.00020 -0.00184 -0.00183 -0.00183 0.00022 0.00022 0.00021 0.00022 0.00024 0.00012 0.00015 -0.00084 -0.00084 -0.00086 -0.00075 -0.00075 -0.00076 -0.00030 -0.00032 -0.00027 -0.00030 -0.00022 -0.00025 4.01202 3.50405 3.68450 3.04255 3.04711 2.74541 2.74835 2.34390 2.53478 2.75543 1.91214 2.86891 2.06076 2.05746 2.06193 2.06237 2.05466 2.05498 2.06103 2.06305 2.06083 2.06641 2.05673 1.78043 1.92615 1.88739 1.85397 2.04386 2.06741 1.66023 2.12630 2.11238 2.11984 2.04440 2.05235 1.96835 1.81167 1.90166 1.89786 1.97028 1.90669 2.14972 2.11872 2.01468 1.92105 1.92688 1.84067 1.93081 1.92052 1.92203 1.83959 1.92094 1.92872 1.92597 1.91965 1.92727 1.92681 1.93587 1.89303 1.89795 1.90281 1.90705 2.92601 -1.10098 0.66425 1.19949 -3.03271 -1.00270 -1.13890 1.04936 -3.04026 1.26329 -0.91382 -3.08977 1.15502 -0.98151 -3.05724 -3.05449 1.15199 -0.98125 -0.17600 2.97810 -2.92433 0.22977 1.05323 -1.05178 3.13701 -2.48334 1.69484 -0.39956 1.26288 -1.89098 -0.73659 2.39273 -2.85545 0.27388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004030 0.000839 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.104213e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1169.1896293103 24 24 24 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 -0.0286356328 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.345003 0.000000 2.123137 1.949756 0.000000 3.037880 3.042113 1.610029 0.000000 3.003399 3.065526 1.612431 2.378247 0.000000 3.354715 6.021009 4.311868 3.794180 4.748404 0.000000 3.687875 5.628196 3.692763 3.053296 3.393014 2.271180 0.000000 1.854279 4.823604 3.095969 3.490062 3.166032 2.409356 2.419327 0.000000 2.814708 5.394889 3.532682 3.193470 3.662306 1.240348 1.341364 1.518146 0.000000 3.568414 3.613879 2.677693 1.452810 3.794588 3.772437 3.751195 4.201850 3.644554 0.000000 3.592408 3.565532 2.670740 3.794230 1.454366 5.776828 4.456513 3.753737 4.633907 5.168965 0.000000 4.868212 6.432445 4.604261 3.495508 4.412644 2.795687 1.458121 3.791823 2.442708 3.847475 5.619367 0.000000 2.364818 5.615114 4.042430 4.504322 4.177354 2.624999 3.216054 1.090502 2.134916 5.055493 4.567206 4.516727 0.000000 2.436281 4.910053 3.176963 3.734669 2.707106 3.295557 2.544135 1.088759 2.185358 4.739934 3.017950 4.001676 1.776895 0.000000 3.659943 5.230519 3.311388 2.899428 2.624077 3.142052 1.011862 2.512469 2.015239 3.940427 3.607535 2.125232 3.446003 2.237950 0.000000 3.158204 4.058776 2.992659 2.094946 4.188799 3.006866 3.608458 3.749600 3.151558 1.091123 5.490904 3.810235 4.437368 4.498694 4.008706 0.000000 3.974869 3.210071 2.924637 2.099382 4.239229 4.727606 4.789301 4.971291 4.618927 1.091359 5.508753 4.924446 5.792680 5.491215 4.885735 1.794617 0.000000 4.508504 4.531615 3.541650 2.033532 4.373659 4.032603 3.822507 4.833720 3.984602 1.087283 5.811791 3.505181 5.702693 5.324085 4.088645 1.784870 1.785955 0.000000 4.420171 4.571397 3.538604 4.378213 2.034152 6.136278 4.511599 4.172055 4.921921 5.812664 1.087446 5.615716 4.965245 3.254592 3.558136 6.164421 6.260621 6.312516 0.000000 4.175479 3.239453 2.980061 4.201878 2.095941 6.650466 5.397313 4.683258 5.561179 5.516302 1.090648 6.473253 5.484856 4.043944 4.557148 5.952989 5.656339 6.193074 1.787990 0.000000 3.140414 3.814598 2.915908 4.220455 2.102269 5.579215 4.585180 3.315352 4.485528 5.481690 1.091720 5.903302 3.932110 2.591314 3.863213 5.600772 5.839623 6.231430 1.784936 1.792308 0.000000 5.461651 7.360764 5.515538 4.456690 5.374887 2.765831 2.103330 4.211515 2.764295 4.627054 6.513379 1.090547 4.718278 4.519338 2.936021 4.397164 5.712560 4.256558 6.482697 7.421443 6.687014 0.000000 4.816023 6.047961 4.380676 3.022768 4.510568 2.885325 2.111946 4.125513 2.772440 3.037217 5.860849 1.093496 4.900976 4.495484 2.728503 3.069303 4.090642 2.526963 6.012614 6.596932 6.195309 1.775221 0.000000 5.575037 6.786593 5.001061 3.887606 4.521202 3.845629 2.077457 4.487216 3.316858 4.430416 5.662684 1.088376 5.279118 4.460838 2.307170 4.611184 5.450140 3.982329 5.485257 6.482777 6.098325 1.774145 1.779229 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3381,-.7265,-1.5958;3.0035,.7913,-.2613;1.1839,.2014,.1163;.1475,1.3132,.6474;.9453,-.8161,1.3442;-2.8918,.1268,-1.2892;-2.3852,-.3779,.8664;-1.1814,-1.523,-.8922;-2.2279,-.5121,-.4589;-.1846,2.4888,-.139;1.703,-2.053,1.451;-3.2014,.6901,1.4315;-1.5794,-2.1046,-1.7244;-.8876,-2.1985,-.0904;-1.6761,-.7896,1.4594;-.724,2.1956,-1.041;.7198,3.0434,-.3949;-.8257,3.0926,.4988;1.2819,-2.5767,2.306;2.7571,-1.8323,1.6229;1.582,-2.6547,.5482;-4.2312,.6067,1.0825;-2.8122,1.6714,1.1465;-3.1859,.5987,2.516; 0.9417686 0.4611170 0.4398733 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= 360 RedAO= T EigKep= 1.86D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25439148952 -1616.25439149 1 1.612669596143e+03 -6.163642353875e+03 1.765548422506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830868285 LenY= 2830729460 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7405 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2137193376. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.40D-14 1.33D-09 XBig12= 1.56D+02 3.34D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.40D-14 1.33D-09 XBig12= 3.11D+01 7.59D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 4.51D-01 8.77D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 3.14D-03 8.23D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.70D-05 4.52D-04. 61 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 3.56D-08 2.16D-05. 20 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 5.15D-11 5.88D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 6.49D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 444 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.779 10.760 184.556 3.597 1.282 191.426 239.245 18.477 188.587 1.411 0.906 209.011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14971S 2024-09-27T14:24:37.000 -88.87332 -88.82131 -77.20095 -19.17270 -19.17002 -19.10634 -14.34857 -10.28888 -10.22791 -10.22629 -10.21970 -10.19611 -7.95957 -7.90918 -6.68334 -5.92333 -5.91963 -5.91349 -5.87354 -5.86600 -5.86560 -4.84537 -4.84522 -4.84333 -1.09341 -1.05292 -1.04947 -0.93476 -0.81726 -0.77129 -0.72568 -0.71520 -0.69709 -0.66770 -0.59232 -0.57476 -0.52642 -0.52215 -0.50152 -0.49399 -0.47916 -0.46835 -0.45833 -0.44800 -0.44479 -0.43156 -0.42857 -0.40458 -0.39474 -0.38398 -0.37070 -0.36788 -0.34688 -0.32776 -0.31343 -0.29339 -0.27857 -0.27224 -0.26087 -0.25268 -0.02842 -0.02269 -0.00064 0.00825 0.00941 0.01676 0.01885 0.02330 0.03617 0.03916 0.04478 0.04949 0.05672 0.06554 0.06642 0.06912 0.07095 0.07800 0.08253 0.08637 0.08883 0.09248 0.09605 0.10186 0.10983 0.11281 0.11410 0.12020 0.12267 0.13017 0.14062 0.14263 0.15018 0.15504 0.15735 0.16257 0.17022 0.17205 0.17761 0.18183 0.18683 0.19383 0.19942 0.20773 0.21255 0.21531 0.21726 0.22597 0.23002 0.23537 0.23869 0.24653 0.25924 0.26360 0.26528 0.27338 0.27767 0.28194 0.28659 0.29091 0.30012 0.30641 0.31692 0.32188 0.32479 0.32864 0.33693 0.34047 0.34454 0.34880 0.35462 0.35622 0.36561 0.37928 0.38736 0.40289 0.40658 0.41752 0.42450 0.44582 0.44871 0.45345 0.47408 0.48274 0.49153 0.51005 0.51134 0.52883 0.55051 0.56104 0.57111 0.58366 0.59280 0.59671 0.61623 0.63263 0.63541 0.64375 0.65227 0.66109 0.66629 0.68424 0.68865 0.69892 0.70627 0.71594 0.72475 0.72522 0.73420 0.74548 0.75409 0.76891 0.79270 0.79970 0.80933 0.82522 0.84583 0.85381 0.86151 0.87605 0.88690 0.89912 0.91242 0.92324 0.92971 0.95020 0.95514 0.98044 0.98896 1.03053 1.03279 1.05582 1.07347 1.08596 1.09497 1.09956 1.13618 1.14153 1.15524 1.16216 1.19439 1.21204 1.22245 1.24019 1.24910 1.27340 1.28704 1.29686 1.31960 1.34738 1.39600 1.40942 1.41514 1.44617 1.47122 1.48255 1.51069 1.52493 1.54069 1.54392 1.55711 1.56537 1.57406 1.58236 1.59593 1.60412 1.62121 1.63709 1.65170 1.65807 1.66812 1.67321 1.67716 1.70137 1.70517 1.71169 1.71674 1.74004 1.74966 1.76260 1.76917 1.77620 1.80158 1.81854 1.84626 1.85414 1.85919 1.89181 1.91382 1.92124 1.94838 1.95789 2.00680 2.01357 2.02395 2.05611 2.05966 2.11666 2.14183 2.14905 2.16150 2.17028 2.18986 2.20574 2.24994 2.29241 2.38326 2.43487 2.44636 2.45496 2.47105 2.48662 2.49509 2.51115 2.51225 2.51928 2.54145 2.56543 2.57140 2.58868 2.60762 2.61267 2.62825 2.64413 2.66093 2.71181 2.73662 2.77994 2.79804 2.82197 2.84805 2.86056 2.87357 2.88834 2.92065 2.93739 2.94874 2.97831 2.98473 2.99771 3.00959 3.03725 3.06941 3.07156 3.10729 3.16315 3.23205 3.29232 3.32983 3.36602 3.40149 3.54670 3.61626 3.77350 3.78046 3.79655 3.80024 3.81098 3.81807 3.82435 3.90052 3.99372 4.00092 4.02037 4.13810 4.83976 4.94341 5.04401 5.07266 5.08441 5.10104 5.12661 5.21864 5.43099 5.48760 5.77060 7.14200 7.91626 7.96001 13.90439 13.96206 14.00062 17.34022 17.34197 17.35634 17.42835 17.45480 17.50305 23.83785 23.85664 23.91167 23.93379 23.93832 