Gaussian 16 GINC-DEPAZ20 APULGAR Optimization Methidathion CONF71 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 78 78 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H11N2O4PS3)] C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 291.24396099999996 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1938,-.1997,-1.7706;-2.6642,-.1595,1.3718;3.6669,.6099,.1966;1.8679,-.0582,.1976;1.5711,-1.4576,.9038;.772,.7703,1.0154;-3.0816,2.1436,.1995;-1.3037,-2.3844,.8216;-1.3073,-.657,-.7097;-1.7717,.6076,-.9161;-.3562,-1.1777,-1.6388;-1.6232,-1.2782,.4584;-2.479,.9865,.0751;2.2977,-2.6303,.5229;.6881,2.1887,.8528;-2.8878,3.0881,-.8607;-.1312,-2.2081,-1.3804;-.7669,-1.1645,-2.6482;3.3632,-2.5069,.7136;2.144,-2.8699,-.5297;1.9136,-3.4434,1.1317;1.5864,2.6749,1.232;-.1693,2.5189,1.4331;.5421,2.4649,-.1915;-1.8323,3.3351,-.9736;-3.4425,3.974,-.5699;-3.2786,2.7025,-1.8013; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245939/Gau-415292.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245939/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/water/CONF71 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=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=2,25=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 Methidathion CONF71 water 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.0853 1.8374 1.7803 1.7404 1.9191 1.5953 1.5988 1.4311 1.4302 1.3106 1.433 1.2074 1.3628 1.4279 1.3603 1.2752 1.0858 1.0899 1.0894 1.0904 1.086 1.0896 1.0866 1.09 1.0899 1.0849 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.9489 88.2397 109.0368 107.3483 107.2404 118.6834 117.5426 95.7769 120.4303 119.7375 116.7128 117.8318 118.3359 123.1528 110.3053 114.4823 110.33 104.1811 109.2266 110.3128 108.054 125.1793 106.8218 127.9766 117.4962 116.2623 126.239 110.9293 111.4361 106.5444 109.3763 109.4208 109.0671 110.7697 106.6723 111.5993 109.2175 109.3116 109.2051 110.9169 105.7113 110.9189 109.7478 109.7699 109.6987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 168.0236 38.2523 -63.7151 53.6586 -70.0237 174.222 179.9966 -1.6078 -179.4324 1.1109 69.0923 -54.9933 179.1945 -75.6153 47.5469 174.191 61.4725 -60.6521 -179.5167 -65.879 175.3661 56.164 178.3306 -2.2736 -60.134 -179.0332 62.1252 -172.092 -1.2355 59.3066 -176.4223 -57.7967 -111.0762 13.1948 131.8204 1.9819 -179.6818 172.3191 -9.3446 -0.2164 -179.6189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 466 A 450 A 720 466 1855.7010353778 27 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= 450 RedAO= T EigKep= 1.35D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Berny optimization. local minimum Step number 22 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00465 0.00700 0.00884 0.01312 0.01343 0.01816 0.01905 0.02646 0.02903 0.03284 0.03414 0.04892 0.06007 0.07406 0.07980 0.10221 0.10252 0.10320 0.10730 0.10804 0.10842 0.12004 0.12220 0.12674 0.13923 0.14515 0.15403 0.15894 0.15943 0.15980 0.16011 0.16047 0.16124 0.16234 0.16623 0.20360 0.21709 0.22802 0.24006 0.24218 0.24673 0.24835 0.25027 0.25164 0.25429 0.25868 0.27678 0.29585 0.30853 0.32533 0.34475 0.34800 0.34838 0.34848 0.34886 0.34909 0.34942 0.35234 0.35270 0.35371 0.35395 0.37294 0.40570 0.40897 0.41717 0.44575 0.51148 0.51379 0.51710 0.53218 0.65145 0.72909 0.77028 1.01837 -5.47324881e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4.00787 3.52568 3.41467 3.32774 3.68302 3.03903 3.04662 2.74675 2.74825 2.50252 2.75106 2.29925 2.61648 2.72266 2.59026 2.42858 2.05299 2.05862 2.06135 2.06275 2.05480 2.06064 2.05503 2.06139 2.06100 2.05354 2.06053 1.79166 1.53304 1.92797 1.86450 1.86295 2.06673 2.04886 1.66660 2.11868 2.11240 2.03521 2.06117 2.06355 2.13848 1.92170 2.00751 1.91741 1.80629 1.88950 1.92304 1.91847 2.18722 1.86758 2.22812 2.04933 2.03726 2.19659 1.92065 1.92853 1.83964 1.92724 1.92630 1.91980 1.92081 1.84188 1.92755 1.92086 1.93114 1.91973 1.91423 1.83001 1.91830 1.93401 1.93174 1.93304 3.00207 0.73222 -1.03517 1.03511 -1.10169 3.13360 3.11820 -0.04700 -3.10682 0.03503 1.18929 -0.99892 3.09782 -1.32492 0.84878 3.04841 1.15519 -0.97767 -3.05102 -1.13740 3.07389 0.99983 3.08445 -0.05742 -1.04351 -3.12088 1.08403 -2.96534 -0.03166 1.01471 -3.11675 -1.01827 -1.90947 0.24225 2.34073 0.05546 -3.11046 2.97936 -0.18656 -0.01076 3.13111 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00005 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00010 -0.00012 -0.00008 0.00010 0.00013 0.00011 -0.00007 -0.00003 -0.00005 0.00007 0.00021 0.00023 0.00022 0.00016 0.00017 0.00021 0.00012 0.00012 0.00013 0.00024 0.00023 0.00024 0.00014 -0.00000 0.00001 0.00001 0.00001 0.00013 0.00007 -0.00009 -0.00011 -0.00011 -0.00003 -0.00005 -0.00004 -0.00002 0.00003 -0.00008 -0.00004 -0.00009 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00005 -0.00003 -0.00006 -0.00008 -0.00006 -0.00008 0.00016 0.00005 0.00015 -0.00009 0.00012 0.00016 0.00013 -0.00001 -0.00003 0.00002 -0.00007 -0.00007 -0.00006 0.00005 0.00005 0.00004 -0.00027 0.00000 0.00021 0.00020 0.00020 -0.00007 -0.00007 -0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00003 -0.00000 -0.00012 0.00000 -0.00011 0.00011 -0.00016 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00003 -0.00007 0.00003 0.00006 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00014 0.00002 0.00007 0.00004 0.00009 0.00002 0.00010 -0.00002 0.00033 0.00039 0.00035 0.00015 0.00015 0.00022 0.00005 0.00005 0.00006 0.00028 0.00028 0.00029 -0.00013 0.00000 0.00022 0.00021 0.00021 0.00006 0.00000 -0.00011 -0.00016 -0.00013 -0.00005 -0.00010 -0.00007 -0.00002 -0.00009 -0.00008 -0.00015 0.00001 -0.00012 4.00792 3.52569 3.41465 3.32773 3.68301 3.03904 3.04661 2.74670 2.74822 2.50254 2.75106 2.29925 2.61649 2.72268 2.59027 2.42857 2.05299 2.05861 2.06135 2.06276 2.05481 2.06064 2.05503 2.06140 2.06100 2.05354 2.06053 1.79162 1.53304 1.92794 1.86442 1.86298 2.06679 2.04887 1.66660 2.11871 2.11243 2.03518 2.06117 2.06353 2.13849 1.92170 2.00749 1.91740 1.80631 1.88949 1.92305 1.91849 2.18722 1.86759 2.22810 2.04933 2.03726 2.19659 1.92066 1.92853 1.83965 1.92723 1.92630 1.91978 1.92083 1.84189 1.92756 1.92085 1.93113 1.91972 1.91424 1.83001 1.91828 1.93401 1.93174 1.93304 3.00192 0.73206 -1.03531 1.03513 -1.10162 3.13364 3.11828 -0.04698 -3.10672 0.03501 1.18962 -0.99853 3.09818 -1.32477 0.84892 3.04863 1.15524 -0.97762 -3.05096 -1.13712 3.07417 1.00012 3.08432 -0.05742 -1.04329 -3.12067 1.08425 -2.96528 -0.03166 1.01460 -3.11691 -1.01841 -1.90952 0.24215 2.34066 0.05544 -3.11055 2.97928 -0.18671 -0.01074 3.13100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001064 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.834514e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1209 1.8657 1.807 1.761 1.949 1.6082 1.6122 1.4535 1.4543 1.3243 1.4558 1.2167 1.3846 1.4408 1.3707 1.2852 1.0864 1.0894 1.0908 1.0916 1.0874 1.0904 1.0875 1.0908 1.0906 1.0867 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.6547 87.8367 110.4643 106.8277 106.7394 118.4149 117.3912 95.4891 121.3915 121.0318 116.6088 118.0965 118.2326 122.5261 110.1051 115.022 109.8596 103.4928 108.2606 110.1822 109.9201 125.3183 107.0042 127.6618 117.4182 116.7263 125.8555 110.0451 110.4965 105.4035 110.4226 110.3691 109.9962 110.0543 105.5322 110.4407 110.0571 110.6462 109.9922 109.6774 104.8518 109.9104 110.8107 110.6804 110.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 172.0057 41.9529 -59.3106 59.3072 -63.1219 179.5423 178.6594 -2.6928 -178.0078 2.0069 68.1413 -57.2341 177.4922 -75.9125 48.6314 174.6608 66.1876 -56.0165 -174.8105 -65.1684 176.1208 57.2862 176.7261 -3.2901 -59.7885 -178.8132 62.1106 -169.9014 -1.8143 58.1388 -178.5766 -58.3427 -109.4046 13.88 134.1139 3.1776 -178.2162 170.7049 -10.6889 -0.6165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360625690 PCM SMD-Coulomb. 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4.228737 2.699547 5.844332 3.942114 3.098265 3.537786 4.952132 0.000000 2.798323 2.567611 5.314530 3.445392 3.574676 3.053244 3.474010 2.323188 0.000000 3.236638 2.605414 5.672630 4.012105 4.570032 3.338692 2.323588 3.525968 1.384584 0.000000 1.865711 3.969128 4.852002 3.116524 3.238279 3.433991 4.718847 2.906722 1.440769 2.423197 0.000000 3.780825 1.806968 5.674011 3.741730 3.410698 3.065862 3.766532 1.216708 1.370707 2.364631 2.465435 0.000000 4.318395 1.760966 6.253059 4.614269 5.081611 3.517862 1.324275 3.680742 2.189063 1.285150 3.516608 2.475057 0.000000 3.558249 5.952966 3.608005 2.670979 1.453517 3.800186 7.505412 3.857198 4.507002 5.638052 3.792709 4.417354 6.302452 0.000000 3.644610 3.877343 3.509316 2.670506 3.796974 1.454311 3.817240 4.685040 3.719297 3.430483 4.270299 3.939498 3.401728 5.169547 0.000000 5.346316 3.996096 7.174463 5.964262 6.884958 4.969790 1.455798 5.998493 4.111214 2.742262 5.069967 4.782762 2.366438 8.102420 4.195086 0.000000 2.457289 4.284454 5.023121 3.271273 2.863320 3.759040 5.523482 2.482417 2.058391 3.316089 1.086394 2.535010 4.243442 3.126641 4.857495 6.036121 0.000000 2.369822 4.610422 5.643020 4.058093 4.270476 4.417198 4.999615 3.738028 2.084599 2.705707 1.089374 3.247649 3.912850 4.655938 5.078415 5.140345 1.781416 0.000000 4.118051 6.811308 3.285783 2.983518 2.095114 4.243336 8.257112 4.864291 5.439271 6.469807 4.707795 5.381375 7.118396 1.090819 5.512242 8.793552 4.140977 5.548758 0.000000 3.089074 6.176584 3.891314 2.916838 2.101265 4.196169 