35.59090 49.87861 49.90285 50.00955 163.26415 189.10486 189.15279 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.244809 -0.182515 -0.290877 -0.082997 -0.121226 -0.471798 -0.085476 -0.461446 -0.084871 -0.382758 -0.364770 -0.309074 0.266165 0.267346 0.327426 0.208146 0.198094 0.199136 0.198145 0.201944 0.202576 0.175526 0.174531 0.173963 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O N C C C C C 0.244809 -0.182515 -0.290877 -0.082997 -0.121226 -0.471798 0.241950 0.072065 -0.084871 0.222618 0.237895 0.214946 0.00000 -7.05626377e-01 -1.51287829e+00 2.12044596e+00 2.24778835e+02 1.07598144e+01 1.84555631e+02 3.59681633e+00 1.28208107e+00 1.91425540e+02 -9.0356 -0.0025 0.0019 0.0020 12.2319 13.6785 26.1957 50.4431 82.4110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6125 50.1634 82.3786 93.2638 109.2709 112.5855 120.0760 131.9523 149.4612 162.3662 175.8379 190.1058 219.2412 252.8683 275.8267 282.0528 364.8879 380.5813 406.0044 425.7028 456.4184 548.6423 613.5025 618.9885 689.8573 760.9150 781.5160 789.7806 888.4511 919.8444 987.0253 1054.3633 1073.9021 1145.1866 1169.5037 1171.8596 1173.5011 1188.7054 1192.8470 1193.2499 1272.0736 1333.7858 1447.6832 1459.0382 1469.3561 1471.6475 1472.3121 1475.8077 1478.4551 1480.1854 1484.3472 1488.0417 1563.4422 1636.8363 3044.1091 3047.1288 3048.6662 3088.6440 3110.1574 3128.9889 3130.5794 3151.8438 3152.4549 3162.7515 3164.2991 3596.0672 4.4857 5.0375 3.3581 2.6333 2.3178 1.3004 1.8458 1.6186 2.1489 2.0120 3.7249 5.1757 5.3048 7.6612 4.2803 4.7571 9.4618 5.4957 6.1698 2.7815 15.4569 2.2908 2.6479 3.6363 4.5786 8.8336 9.6022 5.8602 2.0680 2.4655 11.1540 11.3475 3.7381 1.3073 1.2536 1.2374 1.1828 1.3090 1.3760 1.5714 1.3308 1.6732 1.2150 1.1224 1.1008 1.1021 1.0485 1.0529 1.0469 1.0511 1.0624 1.0750 1.9337 6.1728 1.0379 1.0301 1.0301 1.0591 1.1004 1.1092 1.1086 1.1085 1.1038 1.1059 1.1065 1.0787 0.0017 0.0075 0.0134 0.0135 0.0163 0.0097 0.0157 0.0166 0.0283 0.0313 0.0679 0.1102 0.1502 0.2886 0.1919 0.2230 0.7422 0.4690 0.5992 0.2970 1.8971 0.4063 0.5872 0.8209 1.2838 3.0134 3.4554 2.1536 0.9617 1.2291 6.4023 7.4324 2.5400 1.0101 1.0102 1.0011 0.9597 1.0898 1.1535 1.3182 1.2688 1.7537 1.5003 1.4078 1.4002 1.4062 1.3392 1.3511 1.3483 1.3568 1.3791 1.4025 2.7848 9.7442 5.6665 5.6352 5.6411 5.9528 6.2713 6.3983 6.4017 6.4880 6.4630 6.5178 6.5277 8.2190 7.8108 10.8007 3.9657 3.9826 8.1221 0.1405 7.5577 8.5527 2.0654 4.0210 7.5481 16.1970 1.2992 16.6765 20.1252 22.2545 40.5369 22.1722 1.8959 24.3632 77.5189 165.4180 255.0909 216.4488 41.1099 96.7889 425.8392 25.8965 3.7522 9.2713 878.6211 23.5475 13.0814 12.9910 0.7599 4.1194 12.7372 20.0452 1.6682 37.0080 33.2969 53.9897 65.2554 31.5475 4.2002 3.5269 28.9301 16.8807 25.2244 19.0708 26.7162 13.9340 331.5217 769.5633 31.5689 63.4930 16.4734 1.3817 30.2636 13.8706 24.0458 5.1105 17.0171 9.2401 10.1554 146.3079 0.04 -0.04 -0.04 -0.01 -0.01 0.05 -0.04 0.01 -0.03 -0.06 0.03 -0.13 -0.10 0.05 -0.01 0.14 0.20 0.10 0.02 -0.15 0.05 -0.00 0.01 -0.07 0.06 0.03 0.03 0.02 0.03 -0.17 -0.11 0.05 0.07 0.08 -0.17 0.17 -0.05 0.10 -0.11 -0.03 -0.08 -0.13 -0.01 -0.26 0.01 0.12 0.02 -0.23 0.04 0.03 -0.08 -0.06 0.03 -0.25 -0.17 0.07 0.05 -0.13 0.06 0.14 -0.05 0.04 0.07 0.11 0.01 0.04 0.22 -0.15 0.39 -0.04 -0.37 0.15 0.02 -0.12 0.04 -0.05 0.09 -0.07 0.01 -0.04 -0.01 -0.06 -0.10 0.00 0.11 -0.04 0.01 0.20 0.22 -0.03 -0.16 0.01 0.00 -0.02 0.01 0.10 0.02 0.10 0.02 -0.02 -0.05 0.07 0.14 -0.02 -0.04 -0.18 0.02 -0.04 -0.05 -0.03 0.15 -0.05 0.06 0.15 -0.25 -0.05 0.07 0.10 0.01 -0.02 -0.01 0.01 0.23 -0.12 -0.13 0.05 0.25 0.00 0.04 0.16 -0.01 -0.17 0.03 -0.06 0.00 -0.11 0.16 -0.30 -0.02 0.02 0.19 -0.45 -0.13 -0.05 0.02 -0.09 0.01 -0.09 0.11 0.01 -0.05 -0.02 0.00 -0.11 -0.06 -0.01 -0.01 -0.02 0.01 0.03 -0.00 -0.00 0.09 0.02 -0.01 -0.02 -0.06 -0.04 0.03 -0.02 -0.02 0.05 0.04 0.08 -0.06 -0.05 -0.04 0.23 0.13 -0.01 -0.03 -0.02 -0.06 -0.05 -0.09 -0.05 0.10 -0.00 -0.04 0.23 0.16 -0.07 0.10 0.07 0.33 -0.08 -0.04 0.03 -0.01 -0.02 0.00 -0.03 -0.10 -0.14 -0.17 -0.06 -0.02 0.15 0.09 0.24 0.18 0.07 -0.28 0.48 0.32 -0.00 -0.02 -0.00 0.01 -0.00 -0.01 -0.05 -0.00 0.02 -0.01 0.02 0.04 -0.01 -0.02 0.04 0.01 -0.01 -0.08 -0.01 -0.04 -0.06 0.00 0.01 -0.04 0.03 -0.01 -0.06 0.01 0.23 0.17 0.10 -0.07 0.01 0.00 -0.07 -0.07 -0.02 0.03 -0.07 0.05 0.04 -0.01 0.05 -0.04 -0.03 0.02 0.47 0.33 -0.10 0.30 0.21 0.44 0.06 0.07 0.03 -0.08 0.04 0.02 -0.06 -0.04 -0.02 -0.12 0.01 0.01 -0.02 0.01 -0.19 0.02 -0.06 0.12 -0.24 -0.17 -0.03 -0.02 0.01 -0.02 -0.03 -0.06 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 0.01 -0.04 -0.03 -0.01 -0.01 0.04 -0.02 -0.01 -0.02 -0.03 -0.03 -0.00 -0.06 -0.02 0.00 -0.03 0.04 0.03 0.07 0.21 0.13 0.13 0.04 0.01 -0.01 -0.04 0.02 -0.07 -0.03 -0.02 -0.07 -0.02 -0.06 -0.04 0.12 0.10 -0.00 0.06 0.05 0.19 -0.02 -0.02 0.06 0.07 -0.02 -0.03 0.10 0.36 0.46 0.61 0.16 0.05 0.01 -0.01 0.11 0.01 -0.01 -0.10 0.16 0.07 -0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.03 -0.02 0.00 0.01 0.00 0.01 0.04 -0.00 0.01 0.02 -0.00 -0.02 -0.03 0.02 -0.01 -0.03 -0.01 -0.02 -0.03 -0.00 -0.02 -0.03 -0.02 0.00 0.04 0.00 0.01 0.03 0.09 0.03 -0.00 0.00 -0.00 -0.05 -0.02 -0.04 -0.04 0.03 -0.02 -0.04 -0.25 0.01 0.18 -0.01 -0.12 -0.20 0.20 0.13 0.14 0.04 0.04 0.06 0.01 0.01 -0.02 -0.04 -0.02 0.05 0.19 0.34 -0.36 0.40 0.02 0.38 -0.28 -0.26 -0.02 -0.01 -0.00 -0.02 0.01 0.03 0.08 -0.00 -0.00 -0.02 -0.03 -0.02 -0.05 -0.02 -0.05 -0.06 -0.01 -0.06 0.02 0.00 0.05 0.04 0.02 -0.00 0.08 0.01 -0.00 0.05 0.02 -0.01 -0.05 0.03 -0.02 -0.09 0.00 0.07 0.00 0.01 -0.06 0.13 0.07 0.05 0.11 0.02 0.10 0.06 0.10 0.01 -0.10 0.04 0.01 0.04 -0.04 -0.03 -0.09 -0.22 -0.24 -0.35 -0.05 0.03 0.31 0.38 0.17 -0.26 0.08 0.23 -0.25 0.18 0.06 0.22 -0.26 -0.07 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.06 -0.01 0.02 0.00 0.02 0.03 0.04 -0.02 0.02 0.00 0.11 0.02 -0.01 -0.01 -0.03 0.00 0.03 -0.04 0.03 0.04 -0.02 0.01 -0.03 0.03 0.05 -0.09 -0.02 -0.02 -0.00 -0.01 -0.03 0.03 -0.05 0.05 0.04 -0.02 0.05 -0.05 -0.06 0.03 -0.28 0.03 0.20 -0.04 -0.08 -0.19 0.19 0.13 0.18 -0.39 -0.21 -0.29 -0.14 -0.07 0.39 0.22 0.18 -0.20 -0.04 -0.10 0.11 -0.09 -0.02 -0.20 0.13 0.13 -0.02 -0.04 0.02 -0.04 0.00 -0.04 0.07 -0.04 0.01 -0.04 -0.02 0.02 -0.02 -0.06 -0.03 -0.07 0.11 -0.01 0.01 -0.03 -0.04 0.04 0.05 -0.04 0.08 0.04 -0.04 0.04 0.02 0.06 0.02 0.06 0.05 -0.05 0.00 0.03 -0.04 0.03 -0.12 0.14 0.12 0.03 0.11 -0.07 -0.04 0.07 -0.26 0.13 0.17 0.06 -0.12 -0.22 0.30 0.21 0.16 0.35 0.19 0.18 0.10 0.15 -0.41 -0.18 -0.13 0.10 -0.02 0.00 0.04 -0.01 -0.00 -0.18 0.07 0.16 -0.03 0.02 -0.05 0.01 -0.01 0.08 0.03 0.01 -0.02 0.00 -0.00 -0.02 -0.04 0.03 -0.01 0.01 -0.10 0.02 0.01 -0.03 -0.00 -0.01 -0.05 0.03 -0.04 -0.05 0.02 -0.02 0.15 0.02 -0.05 0.04 -0.02 -0.01 -0.05 -0.04 0.03 -0.05 0.07 -0.07 -0.10 -0.02 -0.06 -0.01 -0.00 -0.03 -0.23 0.09 0.16 0.25 -0.30 -0.40 0.56 0.31 0.09 -0.00 -0.06 -0.05 0.03 -0.01 0.06 0.09 0.02 -0.04 -0.08 -0.12 0.13 -0.14 -0.02 -0.03 0.06 -0.01 0.03 0.06 -0.06 -0.09 0.03 0.03 0.00 0.02 -0.03 -0.09 -0.02 -0.09 -0.05 -0.06 -0.00 -0.08 -0.05 -0.03 0.03 0.11 0.12 0.03 0.04 0.05 0.02 0.05 0.07 0.03 -0.08 0.03 0.19 -0.10 0.01 0.18 -0.08 -0.02 0.03 -0.02 0.02 0.07 0.06 0.08 0.03 0.16 0.21 0.03 -0.25 0.20 0.23 -0.10 0.03 0.12 0.06 -0.03 0.39 -0.17 0.17 0.25 -0.10 0.01 0.22 -0.05 -0.14 0.28 -0.03 -0.14 -0.07 -0.19 0.05 0.14 -0.16 -0.10 0.03 -0.08 0.18 -0.06 -0.05 0.12 -0.06 0.03 -0.08 0.01 0.02 -0.08 0.03 -0.01 -0.09 -0.02 0.08 -0.01 0.02 -0.06 -0.06 0.03 0.06 0.01 0.04 0.02 -0.04 0.04 0.13 -0.14 -0.10 -0.07 -0.10 0.25 0.02 0.04 -0.05 0.07 -0.07 0.09 0.17 0.07 0.05 -0.07 -0.04 0.06 0.15 -0.20 -0.10 0.17 -0.22 -0.12 0.14 -0.03 -0.20 -0.19 0.06 0.29 -0.08 -0.13 0.32 -0.02 -0.23 0.33 0.01 0.09 -0.03 0.08 -0.01 -0.14 0.02 0.14 -0.04 0.08 0.05 0.02 -0.15 -0.06 -0.08 -0.10 -0.02 0.08 -0.07 0.02 0.05 -0.10 -0.08 0.03 0.05 -0.03 0.02 0.24 0.19 0.01 0.10 0.04 0.00 0.14 0.07 0.03 0.10 -0.02 -0.09 0.05 -0.01 -0.07 -0.10 -0.08 -0.01 0.05 0.06 0.02 0.10 0.03 -0.01 0.24 0.24 0.05 0.10 -0.06 -0.09 0.17 -0.16 -0.12 0.14 0.13 -0.19 0.20 -0.08 -0.04 0.04 0.11 -0.18 0.03 0.01 -0.08 -0.03 -0.35 -0.15 -0.34 0.06 0.11 -0.21 -0.15 -0.01 -0.11 -0.12 0.03 -0.01 0.13 0.04 0.01 -0.00 -0.03 0.34 0.21 0.18 -0.18 -0.13 -0.17 0.07 0.03 -0.09 0.11 0.10 -0.06 -0.11 -0.12 0.01 0.00 -0.00 -0.05 0.02 -0.01 -0.02 0.01 0.00 0.03 -0.01 -0.08 0.06 -0.11 -0.10 -0.00 -0.15 -0.12 0.02 0.01 -0.08 -0.06 0.16 -0.31 -0.01 -0.14 0.23 -0.04 -0.22 -0.13 -0.15 0.09 0.08 0.12 -0.02 0.18 -0.01 0.09 -0.16 0.12 -0.01 -0.18 0.07 -0.15 0.01 0.17 0.02 -0.20 0.05 0.12 -0.03 0.01 -0.00 0.02 -0.04 0.01 0.01 0.01 0.07 0.05 0.05 -0.13 -0.07 -0.08 -0.09 0.04 0.23 -0.06 -0.12 0.10 -0.01 0.03 -0.11 -0.00 -0.04 0.09 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.08 -0.21 -0.04 0.23 -0.24 -0.06 -0.15 -0.24 -0.01 0.03 0.15 0.02 -0.08 0.01 -0.05 0.06 -0.01 -0.07 -0.03 -0.03 0.08 0.03 0.03 -0.01 0.13 -0.06 0.03 -0.06 0.03 0.03 0.14 -0.40 0.13 -0.02 -0.34 -0.25 0.30 -0.19 0.16 0.00 0.04 -0.01 -0.00 -0.07 0.00 0.01 0.02 -0.00 0.01 0.02 -0.17 -0.10 -0.11 -0.05 -0.07 -0.13 -0.20 -0.04 -0.03 0.11 0.12 0.12 -0.06 0.05 -0.04 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.05 0.05 0.20 0.18 -0.06 0.21 0.12 0.26 0.23 -0.17 -0.08 -0.08 0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.03 0.08 0.04 0.05 -0.04 0.15 -0.07 0.03 -0.09 0.04 -0.05 0.24 0.45 0.15 0.00 0.20 0.29 -0.04 0.19 -0.08 0.09 0.30 0.15 0.03 -0.08 0.09 0.06 0.05 -0.20 -0.08 -0.25 -0.13 -0.20 -0.20 0.04 0.03 -0.02 0.12 0.04 -0.03 -0.10 -0.08 -0.01 -0.00 -0.03 -0.02 -0.08 0.12 -0.03 0.02 -0.11 0.04 0.01 -0.06 -0.05 0.01 0.14 -0.21 -0.24 -0.25 -0.10 0.10 0.00 -0.04 -0.17 0.35 -0.04 -0.01 0.04 0.02 0.06 0.09 0.14 0.05 0.01 0.12 -0.01 0.05 0.05 0.12 -0.27 0.14 0.04 -0.16 -0.11 -0.08 -0.01 -0.02 -0.04 -0.07 -0.05 0.05 0.01 -0.02 -0.10 -0.03 0.03 -0.06 -0.03 0.01 0.08 0.20 -0.14 0.20 -0.13 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.01 0.04 0.03 -0.00 0.00 0.01 0.00 -0.12 0.26 -0.06 0.10 -0.26 0.12 -0.00 0.02 0.01 0.03 -0.00 0.03 0.06 0.06 0.01 -0.06 -0.04 0.02 -0.15 0.26 -0.04 -0.20 0.39 -0.07 -0.15 0.10 0.07 -0.06 -0.12 0.13 0.10 -0.35 0.19 0.09 -0.30 0.15 -0.01 0.05 0.02 0.03 0.00 0.00 0.01 0.02 0.01 0.01 -0.06 0.01 0.03 -0.06 0.02 -0.07 0.20 -0.05 -0.19 0.02 0.26 0.19 -0.02 -0.24 -0.05 0.06 0.03 0.03 -0.02 -0.03 0.01 0.01 0.05 -0.01 0.02 -0.03 0.07 -0.07 -0.04 -0.01 -0.09 0.09 0.03 -0.04 -0.05 0.04 -0.12 0.12 0.01 0.12 0.15 0.08 0.02 -0.05 0.17 -0.20 -0.06 0.19 -0.27 -0.03 0.06 0.18 -0.29 -0.23 0.18 0.15 0.00 -0.22 0.21 0.02 -0.26 0.21 0.04 -0.05 -0.07 0.02 -0.04 -0.05 0.01 -0.03 -0.05 -0.03 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.03 0.02 0.03 -0.00 -0.04 -0.04 -0.01 0.04 -0.13 0.13 0.06 0.07 -0.08 -0.08 0.07 0.06 0.15 -0.02 0.05 -0.08 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.09 -0.10 -0.13 0.18 -0.36 0.40 0.12 0.41 0.43 0.16 -0.00 -0.13 -0.03 0.03 0.01 -0.03 0.04 -0.00 -0.01 -0.03 0.04 0.04 -0.04 -0.02 -0.00 0.04 -0.04 -0.00 0.04 -0.03 0.11 -0.10 -0.17 0.10 -0.11 -0.15 0.04 -0.07 -0.12 0.08 0.14 0.36 -0.22 -0.06 0.12 -0.08 -0.13 -0.36 0.21 -0.09 -0.06 0.16 0.17 -0.18 -0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 0.06 0.03 -0.01 0.01 -0.01 0.07 -0.16 0.07 -0.07 0.15 -0.04 0.03 -0.03 -0.04 0.21 0.26 -0.19 -0.12 -0.10 -0.05 0.04 -0.02 -0.03 0.04 -0.12 0.06 -0.01 -0.03 0.04 0.03 -0.24 0.11 -0.21 0.25 -0.04 -0.04 -0.01 0.05 -0.05 0.06 0.02 0.04 -0.04 -0.06 0.04 -0.04 -0.06 0.01 -0.01 -0.04 -0.07 -0.04 0.02 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.04 -0.07 -0.07 -0.04 -0.12 0.06 0.02 0.18 -0.02 0.08 0.11 0.02 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.03 -0.03 -0.02 -0.12 0.32 -0.05 -0.08 0.03 -0.11 0.57 0.63 -0.13 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.03 -0.03 0.07 -0.07 -0.10 -0.01 0.07 -0.01 0.04 0.02 -0.03 -0.10 -0.04 0.01 0.10 0.05 0.06 0.04 -0.03 -0.05 0.02 0.01 -0.07 0.02 0.06 0.00 -0.03 -0.02 0.01 -0.06 -0.15 0.00 -0.07 -0.06 -0.03 0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.02 0.02 0.03 -0.00 -0.26 0.05 -0.01 -0.04 0.08 0.54 0.70 -0.16 -0.01 0.00 0.02 -0.01 0.01 0.01 0.02 -0.06 0.06 -0.04 0.07 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.05 -0.06 0.04 0.05 -0.01 -0.01 0.03 0.07 0.05 0.01 0.13 0.04 -0.02 -0.13 -0.08 -0.09 -0.04 0.05 0.08 -0.03 -0.02 0.10 0.02 0.06 -0.00 -0.02 -0.02 0.02 -0.07 -0.13 0.03 -0.08 -0.04 -0.02 -0.02 0.04 -0.02 0.02 -0.05 0.01 -0.01 0.01 0.02 0.04 -0.21 0.04 0.00 -0.03 0.09 0.54 0.68 -0.15 0.01 -0.00 -0.02 0.01 0.00 -0.02 -0.03 0.09 -0.08 0.06 -0.12 -0.01 0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.03 0.03 -0.04 0.02 0.03 -0.02 -0.00 0.02 -0.10 -0.04 0.05 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.06 0.05 0.15 -0.10 0.04 -0.12 0.35 -0.09 -0.16 0.14 -0.03 -0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.10 0.07 0.40 -0.11 -0.18 0.26 -0.13 -0.15 0.07 0.38 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.22 0.26 -0.06 0.13 0.22 0.12 -0.14 0.05 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.11 0.31 -0.11 0.17 -0.09 -0.20 -0.14 -0.07 0.25 0.02 0.01 -0.01 0.02 0.00 0.02 0.03 0.05 -0.02 -0.07 -0.06 0.00 0.10 -0.23 0.09 0.11 -0.24 0.08 -0.00 0.01 0.01 0.09 0.02 -0.04 0.07 0.05 -0.03 0.03 -0.00 -0.01 0.03 -0.15 0.11 0.02 -0.11 0.08 0.11 -0.37 0.23 0.24 -0.41 0.04 0.10 -0.15 0.00 0.09 -0.11 -0.01 0.01 -0.02 -0.02 -0.02 0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.01 0.01 -0.12 -0.04 0.03 0.31 0.01 -0.24 -0.19 0.06 0.23 -0.16 -0.04 0.23 0.02 0.02 -0.01 0.03 0.03 -0.00 0.03 0.03 0.01 -0.10 -0.08 0.02 -0.07 0.16 -0.07 0.06 -0.13 0.04 0.00 -0.00 -0.00 0.15 0.12 -0.11 0.03 -0.06 -0.07 -0.05 -0.12 -0.01 0.03 0.07 -0.10 0.03 0.01 -0.07 -0.08 0.41 -0.29 0.26 -0.37 -0.00 0.06 -0.05 -0.06 0.05 0.00 -0.05 0.01 -0.03 -0.02 -0.02 0.01 0.00 -0.02 -0.00 -0.00 0.04 0.06 -0.01 -0.01 -0.01 0.00 0.02 0.04 -0.05 -0.00 -0.00 0.00 -0.04 -0.01 0.06 -0.11 -0.08 0.06 -0.11 -0.04 -0.10 -0.16 -0.25 0.11 0.38 0.32 -0.03 0.00 -0.01 0.00 0.02 -0.05 0.01 0.00 -0.03 -0.03 -0.47 0.03 0.07 -0.31 -0.31 0.12 -0.18 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.06 -0.09 0.01 0.02 -0.02 -0.00 0.02 -0.01 -0.01 -0.07 0.14 0.13 0.10 -0.05 0.03 0.19 -0.13 -0.04 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.03 0.00 0.07 -0.05 0.08 -0.12 0.03 0.05 0.18 -0.06 -0.09 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.06 -0.07 -0.03 0.61 -0.18 -0.22 -0.45 -0.14 0.02 0.20 -0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.12 0.03 0.00 0.11 0.24 -0.30 -0.09 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.09 -0.08 0.12 -0.04 0.05 -0.10 -0.16 0.13 -0.11 0.06 -0.10 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.21 -0.33 0.25 0.09 0.57 0.15 -0.06 0.21 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.11 0.20 -0.00 0.06 0.19 0.25 -0.31 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.11 0.04 -0.17 0.37 -0.13 -0.17 0.40 -0.14 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.32 0.24 0.24 -0.36 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.10 -0.10 0.12 0.00 -0.22 0.11 0.03 0.07 -0.12 -0.10 0.08 0.08 0.15 -0.11 0.05 0.09 -0.25 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.06 -0.17 0.43 -0.17 0.18 -0.41 0.12 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.32 0.24 -0.20 0.31 0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.10 -0.09 0.12 0.00 -0.23 0.12 0.04 0.08 -0.13 0.09 -0.08 -0.07 -0.13 0.08 -0.05 -0.09 0.23 0.02 -0.01 0.01 0.01 0.01 0.00 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.05 0.15 -0.18 -0.11 -0.08 0.10 0.12 0.10 -0.13 -0.16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 0.20 0.13 0.12 0.25 -0.08 -0.53 -0.01 0.19 0.18 -0.25 -0.19 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.08 0.09 -0.01 -0.16 0.17 0.02 -0.26 0.27 0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.07 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.08 0.01 -0.01 0.00 0.00 -0.02 -0.00 0.00 0.02 0.08 0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.20 0.58 0.11 0.53 -0.38 -0.17 0.22 0.25 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.04 0.03 -0.07 -0.05 -0.03 -0.00 0.00 0.01 -0.06 0.01 0.02 0.04 -0.01 -0.02 0.01 -0.01 -0.03 -0.03 -0.38 0.24 -0.18 0.30 -0.32 -0.18 -0.12 -0.07 0.22 -0.02 0.13 -0.20 0.48 0.02 0.33 -0.22 0.02 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 0.03 0.02 0.01 0.00 0.00 0.01 0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.08 -0.04 -0.03 -0.06 -0.04 -0.03 -0.00 0.00 0.02 -0.28 0.03 0.12 0.19 -0.04 -0.09 0.05 -0.05 -0.12 0.03 0.37 -0.23 0.17 -0.28 0.31 0.17 0.11 0.07 0.19 -0.01 0.11 -0.17 0.41 0.01 0.29 -0.19 0.02 0.02 -0.01 -0.06 0.00 -0.02 -0.06 -0.05 0.07 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.08 -0.03 0.00 -0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 0.01 -0.01 -0.05 0.60 -0.07 -0.25 -0.40 0.07 0.20 -0.10 0.09 0.27 -0.00 0.14 -0.08 0.05 -0.08 0.11 0.06 0.02 0.04 0.12 -0.02 0.06 -0.09 0.23 0.00 0.15 -0.09 0.00 -0.06 0.02 0.14 -0.00 0.06 0.15 0.13 -0.17 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.04 -0.01 -0.02 0.05 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.04 0.08 0.03 0.02 -0.08 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.23 -0.27 0.01 0.12 -0.30 -0.06 -0.11 0.43 -0.34 -0.22 0.41 0.04 -0.00 -0.08 0.22 0.07 -0.34 0.14 -0.02 0.01 0.04 -0.00 0.02 0.04 0.03 -0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 0.02 0.03 -0.02 -0.02 0.05 -0.01 0.01 -0.02 0.04 -0.04 0.02 0.01 -0.00 0.01 -0.01 0.01 0.01 0.05 -0.04 -0.06 0.03 0.02 -0.08 -0.03 0.04 -0.04 -0.12 0.02 0.05 0.13 -0.03 -0.06 0.02 -0.03 0.05 -0.20 0.23 -0.01 -0.10 0.26 0.05 0.09 -0.36 0.29 -0.23 0.41 0.03 0.01 -0.10 0.22 0.06 -0.34 0.14 -0.09 0.04 0.15 -0.01 0.09 0.16 