7.530636 4.053803 4.326883 5.459612 3.315235 4.508811 6.308387 1.091562 5.484027 7.995015 2.633506 3.998167 1.792306 0.000000 4.405052 6.000271 4.598571 3.536430 2.033385 4.378174 7.863960 3.629368 4.807839 6.056567 4.237100 4.454102 6.614499 1.087355 5.815030 8.607116 3.383565 5.091904 1.788272 1.784824 0.000000 4.231382 4.880784 3.170963 2.973433 4.186162 2.095638 4.766006 5.565329 4.746597 4.491922 5.147590 4.935338 4.469686 5.482107 1.090445 5.026730 5.676126 5.964400 5.616276 5.882482 6.191923 0.000000 4.468740 3.302878 4.520922 3.540267 4.386269 2.035833 3.242765 4.657949 3.864397 3.450269 4.730385 3.845064 3.014101 5.823304 1.087473 3.871234 5.300622 5.527626 6.247817 6.200566 6.321924 1.784669 0.000000 3.218247 4.100910 3.749573 2.921742 4.235727 2.100723 3.478476 4.983366 3.506572 2.945577 3.955022 4.086720 3.152543 5.505705 1.090843 3.517314 4.736873 4.580327 5.901845 5.611078 6.233052 1.793833 1.784288 0.000000 4.720717 4.306479 6.313142 5.298356 6.407861 4.418566 2.092390 6.031842 4.053454 2.735802 4.815855 4.847252 2.659087 7.618822 3.503428 1.090636 5.821796 4.956423 8.213777 7.512406 8.234100 4.235683 3.398253 2.676971 0.000000 6.378029 4.669932 7.979080 6.875303 7.822629 5.779495 2.027614 6.904224 5.142280 3.793866 6.148437 5.696518 3.226317 9.087558 4.848450 1.086684 7.100574 6.221551 9.748987 9.028380 9.583842 5.565730 4.390044 4.245974 1.792348 0.000000 5.358660 4.357360 7.620535 6.325129 7.180636 5.520541 2.095102 6.111020 4.075552 2.730260 4.905510 4.910427 2.678624 8.279624 4.934445 1.090385 5.894920 4.750764 9.034576 8.039381 8.768645 5.820528 4.731301 4.164723 1.793984 1.791539 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2047,-.4187,1.7696;-2.5376,1.1407,-1.2022;3.3137,-1.7188,-.4773;1.8805,-.4193,-.2407;2.164,1.1133,-.637;.573,-.5796,-1.1701;-3.6596,-1.0503,-.2311;-.4741,2.7319,-.4969;-1.0634,.966,.8928;-1.9236,-.1139,.9971;.0447,1.042,1.8104;-1.1574,1.7649,-.217;-2.7198,-.1436,-.0113;3.2551,1.8615,-.0351;-.0912,-1.8653,-1.3144;-3.7465,-2.1445,.7252;.5948,1.956,1.6049;-.3179,1.05,2.8377;4.2126,1.4387,-.3423;3.1679,1.856,1.053;3.1514,2.8764,-.4113;.5692,-2.5731,-1.8163;-.9678,-1.673,-1.9286;-.3958,-2.2483,-.3394;-2.8034,-2.692,.7435;-4.5513,-2.7742,.3556;-3.9846,-1.7544,1.7152; 0.5847319 0.2703263 0.2375615 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= 461 461 461 461 461 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.60D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 461 461 461 461 461 MxSgAt= 27 MxSgA2= 27. 1 -1.94017659e+00 -8.17435420e-01 1.39005063e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004399341 0.002646165 -0.012463395 -0.007205339 0.000185373 0.013461635 0.015779137 0.006027784 0.001514001 -0.002681282 -0.002044707 -0.000854245 -0.004917752 -0.000008503 0.005400589 -0.004745611 -0.004492914 0.005018413 -0.006318907 0.007070069 0.006559031 0.005760955 -0.017414950 0.004977375 0.002162064 -0.006554297 -0.002859570 0.002149312 0.009224491 -0.014052022 -0.000857629 -0.007928482 -0.005675414 -0.002868657 0.004822595 -0.000968044 -0.002040130 -0.001677111 0.005314068 0.005308544 -0.011641737 -0.002144215 -0.002479676 0.014035154 0.000433941 0.000848306 0.009733366 -0.008366763 0.000172173 -0.000105064 0.002699851 -0.000072468 0.001409573 -0.000674752 0.001389694 0.001050531 0.000901196 -0.001181431 0.000817045 -0.001482286 -0.001442416 -0.000167052 0.001333434 0.001384783 -0.000296242 0.001070525 -0.001486926 -0.001005654 0.000664880 -0.000663236 -0.001417543 -0.001717524 0.001537244 -0.001078377 0.001106711 -0.001195375 0.000891169 0.001446487 -0.000734716 -0.002080684 -0.000643907 0.017414950 0.005468023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2181.95417141121 -2181.95417185761 -0.000000446399 -2181.95417186082 -0.000000003206 -2181.95417186291 -0.000000002090 -2181.95417186295 -0.000000000042 -2181.95417186310 -0.000000000147 -2181.95417186301 0.000000000089 -2181.95417186 7 2.177323876783e+03 -8.830804177083e+03 2.638821123810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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) PT78279.600S 2024-05-16T20:13:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.243564 0.196569 -0.206826 -0.277389 -0.090748 -0.077262 -0.100703 -0.406017 0.386327 -0.214255 -0.468238 -0.136778 -0.047978 -0.394177 -0.427558 -0.279056 0.265162 0.250055 0.202285 0.201679 0.197562 0.208866 0.206521 0.202792 0.188085 0.192349 0.185167 -0.00000 -88.90099 -88.87184 -88.82186 -77.20182 -19.19320 -19.17186 -19.17158 -19.13343 -14.41533 -14.36498 -10.32898 -10.31635 -10.25899 -10.22781 -10.22704 -10.22654 -7.98786 -7.95848 -7.90974 -6.68414 -5.95082 -5.94781 -5.94258 -5.92222 -5.91843 -5.91245 -5.87409 -5.86648 -5.86624 -4.84614 -4.84602 -4.84419 -1.12164 -1.09563 -1.09138 -1.05060 -1.04575 -0.88953 -0.82280 -0.80120 -0.76492 -0.73408 -0.71977 -0.69795 -0.68333 -0.65106 -0.58743 -0.57248 -0.54019 -0.53003 -0.52493 -0.51653 -0.49277 -0.48636 -0.48255 -0.47245 -0.46762 -0.45171 -0.44679 -0.44593 -0.43843 -0.42464 -0.40860 -0.39844 -0.38952 -0.38006 -0.36875 -0.35651 -0.34328 -0.33960 -0.32810 -0.31392 -0.30451 -0.30059 -0.28528 -0.26310 -0.25630 -0.24825 -0.03334 -0.02766 -0.01925 -0.01528 0.00065 0.00430 0.00953 0.01413 0.01518 0.01851 0.03205 0.03439 0.03632 0.04286 0.04640 0.05076 0.05789 0.06108 0.06484 0.06801 0.07123 0.07603 0.08037 0.08186 0.08913 0.09028 0.09324 0.09396 0.10169 0.10567 0.10781 0.11039 0.11133 0.11387 0.11757 0.12486 0.13207 0.13770 0.13838 0.13931 0.14888 0.15140 0.15567 0.15796 0.16378 0.16867 0.17436 0.17663 0.17928 0.18195 0.18485 0.19564 0.19828 0.20137 0.20684 0.21339 0.21569 0.22055 0.22433 0.22952 0.23106 0.23402 0.23861 0.24102 0.24943 0.26006 0.26235 0.26665 0.27212 0.27718 0.28242 0.28528 0.28726 0.29208 0.29869 0.30229 0.30552 0.30934 0.31421 0.32185 0.32648 0.33235 0.33896 0.33984 0.34651 0.34756 0.35045 0.35475 0.35740 0.35980 0.36769 0.37327 0.37697 0.38172 0.38725 0.39139 0.41113 0.41350 0.42338 0.42897 0.44648 0.45548 0.46059 0.46845 0.47450 0.48212 0.48804 0.49867 0.50849 0.52884 0.53410 0.54861 0.55893 0.57057 0.57861 0.57986 0.59157 0.60292 0.61958 0.63105 0.63911 0.64192 0.64852 0.65917 0.66543 0.67844 0.68306 0.69478 0.69996 0.70696 0.71114 0.72317 0.72411 0.73649 0.74260 0.74766 0.75123 0.76561 0.78820 0.80217 0.81193 0.82320 0.82458 0.83393 0.85560 0.85857 0.86834 0.87088 0.87809 0.88227 0.88754 0.90467 0.91311 0.92470 0.92923 0.95296 0.95667 0.96569 0.97813 0.98497 1.00045 1.01085 1.01499 1.03051 1.05651 1.06963 1.07850 1.08622 1.08925 1.09564 1.10758 1.11414 1.12434 1.14236 1.16607 1.17140 1.19596 1.21513 1.21735 1.22981 1.24631 1.25979 1.26545 1.28620 1.29340 1.29731 1.32165 1.34584 1.35388 1.37908 1.39325 1.41523 1.42442 1.44170 1.44738 1.45785 1.47141 1.48977 1.50714 1.54003 1.54359 1.54678 1.56466 1.57468 1.58303 1.59592 1.60831 1.61107 1.61923 1.63632 1.65290 1.66218 1.66907 1.67627 1.68874 1.69283 1.70710 1.71260 1.72345 1.72856 1.73535 1.75243 1.76107 1.76951 1.78023 1.78559 1.80085 1.81179 1.82043 1.84795 1.85300 1.88713 1.88942 1.89424 1.90979 1.92227 1.95262 1.97469 1.99909 2.00609 2.00824 2.02929 2.04654 2.05468 2.06808 2.11584 2.13171 2.14371 2.15102 2.17589 2.19768 2.20761 2.21782 2.29267 2.33849 2.38311 2.43721 2.44677 2.46021 2.46830 2.47788 2.49014 2.50012 2.50474 2.51984 2.52110 2.53736 2.54477 2.55629 2.57900 2.60826 2.61713 2.64015 2.67475 2.69505 2.71623 2.72794 2.77027 2.78227 2.79208 2.80860 2.81164 2.83314 2.85681 2.86332 2.89127 2.91274 2.92662 2.95540 2.97719 2.98390 3.01756 3.02848 3.03824 3.04943 3.06449 3.08147 3.11280 3.12759 3.18374 3.19669 3.21560 3.27858 3.31388 3.33986 3.35606 3.40096 3.46743 3.49078 3.60991 3.75700 3.77888 3.78991 3.79939 3.80649 3.81455 3.82148 3.87254 3.90378 3.96596 3.99803 4.01082 4.01854 4.04565 4.15487 4.52407 4.85162 5.00742 5.04625 5.07024 5.09284 5.10741 5.15213 5.16346 5.21918 5.38677 5.43226 5.49389 5.68565 5.82617 7.14761 7.92042 7.94693 7.97547 13.90739 13.96373 14.00523 17.29741 17.34118 17.35731 17.35932 17.42855 17.44815 17.46018 17.49113 17.50606 23.80806 23.84080 23.84578 23.90587 23.91577 23.94295 35.48406 35.56701 49.88151 49.90308 49.90724 50.01355 163.27099 189.10991 189.12242 189.16558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.260897 0.212134 -0.197804 -0.315471 -0.112204 -0.111526 -0.112104 -0.390607 0.446259 -0.282370 -0.507102 -0.145472 -0.023898 -0.366091 -0.411967 -0.269540 0.264946 0.251449 0.204207 0.199176 0.199594 0.214485 0.211383 0.206974 0.191244 0.194965 0.188442 -0.00000 -1.97193793e+00 -6.87134345e-01 1.50134103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0122 -1.7465 3.8160 6.5371 -119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607 2.2689 -2.3276 0.0587 24.2475 -0.1338 8.5607 -67.3387 -35.0546 9.0134 -26.1841 23.1048 19.7472 -19.0071 8.5980 10.7773 8.7112 -3958.3080 -1628.7212 -872.5582 359.6578 -60.1205 192.8675 32.4762 -1.6554 29.7192 -821.9409 -844.1573 -400.1684 -42.0279 -15.1507 25.8221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2181.9541719 3.464E-9 6.864E-6 -9.6547567,11.5510418,-1.8962851,-14.3837855,4.8058272,4.8292049 C01 [X(C6H11N2O4P1S3)] -1.6987243 1.0659486 -1.6102195 -0.000000471 -0.000003394 -0.000011990 0.000006390 0.000001202 0.000001401 0.000001064 0.000004883 -0.000008503 -0.000003660 0.000002534 0.000026756 -0.000000284 -0.000005053 -0.000018889 0.000007938 0.000004830 -0.000005271 -0.000012331 -0.000002025 0.000003828 0.000000933 0.000002032 0.000003366 -0.000001166 -0.000003870 0.000010174 -0.000007968 0.000004136 0.000009491 -0.000005101 -0.000007763 -0.000001310 0.000005181 0.000008712 0.000004089 0.000007819 -0.000016987 -0.000011934 0.000000572 0.000015413 0.000014679 0.000000104 -0.000002424 -0.000005158 0.000005303 0.000000474 -0.000006985 0.000002098 -0.000000104 0.000006962 -0.000002205 -0.000005291 0.000006070 0.000003013 0.000004015 0.000000280 0.000002032 0.000000095 0.000002605 0.000005087 0.000003162 0.000004809 -0.000000612 0.000004852 -0.000007498 0.000001233 0.000004153 -0.000003883 -0.000001471 0.000001761 -0.000004323 -0.000005241 -0.000004065 -0.000005797 -0.000002553 -0.000004507 -0.000002797 -0.000005705 -0.000006769 -0.000000173 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1927,-.1944,-1.7578;-2.7263,.0349,1.3818;3.7033,.6582,.281;1.9149,-.115,.2347;1.6967,-1.5772,.8676;.7722,.6059,1.1144;-3.1077,2.3013,.07;-1.3297,-2.2353,.9541;-1.3652,-.6039,-.6996;-1.8275,.6708,-.9796;-.3826,-1.1786,-1.5827;-1.6694,-1.1506,.5201;-2.527,1.1129,.0037;2.4561,-2.7253,.4008;.5727,2.045,1.0499;-2.871,3.2059,-1.0458;-.1543,-2.1811,-1.2318;-.7704,-1.2208,-2.5999;3.5112,-2.6014,.6483;2.33,-2.8548,-.6757;2.0412,-3.5802,.9293;1.449,2.5619,1.4424;-.292,2.2476,1.6776;.37,2.356,.0242;-1.8022,3.4018,-1.1393;-3.4088,4.114,-.787;-3.265,2.7722,-1.9654; Gaussian 16 GINC-DEPAZ20 APULGAR Optimization Methidathion CONF71 water EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1927,-.1944,-1.7578;-2.7263,.0349,1.3818;3.7033,.6582,.281;1.9149,-.115,.2347;1.6967,-1.5772,.8676;.7722,.6059,1.1144;-3.1077,2.3013,.07;-1.3297,-2.2353,.9541;-1.3652,-.6039,-.6996;-1.8275,.6708,-.9796;-.3826,-1.1786,-1.5827;-1.6694,-1.1506,.5201;-2.527,1.1129,.0037;2.4561,-2.7253,.4008;.5727,2.045,1.0499;-2.871,3.2059,-1.0458;-.1543,-2.1811,-1.2318;-.7704,-1.2208,-2.5999;3.5112,-2.6014,.6483;2.33,-2.8548,-.6757;2.0412,-3.5802,.9293;1.449,2.5619,1.4424;-.292,2.2475,1.6776;.37,2.356,.0242;-1.8022,3.4018,-1.1393;-3.4088,4.114,-.787;-3.265,2.7722,-1.9654; Optimization Methidathion CONF71 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 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/water/CONF71/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1209 1.8657 1.807 1.761 1.949 1.6082 1.6122 1.4535 1.4543 1.3243 1.4558 1.2167 1.3846 1.4408 1.3707 1.2852 1.0864 1.0894 1.0908 1.0916 1.0874 1.0904 1.0875 1.0908 1.0906 1.0867 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.6547 87.8367 110.4643 106.8277 106.7394 118.4149 117.3912 95.4891 121.3915 121.0318 116.6088 118.0965 118.2326 122.5261 110.1051 115.022 109.8596 103.4928 108.2606 110.1822 109.9201 125.3183 107.0042 127.6618 117.4182 116.7263 125.8555 110.0451 110.4965 105.4035 110.4226 110.3691 109.9962 110.0543 105.5322 110.4407 110.0571 110.6462 109.9922 109.6774 104.8518 109.9104 110.8107 110.6804 110.7548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 172.0057 41.9529 -59.3106 59.3072 -63.1219 179.5423 178.6594 -2.6928 -178.0078 2.0069 68.1413 -57.2341 177.4922 -75.9125 48.6314 174.6608 66.1876 -56.0165 -174.8105 -65.1684 176.1208 57.2862 176.7261 -3.2901 -59.7885 -178.8132 62.1106 -169.9014 -1.8143 58.1388 -178.5766 -58.3427 -109.4046 13.88 134.1139 3.1776 -178.2162 170.7049 -10.6889 -0.6165 179.3997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00315 0.00419 0.00502 0.00708 0.00830 0.01043 0.01195 0.01220 0.02030 0.03159 0.04000 0.04191 0.05087 0.05715 0.07370 0.08208 0.08243 0.08245 0.08255 0.08273 0.08379 0.08859 0.10300 0.10498 0.10779 0.12248 0.12306 0.12646 0.12926 0.13676 0.14054 0.14202 0.15711 0.16124 0.17677 0.17930 0.18619 0.18802 0.18860 0.18945 0.19029 0.19131 0.19419 0.19932 0.22010 0.22615 0.23741 0.26022 0.26239 0.27146 0.29442 0.30666 0.31793 0.32156 0.33771 0.33914 0.33969 0.34027 0.34356 0.34439 0.34639 0.34722 0.35210 0.35504 0.35617 0.36049 0.36640 0.39202 0.39410 0.40672 0.48134 0.62358 0.75642 0.80317 Angle between quadratic step and forces= 68.41 degrees. 1 2 0.00042852 0.00000021 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4.00787 3.52568 3.41467 3.32774 3.68302 3.03903 3.04662 2.74675 2.74825 2.50252 2.75106 2.29925 2.61648 2.72266 2.59026 2.42858 2.05299 2.05862 2.06135 2.06275 2.05480 2.06064 2.05503 2.06139 2.06100 2.05354 2.06053 1.79166 1.53304 1.92797 1.86450 1.86295 2.06673 2.04886 1.66660 2.11868 2.11240 2.03521 2.06117 2.06355 2.13848 1.92170 2.00751 1.91741 1.80629 1.88950 1.92304 1.91847 2.18722 1.86758 2.22812 2.04933 2.03726 2.19659 1.92065 1.92853 1.83964 1.92724 1.92630 1.91980 1.92081 1.84188 1.92755 1.92086 1.93114 1.91973 1.91423 1.83001 1.91830 1.93401 1.93174 1.93304 3.00207 0.73222 -1.03517 1.03511 -1.10169 3.13360 3.11820 -0.04700 -3.10682 0.03503 1.18929 -0.99892 3.09782 -1.32492 0.84878 3.04841 1.15519 -0.97767 -3.05102 -1.13740 3.07389 0.99983 3.08445 -0.05742 -1.04351 -3.12088 1.08403 -2.96534 -0.03166 1.01471 -3.11675 -1.01827 -1.90947 0.24225 2.34073 0.05546 -3.11046 2.97936 -0.18656 -0.01076 3.13111 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 -0.00004 -0.00005 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00011 -0.00001 0.00001 -0.00016 0.00003 0.00007 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00015 -0.00012 -0.00012 0.00021 0.00029 0.00024 0.00011 0.00006 0.00003 -0.00005 0.00094 0.00102 0.00095 0.00019 0.00023 0.00034 -0.00011 -0.00010 -0.00010 0.00017 0.00017 0.00016 -0.00044 -0.00036 0.00058 0.00057 0.00059 0.00000 0.00004 -0.00009 -0.00018 -0.00014 -0.00013 -0.00022 -0.00018 -0.00007 -0.00012 -0.00003 -0.00008 0.00002 -0.00007 0.00010 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 -0.00004 -0.00005 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00011 -0.00001 0.00001 -0.00016 0.00003 0.00007 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00015 -0.00012 -0.00012 0.00021 0.00029 0.00024 0.00011 0.00006 0.00003 -0.00005 0.00094 0.00102 0.00095 0.00019 0.00023 0.00034 -0.00011 -0.00010 -0.00010 0.00017 0.00017 0.00016 -0.00044 -0.00036 0.00058 0.00057 0.00059 0.00000 0.00004 -0.00009 -0.00018 -0.00014 -0.00013 -0.00022 -0.00018 -0.00007 -0.00012 -0.00003 -0.00008 0.00002 -0.00007 4.00798 3.52568 3.41465 3.32773 3.68301 3.03901 3.04658 2.74670 2.74824 2.50254 2.75108 2.29925 2.61649 2.72268 2.59024 2.42856 2.05298 2.05861 2.06135 2.06276 2.05481 2.06064 2.05502 2.06139 2.06100 2.05353 2.06053 1.79155 1.53303 1.92798 1.86434 1.86298 2.06679 2.04886 1.66664 2.11866 2.11241 2.03518 2.06118 2.06354 2.13849 1.92169 2.00748 1.91736 1.80634 1.88949 1.92305 1.91850 2.18721 1.86759 2.22811 2.04932 2.03727 2.19660 1.92067 1.92852 1.83966 1.92723 1.92629 1.91979 1.92082 1.84189 1.92756 1.92085 1.93113 1.91973 1.91425 1.83000 1.91827 1.93401 1.93175 1.93304 3.00192 0.73210 -1.03528 1.03532 -1.10140 3.13384 3.11830 -0.04694 -3.10679 0.03498 1.19023 -0.99791 3.09878 -1.32473 0.84901 3.04874 1.15508 -0.97777 -3.05111 -1.13724 3.07406 1.00000 3.08401 -0.05778 -1.04293 -3.12031 1.08462 -2.96534 -0.03162 1.01463 -3.11693 -1.01841 -1.90960 0.24203 2.34055 0.05539 -3.11058 2.97933 -0.18663 -0.01074 3.13104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002402 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.621058e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1832.7305597742 27 27 27 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 -0.0358925754 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.026760 0.000000 3.344688 6.552835 0.000000 2.120876 4.783129 1.948968 0.000000 3.009846 4.735574 3.060666 1.608186 0.000000 3.011135 3.554793 3.047757 1.612201 2.383584 0.000000 5.297472 2.646203 7.009582 5.575981 6.225800 4.360998 0.000000 4.228737 2.699547 5.844332 3.942114 3.098265 3.537786 4.952132 0.000000 2.798323 2.567611 5.314530 3.445392 3.574676 3.053244 3.474010 2.323188 0.000000 3.236638 2.605414 5.672630 4.012105 4.570032 3.338692 2.323588 3.525968 1.384584 0.000000 1.865711 3.969128 4.852002 3.116524 3.238279 3.433991 4.718847 2.906722 1.440769 2.423197 0.000000 3.780825 1.806968 5.674011 3.741730 3.410698 3.065862 3.766532 1.216708 1.370707 2.364631 2.465435 0.000000 4.318395 1.760966 6.253059 4.614269 5.081611 3.517862 1.324275 3.680742 2.189063 1.285150 3.516608 2.475057 0.000000 3.558249 5.952966 3.608005 2.670979 1.453517 3.800186 7.505412 3.857198 4.507002 5.638052 3.792709 4.417354 6.302452 0.000000 3.644610 3.877343 3.509316 2.670506 3.796974 1.454311 3.817240 4.685040 3.719297 3.430483 4.270299 3.939498 3.401728 5.169547 0.000000 5.346316 3.996096 7.174463 5.964262 6.884958 4.969790 1.455798 5.998493 4.111214 2.742262 5.069967 4.782762 2.366438 8.102420 4.195086 0.000000 2.457289 4.284454 5.023121 3.271273 2.863320 3.759040 5.523482 2.482417 2.058391 3.316089 1.086394 2.535010 4.243442 3.126641 4.857495 6.036121 0.000000 2.369822 4.610422 5.643020 4.058093 4.270476 4.417198 4.999615 3.738028 2.084599 2.705707 1.089374 3.247649 3.912850 4.655938 5.078415 5.140345 1.781416 0.000000 4.118051 6.811308 3.285783 2.983518 2.095114 4.243336 8.257112 4.864291 5.439271 6.469807 4.707795 5.381375 7.118396 1.090819 5.512242 8.793552 4.140977 5.548758 0.000000 3.089074 6.176584 3.891314 2.916838 2.101265 4.196169 7.530636 4.053803 4.326883 5.459612 3.315235 4.508811 6.308387 1.091562 5.484027 7.995015 2.633506 3.998167 1.792306 0.000000 4.405052 6.000271 4.598571 3.536430 