0.13 -0.17 -0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.03 0.03 -0.03 0.05 -0.08 0.09 -0.04 -0.02 0.01 -0.01 0.03 -0.01 -0.03 0.02 -0.02 -0.03 0.02 0.01 -0.06 0.06 -0.08 0.09 0.29 -0.05 -0.12 -0.24 0.07 0.12 -0.04 0.07 -0.11 -0.08 0.10 -0.01 -0.03 0.10 0.03 0.04 -0.14 0.12 -0.14 0.27 0.03 -0.00 -0.05 0.15 0.05 -0.23 0.10 0.20 -0.09 -0.32 0.02 -0.18 -0.34 -0.26 0.36 0.13 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.03 0.02 0.01 -0.02 -0.05 -0.10 -0.01 0.04 -0.01 0.08 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 0.00 0.59 0.00 -0.29 0.61 0.03 -0.20 0.14 -0.14 -0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.02 0.02 -0.01 0.04 -0.01 -0.01 0.04 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.05 -0.04 -0.02 0.01 0.05 -0.07 0.01 0.06 0.10 -0.11 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.03 0.02 -0.02 0.28 -0.14 0.59 0.10 -0.14 -0.24 0.30 0.53 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.05 0.01 -0.02 -0.09 0.02 -0.02 -0.10 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 -0.08 -0.07 0.01 -0.05 0.04 0.02 -0.07 -0.07 0.07 -0.10 -0.14 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.15 0.34 0.41 -0.27 0.19 0.36 -0.39 0.49 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.03 -0.08 -0.02 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.18 0.53 -0.34 0.07 0.55 0.48 0.05 -0.06 -0.10 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.04 0.02 -0.01 -0.00 0.04 -0.03 -0.00 0.01 -0.01 -0.02 -0.02 0.05 0.03 0.01 0.07 -0.02 0.07 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.05 0.04 -0.03 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.00 0.03 0.03 0.00 -0.00 -0.00 -0.02 -0.15 0.06 0.15 -0.21 0.05 -0.07 -0.19 0.12 0.57 -0.16 0.16 0.04 -0.55 0.33 0.19 -0.10 0.04 0.00 0.01 -0.01 -0.01 0.01 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 0.03 -0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.05 0.31 -0.12 -0.35 0.48 -0.10 0.19 0.43 -0.26 0.25 -0.02 0.10 0.01 -0.24 0.15 0.09 0.01 -0.02 -0.04 -0.00 0.14 0.04 -0.04 -0.11 -0.16 -0.10 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.03 -0.02 0.11 -0.02 -0.09 0.12 -0.02 0.02 0.12 -0.10 0.05 -0.01 0.02 0.00 -0.05 0.03 0.01 -0.00 0.00 0.13 -0.08 -0.44 -0.06 0.14 0.47 0.54 0.41 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.00 0.03 0.04 -0.05 0.02 -0.06 -0.04 -0.02 -0.03 0.53 0.35 0.05 -0.17 -0.20 0.38 0.47 -0.37 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.61 -0.21 -0.30 -0.14 0.04 -0.31 0.37 -0.05 0.47 -0.01 0.04 0.02 0.01 -0.02 -0.03 0.04 0.03 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.03 0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.11 -0.53 0.20 0.01 0.26 0.60 0.38 0.26 0.10 -0.03 0.00 -0.01 0.02 -0.02 -0.07 0.06 -0.02 0.01 -0.00 -0.06 0.02 0.05 -0.01 0.04 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.05 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 0.02 0.01 0.01 0.06 0.04 0.01 0.03 0.22 0.17 0.20 -0.15 0.28 0.57 -0.55 0.32 -0.17 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 0.04 -0.01 0.02 -0.02 -0.02 0.04 0.04 -0.02 0.03 0.07 -0.01 -0.03 0.01 -0.02 0.05 0.05 0.04 0.05 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.01 0.06 0.62 -0.26 -0.59 0.14 -0.27 0.16 -0.20 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.09 0.18 -0.02 0.01 0.02 0.08 -0.07 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.03 0.04 0.01 0.05 0.01 -0.02 0.33 -0.44 -0.64 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.14 -0.06 -0.02 -0.04 -0.17 0.19 -0.32 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.16 0.16 -0.20 -0.04 0.02 -0.08 -0.03 0.02 -0.04 0.28 -0.26 0.43 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.02 0.17 -0.07 -0.05 -0.20 0.16 0.15 0.23 -0.11 -0.46 0.01 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.12 0.12 -0.14 0.08 0.16 -0.16 0.24 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.04 0.02 0.06 -0.06 -0.04 0.02 0.03 -0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.45 -0.05 -0.15 0.29 0.70 -0.21 0.00 -0.04 0.37 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.30 -0.17 -0.50 0.52 0.31 -0.14 -0.23 0.21 0.23 0.05 0.06 -0.09 -0.16 -0.04 -0.03 0.02 0.11 0.16 -0.05 -0.01 -0.02 0.03 0.08 -0.02 0.00 -0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.05 -0.15 0.15 0.09 -0.04 -0.07 0.06 0.07 -0.16 -0.19 0.31 0.55 0.13 0.10 -0.08 -0.36 -0.55 -0.01 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.29 0.41 0.61 -0.18 0.36 -0.45 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.74 0.06 0.26 0.20 0.50 -0.16 -0.02 0.01 -0.24 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.04 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.34 0.20 0.58 0.58 0.34 -0.17 -0.00 -0.02 -0.02 0.01 0.01 -0.01 -0.09 -0.02 -0.01 -0.01 -0.04 -0.07 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.06 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.02 0.07 0.07 0.04 -0.02 -0.00 -0.00 -0.00 -0.05 -0.06 0.07 0.69 0.16 0.10 0.07 0.36 0.57 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.21 0.32 0.46 0.22 -0.49 0.58 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.09 -0.01 -0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.37 0.04 0.12 -0.07 -0.15 0.03 0.01 -0.08 0.89 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.04 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.16 0.08 0.23 -0.22 -0.14 0.05 -0.54 0.50 0.54 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 0.03 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.36 -0.43 0.71 -0.33 -0.08 -0.07 0.04 0.13 0.18 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.69 -0.41 0.59 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 30.97376 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 228.99963 1916.33193 3913.84618 4102.86587 0.99945 -0.03176 -0.00944 0.03064 0.99438 -0.10135 0.01261 0.101 0.99481 asymmetric 1 0.04520 0.02213 0.02111 0.94177 0.46112 0.43987 483213.6 36.85 72.17 118.52 134.19 157.22 161.99 172.76 189.85 215.04 233.61 252.99 273.52 315.44 363.82 396.85 405.81 524.99 547.57 584.15 612.49 656.68 789.37 882.69 890.59 992.55 1094.79 1124.43 1136.32 1278.28 1323.45 1420.11 1516.99 1545.11 1647.67 1682.66 1686.04 1688.41 1710.28 1716.24 1716.82 1830.23 1919.02 2082.89 2099.23 2114.08 2117.37 2118.33 2123.36 2127.17 2129.66 2135.64 2140.96 2249.44 2355.04 4379.79 4384.14 4386.35 4443.87 4474.82 4501.92 4504.21 4534.80 4535.68 4550.49 4552.72 5173.94 0.184046 0.200070 0.201014 0.139436 -1616.070345 -1616.054322 -1616.053378 -1616.114956 125.546 54.193 129.602 0.000 0.000 0.000 0.889 2.981 42.188 0.889 2.981 31.798 123.768 48.231 55.616 1 0.593 1.985 6.143 2 0.595 1.978 4.811 3 0.600 1.961 3.833 4 0.602 1.954 3.590 5 0.606 1.942 3.282 6 0.607 1.939 3.224 7 0.609 1.933 3.099 8 0.612 1.921 2.917 9 0.618 1.903 2.679 10 0.622 1.889 2.522 11 0.628 1.872 2.372 12 0.633 1.854 2.227 13 0.647 1.812 1.965 14 0.664 1.758 1.710 15 0.677 1.718 1.559 16 0.681 1.707 1.521 17 0.738 1.545 1.101 18 0.750 1.512 1.037 19 0.771 1.457 0.941 20 0.788 1.414 0.873 21 0.815 1.347 0.777 22 0.904 1.143 0.547 23 0.973 1.003 0.427 24 0.979 0.992 0.418 0.731182e-64 -64.135974 -147.678538 0.330664e+21 20.519387 47.247635 0.270329e-78 -78.568107 -180.909752 1 0.808562e+01 0.907713 2.090087 2 0.412092e+01 0.614994 1.416076 3 0.249903e+01 0.397771 0.915902 4 0.220328e+01 0.343069 0.789945 5 0.187464e+01 0.272917 0.628415 6 0.181815e+01 0.259631 0.597822 7 0.170187e+01 0.230926 0.531727 8 0.154423e+01 0.188712 0.434525 9 0.135688e+01 0.132540 0.305184 10 0.124421e+01 0.094893 0.218499 11 0.114387e+01 0.058377 0.134418 12 0.105274e+01 0.022322 0.051398 13 0.902505e+00 -0.044550 -0.102581 14 0.770777e+00 -0.113071 -0.260356 15 0.698563e+00 -0.155794 -0.358730 16 0.680911e+00 -0.166910 -0.384324 17 0.500678e+00 -0.300442 -0.691793 18 0.474884e+00 -0.323413 -0.744685 19 0.437062e+00 -0.359456 -0.827679 20 0.410664e+00 -0.386513 -0.889979 21 0.373759e+00 -0.427408 -0.984143 22 0.286410e+00 -0.543012 -1.250331 23 0.240003e+00 -0.619784 -1.427105 24 0.236509e+00 -0.626152 -1.441768 0.122252e+07 6.087255 14.016422 1 0.860106e+01 0.934552 2.151886 2 0.465114e+01 0.667560 1.537113 3 0.304856e+01 0.484094 1.114668 4 0.275930e+01 0.440799 1.014976 5 0.244017e+01 0.387420 0.892068 6 0.238565e+01 0.377607 0.869473 7 0.227380e+01 0.356752 0.821452 8 0.212316e+01 0.326983 0.752905 9 0.194607e+01 0.289158 0.665810 10 0.184091e+01 0.265034 0.610262 11 0.174838e+01 0.242635 0.558687 12 0.166545e+01 0.221531 0.510093 13 0.153175e+01 0.185189 0.426413 14 0.141875e+01 0.151905 0.349774 15 0.135906e+01 0.133240 0.306796 16 0.134477e+01 0.128649 0.296224 17 0.120759e+01 0.081918 0.188623 18 0.118958e+01 0.075392 0.173597 19 0.116410e+01 0.065989 0.151945 20 0.114703e+01 0.059574 0.137174 21 0.112426e+01 0.050865 0.117122 22 0.107622e+01 0.031901 0.073456 23 0.105462e+01 0.023095 0.053179 24 0.105312e+01 0.022476 0.051753 0.100000e+01 0.000000 0.000000 0.136209e+09 8.134206 18.729702 0.198576e+07 6.297927 14.501512 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7935 -3.8454 5.3896 6.8594 -114.3619 -77.9862 -97.8334 -4.8758 -9.1144 -2.3317 -17.6348 18.7410 -1.1062 -4.8758 -9.1144 -2.3317 -16.6290 -3.6944 30.6087 -9.8113 -19.2916 54.5281 -3.5428 -13.8853 8.6950 -18.2121 -2508.1966 -803.6032 -723.6765 -50.5261 -103.0830 -37.7150 -20.9783 -23.9542 -10.8164 -524.6729 -528.2741 -248.8498 9.2546 23.8487 -8.7858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2543915 2.938E-9 7.478E-6 0.1840463 0.2000697 -1616.0543218 -1616.0533776 -1616.1149557 -8.5342588,8.1393424,0.3949165,10.3659438,4.7300607,-6.7806758 C01 [X(C5H12N1O3P1S2)] 1.5995136 1.6446711 1.4211311 -0.5532267 0.0899337 0.2870395 0.0547206 -0.3541704 0.0133632 0.2620164 0.0382638 -0.4756153 -1.70682 0.1457879 0.0506243 0.1403911 -0.5933425 -0.007441 0.1328434 -0.024411 -0.5836919 3.6669514 -0.1325008 -0.0374606 -0.1432483 2.5728751 -0.0326107 -0.386963 -0.0056067 2.5089578 -1.0302671 0.2453715 -0.1561249 0.0867092 -2.1184148 0.4397604 -0.0037158 0.4845103 -1.140552 -1.1794723 -0.4469286 -0.253064 -0.2400255 -2.0850809 -0.3106625 -0.0628285 -0.3594403 -1.0480309 -0.7235628 0.2682205 0.1292398 0.3386891 -1.6531248 -0.8543455 -0.0511064 -0.3140259 -1.1884492 -0.6750026 -0.1286719 -0.4907461 0.0139858 -0.7468339 -0.2918909 -0.3308004 -0.2578411 -1.4474747 0.2102686 0.1052428 0.0692991 0.2044566 -0.0840959 0.0364526 0.1079968 0.0974349 -0.1752052 0.5443312 -0.3253217 0.2163334 -0.6860604 1.7981756 1.0448811 0.5273792 0.5656515 2.0905571 0.3222716 0.232576 -0.0706653 0.0662736 1.2026604 -0.0692159 -0.0052982 0.1986572 0.2485917 0.2818428 -0.1052891 -0.0403337 0.0661575 1.2238951 -0.0022934 -0.0517992 -0.2404304 0.2749861 0.3751764 -0.0198292 0.1745215 -0.0386321 0.4127172 -0.2030906 0.0409434 -0.1700406 0.4208632 -0.0481866 0.0304183 0.0758797 0.0310105 0.1196942 0.0084781 -0.0417966 0.0154514 0.0610896 -0.0169343 -0.0107721 -0.0461188 0.0089187 -0.0066065 -0.0288879 -0.109098 -0.057196 0.0912045 0.3976339 0.0879732 0.046056 0.0702093 0.3251975 0.1419781 -0.0217788 0.0609759 0.2205884 0.0683187 -0.0034981 0.0958174 -0.0069036 -0.001716 0.022614 0.0767501 -0.1066461 -0.031281 -0.1062973 -0.0902326 0.0088779 0.0325841 0.0086187 0.0034525 -0.0021037 -0.0458027 0.1239536 0.0985422 0.0266461 -0.0674303 0.0158306 -0.023957 0.0596896 -0.0689627 0.0778094 0.0062794 0.0340316 -0.0740706 -0.0843572 -0.0451715 -0.0174066 -0.0304 -0.0870697 -0.0457924 0.0633399 -0.0675515 0.1114092 0.0530509 -0.0061347 -0.0169538 0.0013055 0.0633768 0.023472 0.10692 0.1079999 0.022287 0.0560842 -0.0012173 0.0092441 -0.0455036 0.058085 0.0848258 -0.0869921 -0.062707 0.1037694 0.0189402 0.0909121 0.0354902 0.0557037 0.0827215 -0.0153651 0.0294324 -0.0556148 -0.1273798 0.0046215 -0.051375 -0.0301919 0.1351595 -0.0653565 0.0288051 0.0144994 0.1182747 -0.0051411 -0.0400843 -0.0020806 0.0233267 -0.0864964 -0.0634351 -0.0332589 -0.083971 223.6568829|-11.4542049|186.0859012|-5.035172|4.4556347|191.017222 -0.000003318 -0.000002101 0.000012269 -0.000002665 -0.000009512 0.000007137 0.000000485 -0.000008178 -0.000034861 -0.000003596 -0.000004032 0.000009901 -0.000000040 0.000007111 0.000013957 0.000001720 0.000012199 0.000004764 -0.000005026 -0.000001356 -0.000009184 -0.000009829 0.000005827 0.000011063 0.000014707 -0.000004185 0.000002405 0.000009644 -0.000011804 -0.000004561 -0.000007712 0.000000794 0.000001236 0.000005167 0.000004249 -0.000005348 -0.000001212 0.000005309 -0.000002697 -0.000006363 0.000007432 -0.000002867 -0.000001845 0.000003262 0.000000253 0.000002134 -0.000002383 -0.000002636 0.000005252 -0.000004532 0.000001156 0.000010151 -0.000000582 -0.000002830 -0.000007643 -0.000003060 0.000003941 -0.000008425 -0.000006384 0.000005153 -0.000007912 -0.000003904 0.000004073 0.000006001 0.000007268 -0.000004754 0.000006588 0.000003173 -0.000002196 0.000003736 0.000005387 -0.000005375 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; Gaussian 16 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dimethoate CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1169.1896293103 24 24 24 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 -0.0286356328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.345003 0.000000 2.123137 1.949756 0.000000 3.037880 3.042113 1.610029 0.000000 3.003399 3.065526 1.612431 2.378247 0.000000 3.354715 6.021009 4.311868 3.794180 4.748404 0.000000 3.687875 5.628196 3.692763 3.053296 3.393014 2.271180 0.000000 1.854279 4.823604 3.095969 3.490062 3.166032 2.409356 2.419327 0.000000 2.814708 5.394889 3.532682 3.193470 3.662306 1.240348 1.341364 1.518146 0.000000 3.568414 3.613879 2.677693 1.452810 3.794588 3.772437 3.751195 4.201850 3.644554 0.000000 3.592408 3.565532 2.670740 3.794230 1.454366 5.776828 4.456513 3.753737 4.633907 5.168965 0.000000 4.868212 6.432445 4.604261 3.495508 4.412644 2.795687 1.458121 3.791823 2.442708 3.847475 5.619367 0.000000 2.364818 5.615114 4.042430 4.504322 4.177354 2.624999 3.216054 1.090502 2.134916 5.055493 4.567206 4.516727 0.000000 2.436281 4.910053 3.176963 3.734669 2.707106 3.295557 2.544135 1.088759 2.185358 4.739934 3.017950 4.001676 1.776895 0.000000 3.659943 5.230519 3.311388 2.899428 2.624077 3.142052 1.011862 2.512469 2.015239 3.940427 3.607535 2.125232 3.446003 2.237950 0.000000 3.158204 4.058776 2.992659 2.094946 4.188799 3.006866 3.608458 3.749600 3.151558 1.091123 5.490904 3.810235 4.437368 4.498694 4.008706 0.000000 3.974869 3.210071 2.924637 2.099382 4.239229 4.727606 4.789301 4.971291 4.618927 1.091359 5.508753 4.924446 5.792680 5.491215 4.885735 1.794617 0.000000 4.508504 4.531615 3.541650 2.033532 4.373659 4.032603 3.822507 4.833720 3.984602 1.087283 5.811791 3.505181 5.702693 5.324085 4.088645 1.784870 1.785955 0.000000 4.420171 4.571397 3.538604 4.378213 2.034152 6.136278 4.511599 4.172055 4.921921 5.812664 1.087446 5.615716 4.965245 3.254592 3.558136 6.164421 6.260621 6.312516 0.000000 4.175479 3.239453 2.980061 4.201878 2.095941 6.650466 5.397313 4.683258 5.561179 5.516302 1.090648 6.473253 5.484856 4.043944 4.557148 5.952989 5.656339 6.193074 1.787990 0.000000 3.140414 3.814598 2.915908 4.220455 2.102269 5.579215 4.585180 3.315352 4.485528 5.481690 1.091720 5.903302 3.932110 2.591314 3.863213 5.600772 5.839623 6.231430 1.784936 1.792308 0.000000 5.461651 7.360764 5.515538 4.456690 5.374887 2.765831 2.103330 4.211515 2.764295 4.627054 6.513379 1.090547 4.718278 4.519338 2.936021 4.397164 5.712560 4.256558 6.482697 7.421443 6.687014 0.000000 4.816023 6.047961 4.380676 3.022768 4.510568 2.885325 2.111946 4.125513 2.772440 3.037217 5.860849 1.093496 4.900976 4.495484 2.728503 3.069303 4.090642 2.526963 6.012614 6.596932 6.195309 1.775221 0.000000 5.575037 6.786593 5.001061 3.887606 4.521202 3.845629 2.077457 4.487216 3.316858 4.430416 5.662684 1.088376 5.279118 4.460838 2.307170 4.611184 5.450140 3.982329 5.485257 6.482777 6.098325 1.774145 1.779229 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3381,-.7265,-1.5958;3.0035,.7913,-.2613;1.1839,.2014,.1163;.1475,1.3132,.6474;.9453,-.8161,1.3442;-2.8918,.1268,-1.2892;-2.3852,-.3779,.8664;-1.1814,-1.523,-.8922;-2.2279,-.5121,-.4589;-.1846,2.4888,-.139;1.703,-2.053,1.451;-3.2014,.6901,1.4315;-1.5794,-2.1046,-1.7244;-.8876,-2.1985,-.0904;-1.6761,-.7896,1.4594;-.724,2.1956,-1.041;.7198,3.0434,-.3949;-.8257,3.0926,.4988;1.2819,-2.5767,2.306;2.7571,-1.8323,1.6229;1.582,-2.6547,.5482;-4.2312,.6067,1.0825;-2.8122,1.6714,1.1465;-3.1859,.5987,2.516; 0.9417686 0.4611170 0.4398733 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= 360 RedAO= T EigKep= 1.86D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 370 370 370 371 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25439148954 -1616.25439149 1 1.612669597041e+03 -6.163642353779e+03 1.765548421512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830868285 LenY= 2830729460 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. PT490.800S 2024-09-27T14:25:46.000 -88.87332 -88.82131 -77.20094 -19.17270 -19.17002 -19.10634 -14.34857 -10.28888 -10.22791 -10.22629 -10.21970 -10.19611 -7.95957 -7.90918 -6.68334 -5.92333 -5.91963 -5.91349 -5.87354 -5.86600 -5.86560 -4.84537 -4.84522 -4.84333 -1.09341 -1.05292 -1.04947 -0.93476 -0.81726 -0.77129 -0.72568 -0.71520 -0.69709 -0.66770 -0.59232 -0.57476 -0.52642 -0.52215 -0.50152 -0.49399 -0.47916 -0.46835 -0.45833 -0.44800 -0.44479 -0.43156 -0.42857 -0.40458 -0.39474 -0.38398 -0.37070 -0.36788 -0.34688 -0.32776 -0.31343 -0.29339 -0.27857 -0.27224 -0.26087 -0.25268 -0.02842 -0.02269 -0.00064 0.00825 0.00941 0.01676 0.01885 0.02330 0.03617 0.03916 0.04478 0.04949 0.05672 0.06554 0.06642 0.06912 0.07095 0.07800 