2.033385 4.378174 7.863960 3.629368 4.807839 6.056567 4.237100 4.454102 6.614499 1.087355 5.815030 8.607116 3.383565 5.091904 1.788272 1.784824 0.000000 4.231382 4.880784 3.170963 2.973433 4.186162 2.095638 4.766006 5.565329 4.746597 4.491922 5.147590 4.935338 4.469686 5.482107 1.090445 5.026730 5.676126 5.964400 5.616276 5.882482 6.191923 0.000000 4.468740 3.302878 4.520922 3.540267 4.386269 2.035833 3.242765 4.657949 3.864397 3.450269 4.730385 3.845064 3.014101 5.823304 1.087473 3.871234 5.300622 5.527626 6.247817 6.200566 6.321924 1.784669 0.000000 3.218247 4.100910 3.749573 2.921742 4.235727 2.100723 3.478476 4.983366 3.506572 2.945577 3.955022 4.086720 3.152543 5.505705 1.090843 3.517314 4.736873 4.580327 5.901845 5.611078 6.233052 1.793833 1.784288 0.000000 4.720717 4.306479 6.313142 5.298356 6.407861 4.418566 2.092390 6.031842 4.053454 2.735802 4.815855 4.847252 2.659087 7.618822 3.503428 1.090636 5.821796 4.956423 8.213777 7.512406 8.234100 4.235683 3.398253 2.676971 0.000000 6.378029 4.669932 7.979080 6.875303 7.822629 5.779495 2.027614 6.904224 5.142280 3.793866 6.148437 5.696518 3.226317 9.087558 4.848450 1.086684 7.100574 6.221551 9.748987 9.028380 9.583842 5.565730 4.390044 4.245974 1.792348 0.000000 5.358660 4.357360 7.620535 6.325129 7.180636 5.520541 2.095102 6.111020 4.075552 2.730260 4.905510 4.910427 2.678624 8.279624 4.934445 1.090385 5.894920 4.750764 9.034576 8.039381 8.768645 5.820528 4.731301 4.164723 1.793984 1.791539 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2047,-.4187,1.7696;-2.5376,1.1407,-1.2022;3.3137,-1.7188,-.4773;1.8805,-.4193,-.2407;2.164,1.1133,-.637;.573,-.5796,-1.1701;-3.6596,-1.0503,-.2311;-.4741,2.7319,-.4969;-1.0634,.966,.8928;-1.9236,-.1139,.9971;.0447,1.042,1.8104;-1.1574,1.7649,-.217;-2.7198,-.1436,-.0113;3.2551,1.8615,-.0351;-.0912,-1.8653,-1.3144;-3.7465,-2.1445,.7252;.5948,1.956,1.6049;-.3179,1.05,2.8377;4.2126,1.4387,-.3423;3.1679,1.856,1.053;3.1514,2.8764,-.4113;.5692,-2.5731,-1.8163;-.9678,-1.673,-1.9286;-.3958,-2.2483,-.3394;-2.8034,-2.692,.7435;-4.5513,-2.7742,.3556;-3.9846,-1.7544,1.7152; 0.5847319 0.2703263 0.2375615 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= 450 RedAO= T EigKep= 1.60D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 463 463 463 463 463 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95417186295 -2181.95417186 1 2.177323875444e+03 -8.830804174708e+03 2.638821122775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.45D-14 1.19D-09 XBig12= 1.88D+02 4.40D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.45D-14 1.19D-09 XBig12= 4.89D+01 1.31D+00. 81 vectors produced by pass 2 Test12= 3.45D-14 1.19D-09 XBig12= 6.30D-01 9.02D-02. 81 vectors produced by pass 3 Test12= 3.45D-14 1.19D-09 XBig12= 5.91D-03 8.57D-03. 81 vectors produced by pass 4 Test12= 3.45D-14 1.19D-09 XBig12= 2.59D-05 4.22D-04. 75 vectors produced by pass 5 Test12= 3.45D-14 1.19D-09 XBig12= 5.27D-08 1.82D-05. 35 vectors produced by pass 6 Test12= 3.45D-14 1.19D-09 XBig12= 8.22D-11 7.38D-07. 3 vectors produced by pass 7 Test12= 3.45D-14 1.19D-09 XBig12= 1.29D-13 4.69D-08. 3 vectors produced by pass 8 Test12= 3.45D-14 1.19D-09 XBig12= 2.47D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 521 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.417 4.909 261.226 3.604 -3.075 233.570 291.828 -2.738 283.570 8.286 -8.302 269.679 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30767S 2024-05-16T20:34:50.000 -88.90099 -88.87184 -88.82186 -77.20182 -19.19320 -19.17186 -19.17158 -19.13343 -14.41533 -14.36498 -10.32898 -10.31635 -10.25899 -10.22781 -10.22704 -10.22654 -7.98786 -7.95848 -7.90974 -6.68414 -5.95082 -5.94781 -5.94258 -5.92222 -5.91843 -5.91245 -5.87409 -5.86648 -5.86624 -4.84614 -4.84602 -4.84419 -1.12164 -1.09563 -1.09138 -1.05060 -1.04575 -0.88953 -0.82280 -0.80120 -0.76492 -0.73408 -0.71977 -0.69795 -0.68333 -0.65106 -0.58743 -0.57248 -0.54019 -0.53003 -0.52493 -0.51653 -0.49277 -0.48636 -0.48255 -0.47245 -0.46762 -0.45171 -0.44679 -0.44593 -0.43843 -0.42464 -0.40860 -0.39844 -0.38952 -0.38006 -0.36875 -0.35651 -0.34328 -0.33960 -0.32810 -0.31392 -0.30451 -0.30059 -0.28528 -0.26310 -0.25630 -0.24825 -0.03334 -0.02766 -0.01925 -0.01528 0.00065 0.00430 0.00953 0.01413 0.01518 0.01851 0.03205 0.03439 0.03632 0.04286 0.04640 0.05076 0.05789 0.06108 0.06484 0.06801 0.07123 0.07603 0.08037 0.08186 0.08913 0.09028 0.09324 0.09396 0.10169 0.10567 0.10781 0.11039 0.11133 0.11387 0.11757 0.12486 0.13207 0.13770 0.13838 0.13931 0.14888 0.15140 0.15567 0.15796 0.16378 0.16867 0.17436 0.17663 0.17928 0.18195 0.18485 0.19564 0.19828 0.20137 0.20684 0.21339 0.21569 0.22055 0.22433 0.22952 0.23106 0.23402 0.23861 0.24102 0.24943 0.26006 0.26235 0.26665 0.27212 0.27718 0.28242 0.28528 0.28726 0.29208 0.29869 0.30229 0.30552 0.30934 0.31421 0.32185 0.32648 0.33235 0.33896 0.33984 0.34651 0.34756 0.35045 0.35475 0.35740 0.35980 0.36769 0.37327 0.37697 0.38172 0.38725 0.39139 0.41113 0.41350 0.42338 0.42897 0.44648 0.45548 0.46059 0.46845 0.47450 0.48212 0.48804 0.49867 0.50849 0.52884 0.53410 0.54861 0.55893 0.57057 0.57861 0.57986 0.59157 0.60292 0.61958 0.63105 0.63911 0.64192 0.64852 0.65917 0.66543 0.67844 0.68306 0.69478 0.69996 0.70696 0.71114 0.72317 0.72411 0.73649 0.74260 0.74766 0.75123 0.76561 0.78820 0.80217 0.81193 0.82320 0.82458 0.83393 0.85560 0.85857 0.86834 0.87088 0.87809 0.88227 0.88754 0.90467 0.91311 0.92470 0.92923 0.95296 0.95667 0.96569 0.97813 0.98497 1.00045 1.01085 1.01499 1.03051 1.05651 1.06963 1.07850 1.08622 1.08925 1.09564 1.10758 1.11414 1.12434 1.14236 1.16607 1.17140 1.19596 1.21513 1.21735 1.22981 1.24631 1.25979 1.26545 1.28620 1.29340 1.29731 1.32165 1.34584 1.35388 1.37908 1.39325 1.41523 1.42442 1.44170 1.44738 1.45785 1.47141 1.48977 1.50714 1.54003 1.54359 1.54678 1.56466 1.57468 1.58303 1.59592 1.60831 1.61107 1.61923 1.63632 1.65290 1.66218 1.66907 1.67627 1.68874 1.69283 1.70710 1.71260 1.72345 1.72856 1.73535 1.75243 1.76107 1.76951 1.78023 1.78559 1.80085 1.81179 1.82043 1.84795 1.85300 1.88713 1.88942 1.89424 1.90979 1.92227 1.95262 1.97469 1.99909 2.00609 2.00824 2.02929 2.04654 2.05468 2.06808 2.11584 2.13171 2.14371 2.15102 2.17589 2.19768 2.20761 2.21782 2.29267 2.33849 2.38311 2.43721 2.44677 2.46021 2.46830 2.47788 2.49014 2.50012 2.50474 2.51984 2.52110 2.53736 2.54477 2.55629 2.57900 2.60826 2.61713 2.64015 2.67475 2.69505 2.71623 2.72794 2.77027 2.78227 2.79208 2.80860 2.81164 2.83314 2.85681 2.86332 2.89127 2.91274 2.92662 2.95540 2.97719 2.98390 3.01756 3.02848 3.03824 3.04943 3.06449 3.08147 3.11280 3.12759 3.18374 3.19669 3.21560 3.27858 3.31388 3.33986 3.35606 3.40096 3.46743 3.49078 3.60991 3.75700 3.77888 3.78991 3.79939 3.80649 3.81455 3.82148 3.87254 3.90378 3.96596 3.99803 4.01082 4.01854 4.04565 4.15487 4.52407 4.85162 5.00743 5.04625 5.07024 5.09284 5.10741 5.15213 5.16346 5.21918 5.38677 5.43226 5.49389 5.68565 5.82617 7.14761 7.92042 7.94693 7.97547 13.90739 13.96373 14.00523 17.29741 17.34118 17.35731 17.35932 17.42855 17.44815 17.46018 17.49113 17.50606 23.80806 23.84080 23.84578 23.90587 23.91577 23.94295 35.48406 35.56701 49.88151 49.90308 49.90724 50.01355 163.27099 189.10991 189.12242 189.16558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.260897 0.212133 -0.197804 -0.315471 -0.112204 -0.111525 -0.112104 -0.390606 0.446258 -0.282370 -0.507101 -0.145472 -0.023898 -0.366091 -0.411967 -0.269540 0.264946 0.251449 0.204207 0.199176 0.199594 0.214485 0.211383 0.206974 0.191244 0.194965 0.188442 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S P O O O O N N C C C C C C 0.260897 0.212133 -0.197804 -0.315471 -0.112204 -0.111525 -0.112104 -0.390606 0.446258 -0.282370 0.009294 -0.145472 -0.023898 0.236887 0.220875 0.305111 0.00000 -1.97193752e+00 -6.87133947e-01 1.50133971e+00 2.73417020e+02 4.90898646e+00 2.61225783e+02 3.60445288e+00 -3.07478865e+00 2.33570014e+02 -2.4890 -0.0005 0.0003 0.0009 6.1276 14.5459 23.4946 48.5712 67.2255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8200 48.5116 67.2226 70.0523 84.1037 98.3673 108.7688 112.9184 125.4844 144.8745 159.2247 169.3414 186.6490 195.3305 203.3705 216.9024 260.0459 290.0534 315.5362 360.3622 377.0303 380.8369 410.6059 433.2797 443.6985 456.5903 536.0448 584.1116 598.6920 616.9419 625.3051 652.9131 741.9836 767.0991 773.4835 786.2997 919.1846 948.7837 985.3269 987.4334 1053.0980 1144.6877 1167.3283 1169.0386 1171.9777 1186.5064 1190.6953 1209.9509 1247.8868 1290.8441 1338.2724 1367.7257 1459.1087 1466.8844 1470.4103 1471.9846 1472.7304 1473.0960 1475.6249 1476.3706 1480.1879 1484.3857 1612.0244 1685.9469 3047.8137 3051.9964 3055.8172 3102.4460 3129.1555 3135.5056 3140.4049 3163.2426 3164.9980 3176.9851 3178.8668 5.6704 4.7832 1.6114 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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 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1927,-.1944,-1.7578;-2.7263,.0349,1.3818;3.7033,.6582,.281;1.9149,-.115,.2347;1.6967,-1.5772,.8676;.7722,.6059,1.1144;-3.1077,2.3013,.07;-1.3297,-2.2353,.9541;-1.3652,-.6039,-.6996;-1.8275,.6708,-.9796;-.3826,-1.1786,-1.5827;-1.6694,-1.1506,.5201;-2.527,1.1129,.0037;2.4561,-2.7253,.4008;.5727,2.045,1.0499;-2.871,3.2059,-1.0458;-.1543,-2.1811,-1.2318;-.7704,-1.2208,-2.5999;3.5112,-2.6014,.6483;2.33,-2.8548,-.6757;2.0412,-3.5802,.9293;1.449,2.5619,1.4424;-.292,2.2475,1.6776;.37,2.356,.0242;-1.8022,3.4018,-1.1393;-3.4088,4.114,-.787;-3.265,2.7722,-1.9654; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/water/CON #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 Methidathion CONF71 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 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 466 A 450 A 450 720 466 78 78 1832.7305597742 27 27 27 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 -0.0358925754 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.026760 0.000000 3.344688 6.552835 0.000000 2.120876 4.783129 1.948968 0.000000 3.009846 4.735574 3.060666 1.608186 0.000000 3.011135 3.554793 3.047757 1.612201 2.383584 0.000000 5.297472 2.646203 7.009582 5.575981 6.225800 4.360998 0.000000 4.228737 2.699547 5.844332 3.942114 3.098265 3.537786 4.952132 0.000000 2.798323 2.567611 5.314530 3.445392 3.574676 3.053244 3.474010 2.323188 0.000000 3.236638 2.605414 5.672630 4.012105 4.570032 3.338692 2.323588 3.525968 1.384584 0.000000 1.865711 3.969128 4.852002 3.116524 3.238279 3.433991 4.718847 2.906722 1.440769 2.423197 0.000000 3.780825 1.806968 5.674011 3.741730 3.410698 3.065862 3.766532 1.216708 1.370707 2.364631 2.465435 0.000000 4.318395 1.760966 6.253059 4.614269 5.081611 3.517862 1.324275 3.680742 2.189063 1.285150 3.516608 2.475057 0.000000 3.558249 5.952966 3.608005 2.670979 1.453517 3.800186 7.505412 3.857198 4.507002 5.638052 3.792709 4.417354 6.302452 0.000000 3.644610 3.877343 3.509316 2.670506 3.796974 1.454311 3.817240 4.685040 3.719297 3.430483 4.270299 3.939498 3.401728 5.169547 0.000000 5.346316 3.996096 7.174463 5.964262 6.884958 4.969790 1.455798 5.998493 4.111214 2.742262 5.069967 4.782762 2.366438 8.102420 4.195086 0.000000 2.457289 4.284454 5.023121 3.271273 2.863320 3.759040 5.523482 2.482417 2.058391 3.316089 1.086394 2.535010 4.243442 3.126641 4.857495 6.036121 0.000000 2.369822 4.610422 5.643020 4.058093 4.270476 4.417198 4.999615 3.738028 2.084599 2.705707 1.089374 3.247649 3.912850 4.655938 5.078415 5.140345 1.781416 0.000000 4.118051 6.811308 3.285783 2.983518 2.095114 4.243336 8.257112 4.864291 5.439271 6.469807 4.707795 5.381375 7.118396 1.090819 5.512242 8.793552 4.140977 5.548758 0.000000 3.089074 6.176584 3.891314 2.916838 2.101265 4.196169 7.530636 4.053803 4.326883 5.459612 3.315235 4.508811 6.308387 1.091562 5.484027 7.995015 2.633506 3.998167 1.792306 0.000000 4.405052 6.000271 4.598571 3.536430 2.033385 4.378174 7.863960 3.629368 4.807839 6.056567 4.237100 4.454102 6.614499 1.087355 5.815030 8.607116 3.383565 5.091904 1.788272 1.784824 0.000000 4.231382 4.880784 3.170963 2.973433 4.186162 2.095638 4.766006 5.565329 4.746597 4.491922 5.147590 4.935338 4.469686 5.482107 1.090445 5.026730 5.676126 5.964400 5.616276 5.882482 6.191923 0.000000 4.468740 3.302878 4.520922 3.540267 4.386269 2.035833 3.242765 4.657949 3.864397 3.450269 4.730385 3.845064 3.014101 5.823304 1.087473 3.871234 5.300622 5.527626 6.247817 6.200566 6.321924 1.784669 0.000000 3.218247 4.100910 3.749573 2.921742 4.235727 2.100723 3.478476 4.983366 3.506572 2.945577 3.955022 4.086720 3.152543 5.505705 1.090843 3.517314 4.736873 4.580327 5.901845 5.611078 6.233052 1.793833 1.784288 0.000000 4.720717 4.306479 6.313142 5.298356 6.407861 4.418566 2.092390 6.031842 4.053454 2.735802 4.815855 4.847252 2.659087 7.618822 3.503428 1.090636 5.821796 4.956423 8.213777 7.512406 8.234100 4.235683 3.398253 2.676971 0.000000 6.378029 4.669932 7.979080 6.875303 7.822629 5.779495 2.027614 6.904224 5.142280 3.793866 6.148437 5.696518 3.226317 9.087558 4.848450 1.086684 7.100574 6.221551 9.748987 9.028380 9.583842 5.565730 4.390044 4.245974 1.792348 0.000000 5.358660 4.357360 7.620535 6.325129 7.180636 5.520541 2.095102 6.111020 4.075552 2.730260 4.905510 4.910427 2.678624 8.279624 4.934445 1.090385 5.894920 4.750764 9.034576 8.039381 8.768645 5.820528 4.731301 4.164723 1.793984 1.791539 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2047,-.4187,1.7696;-2.5376,1.1407,-1.2022;3.3137,-1.7188,-.4773;1.8805,-.4193,-.2407;2.164,1.1133,-.637;.573,-.5796,-1.1701;-3.6596,-1.0503,-.2311;-.4741,2.7319,-.4969;-1.0634,.966,.8928;-1.9236,-.1139,.9971;.0447,1.042,1.8104;-1.1574,1.7649,-.217;-2.7198,-.1436,-.0113;3.2551,1.8615,-.0351;-.0912,-1.8653,-1.3144;-3.7465,-2.1445,.7252;.5948,1.956,1.6049;-.3179,1.05,2.8377;4.2126,1.4387,-.3423;3.1679,1.856,1.053;3.1514,2.8764,-.4113;.5692,-2.5731,-1.8163;-.9678,-1.673,-1.9286;-.3958,-2.2483,-.3394;-2.8034,-2.692,.7435;-4.5513,-2.7742,.3556;-3.9846,-1.7544,1.7152; 0.5847319 0.2703263 0.2375615 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= 450 RedAO= T EigKep= 1.60D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 461 461 461 461 461 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95417186308 -2181.95417186 1 2.177323877606e+03 -8.830804177315e+03 2.638821123220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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. PT444S 2024-05-16T20:35:11.000 -88.90099 -88.87184 -88.82186 -77.20182 -19.19320 -19.17186 -19.17158 -19.13343 -14.41533 -14.36498 -10.32898 -10.31635 -10.25899 -10.22781 -10.22704 -10.22654 -7.98786 -7.95848 -7.90974 -6.68414 -5.95082 -5.94781 -5.94258 -5.92222 -5.91843 -5.91245 -5.87409 -5.86648 -5.86624 -4.84614 -4.84602 -4.84419 -1.12164 -1.09563 -1.09138 -1.05060 -1.04575 -0.88953 -0.82280 -0.80120 -0.76492 -0.73408 -0.71977 -0.69795 -0.68333 -0.65106 -0.58743 -0.57248 -0.54019 -0.53003 -0.52493 -0.51653 -0.49277 -0.48636 -0.48255 -0.47245 -0.46762 -0.45171 -0.44679 -0.44593 -0.43843 -0.42464 -0.40860 -0.39844 -0.38952 -0.38006 -0.36875 -0.35651 -0.34328 -0.33960 -0.32810 -0.31392 -0.30451 -0.30059 -0.28528 -0.26310 -0.25630 -0.24825 -0.03334 -0.02766 -0.01925 -0.01528 0.00065 0.00430 0.00953 0.01413 0.01518 0.01851 0.03205 0.03439 0.03632 0.04286 0.04640 0.05076 0.05789 0.06108 0.06484 0.06801 0.07123 0.07603 0.08037 0.08186 0.08913 0.09028 0.09324 0.09396 0.10169 0.10567 0.10781 0.11039 0.11133 0.11387 0.11757 0.12486 0.13207 0.13770 0.13838 0.13931 0.14888 0.15140 0.15567 0.15796 0.16378 0.16867 0.17436 0.17663 0.17928 0.18195 0.18485 0.19564 0.19828 0.20137 0.20684 0.21339 0.21569 0.22055 0.22433 0.22952 0.23106 0.23402 0.23861 0.24102 0.24943 0.26006 0.26235 0.26665 0.27212 0.27718 0.28242 0.28528 0.28726 0.29208 0.29869 0.30229 0.30552 0.30934 0.31421 0.32185 0.32648 0.33235 0.33896 0.33984 0.34651 0.34756 0.35045 0.35475 0.35740 0.35980 0.36769 0.37327 0.37697 0.38172 0.38725 0.39139 0.41113 0.41350 0.42338 0.42897 0.44648 0.45548 0.46059 0.46845 0.47450 0.48212 0.48804 0.49867 0.50849 0.52884 0.53410 0.54861 0.55893 0.57057 0.57861 0.57986 0.59157 0.60292 0.61958 0.63105 0.63911 0.64192 0.64852 0.65917 0.66543 0.67844 0.68306 0.69478 0.69996 0.70696 0.71114 0.72317 0.72411 0.73649 0.74260 0.74766 0.75123 0.76561 0.78820 0.80217 0.81193 0.82320 0.82458 0.83393 0.85560 0.85857 0.86834 0.87088 0.87809 0.88227 0.88754 0.90467 0.91311 0.92470 0.92923 0.95296 0.95667 0.96569 0.97813 0.98497 1.00045 1.01085 1.01499 1.03051 1.05651 1.06963 1.07850 1.08622 1.08925 1.09564 1.10758 1.11414 1.12434 1.14236 1.16607 1.17140 1.19596 1.21513 1.21735 1.22981 1.24631 1.25979 1.26545 1.28620 1.29340 1.29731 1.32165 1.34584 1.35388 1.37908 1.39325 1.41523 1.42442 1.44170 1.44738 1.45785 1.47141 1.48977 1.50714 1.54003 1.54359 1.54678 1.56466 1.57468 1.58303 1.59592 1.60831 1.61107 1.61923 1.63632 1.65290 1.66218 1.66907 1.67627 1.68874 1.69283 1.70710 1.71260 1.72345 1.72856 1.73535 1.75243 1.76107 1.76951 1.78023 1.78559 1.80085 1.81179 1.82043 1.84795 1.85300 1.88713 1.88942 1.89424 1.90979 1.92227 1.95262 1.97469 1.99909 2.00609 2.00824 2.02929 2.04654 2.05468 2.06808 2.11584 2.13171 2.14371 2.15102 2.17589 2.19768 2.20761 2.21782 2.29267 2.33849 2.38311 2.43721 2.44677 2.46021 2.46830 2.47788 2.49014 2.50012 2.50474 2.51984 2.52110 2.53736 2.54477 2.55629 2.57900 2.60826 2.61713 2.64015 2.67475 2.69505 2.71623 2.72794 2.77027 2.78227 2.79208 2.80860 2.81164 2.83314 2.85681 2.86332 2.89127 2.91274 2.92662 2.95540 2.97719 2.98390 3.01756 3.02848 3.03824 3.04943 3.06449 3.08147 3.11280 3.12759 3.18374 3.19669 3.21560 3.27858 3.31388 3.33986 3.35606 3.40096 3.46743 3.49078 3.60991 3.75700 3.77888 3.78991 3.79939 3.80649 3.81455 3.82148 3.87254 3.90378 3.96596 3.99803 4.01082 4.01854 4.04565 4.15487 4.52407 4.85162 5.00742 5.04625 5.07024 5.09284 5.10741 5.15213 5.16346 5.21918 5.38677 5.43226 5.49389 5.68565 5.82617 7.14761 7.92042 7.94693 7.97547 13.90739 13.96373 14.00523 17.29741 17.34118 17.35731 17.35932 17.42855 17.44815 17.46018 17.49113 17.50606 23.80806 23.84080 23.84578 23.90587 23.91577 23.94295 35.48406 35.56701 49.88151 49.90308 49.90724 50.01355 163.27099 189.10991 189.12242 189.16558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.260897 0.212134 -0.197804 -0.315471 -0.112204 -0.111526 -0.112104 -0.390607 0.446259 -0.282370 -0.507102 -0.145471 -0.023899 -0.366091 -0.411967 -0.269540 0.264946 0.251449 0.204207 0.199176 0.199594 0.214485 0.211383 0.206974 0.191244 0.194965 0.188442 -0.00000 -5.0122 -1.7465 3.8160 6.5371 -119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607 2.2689 -2.3276 0.0587 24.2475 -0.1338 8.5607 -67.3387 -35.0546 9.0134 -26.1841 23.1048 19.7472 -19.0071 8.5980 10.7773 8.7112 -3958.3082 -1628.7212 -872.5582 359.6578 -60.1205 192.8675 32.4762 -1.6554 29.7192 -821.9409 -844.1573 -400.1684 -42.0279 -15.1507 