0.08253 0.08637 0.08883 0.09248 0.09605 0.10186 0.10983 0.11281 0.11410 0.12020 0.12267 0.13017 0.14062 0.14263 0.15018 0.15504 0.15735 0.16257 0.17022 0.17205 0.17761 0.18183 0.18683 0.19383 0.19942 0.20773 0.21255 0.21531 0.21726 0.22597 0.23002 0.23537 0.23869 0.24653 0.25924 0.26360 0.26528 0.27338 0.27767 0.28194 0.28659 0.29091 0.30012 0.30641 0.31692 0.32188 0.32479 0.32864 0.33693 0.34047 0.34454 0.34880 0.35462 0.35622 0.36561 0.37928 0.38736 0.40289 0.40658 0.41752 0.42450 0.44582 0.44871 0.45345 0.47408 0.48274 0.49153 0.51005 0.51134 0.52883 0.55051 0.56104 0.57111 0.58366 0.59280 0.59671 0.61623 0.63263 0.63541 0.64375 0.65227 0.66109 0.66629 0.68424 0.68865 0.69892 0.70627 0.71594 0.72475 0.72522 0.73420 0.74548 0.75409 0.76891 0.79270 0.79970 0.80933 0.82522 0.84583 0.85381 0.86151 0.87605 0.88690 0.89912 0.91242 0.92324 0.92971 0.95020 0.95514 0.98044 0.98896 1.03053 1.03279 1.05582 1.07347 1.08596 1.09497 1.09956 1.13618 1.14153 1.15524 1.16216 1.19439 1.21204 1.22245 1.24019 1.24910 1.27340 1.28704 1.29686 1.31960 1.34738 1.39600 1.40942 1.41514 1.44617 1.47122 1.48255 1.51069 1.52493 1.54069 1.54392 1.55711 1.56537 1.57406 1.58236 1.59593 1.60412 1.62121 1.63709 1.65170 1.65807 1.66812 1.67321 1.67716 1.70137 1.70517 1.71169 1.71674 1.74004 1.74966 1.76260 1.76917 1.77620 1.80158 1.81854 1.84626 1.85414 1.85919 1.89181 1.91382 1.92124 1.94838 1.95789 2.00680 2.01357 2.02395 2.05611 2.05966 2.11666 2.14183 2.14905 2.16150 2.17028 2.18986 2.20574 2.24994 2.29241 2.38326 2.43487 2.44636 2.45496 2.47105 2.48662 2.49509 2.51115 2.51225 2.51928 2.54145 2.56543 2.57140 2.58868 2.60762 2.61267 2.62825 2.64413 2.66093 2.71181 2.73662 2.77994 2.79804 2.82197 2.84805 2.86056 2.87357 2.88834 2.92065 2.93739 2.94874 2.97831 2.98473 2.99771 3.00959 3.03725 3.06941 3.07156 3.10729 3.16315 3.23205 3.29232 3.32983 3.36602 3.40149 3.54670 3.61626 3.77350 3.78046 3.79655 3.80024 3.81098 3.81807 3.82435 3.90052 3.99372 4.00092 4.02037 4.13810 4.83976 4.94341 5.04401 5.07266 5.08441 5.10104 5.12661 5.21864 5.43099 5.48760 5.77060 7.14200 7.91626 7.96001 13.90439 13.96206 14.00062 17.34022 17.34197 17.35634 17.42835 17.45480 17.50305 23.83785 23.85664 23.91167 23.93379 23.93832 35.59090 49.87861 49.90285 50.00955 163.26415 189.10486 189.15279 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.244810 -0.182516 -0.290876 -0.082997 -0.121226 -0.471797 -0.085477 -0.461446 -0.084871 -0.382758 -0.364770 -0.309074 0.266165 0.267346 0.327426 0.208146 0.198094 0.199136 0.198145 0.201944 0.202576 0.175526 0.174531 0.173963 -0.00000 -1.7935 -3.8454 5.3896 6.8594 -114.3620 -77.9862 -97.8334 -4.8758 -9.1144 -2.3316 -17.6348 18.7410 -1.1062 -4.8758 -9.1144 -2.3316 -16.6291 -3.6944 30.6087 -9.8113 -19.2916 54.5280 -3.5429 -13.8853 8.6950 -18.2121 -2508.1966 -803.6032 -723.6765 -50.5262 -103.0830 -37.7150 -20.9783 -23.9542 -10.8164 -524.6729 -528.2740 -248.8498 9.2546 23.8487 -8.7858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2024-09-27T00:00:00.000 0 Wavefunction Dimethoate CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2543915 RMSD=4.723e-09 Dipole=1.5995138,1.6446689,1.4211291 Quadrupole=-8.5342703,8.1393507,0.3949196,10.3659376,4.7300547,-6.7806715 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.2090181854 0.2015197375 -1.7120025134 0 -3.0350112067 0.6292350691 0.025773513 0 -1.1054337702 0.4112438704 0.2011536891 0 -0.5850330002 -0.7938261276 1.1334528263 0 -0.2692371156 1.5574906373 0.967199139 0 2.339888388 -1.870308566 -1.0302996845 0 2.4309450904 -0.4875857789 0.7691566115 0 1.5919156701 0.401803882 -1.3184640379 0 2.1503057794 -0.758457126 -0.5142483025 0 -0.915924107 -2.1797462349 0.8499174496 0 -0.392141569 2.9558859549 0.5869812515 0 2.7796800062 -1.5444243986 1.7112777574 0 2.0724311794 0.4130505703 -2.2973275124 0 1.7430060333 1.3647577959 -0.8333987315 0 2.0673708466 0.3771612807 1.1484849511 0 -0.4448749154 -2.4937536799 -0.0828536425 0 -1.998253138 -2.3093563165 0.7967274728 0 -0.5113304398 -2.7505323519 1.6821986748 0 0.3368702922 3.4857760314 1.1955007645 0 -1.3990721038 3.3151536352 0.8026897193 0 -0.1597984283 3.0862235715 -0.4717352979 0 3.6790462188 -2.0658460973 1.3818040877 0 1.9665578793 -2.2698214742 1.8027405417 0 2.9679805958 -1.0916538843 2.6829282733 Gaussian 16 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dimethoate CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1169.1896293103 24 24 24 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 -0.0286356328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.345003 0.000000 2.123137 1.949756 0.000000 3.037880 3.042113 1.610029 0.000000 3.003399 3.065526 1.612431 2.378247 0.000000 3.354715 6.021009 4.311868 3.794180 4.748404 0.000000 3.687875 5.628196 3.692763 3.053296 3.393014 2.271180 0.000000 1.854279 4.823604 3.095969 3.490062 3.166032 2.409356 2.419327 0.000000 2.814708 5.394889 3.532682 3.193470 3.662306 1.240348 1.341364 1.518146 0.000000 3.568414 3.613879 2.677693 1.452810 3.794588 3.772437 3.751195 4.201850 3.644554 0.000000 3.592408 3.565532 2.670740 3.794230 1.454366 5.776828 4.456513 3.753737 4.633907 5.168965 0.000000 4.868212 6.432445 4.604261 3.495508 4.412644 2.795687 1.458121 3.791823 2.442708 3.847475 5.619367 0.000000 2.364818 5.615114 4.042430 4.504322 4.177354 2.624999 3.216054 1.090502 2.134916 5.055493 4.567206 4.516727 0.000000 2.436281 4.910053 3.176963 3.734669 2.707106 3.295557 2.544135 1.088759 2.185358 4.739934 3.017950 4.001676 1.776895 0.000000 3.659943 5.230519 3.311388 2.899428 2.624077 3.142052 1.011862 2.512469 2.015239 3.940427 3.607535 2.125232 3.446003 2.237950 0.000000 3.158204 4.058776 2.992659 2.094946 4.188799 3.006866 3.608458 3.749600 3.151558 1.091123 5.490904 3.810235 4.437368 4.498694 4.008706 0.000000 3.974869 3.210071 2.924637 2.099382 4.239229 4.727606 4.789301 4.971291 4.618927 1.091359 5.508753 4.924446 5.792680 5.491215 4.885735 1.794617 0.000000 4.508504 4.531615 3.541650 2.033532 4.373659 4.032603 3.822507 4.833720 3.984602 1.087283 5.811791 3.505181 5.702693 5.324085 4.088645 1.784870 1.785955 0.000000 4.420171 4.571397 3.538604 4.378213 2.034152 6.136278 4.511599 4.172055 4.921921 5.812664 1.087446 5.615716 4.965245 3.254592 3.558136 6.164421 6.260621 6.312516 0.000000 4.175479 3.239453 2.980061 4.201878 2.095941 6.650466 5.397313 4.683258 5.561179 5.516302 1.090648 6.473253 5.484856 4.043944 4.557148 5.952989 5.656339 6.193074 1.787990 0.000000 3.140414 3.814598 2.915908 4.220455 2.102269 5.579215 4.585180 3.315352 4.485528 5.481690 1.091720 5.903302 3.932110 2.591314 3.863213 5.600772 5.839623 6.231430 1.784936 1.792308 0.000000 5.461651 7.360764 5.515538 4.456690 5.374887 2.765831 2.103330 4.211515 2.764295 4.627054 6.513379 1.090547 4.718278 4.519338 2.936021 4.397164 5.712560 4.256558 6.482697 7.421443 6.687014 0.000000 4.816023 6.047961 4.380676 3.022768 4.510568 2.885325 2.111946 4.125513 2.772440 3.037217 5.860849 1.093496 4.900976 4.495484 2.728503 3.069303 4.090642 2.526963 6.012614 6.596932 6.195309 1.775221 0.000000 5.575037 6.786593 5.001061 3.887606 4.521202 3.845629 2.077457 4.487216 3.316858 4.430416 5.662684 1.088376 5.279118 4.460838 2.307170 4.611184 5.450140 3.982329 5.485257 6.482777 6.098325 1.774145 1.779229 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3381,-.7265,-1.5958;3.0035,.7913,-.2613;1.1839,.2014,.1163;.1475,1.3132,.6474;.9453,-.8161,1.3442;-2.8918,.1268,-1.2892;-2.3852,-.3779,.8664;-1.1814,-1.523,-.8922;-2.2279,-.5121,-.4589;-.1846,2.4888,-.139;1.703,-2.053,1.451;-3.2014,.6901,1.4315;-1.5794,-2.1046,-1.7244;-.8876,-2.1985,-.0904;-1.6761,-.7896,1.4594;-.724,2.1956,-1.041;.7198,3.0434,-.3949;-.8257,3.0926,.4988;1.2819,-2.5767,2.306;2.7571,-1.8323,1.6229;1.582,-2.6547,.5482;-4.2312,.6067,1.0825;-2.8122,1.6714,1.1465;-3.1859,.5987,2.516; 0.9417686 0.4611170 0.4398733 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= 360 RedAO= T EigKep= 1.86D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 370 370 370 371 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25439148954 -1616.25439149 1 1.612669597041e+03 -6.163642353779e+03 1.765548421512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830868285 LenY= 2830729460 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 5.1150 242.39 0.0015 0.000 57 61 -0.21086 58 61 0.12962 59 61 -0.10584 60 61 0.57248 60 62 -0.28053 -1616.06641932 2 Singlet-A 5.2171 237.65 0.0093 0.000 60 61 0.26267 60 62 0.62457 3 Singlet-A 5.4739 226.50 0.0168 0.000 59 62 0.67867 4 Singlet-A 5.5152 224.80 0.0020 0.000 56 61 -0.25079 57 61 -0.32452 58 61 0.35084 59 61 -0.24666 59 62 0.11433 60 61 -0.26660 60 63 0.15601 60 64 -0.10249 5 Singlet-A 5.6213 220.56 0.0455 0.000 56 61 -0.19353 57 61 -0.13520 58 61 0.16361 59 61 0.60727 6 Singlet-A 5.8869 210.61 0.0077 0.000 56 61 -0.12289 56 62 0.18253 