25.8221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Methidathion CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.9541719 RMSD=4.573e-09 Dipole=-1.6987243,1.0659488,-1.610221 Quadrupole=-9.6547593,11.5510396,-1.8962803,-14.3837848,4.8058301,4.8292063 PG=C01[X(C6H11N2O4P1S3)] 0 1.1927197375 -0.1944334874 -1.7578478208 0 -2.7262665635 0.0349352779 1.3817776609 0 3.7033147787 0.6581710446 0.2810045257 0 1.9148640823 -0.1149905339 0.2347158737 0 1.6966656835 -1.5772030199 0.8676354302 0 0.7721685782 0.6058931154 1.1143549499 0 -3.1077068055 2.3012506034 0.0700189427 0 -1.3296581575 -2.2353326307 0.9540814811 0 -1.3651954445 -0.6039439805 -0.6995546169 0 -1.8274628995 0.6707978218 -0.9795805473 0 -0.3825792335 -1.1786329669 -1.5827389719 0 -1.6693522005 -1.1506118265 0.5200684797 0 -2.5270151024 1.1129334475 0.0036559347 0 2.4560822435 -2.7252815218 0.4008232079 0 0.5727069586 2.0450196608 1.0499296981 0 -2.8710141377 3.2058756035 -1.0457662799 0 -0.1543423568 -2.181131564 -1.2318021622 0 -0.7703594052 -1.2207607327 -2.5998858291 0 3.5111960819 -2.6013573901 0.6483374414 0 2.3300472412 -2.854838553 -0.6756697302 0 2.041239605 -3.5802304549 0.9293209596 0 1.4489903818 2.5619119278 1.4423829726 0 -0.2919601525 2.2475501413 1.6775675901 0 0.3700364588 2.3559925099 0.024181937 0 -1.8022111447 3.4018143163 -1.1393343559 0 -3.4088087484 4.1140048399 -0.7869983811 0 -3.2649680103 2.7722456005 -1.9653884777 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1927,-.1944,-1.7578;-2.7263,.0349,1.3818;3.7033,.6582,.281;1.9149,-.115,.2347;1.6967,-1.5772,.8676;.7722,.6059,1.1144;-3.1077,2.3013,.07;-1.3297,-2.2353,.9541;-1.3652,-.6039,-.6996;-1.8275,.6708,-.9796;-.3826,-1.1786,-1.5827;-1.6694,-1.1506,.5201;-2.527,1.1129,.0037;2.4561,-2.7253,.4008;.5727,2.045,1.0499;-2.871,3.2059,-1.0458;-.1543,-2.1811,-1.2318;-.7704,-1.2208,-2.5999;3.5112,-2.6014,.6483;2.33,-2.8548,-.6757;2.0412,-3.5802,.9293;1.449,2.5619,1.4424;-.292,2.2475,1.6776;.37,2.356,.0242;-1.8022,3.4018,-1.1393;-3.4088,4.114,-.787;-3.265,2.7722,-1.9654; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/water/CON #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 Methidathion CONF71 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 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 466 A 450 A 450 720 466 78 78 1832.7305597742 27 27 27 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 -0.0358925754 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.026760 0.000000 3.344688 6.552835 0.000000 2.120876 4.783129 1.948968 0.000000 3.009846 4.735574 3.060666 1.608186 0.000000 3.011135 3.554793 3.047757 1.612201 2.383584 0.000000 5.297472 2.646203 7.009582 5.575981 6.225800 4.360998 0.000000 4.228737 2.699547 5.844332 3.942114 3.098265 3.537786 4.952132 0.000000 2.798323 2.567611 5.314530 3.445392 3.574676 3.053244 3.474010 2.323188 0.000000 3.236638 2.605414 5.672630 4.012105 4.570032 3.338692 2.323588 3.525968 1.384584 0.000000 1.865711 3.969128 4.852002 3.116524 3.238279 3.433991 4.718847 2.906722 1.440769 2.423197 0.000000 3.780825 1.806968 5.674011 3.741730 3.410698 3.065862 3.766532 1.216708 1.370707 2.364631 2.465435 0.000000 4.318395 1.760966 6.253059 4.614269 5.081611 3.517862 1.324275 3.680742 2.189063 1.285150 3.516608 2.475057 0.000000 3.558249 5.952966 3.608005 2.670979 1.453517 3.800186 7.505412 3.857198 4.507002 5.638052 3.792709 4.417354 6.302452 0.000000 3.644610 3.877343 3.509316 2.670506 3.796974 1.454311 3.817240 4.685040 3.719297 3.430483 4.270299 3.939498 3.401728 5.169547 0.000000 5.346316 3.996096 7.174463 5.964262 6.884958 4.969790 1.455798 5.998493 4.111214 2.742262 5.069967 4.782762 2.366438 8.102420 4.195086 0.000000 2.457289 4.284454 5.023121 3.271273 2.863320 3.759040 5.523482 2.482417 2.058391 3.316089 1.086394 2.535010 4.243442 3.126641 4.857495 6.036121 0.000000 2.369822 4.610422 5.643020 4.058093 4.270476 4.417198 4.999615 3.738028 2.084599 2.705707 1.089374 3.247649 3.912850 4.655938 5.078415 5.140345 1.781416 0.000000 4.118051 6.811308 3.285783 2.983518 2.095114 4.243336 8.257112 4.864291 5.439271 6.469807 4.707795 5.381375 7.118396 1.090819 5.512242 8.793552 4.140977 5.548758 0.000000 3.089074 6.176584 3.891314 2.916838 2.101265 4.196169 7.530636 4.053803 4.326883 5.459612 3.315235 4.508811 6.308387 1.091562 5.484027 7.995015 2.633506 3.998167 1.792306 0.000000 4.405052 6.000271 4.598571 3.536430 2.033385 4.378174 7.863960 3.629368 4.807839 6.056567 4.237100 4.454102 6.614499 1.087355 5.815030 8.607116 3.383565 5.091904 1.788272 1.784824 0.000000 4.231382 4.880784 3.170963 2.973433 4.186162 2.095638 4.766006 5.565329 4.746597 4.491922 5.147590 4.935338 4.469686 5.482107 1.090445 5.026730 5.676126 5.964400 5.616276 5.882482 6.191923 0.000000 4.468740 3.302878 4.520922 3.540267 4.386269 2.035833 3.242765 4.657949 3.864397 3.450269 4.730385 3.845064 3.014101 5.823304 1.087473 3.871234 5.300622 5.527626 6.247817 6.200566 6.321924 1.784669 0.000000 3.218247 4.100910 3.749573 2.921742 4.235727 2.100723 3.478476 4.983366 3.506572 2.945577 3.955022 4.086720 3.152543 5.505705 1.090843 3.517314 4.736873 4.580327 5.901845 5.611078 6.233052 1.793833 1.784288 0.000000 4.720717 4.306479 6.313142 5.298356 6.407861 4.418566 2.092390 6.031842 4.053454 2.735802 4.815855 4.847252 2.659087 7.618822 3.503428 1.090636 5.821796 4.956423 8.213777 7.512406 8.234100 4.235683 3.398253 2.676971 0.000000 6.378029 4.669932 7.979080 6.875303 7.822629 5.779495 2.027614 6.904224 5.142280 3.793866 6.148437 5.696518 3.226317 9.087558 4.848450 1.086684 7.100574 6.221551 9.748987 9.028380 9.583842 5.565730 4.390044 4.245974 1.792348 0.000000 5.358660 4.357360 7.620535 6.325129 7.180636 5.520541 2.095102 6.111020 4.075552 2.730260 4.905510 4.910427 2.678624 8.279624 4.934445 1.090385 5.894920 4.750764 9.034576 8.039381 8.768645 5.820528 4.731301 4.164723 1.793984 1.791539 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2047,-.4187,1.7696;-2.5376,1.1407,-1.2022;3.3137,-1.7188,-.4773;1.8805,-.4193,-.2407;2.164,1.1133,-.637;.573,-.5796,-1.1701;-3.6596,-1.0503,-.2311;-.4741,2.7319,-.4969;-1.0634,.966,.8928;-1.9236,-.1139,.9971;.0447,1.042,1.8104;-1.1574,1.7649,-.217;-2.7198,-.1436,-.0113;3.2551,1.8615,-.0351;-.0912,-1.8653,-1.3144;-3.7465,-2.1445,.7252;.5948,1.956,1.6049;-.3179,1.05,2.8377;4.2126,1.4387,-.3423;3.1679,1.856,1.053;3.1514,2.8764,-.4113;.5692,-2.5731,-1.8163;-.9678,-1.673,-1.9286;-.3958,-2.2483,-.3394;-2.8034,-2.692,.7435;-4.5513,-2.7742,.3556;-3.9846,-1.7544,1.7152; 0.5847319 0.2703263 0.2375615 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= 450 RedAO= T EigKep= 1.60D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 461 461 461 461 461 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95417186307 -2181.95417186 1 2.177323877606e+03 -8.830804177315e+03 2.638821123220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8682 254.68 0.0113 0.000 76 79 0.13734 78 79 0.60977 78 80 0.23974 78 81 -0.15956 -2181.77527009 2 Singlet-A 5.2068 238.12 0.0007 0.000 75 79 0.12130 77 79 0.48266 77 80 0.25729 77 81 0.35657 77 82 -0.11553 78 81 0.13064 3 Singlet-A 5.2636 235.55 0.0794 0.000 76 81 -0.12135 78 79 -0.23443 78 80 0.63011 4 Singlet-A 5.3573 231.43 0.0032 0.000 77 79 -0.37333 77 80 0.47921 77 81 0.25404 77 82 0.16323 5 Singlet-A 5.3824 230.35 0.0166 0.000 76 79 -0.22849 76 80 -0.22520 76 81 -0.17384 77 79 -0.10262 78 79 0.21089 78 81 0.53014 6 Singlet-A 5.5840 222.03 0.1181 0.000 76 79 0.23567 76 80 -0.24728 76 81 -0.15343 78 82 0.55103 7 Singlet-A 5.6036 221.26 0.0011 0.000 76 79 0.47561 76 80 0.15853 76 81 0.27929 78 81 0.35277 8 Singlet-A 5.6863 218.04 0.0234 0.000 76 79 -0.30121 76 80 0.41235 76 81 0.19121 77 80 -0.12426 78 81 0.16801 78 82 0.34937 9 Singlet-A 5.7412 215.95 0.0171 0.000 74 79 -0.13075 77 79 -0.19516 77 80 -0.37184 77 81 0.48755 78 82 -0.13158 10 Singlet-A 5.8499 211.94 0.0588 0.000 75 79 -0.11798 75 80 -0.10936 75 81 -0.12426 77 79 0.19120 77 80 -0.12306 77 82 0.55256 77 83 -0.11332 77 84 0.13396 PT14234.500S 2024-05-16T20:45:11.000 -88.90099 -88.87184 -88.82186 -77.20182 -19.19320 -19.17186 -19.17158 -19.13343 -14.41533 -14.36498 -10.32898 -10.31635 -10.25899 -10.22781 -10.22704 -10.22654 -7.98786 -7.95848 -7.90974 -6.68414 -5.95082 -5.94781 -5.94258 -5.92222 -5.91843 -5.91245 -5.87409 -5.86648 -5.86624 -4.84614 -4.84602 -4.84419 -1.12164 -1.09563 -1.09138 -1.05060 -1.04575 -0.88953 -0.82280 -0.80120 -0.76492 -0.73408 -0.71977 -0.69795 -0.68333 -0.65106 -0.58743 -0.57248 -0.54019 -0.53003 -0.52493 -0.51653 -0.49277 -0.48636 -0.48255 -0.47245 -0.46762 -0.45171 -0.44679 -0.44593 -0.43843 -0.42464 -0.40860 -0.39844 -0.38952 -0.38006 -0.36875 -0.35651 -0.34328 -0.33960 -0.32810 -0.31392 -0.30451 -0.30059 -0.28528 -0.26310 -0.25630 -0.24825 -0.03334 -0.02766 -0.01925 -0.01528 0.00065 0.00430 0.00953 0.01413 0.01518 0.01851 0.03205 0.03439 0.03632 0.04286 0.04640 0.05076 0.05789 0.06108 0.06484 0.06801 0.07123 0.07603 0.08037 0.08186 0.08913 0.09028 0.09324 0.09396 0.10169 0.10567 0.10781 0.11039 0.11133 0.11387 0.11757 0.12486 0.13207 0.13770 0.13838 0.13931 0.14888 0.15140 0.15567 0.15796 0.16378 0.16867 0.17436 0.17663 0.17928 0.18195 0.18485 0.19564 0.19828 0.20137 0.20684 0.21339 0.21569 0.22055 0.22433 0.22952 0.23106 0.23402 0.23861 0.24102 0.24943 0.26006 0.26235 0.26665 0.27212 0.27718 0.28242 0.28528 0.28726 0.29208 0.29869 0.30229 0.30552 0.30934 0.31421 0.32185 0.32648 0.33235 0.33896 0.33984 0.34651 0.34756 0.35045 0.35475 0.35740 0.35980 0.36769 0.37327 0.37697 0.38172 0.38725 0.39139 0.41113 0.41350 0.42338 0.42897 0.44648 0.45548 0.46059 0.46845 0.47450 0.48212 0.48804 0.49867 0.50849 0.52884 0.53410 0.54861 0.55893 0.57057 0.57861 0.57986 0.59157 0.60292 0.61958 0.63105 0.63911 0.64192 0.64852 0.65917 0.66543 0.67844 0.68306 0.69478 0.69996 0.70696 0.71114 0.72317 0.72411 0.73649 0.74260 0.74766 0.75123 0.76561 0.78820 0.80217 0.81193 0.82320 0.82458 0.83393 0.85560 0.85857 0.86834 0.87088 0.87809 0.88227 0.88754 0.90467 0.91311 0.92470 0.92923 0.95296 0.95667 0.96569 0.97813 0.98497 1.00045 1.01085 1.01499 1.03051 1.05651 1.06963 1.07850 1.08622 1.08925 1.09564 1.10758 1.11414 1.12434 1.14236 1.16607 1.17140 1.19596 1.21513 1.21735 1.22981 1.24631 1.25979 1.26545 1.28620 1.29340 1.29731 1.32165 1.34584 1.35388 1.37908 1.39325 1.41523 1.42442 1.44170 1.44738 1.45785 1.47141 1.48977 1.50714 1.54003 1.54359 1.54678 1.56466 1.57468 1.58303 1.59592 1.60831 1.61107 1.61923 1.63632 1.65290 1.66218 1.66907 1.67627 1.68874 1.69283 1.70710 1.71260 1.72345 1.72856 1.73535 1.75243 1.76107 1.76951 1.78023 1.78559 1.80085 1.81179 1.82043 1.84795 1.85300 1.88713 1.88942 1.89424 1.90979 1.92227 1.95262 1.97469 1.99909 2.00609 2.00824 2.02929 2.04654 2.05468 2.06808 2.11584 2.13171 2.14371 2.15102 2.17589 2.19768 2.20761 2.21782 2.29267 2.33849 2.38311 2.43721 2.44677 2.46021 2.46830 2.47788 2.49014 2.50012 2.50474 2.51984 2.52110 2.53736 2.54477 2.55629 2.57900 2.60826 2.61713 2.64015 2.67475 2.69505 2.71623 2.72794 2.77027 2.78227 2.79208 2.80860 2.81164 2.83314 2.85681 2.86332 2.89127 2.91274 2.92662 2.95540 2.97719 2.98390 3.01756 3.02848 3.03824 3.04943 3.06449 3.08147 3.11280 3.12759 3.18374 3.19669 3.21560 3.27858 3.31388 3.33986 3.35606 3.40096 3.46743 3.49078 3.60991 3.75700 3.77888 3.78991 3.79939 3.80649 3.81455 3.82148 3.87254 3.90378 3.96596 3.99803 4.01082 4.01854 4.04565 4.15487 4.52407 4.85162 5.00742 5.04625 5.07024 5.09284 5.10741 5.15213 5.16346 5.21918 5.38677 5.43226 5.49389 5.68565 5.82617 7.14761 7.92042 7.94693 7.97547 13.90739 13.96373 14.00523 17.29741 17.34118 17.35731 17.35932 17.42855 17.44815 17.46018 17.49113 17.50606 23.80806 23.84080 23.84578 23.90587 23.91577 23.94295 35.48406 35.56701 49.88151 49.90308 49.90724 50.01355 163.27099 189.10991 189.12242 189.16558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.260897 0.212134 -0.197804 -0.315471 -0.112204 -0.111526 -0.112104 -0.390607 0.446259 -0.282370 -0.507102 -0.145471 -0.023899 -0.366091 -0.411967 -0.269540 0.264946 0.251449 0.204207 0.199176 0.199594 0.214485 0.211383 0.206974 0.191244 0.194965 0.188442 -0.00000 -5.0122 -1.7465 3.8160 6.5371 -119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607 2.2689 -2.3276 0.0587 24.2475 -0.1338 8.5607 -67.3387 -35.0546 9.0134 -26.1841 23.1048 19.7472 -19.0071 8.5980 10.7773 8.7112 -3958.3082 -1628.7212 -872.5582 359.6578 -60.1205 192.8675 32.4762 -1.6554 29.7192 -821.9409 -844.1573 -400.1684 -42.0279 -15.1507 25.8221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Methidathion CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.9541719 RMSD=4.569e-09 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1927197375 -0.1944334874 -1.7578478208 0 -2.7262665635 0.0349352779 1.3817776609 0 3.7033147787 0.6581710446 0.2810045257 0 1.9148640823 -0.1149905339 0.2347158737 0 1.6966656835 -1.5772030199 0.8676354302 0 0.7721685782 0.6058931154 1.1143549499 0 -3.1077068055 2.3012506034 0.0700189427 0 -1.3296581575 -2.2353326307 0.9540814811 0 -1.3651954445 -0.6039439805 -0.6995546169 0 -1.8274628995 0.6707978218 -0.9795805473 0 -0.3825792335 -1.1786329669 -1.5827389719 0 -1.6693522005 -1.1506118265 0.5200684797 0 -2.5270151024 1.1129334475 0.0036559347 0 2.4560822435 -2.7252815218 0.4008232079 0 0.5727069586 2.0450196608 1.0499296981 0 -2.8710141377 3.2058756035 -1.0457662799 0 -0.1543423568 -2.181131564 -1.2318021622 0 -0.7703594052 -1.2207607327 -2.5998858291 0 3.5111960819 -2.6013573901 0.6483374414 0 2.3300472412 -2.854838553 -0.6756697302 0 2.041239605 -3.5802304549 0.9293209596 0 1.4489903818 2.5619119278 1.4423829726 0 -0.2919601525 2.2475501413 1.6775675901 0 0.3700364588 2.3559925099 0.024181937 0 -1.8022111447 3.4018143163 -1.1393343559 0 -3.4088087484 4.1140048399 -0.7869983811 0 -3.2649680103 2.7722456005 -1.9653884777 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1927,-.1944,-1.7578;-2.7263,.0349,1.3818;3.7033,.6582,.281;1.9149,-.115,.2347;1.6967,-1.5772,.8676;.7722,.6059,1.1144;-3.1077,2.3013,.07;-1.3297,-2.2353,.9541;-1.3652,-.6039,-.6996;-1.8275,.6708,-.9796;-.3826,-1.1786,-1.5827;-1.6694,-1.1506,.5201;-2.527,1.1129,.0037;2.4561,-2.7253,.4008;.5727,2.045,1.0499;-2.871,3.2059,-1.0458;-.1543,-2.1811,-1.2318;-.7704,-1.2208,-2.5999;3.5112,-2.6014,.6483;2.33,-2.8548,-.6757;2.0412,-3.5802,.9293;1.449,2.5619,1.4424;-.292,2.2475,1.6776;.37,2.356,.0242;-1.8022,3.4018,-1.1393;-3.4088,4.114,-.787;-3.265,2.7722,-1.9654; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/water/CON #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 Methidathion CONF71 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 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 851 A 755 A 755 1105 851 78 78 1832.7305597742 27 27 27 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 -0.0358925754 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.026760 0.000000 3.344688 6.552835 0.000000 2.120876 4.783129 1.948968 0.000000 3.009846 4.735574 3.060666 1.608186 0.000000 3.011135 3.554793 3.047757 1.612201 2.383584 0.000000 5.297472 2.646203 7.009582 5.575981 6.225800 4.360998 0.000000 4.228737 2.699547 5.844332 3.942114 3.098265 3.537786 4.952132 0.000000 2.798323 2.567611 5.314530 3.445392 3.574676 3.053244 3.474010 2.323188 0.000000 3.236638 2.605414 5.672630 4.012105 4.570032 3.338692 2.323588 3.525968 1.384584 0.000000 1.865711 3.969128 4.852002 3.116524 3.238279 3.433991 4.718847 2.906722 1.440769 2.423197 0.000000 3.780825 1.806968 5.674011 3.741730 3.410698 3.065862 3.766532 1.216708 1.370707 2.364631 2.465435 0.000000 4.318395 1.760966 6.253059 4.614269 5.081611 3.517862 1.324275 3.680742 2.189063 1.285150 3.516608 2.475057 0.000000 3.558249 5.952966 3.608005 2.670979 1.453517 3.800186 7.505412 3.857198 4.507002 5.638052 3.792709 4.417354 6.302452 0.000000 3.644610 3.877343 3.509316 2.670506 3.796974 1.454311 3.817240 4.685040 3.719297 3.430483 4.270299 3.939498 3.401728 5.169547 0.000000 5.346316 3.996096 7.174463 5.964262 6.884958 4.969790 1.455798 5.998493 4.111214 2.742262 5.069967 4.782762 2.366438 8.102420 4.195086 0.000000 2.457289 4.284454 5.023121 3.271273 2.863320 3.759040 5.523482 2.482417 2.058391 3.316089 1.086394 2.535010 4.243442 3.126641 4.857495 6.036121 0.000000 2.369822 4.610422 5.643020 4.058093 4.270476 4.417198 4.999615 3.738028 2.084599 2.705707 1.089374 3.247649 3.912850 4.655938 5.078415 5.140345 1.781416 0.000000 4.118051 6.811308 3.285783 2.983518 2.095114 4.243336 8.257112 4.864291 5.439271 6.469807 4.707795 5.381375 7.118396 1.090819 5.512242 8.793552 4.140977 5.548758 0.000000 3.089074 6.176584 3.891314 2.916838 2.101265 4.196169 7.530636 4.053803 4.326883 5.459612 3.315235 4.508811 6.308387 1.091562 5.484027 7.995015 2.633506 3.998167 1.792306 0.000000 4.405052 6.000271 4.598571 3.536430 2.033385 4.378174 7.863960 3.629368 4.807839 6.056567 4.237100 4.454102 6.614499 1.087355 5.815030 8.607116 3.383565 5.091904 1.788272 1.784824 0.000000 4.231382 4.880784 3.170963 2.973433 4.186162 2.095638 4.766006 5.565329 4.746597 4.491922 5.147590 4.935338 4.469686 5.482107 1.090445 5.026730 5.676126 5.964400 5.616276 5.882482 6.191923 0.000000 4.468740 3.302878 4.520922 3.540267 4.386269 2.035833 3.242765 4.657949 3.864397 3.450269 4.730385 3.845064 3.014101 5.823304 1.087473 3.871234 5.300622 5.527626 6.247817 6.200566 6.321924 1.784669 0.000000 3.218247 4.100910 3.749573 2.921742 4.235727 2.100723 3.478476 4.983366 3.506572 2.945577 3.955022 4.086720 3.152543 5.505705 1.090843 3.517314 4.736873 4.580327 5.901845 5.611078 6.233052 1.793833 1.784288 0.000000 4.720717 4.306479 6.313142 5.298356 6.407861 4.418566 2.092390 6.031842 4.053454 2.735802 4.815855 4.847252 2.659087 7.618822 3.503428 1.090636 5.821796 4.956423 8.213777 7.512406 8.234100 4.235683 3.398253 2.676971 0.000000 6.378029 4.669932 7.979080 6.875303 7.822629 5.779495 2.027614 6.904224 5.142280 3.793866 6.148437 5.696518 3.226317 9.087558 4.848450 1.086684 7.100574 6.221551 9.748987 9.028380 9.583842 5.565730 4.390044 4.245974 1.792348 0.000000 5.358660 4.357360 7.620535 6.325129 7.180636 5.520541 2.095102 6.111020 4.075552 2.730260 4.905510 4.910427 2.678624 8.279624 4.934445 1.090385 5.894920 4.750764 9.034576 8.039381 8.768645 5.820528 4.731301 4.164723 1.793984 1.791539 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2047,-.4187,1.7696;-2.5376,1.1407,-1.2022;3.3137,-1.7188,-.4773;1.8805,-.4193,-.2407;2.164,1.1133,-.637;.573,-.5796,-1.1701;-3.6596,-1.0503,-.2311;-.4741,2.7319,-.4969;-1.0634,.966,.8928;-1.9236,-.1139,.9971;.0447,1.042,1.8104;-1.1574,1.7649,-.217;-2.7198,-.1436,-.0113;3.2551,1.8615,-.0351;-.0912,-1.8653,-1.3144;-3.7465,-2.1445,.7252;.5948,1.956,1.6049;-.3179,1.05,2.8377;4.2126,1.4387,-.3423;3.1679,1.856,1.053;3.1514,2.8764,-.4113;.5692,-2.5731,-1.8163;-.9678,-1.673,-1.9286;-.3958,-2.2483,-.3394;-2.8034,-2.692,.7435;-4.5513,-2.7742,.3556;-3.9846,-1.7544,1.7152; 