57 61 0.12668 57 62 -0.40166 58 61 -0.11611 58 62 0.45309 60 61 0.10196 60 63 0.13743 7 Singlet-A 5.9299 209.08 0.0392 0.000 56 61 0.18932 59 61 0.17265 59 63 0.22352 59 64 -0.13357 59 65 -0.16010 60 63 0.47064 60 64 -0.16364 60 65 -0.21022 8 Singlet-A 6.0766 204.04 0.0155 0.000 56 61 0.50421 57 61 -0.17456 57 62 -0.10344 58 61 0.27986 58 62 0.22705 60 63 -0.17441 9 Singlet-A 6.0926 203.50 0.0327 0.000 57 61 0.30803 57 62 -0.22972 58 61 0.29969 58 62 -0.18086 59 63 0.27260 59 64 -0.19576 59 65 -0.15472 60 63 -0.16059 60 64 -0.11781 10 Singlet-A 6.1398 201.93 0.0284 0.000 56 61 0.10800 57 61 0.21370 57 62 -0.16995 58 61 0.23234 58 62 -0.26000 59 63 -0.26402 59 64 0.19895 59 65 0.15787 60 63 0.29257 60 64 0.13424 60 66 -0.13989 PT8958.800S 2024-09-27T14:44:16.000 -88.87332 -88.82131 -77.20094 -19.17270 -19.17002 -19.10634 -14.34857 -10.28888 -10.22791 -10.22629 -10.21970 -10.19611 -7.95957 -7.90918 -6.68334 -5.92333 -5.91963 -5.91349 -5.87354 -5.86600 -5.86560 -4.84537 -4.84522 -4.84333 -1.09341 -1.05292 -1.04947 -0.93476 -0.81726 -0.77129 -0.72568 -0.71520 -0.69709 -0.66770 -0.59232 -0.57476 -0.52642 -0.52215 -0.50152 -0.49399 -0.47916 -0.46835 -0.45833 -0.44800 -0.44479 -0.43156 -0.42857 -0.40458 -0.39474 -0.38398 -0.37070 -0.36788 -0.34688 -0.32776 -0.31343 -0.29339 -0.27857 -0.27224 -0.26087 -0.25268 -0.02842 -0.02269 -0.00064 0.00825 0.00941 0.01676 0.01885 0.02330 0.03617 0.03916 0.04478 0.04949 0.05672 0.06554 0.06642 0.06912 0.07095 0.07800 0.08253 0.08637 0.08883 0.09248 0.09605 0.10186 0.10983 0.11281 0.11410 0.12020 0.12267 0.13017 0.14062 0.14263 0.15018 0.15504 0.15735 0.16257 0.17022 0.17205 0.17761 0.18183 0.18683 0.19383 0.19942 0.20773 0.21255 0.21531 0.21726 0.22597 0.23002 0.23537 0.23869 0.24653 0.25924 0.26360 0.26528 0.27338 0.27767 0.28194 0.28659 0.29091 0.30012 0.30641 0.31692 0.32188 0.32479 0.32864 0.33693 0.34047 0.34454 0.34880 0.35462 0.35622 0.36561 0.37928 0.38736 0.40289 0.40658 0.41752 0.42450 0.44582 0.44871 0.45345 0.47408 0.48274 0.49153 0.51005 0.51134 0.52883 0.55051 0.56104 0.57111 0.58366 0.59280 0.59671 0.61623 0.63263 0.63541 0.64375 0.65227 0.66109 0.66629 0.68424 0.68865 0.69892 0.70627 0.71594 0.72475 0.72522 0.73420 0.74548 0.75409 0.76891 0.79270 0.79970 0.80933 0.82522 0.84583 0.85381 0.86151 0.87605 0.88690 0.89912 0.91242 0.92324 0.92971 0.95020 0.95514 0.98044 0.98896 1.03053 1.03279 1.05582 1.07347 1.08596 1.09497 1.09956 1.13618 1.14153 1.15524 1.16216 1.19439 1.21204 1.22245 1.24019 1.24910 1.27340 1.28704 1.29686 1.31960 1.34738 1.39600 1.40942 1.41514 1.44617 1.47122 1.48255 1.51069 1.52493 1.54069 1.54392 1.55711 1.56537 1.57406 1.58236 1.59593 1.60412 1.62121 1.63709 1.65170 1.65807 1.66812 1.67321 1.67716 1.70137 1.70517 1.71169 1.71674 1.74004 1.74966 1.76260 1.76917 1.77620 1.80158 1.81854 1.84626 1.85414 1.85919 1.89181 1.91382 1.92124 1.94838 1.95789 2.00680 2.01357 2.02395 2.05611 2.05966 2.11666 2.14183 2.14905 2.16150 2.17028 2.18986 2.20574 2.24994 2.29241 2.38326 2.43487 2.44636 2.45496 2.47105 2.48662 2.49509 2.51115 2.51225 2.51928 2.54145 2.56543 2.57140 2.58868 2.60762 2.61267 2.62825 2.64413 2.66093 2.71181 2.73662 2.77994 2.79804 2.82197 2.84805 2.86056 2.87357 2.88834 2.92065 2.93739 2.94874 2.97831 2.98473 2.99771 3.00959 3.03725 3.06941 3.07156 3.10729 3.16315 3.23205 3.29232 3.32983 3.36602 3.40149 3.54670 3.61626 3.77350 3.78046 3.79655 3.80024 3.81098 3.81807 3.82435 3.90052 3.99372 4.00092 4.02037 4.13810 4.83976 4.94341 5.04401 5.07266 5.08441 5.10104 5.12661 5.21864 5.43099 5.48760 5.77060 7.14200 7.91626 7.96001 13.90439 13.96206 14.00062 17.34022 17.34197 17.35634 17.42835 17.45480 17.50305 23.83785 23.85664 23.91167 23.93379 23.93832 35.59090 49.87861 49.90285 50.00955 163.26415 189.10486 189.15279 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.244810 -0.182516 -0.290876 -0.082997 -0.121226 -0.471797 -0.085477 -0.461446 -0.084871 -0.382758 -0.364770 -0.309074 0.266165 0.267346 0.327426 0.208146 0.198094 0.199136 0.198145 0.201944 0.202576 0.175526 0.174531 0.173963 0.00000 -1.7935 -3.8454 5.3896 6.8594 -114.3620 -77.9862 -97.8334 -4.8758 -9.1144 -2.3316 -17.6348 18.7410 -1.1062 -4.8758 -9.1144 -2.3316 -16.6291 -3.6944 30.6087 -9.8113 -19.2916 54.5280 -3.5429 -13.8853 8.6950 -18.2121 -2508.1966 -803.6032 -723.6765 -50.5262 -103.0830 -37.7150 -20.9783 -23.9542 -10.8164 -524.6729 -528.2740 -248.8498 9.2546 23.8487 -8.7858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2024-09-27T00:00:00.000 0 Electronic spectrum Dimethoate CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2543915 RMSD=4.721e-09 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.2090181854 0.2015197375 -1.7120025134 0 -3.0350112067 0.6292350691 0.025773513 0 -1.1054337702 0.4112438704 0.2011536891 0 -0.5850330002 -0.7938261276 1.1334528263 0 -0.2692371156 1.5574906373 0.967199139 0 2.339888388 -1.870308566 -1.0302996845 0 2.4309450904 -0.4875857789 0.7691566115 0 1.5919156701 0.401803882 -1.3184640379 0 2.1503057794 -0.758457126 -0.5142483025 0 -0.915924107 -2.1797462349 0.8499174496 0 -0.392141569 2.9558859549 0.5869812515 0 2.7796800062 -1.5444243986 1.7112777574 0 2.0724311794 0.4130505703 -2.2973275124 0 1.7430060333 1.3647577959 -0.8333987315 0 2.0673708466 0.3771612807 1.1484849511 0 -0.4448749154 -2.4937536799 -0.0828536425 0 -1.998253138 -2.3093563165 0.7967274728 0 -0.5113304398 -2.7505323519 1.6821986748 0 0.3368702922 3.4857760314 1.1955007645 0 -1.3990721038 3.3151536352 0.8026897193 0 -0.1597984283 3.0862235715 -0.4717352979 0 3.6790462188 -2.0658460973 1.3818040877 0 1.9665578793 -2.2698214742 1.8027405417 0 2.9679805958 -1.0916538843 2.6829282733 Gaussian 16 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.209,.2015,-1.712;-3.035,.6292,.0258;-1.1054,.4112,.2012;-.585,-.7938,1.1335;-.2692,1.5575,.9672;2.3399,-1.8703,-1.0303;2.4309,-.4876,.7692;1.5919,.4018,-1.3185;2.1503,-.7585,-.5142;-.9159,-2.1797,.8499;-.3921,2.9559,.587;2.7797,-1.5444,1.7113;2.0724,.4131,-2.2973;1.743,1.3648,-.8334;2.0674,.3772,1.1485;-.4449,-2.4938,-.0829;-1.9983,-2.3094,.7967;-.5113,-2.7505,1.6822;.3369,3.4858,1.1955;-1.3991,3.3152,.8027;-.1598,3.0862,-.4717;3.679,-2.0658,1.3818;1.9666,-2.2698,1.8027;2.968,-1.0917,2.6829; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimethoate CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 600 A 600 870 672 60 60 1169.1896293103 24 24 24 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 -0.0286356328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.345003 0.000000 2.123137 1.949756 0.000000 3.037880 3.042113 1.610029 0.000000 3.003399 3.065526 1.612431 2.378247 0.000000 3.354715 6.021009 4.311868 3.794180 4.748404 0.000000 3.687875 5.628196 3.692763 3.053296 3.393014 2.271180 0.000000 1.854279 4.823604 3.095969 3.490062 3.166032 2.409356 2.419327 0.000000 2.814708 5.394889 3.532682 3.193470 3.662306 1.240348 1.341364 1.518146 0.000000 3.568414 3.613879 2.677693 1.452810 3.794588 3.772437 3.751195 4.201850 3.644554 0.000000 3.592408 3.565532 2.670740 3.794230 1.454366 5.776828 4.456513 3.753737 4.633907 5.168965 0.000000 4.868212 6.432445 4.604261 3.495508 4.412644 2.795687 1.458121 3.791823 2.442708 3.847475 5.619367 0.000000 2.364818 5.615114 4.042430 4.504322 4.177354 2.624999 3.216054 1.090502 2.134916 5.055493 4.567206 4.516727 0.000000 2.436281 4.910053 3.176963 3.734669 2.707106 3.295557 2.544135 1.088759 2.185358 4.739934 3.017950 4.001676 1.776895 0.000000 3.659943 5.230519 3.311388 2.899428 2.624077 3.142052 1.011862 2.512469 2.015239 3.940427 3.607535 2.125232 3.446003 2.237950 0.000000 3.158204 4.058776 2.992659 2.094946 4.188799 3.006866 3.608458 3.749600 3.151558 1.091123 5.490904 3.810235 4.437368 4.498694 4.008706 0.000000 3.974869 3.210071 2.924637 2.099382 4.239229 4.727606 4.789301 4.971291 4.618927 1.091359 5.508753 4.924446 5.792680 5.491215 4.885735 1.794617 0.000000 4.508504 4.531615 3.541650 2.033532 4.373659 4.032603 3.822507 4.833720 3.984602 1.087283 5.811791 3.505181 5.702693 5.324085 4.088645 1.784870 1.785955 0.000000 4.420171 4.571397 3.538604 4.378213 2.034152 6.136278 4.511599 4.172055 4.921921 5.812664 1.087446 5.615716 4.965245 3.254592 3.558136 6.164421 6.260621 6.312516 0.000000 4.175479 3.239453 2.980061 4.201878 2.095941 6.650466 5.397313 4.683258 5.561179 5.516302 1.090648 6.473253 5.484856 4.043944 4.557148 5.952989 5.656339 6.193074 1.787990 0.000000 3.140414 3.814598 2.915908 4.220455 2.102269 5.579215 4.585180 3.315352 4.485528 5.481690 1.091720 5.903302 3.932110 2.591314 3.863213 5.600772 5.839623 6.231430 1.784936 1.792308 0.000000 5.461651 7.360764 5.515538 4.456690 5.374887 2.765831 2.103330 4.211515 2.764295 4.627054 6.513379 1.090547 4.718278 4.519338 2.936021 4.397164 5.712560 4.256558 6.482697 7.421443 6.687014 0.000000 4.816023 6.047961 4.380676 3.022768 