0.5847319 0.2703263 0.2375615 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= 755 RedAO= T EigKep= 6.32D-06 NBF= 755 NBsUse= 755 1.00D-06 EigRej= -1.00D+00 NBFU= 755 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= 834 834 834 834 834 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95725712643 -2182.04536996134 -0.088112834915 -2182.04146270574 0.003907255599 -2182.04814153456 -0.006678828813 -2182.04824494391 -0.000103409352 -2182.04825847774 -0.000013533827 -2182.04826054143 -0.000002063690 -2182.04826065236 -0.000000110930 -2182.04826067603 -0.000000023676 -2182.04826067760 -0.000000001573 -2182.04826067777 -0.000000000169 -2182.04826067766 0.000000000118 -2182.04826068 12 2.176941322479e+03 -8.831239965235e+03 2.639545377451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245256262 LenY= 4244531210 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. PT15065.700S 2024-05-16T20:55:43.000 -88.89898 -88.86866 -88.81829 -77.18776 -19.19193 -19.16917 -19.16885 -19.13084 -14.41230 -14.36225 -10.32442 -10.31230 -10.25493 -10.22453 -10.22418 -10.22376 -7.98471 -7.95433 -7.90563 -6.66628 -5.94748 -5.94455 -5.94022 -5.91764 -5.91423 -5.90924 -5.86899 -5.86298 -5.86281 -4.82867 -4.82855 -4.82662 -1.11689 -1.08913 -1.08421 -1.04391 -1.04035 -0.88460 -0.81762 -0.79381 -0.75838 -0.73048 -0.71321 -0.69447 -0.67813 -0.64690 -0.58380 -0.56859 -0.53723 -0.52665 -0.52008 -0.51328 -0.48946 -0.48359 -0.48030 -0.47002 -0.46549 -0.44864 -0.44427 -0.44337 -0.43570 -0.42243 -0.40585 -0.39584 -0.38602 -0.37886 -0.36578 -0.35428 -0.34121 -0.33738 -0.32645 -0.31127 -0.30231 -0.29946 -0.28317 -0.26148 -0.25508 -0.24621 -0.03530 -0.02815 -0.01749 -0.01644 -0.00023 0.00340 0.00855 0.01369 0.01443 0.01790 0.03041 0.03332 0.03574 0.04066 0.04483 0.04902 0.05562 0.05795 0.06387 0.06583 0.06894 0.07417 0.07809 0.08029 0.08651 0.08824 0.09029 0.09200 0.09919 0.10396 0.10501 0.10735 0.10855 0.11212 0.11529 0.12132 0.12677 0.13274 0.13410 0.13646 0.14180 0.14802 0.14917 0.15405 0.15854 0.16396 0.16943 0.17153 0.17429 0.17473 0.17863 0.18633 0.19032 0.19264 0.20136 0.20259 0.20415 0.21101 0.21513 0.21834 0.22028 0.22459 0.22501 0.22962 0.23231 0.23566 0.23994 0.24363 0.25324 0.25450 0.26076 0.26370 0.26776 0.27007 0.27326 0.27932 0.28326 0.28405 0.28850 0.29294 0.29395 0.29831 0.30216 0.30400 0.30996 0.31683 0.31905 0.32198 0.32562 0.32717 0.32957 0.33424 0.33796 0.34515 0.34614 0.34986 0.35221 0.35439 0.36401 0.36715 0.36929 0.37208 0.38548 0.39197 0.39236 0.39740 0.40591 0.40931 0.41236 0.42132 0.43060 0.43582 0.44263 0.44582 0.44786 0.45304 0.45918 0.46626 0.46890 0.47420 0.48179 0.48709 0.49791 0.49936 0.50381 0.50643 0.51354 0.52421 0.53236 0.53849 0.54144 0.54494 0.54971 0.55501 0.56033 0.57397 0.57656 0.58235 0.58978 0.59230 0.59758 0.60208 0.60424 0.61992 0.63265 0.63490 0.63944 0.64357 0.64769 0.65585 0.65766 0.66249 0.67346 0.68122 0.68567 0.69102 0.69849 0.70331 0.70993 0.71793 0.72045 0.72210 0.72921 0.73794 0.74518 0.75331 0.75778 0.76096 0.76615 0.76987 0.77843 0.78210 0.79485 0.80399 0.81377 0.81755 0.82405 0.82946 0.84439 0.84563 0.85915 0.86402 0.86937 0.88292 0.88879 0.89185 0.89385 0.91011 0.91467 0.92461 0.93100 0.93375 0.94190 0.95048 0.95985 0.97342 0.97542 0.98474 0.98628 0.99625 0.99974 1.00265 1.00721 1.01217 1.02268 1.02533 1.03160 1.03689 1.03805 1.04968 1.05711 1.06213 1.06666 1.06880 1.07750 1.07921 1.08369 1.09500 1.10040 1.10213 1.10500 1.10875 1.11320 1.12173 1.12486 1.12820 1.13906 1.14630 1.14933 1.15476 1.16125 1.16435 1.17224 1.18152 1.18318 1.19036 1.20081 1.20716 1.20992 1.21758 1.22369 1.22574 1.22759 1.23382 1.23970 1.24136 1.25185 1.25560 1.26042 1.27880 1.28047 1.29182 1.30217 1.30463 1.31643 1.32469 1.33230 1.34150 1.34749 1.35193 1.35823 1.36733 1.37904 1.38046 1.38231 1.39707 1.40872 1.41333 1.42448 1.44082 1.44890 1.45359 1.46949 1.47088 1.47729 1.49727 1.50404 1.51486 1.52338 1.53396 1.53653 1.54891 1.56002 1.57096 1.58820 1.59302 1.59663 1.60313 1.63127 1.63975 1.65030 1.66235 1.66937 1.68557 1.69166 1.70074 1.70385 1.72043 1.73294 1.73730 1.75666 1.76985 1.77552 1.78177 1.80154 1.81038 1.82276 1.82473 1.83761 1.84973 1.85406 1.87244 1.87962 1.88295 1.89981 1.90614 1.92081 1.93018 1.93356 1.94345 1.95567 1.95956 1.96359 1.97101 1.98878 1.99953 2.00703 2.01310 2.02077 2.02859 2.03455 2.04090 2.06012 2.06181 2.07470 2.07772 2.09303 2.10193 2.11523 2.12726 2.13096 2.15110 2.15824 2.16424 2.17548 2.17970 2.18617 2.19595 2.21441 2.21756 2.23528 2.24625 2.27424 2.29099 2.29598 2.30307 2.31111 2.31919 2.32334 2.33836 2.35918 2.39584 2.40919 2.43200 2.44233 2.46645 2.47611 2.48159 2.48530 2.51599 2.52887 2.56322 2.57925 2.58288 2.63651 2.70330 2.71466 2.73981 2.75183 2.76702 2.77734 2.80014 2.80905 2.82571 2.84412 2.85090 2.86271 2.88334 2.88502 2.90809 2.91671 2.93472 2.94331 2.95339 2.96247 2.98090 2.99488 3.00573 3.01034 3.02136 3.03156 3.04370 3.05052 3.05801 3.07456 3.08795 3.10116 3.11529 3.12635 3.14327 3.15376 3.17574 3.18288 3.22388 3.23881 3.26161 3.28320 3.29546 3.31048 3.31767 3.32735 3.33605 3.33993 3.35606 3.36361 3.38328 3.38958 3.40057 3.40661 3.44300 3.46696 3.47812 3.48611 3.53128 3.54846 3.55231 3.56415 3.57539 3.58051 3.59278 3.60826 3.62030 3.63496 3.64669 3.66586 3.67135 3.68811 3.69784 3.71427 3.72625 3.74770 3.76070 3.77479 3.78410 3.79458 3.81831 3.82463 3.84403 3.85995 3.86838 3.89478 3.90745 3.91343 3.96168 3.97423 4.04210 4.07872 4.10488 4.12076 4.16881 4.17843 4.18653 4.20595 4.21576 4.22308 4.23540 4.25535 4.26798 4.26923 4.27800 4.29204 4.30148 4.31474 4.32286 4.34342 4.35696 4.37067 4.37806 4.39292 4.41710 4.42258 4.43771 4.45095 4.46053 4.46585 4.47876 4.49016 4.49826 4.50895 4.51552 4.51774 4.55418 4.56469 4.59251 4.60641 4.61396 4.63468 4.68614 4.71082 4.71827 4.73067 4.75189 4.78017 4.80805 4.81615 4.82042 4.83476 4.84976 4.86628 4.92235 4.95207 4.97079 5.01736 5.03012 5.04091 5.05698 5.06587 5.08406 5.09834 5.10845 5.12044 5.16045 5.16500 5.17327 5.23098 5.24714 5.26115 5.27576 5.28284 5.29587 5.31720 5.33188 5.37224 5.39046 5.42000 5.43406 5.45934 5.47057 5.48504 5.50986 5.52708 5.53853 5.56206 5.58023 5.59451 5.61026 5.61914 5.65214 5.65939 5.66346 5.69311 5.72514 5.76091 5.77574 5.78547 5.81927 5.83206 5.84689 5.86068 5.88338 5.89156 5.91721 5.99122 6.00565 6.01940 6.25516 6.29365 6.30645 6.37184 6.41989 6.43745 6.50294 6.63709 6.79977 6.92326 7.15665 7.18037 7.24510 7.25562 7.27407 7.28699 7.30259 7.33342 7.34003 7.35359 7.35573 7.38700 7.43367 7.60142 7.62303 7.72214 7.87616 7.88694 7.90312 7.91263 7.93310 7.94900 7.96840 7.99577 7.99886 8.03287 8.05711 8.11607 8.13063 8.16292 8.18032 8.19266 8.26951 8.56813 10.17032 10.44687 10.52555 10.56377 10.73446 10.78119 10.90984 10.98767 11.38441 11.92082 14.20177 14.26031 14.30422 14.38322 14.38540 14.40285 14.41100 14.41945 14.42503 14.45145 14.46714 14.47397 14.50308 14.52892 14.67227 14.70930 14.76699 14.79241 14.84864 14.94476 14.95695 15.05008 15.06112 17.44190 17.45313 17.47931 17.53315 17.76733 17.79357 17.91062 17.93316 17.94341 24.26683 24.28116 24.28844 24.30465 25.00056 25.06601 36.06634 36.26529 50.12422 50.15054 50.24156 50.42783 164.05793 189.32138 189.36133 189.51563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H -0.446001 -0.330322 -0.667671 1.056867 -0.485124 -0.442736 -0.512840 -0.755217 0.331314 -0.862160 -0.026647 0.782904 0.793230 -0.178105 -0.194181 -0.096337 0.215861 0.177698 0.180403 0.187783 0.171047 0.186549 0.188201 0.188989 0.187793 0.170417 0.178287 -0.00000 -5.1801 -1.6425 3.5859 6.5108 -118.7033 -123.4569 -120.3368 23.8880 0.1418 8.1096 2.1290 -2.6246 0.4956 23.8880 0.1418 8.1096 -70.3107 -34.1586 8.1813 -25.6331 22.3663 18.2654 -18.2444 8.8563 10.4645 7.8964 -3938.9484 -1626.6643 -867.6620 351.6608 -54.9431 187.7364 31.5201 -0.7310 28.5742 -821.4361 -839.1522 -399.2281 -41.7315 -14.6073 24.9915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-05-16T00:00:00.000 0 Single Point Methidathion CONF71water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2182.0482607 RMSD=2.740e-09 Dipole=-1.7707209,1.0632336,-1.5151101 Quadrupole=-9.6305099,11.117193,-1.4866831,-14.2663688,4.4936261,4.6917826 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1927197375 -0.1944334874 -1.7578478208 0 -2.7262665635 0.0349352779 1.3817776609 0 3.7033147787 0.6581710446 0.2810045257 0 1.9148640823 -0.1149905339 0.2347158737 0 1.6966656835 -1.5772030199 0.8676354302 0 0.7721685782 0.6058931154 1.1143549499 0 -3.1077068055 2.3012506034 0.0700189427 0 -1.3296581575 -2.2353326307 0.9540814811 0 -1.3651954445 -0.6039439805 -0.6995546169 0 -1.8274628995 0.6707978218 -0.9795805473 0 -0.3825792335 -1.1786329669 -1.5827389719 0 -1.6693522005 -1.1506118265 0.5200684797 0 -2.5270151024 1.1129334475 0.0036559347 0 2.4560822435 -2.7252815218 0.4008232079 0 0.5727069586 2.0450196608 1.0499296981 0 -2.8710141377 3.2058756035 -1.0457662799 0 -0.1543423568 -2.181131564 -1.2318021622 0 -0.7703594052 -1.2207607327 -2.5998858291 0 3.5111960819 -2.6013573901 0.6483374414 0 2.3300472412 -2.854838553 -0.6756697302 0 2.041239605 -3.5802304549 0.9293209596 0 1.4489903818 2.5619119278 1.4423829726 0 -0.2919601525 2.2475501413 1.6775675901 0 0.3700364588 2.3559925099 0.024181937 0 -1.8022111447 3.4018143163 -1.1393343559 0 -3.4088087484 4.1140048399 -0.7869983811 0 -3.2649680103 2.7722456005 -1.9653884777