4.510568 2.885325 2.111946 4.125513 2.772440 3.037217 5.860849 1.093496 4.900976 4.495484 2.728503 3.069303 4.090642 2.526963 6.012614 6.596932 6.195309 1.775221 0.000000 5.575037 6.786593 5.001061 3.887606 4.521202 3.845629 2.077457 4.487216 3.316858 4.430416 5.662684 1.088376 5.279118 4.460838 2.307170 4.611184 5.450140 3.982329 5.485257 6.482777 6.098325 1.774145 1.779229 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3381,-.7265,-1.5958;3.0035,.7913,-.2613;1.1839,.2014,.1163;.1475,1.3132,.6474;.9453,-.8161,1.3442;-2.8918,.1268,-1.2892;-2.3852,-.3779,.8664;-1.1814,-1.523,-.8922;-2.2279,-.5121,-.4589;-.1846,2.4888,-.139;1.703,-2.053,1.451;-3.2014,.6901,1.4315;-1.5794,-2.1046,-1.7244;-.8876,-2.1985,-.0904;-1.6761,-.7896,1.4594;-.724,2.1956,-1.041;.7198,3.0434,-.3949;-.8257,3.0926,.4988;1.2819,-2.5767,2.306;2.7571,-1.8323,1.6229;1.582,-2.6547,.5482;-4.2312,.6067,1.0825;-2.8122,1.6714,1.1465;-3.1859,.5987,2.516; 0.9417686 0.4611170 0.4398733 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= 600 RedAO= T EigKep= 1.06D-05 NBF= 600 NBsUse= 600 1.00D-06 EigRej= -1.00D+00 NBFU= 600 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= 665 665 665 665 665 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25790282414 -1616.32515293286 -0.067250108719 -1616.32146847436 0.003684458505 -1616.32769116379 -0.006222689427 -1616.32779999652 -0.000108832736 -1616.32780473360 -0.000004737080 -1616.32780554483 -0.000000811224 -1616.32780561604 -0.000000071211 -1616.32780562642 -0.000000010383 -1616.32780562694 -0.000000000523 -1616.32780562702 -0.000000000074 -1616.32780563 11 1.612401798839e+03 -6.164010270285e+03 1.766110722082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830234997 LenY= 2829782741 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. PT7742.100S 2024-09-27T14:59:49.000 -88.87013 -88.81767 -77.18689 -19.16993 -19.16721 -19.10491 -14.34695 -10.28567 -10.22459 -10.22303 -10.21638 -10.19437 -7.95538 -7.90501 -6.66546 -5.91872 -5.91537 -5.91023 -5.86837 -5.86243 -5.86211 -4.82788 -4.82772 -4.82574 -1.08489 -1.04895 -1.04264 -0.93228 -0.81127 -0.76374 -0.72176 -0.70941 -0.69360 -0.66368 -0.59013 -0.57039 -0.52270 -0.51802 -0.49800 -0.49100 -0.47669 -0.46635 -0.45637 -0.44499 -0.44226 -0.42943 -0.42675 -0.40124 -0.39371 -0.38091 -0.36855 -0.36484 -0.34440 -0.32607 -0.31080 -0.29178 -0.27727 -0.27121 -0.25929 -0.25151 -0.02824 -0.01860 -0.00112 0.00764 0.00869 0.01670 0.01861 0.02182 0.03514 0.03775 0.04350 0.04743 0.05499 0.06332 0.06502 0.06818 0.06866 0.07555 0.08161 0.08352 0.08585 0.08945 0.09457 0.09895 0.10720 0.10996 0.11135 0.11724 0.12104 0.12819 0.13562 0.13740 0.14154 0.14853 0.15250 0.15768 0.16455 0.16675 0.17286 0.17315 0.17994 0.18477 0.19081 0.19711 0.20446 0.20657 0.20928 0.21647 0.21981 0.22168 0.22542 0.23053 0.23554 0.24102 0.24240 0.25045 0.25403 0.26069 0.26404 0.27278 0.27413 0.27728 0.28789 0.29138 0.29198 0.30051 0.30441 0.30839 0.31377 0.31736 0.32244 0.32558 0.32959 0.33391 0.33804 0.34825 0.35124 0.35430 0.35869 0.35986 0.36961 0.37481 0.38052 0.38430 0.39808 0.40957 0.41529 0.42328 0.42604 0.42769 0.43480 0.44384 0.45679 0.46605 0.47457 0.48119 0.48374 0.48494 0.49012 0.50607 0.51182 0.51941 0.52861 0.53050 0.53314 0.54499 0.54949 0.55277 0.55795 0.56481 0.57957 0.58704 0.59015 0.59737 0.60877 0.61315 0.62080 0.62564 0.63599 0.64758 0.65182 0.66306 0.66704 0.67679 0.68501 0.68764 0.68996 0.69650 0.69996 0.71177 0.73056 0.73183 0.74007 0.74955 0.76501 0.76814 0.77075 0.77578 0.79367 0.80452 0.81002 0.81647 0.82322 0.82855 0.84088 0.84928 0.86096 0.86839 0.88868 0.89090 0.89985 0.91372 0.92002 0.92814 0.94351 0.94927 0.95475 0.97527 0.97924 0.98560 0.99404 1.00004 1.01284 1.01399 1.01860 1.03045 1.03965 1.04774 1.05141 1.05461 1.05911 1.06712 1.07397 1.08307 1.08417 1.09347 1.10090 1.10410 1.11222 1.11511 1.12113 1.13386 1.13486 1.13971 1.14583 1.15673 1.16577 1.17546 1.17972 1.18269 1.19164 1.19471 1.20785 1.20879 1.22021 1.22774 1.23777 1.24124 1.24870 1.26169 1.26707 1.27749 1.28173 1.30219 1.30931 1.31858 1.32349 1.33316 1.33462 1.34347 1.35560 1.36331 1.37264 1.37793 1.39046 1.39702 1.41133 1.42634 1.43965 1.44528 1.45484 1.46472 1.47409 1.47899 1.48595 1.49591 1.50939 1.52504 1.53564 1.55942 1.57973 1.58592 1.58974 1.60620 1.63242 1.63400 1.64263 1.67644 1.68084 1.69427 1.70727 1.72889 1.73346 1.73985 1.74863 1.75357 1.77388 1.79917 1.81166 1.82982 1.84803 1.85699 1.86803 1.89103 1.90032 1.91581 1.91723 1.92255 1.93841 1.94039 1.95657 1.97038 1.98035 1.98451 2.00476 2.02290 2.03356 2.03967 2.05918 2.07464 2.07848 2.09402 2.10264 2.10735 2.11857 2.14147 2.15733 2.17048 2.18836 2.19950 2.20898 2.22698 2.25728 2.26598 2.28760 2.29550 2.31092 2.31563 2.32798 2.33955 2.35919 2.39361 2.41733 2.43042 2.44727 2.46272 2.46973 2.50841 2.52549 2.54992 2.60392 2.69449 2.71402 2.72863 2.76948 2.78607 2.79252 2.80645 2.82028 2.83359 2.85763 2.88287 2.90049 2.92170 2.92753 2.94306 2.95212 2.96522 2.97556 3.00240 3.00674 3.02594 3.02815 3.05732 3.06160 3.07061 3.11566 3.12063 3.12334 3.18473 3.23617 3.25028 3.26355 3.27425 3.29540 3.30270 3.31925 3.33417 3.34752 3.35566 3.36294 3.36825 3.37891 3.40623 3.43893 3.44860 3.47668 3.50268 3.53283 3.55426 3.56056 3.56780 3.57860 3.59936 3.60326 3.62323 3.63251 3.64170 3.67364 3.68893 3.70698 3.74695 3.74953 3.76694 3.78851 3.80121 3.82766 3.83444 3.85362 3.87201 3.88855 3.95105 3.95296 4.02559 4.04309 4.06005 4.16082 4.16832 4.18067 4.19442 4.19886 4.21327 4.24253 4.25291 4.25957 4.27480 4.28914 4.29188 4.30620 4.31674 4.32487 4.34590 4.35855 4.42181 4.42381 4.43642 4.44664 4.45346 4.46067 4.46891 4.47134 4.48687 4.49760 4.50627 4.52229 4.53965 4.57361 4.58276 4.59664 4.63905 4.68181 4.70682 4.71628 4.72813 4.75048 4.80067 4.81108 4.83629 4.84091 4.85010 4.89131 4.90450 4.93479 4.95786 4.98316 5.04544 5.06504 5.10909 5.12491 5.13158 5.14834 5.16886 5.24300 5.24791 5.26722 5.28260 5.34446 5.35490 5.40252 5.40512 5.45100 5.47074 5.50136 5.53963 5.55657 5.56992 5.58427 5.59973 5.60566 5.63405 5.65807 5.67166 5.69066 5.73343 5.76887 5.78162 5.80583 5.81334 5.83286 5.84465 5.85474 5.86886 5.99751 6.03465 6.25248 6.26806 6.27608 6.37046 6.42847 6.71224 6.87946 7.14490 7.25965 7.27226 7.27924 7.30976 7.33058 7.34339 7.35368 7.38221 7.43334 7.61268 7.66834 7.76176 7.88076 7.90906 7.93058 7.94204 7.95044 7.95589 7.97687 8.02779 8.05728 8.10748 8.15094 8.17247 8.25983 8.29168 8.37624 10.39976 10.60446 10.79172 11.17029 11.31499 14.19807 14.25770 14.29500 14.38591 14.39413 14.40859 14.42274 14.42757 14.45379 14.45592 14.49980 14.66412 14.70732 14.76175 14.81074 14.84421 14.94758 15.08193 17.44676 17.47992 17.52938 17.75264 17.79471 17.90692 24.26199 24.27784 24.29100 24.36657 25.13805 36.15279 50.11401 50.14065 50.41684 164.04619 189.31058 189.36396 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 S S P O O O N C C C C C H H H H H H H H H H H H -0.509570 -0.672857 1.206261 -0.418128 -0.499791 -0.868893 -0.700127 -0.265388 0.962343 -0.213797 -0.172616 -0.099342 0.190353 0.207996 0.264116 0.199315 0.178279 0.171610 0.171200 0.181028 0.188422 0.159550 0.179510 0.160528 -0.00000 -1.9021 -3.8195 5.5135 6.9717 -113.8620 -77.9561 -96.6296 -4.6470 -9.2317 -2.1047 -17.7128 18.1932 -0.4804 -4.6470 -9.2317 -2.1047 -15.7955 -4.0537 30.8697 -9.8150 -19.1737 53.6949 -3.2681 -13.6356 8.6078 -17.5137 -2499.9076 -806.7367 -718.3938 -47.5526 -102.5268 -35.2128 -18.4787 -23.2433 -10.3528 -524.5306 -526.3855 -248.4642 9.1019 23.1106 -8.2741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2024-09-27T00:00:00.000 0 Single Point Dimethoate CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3278056 RMSD=5.882e-09 Dipole=1.6403821,1.6334472,1.4711775 Quadrupole=-8.5136653,7.6573207,0.8563446,10.3341307,4.8185699,-6.6188309 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.2090181854 0.2015197375 -1.7120025134 0 -3.0350112067 0.6292350691 0.025773513 0 -1.1054337702 0.4112438704 0.2011536891 0 -0.5850330002 -0.7938261276 1.1334528263 0 -0.2692371156 1.5574906373 0.967199139 0 2.339888388 -1.870308566 -1.0302996845 0 2.4309450904 -0.4875857789 0.7691566115 0 1.5919156701 0.401803882 -1.3184640379 0 2.1503057794 -0.758457126 -0.5142483025 0 -0.915924107 -2.1797462349 0.8499174496 0 -0.392141569 2.9558859549 0.5869812515 0 2.7796800062 -1.5444243986 1.7112777574 0 2.0724311794 0.4130505703 -2.2973275124 0 1.7430060333 1.3647577959 -0.8333987315 0 2.0673708466 0.3771612807 1.1484849511 0 -0.4448749154 -2.4937536799 -0.0828536425 0 -1.998253138 -2.3093563165 0.7967274728 0 -0.5113304398 -2.7505323519 1.6821986748 0 0.3368702922 3.4857760314 1.1955007645 0 -1.3990721038 3.3151536352 0.8026897193 0 -0.1597984283 3.0862235715 -0.4717352979 0 3.6790462188 -2.0658460973 1.3818040877 0 1.9665578793 -2.2698214742 1.8027405417 0 2.9679805958 -1.0916538843 2.6829282733